Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3.log Initial command: /opt/g16/l1.exe "/tmp/Gau-66884.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= 66886. 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 14-Feb-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # PW6B95D3/6-31G(d,p) Opt=(VTight, maxcycles=500) Freq nosymm Int=Ultr aFine ---------------------------------------------------------------------- 1/6=500,7=1,18=20,19=15,26=4,38=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=1,71=1,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=500,7=1,18=20,19=15,26=4/3(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=1,71=1,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=500,7=1,18=20,19=15,26=4/3(-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; ------------------------------------- Isavuconazole_GALJUC_2113413_PW6B95D3 ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.64287 8.53416 6.93694 F -1.76558 10.90724 2.80657 F 2.49797 9.10655 -0.01578 O 1.18399 8.34787 4.50278 N 1.0382 11.42677 4.86754 N 2.28251 11.40216 5.42088 N 1.94372 13.34547 4.30627 N -0.49654 7.20691 6.49561 N 3.63674 3.98227 12.02781 C 2.77258 12.57102 5.04837 C 0.85842 12.58922 4.22253 C 0.05094 10.4007 5.1627 C 0.06801 9.17586 4.2175 C -1.27138 8.39345 4.45409 C -1.38366 7.16948 3.54674 C -1.37109 7.98118 5.90578 C -1.95981 7.66232 8.22842 C -0.82037 7.01507 7.83345 C 2.82923 4.3708 11.31543 C 0.05855 6.22018 8.70266 C -0.20214 6.13336 10.07623 C 0.68501 5.49616 10.93072 C 1.84583 4.92031 10.4104 C 2.08654 4.93937 9.03354 C 1.19486 5.58575 8.18737 C 0.20936 9.59818 2.75884 C 1.30664 9.16061 2.0088 C 1.41929 9.55278 0.68761 C 0.50724 10.35564 0.04792 C -0.57492 10.81331 0.78877 C -0.69668 10.42964 2.11296 H 3.614 12.81502 5.28555 H 0.10349 12.77863 3.81411 H 1.01094 7.91256 5.09194 H -1.9475 8.96965 4.28846 H -2.35336 7.68035 9.10934 H -0.97186 6.53661 10.41621 H 0.51754 5.49165 11.83924 H 2.83713 4.54894 8.6834 H 1.38027 5.59043 7.27973 H 1.97974 8.56067 2.40076 H 0.57307 10.59167 -0.90997 H -1.20175 11.33683 0.48402 H -0.76466 10.81522 5.13066 H 0.19305 10.11165 6.05031 H -0.63814 6.54008 3.68827 H -2.21347 6.64405 3.75603 H -1.34844 7.41521 2.65245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7281 estimate D2E/DX2 ! ! R2 R(1,17) 1.7014 estimate D2E/DX2 ! ! R3 R(2,31) 1.3608 estimate D2E/DX2 ! ! R4 R(3,28) 1.3629 estimate D2E/DX2 ! ! R5 R(4,13) 1.4186 estimate D2E/DX2 ! ! R6 R(4,34) 0.7527 estimate D2E/DX2 ! ! R7 R(5,6) 1.362 estimate D2E/DX2 ! ! R8 R(5,11) 1.3415 estimate D2E/DX2 ! ! R9 R(5,12) 1.4542 estimate D2E/DX2 ! ! R10 R(6,10) 1.321 estimate D2E/DX2 ! ! R11 R(7,10) 1.3555 estimate D2E/DX2 ! ! R12 R(7,11) 1.3254 estimate D2E/DX2 ! ! R13 R(8,16) 1.3085 estimate D2E/DX2 ! ! R14 R(8,18) 1.3898 estimate D2E/DX2 ! ! R15 R(9,19) 1.1448 estimate D2E/DX2 ! ! R16 R(10,32) 0.9076 estimate D2E/DX2 ! ! R17 R(11,33) 0.879 estimate D2E/DX2 ! ! R18 R(12,13) 1.5472 estimate D2E/DX2 ! ! R19 R(12,44) 0.9155 estimate D2E/DX2 ! ! R20 R(12,45) 0.9442 estimate D2E/DX2 ! ! R21 R(13,14) 1.5691 estimate D2E/DX2 ! ! R22 R(13,26) 1.5251 estimate D2E/DX2 ! ! R23 R(14,15) 1.5277 estimate D2E/DX2 ! ! R24 R(14,16) 1.5124 estimate D2E/DX2 ! ! R25 R(14,35) 0.9036 estimate D2E/DX2 ! ! R26 R(15,46) 0.9859 estimate D2E/DX2 ! ! R27 R(15,47) 1.0042 estimate D2E/DX2 ! ! R28 R(15,48) 0.9281 estimate D2E/DX2 ! ! R29 R(17,18) 1.3687 estimate D2E/DX2 ! ! R30 R(17,36) 0.965 estimate D2E/DX2 ! ! R31 R(18,20) 1.4697 estimate D2E/DX2 ! ! R32 R(19,23) 1.445 estimate D2E/DX2 ! ! R33 R(20,21) 1.4008 estimate D2E/DX2 ! ! R34 R(20,25) 1.3997 estimate D2E/DX2 ! ! R35 R(21,22) 1.3868 estimate D2E/DX2 ! ! R36 R(21,37) 0.9331 estimate D2E/DX2 ! ! R37 R(22,23) 1.3964 estimate D2E/DX2 ! ! R38 R(22,38) 0.9238 estimate D2E/DX2 ! ! R39 R(23,24) 1.3979 estimate D2E/DX2 ! ! R40 R(24,25) 1.3888 estimate D2E/DX2 ! ! R41 R(24,39) 0.9157 estimate D2E/DX2 ! ! R42 R(25,40) 0.9264 estimate D2E/DX2 ! ! R43 R(26,27) 1.3993 estimate D2E/DX2 ! ! R44 R(26,31) 1.389 estimate D2E/DX2 ! ! R45 R(27,28) 1.3828 estimate D2E/DX2 ! ! R46 R(27,41) 0.9832 estimate D2E/DX2 ! ! R47 R(28,29) 1.3732 estimate D2E/DX2 ! ! R48 R(29,30) 1.389 estimate D2E/DX2 ! ! R49 R(29,42) 0.9887 estimate D2E/DX2 ! ! R50 R(30,31) 1.384 estimate D2E/DX2 ! ! R51 R(30,43) 0.8717 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.628 estimate D2E/DX2 ! ! A2 A(13,4,34) 108.3068 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.4767 estimate D2E/DX2 ! ! A4 A(6,5,12) 121.6703 estimate D2E/DX2 ! ! A5 A(11,5,12) 128.1724 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.0265 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.0807 estimate D2E/DX2 ! ! A8 A(16,8,18) 111.0917 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.6608 estimate D2E/DX2 ! ! A10 A(6,10,32) 120.5366 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.8024 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.7504 estimate D2E/DX2 ! ! A13 A(5,11,33) 121.6841 estimate D2E/DX2 ! ! A14 A(7,11,33) 127.5655 estimate D2E/DX2 ! ! A15 A(5,12,13) 115.2832 estimate D2E/DX2 ! ! A16 A(5,12,44) 106.1563 estimate D2E/DX2 ! ! A17 A(5,12,45) 107.7353 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.2979 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.2848 estimate D2E/DX2 ! ! A20 A(44,12,45) 107.794 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.3579 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.4968 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.323 estimate D2E/DX2 ! ! A24 A(12,13,14) 107.05 estimate D2E/DX2 ! ! A25 A(12,13,26) 111.4744 estimate D2E/DX2 ! ! A26 A(14,13,26) 111.1859 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.8804 estimate D2E/DX2 ! ! A28 A(13,14,16) 109.69 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.043 estimate D2E/DX2 ! ! A30 A(15,14,16) 110.2942 estimate D2E/DX2 ! ! A31 A(15,14,35) 110.3042 estimate D2E/DX2 ! ! A32 A(16,14,35) 107.483 estimate D2E/DX2 ! ! A33 A(14,15,46) 111.7547 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.8631 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.9386 estimate D2E/DX2 ! ! A36 A(46,15,47) 105.124 estimate D2E/DX2 ! ! A37 A(46,15,48) 106.1801 estimate D2E/DX2 ! ! A38 A(47,15,48) 111.7591 estimate D2E/DX2 ! ! A39 A(1,16,8) 114.3449 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.2781 estimate D2E/DX2 ! ! A41 A(8,16,14) 123.3605 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.9477 estimate D2E/DX2 ! ! A43 A(1,17,36) 121.3083 estimate D2E/DX2 ! ! A44 A(18,17,36) 127.7191 estimate D2E/DX2 ! ! A45 A(8,18,17) 113.9852 estimate D2E/DX2 ! ! A46 A(8,18,20) 120.3079 estimate D2E/DX2 ! ! A47 A(17,18,20) 125.6608 estimate D2E/DX2 ! ! A48 A(18,20,21) 120.144 estimate D2E/DX2 ! ! A49 A(18,20,25) 120.8586 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.9452 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.905 estimate D2E/DX2 ! ! A52 A(20,21,37) 118.9478 estimate D2E/DX2 ! ! A53 A(22,21,37) 120.1172 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.4516 estimate D2E/DX2 ! ! A55 A(21,22,38) 119.4868 estimate D2E/DX2 ! ! A56 A(23,22,38) 121.0062 estimate D2E/DX2 ! ! A57 A(19,23,22) 119.2872 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.3239 estimate D2E/DX2 ! ! A59 A(22,23,24) 120.3015 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.7286 estimate D2E/DX2 ! ! A61 A(23,24,39) 120.7963 estimate D2E/DX2 ! ! A62 A(25,24,39) 119.4564 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.5215 estimate D2E/DX2 ! ! A64 A(20,25,40) 121.3907 estimate D2E/DX2 ! ! A65 A(24,25,40) 118.0849 estimate D2E/DX2 ! ! A66 A(13,26,27) 119.9163 estimate D2E/DX2 ! ! A67 A(13,26,31) 123.3685 estimate D2E/DX2 ! ! A68 A(27,26,31) 116.7078 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.1658 estimate D2E/DX2 ! ! A70 A(26,27,41) 120.9293 estimate D2E/DX2 ! ! A71 A(28,27,41) 119.8814 estimate D2E/DX2 ! ! A72 A(3,28,27) 117.6937 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.4697 estimate D2E/DX2 ! ! A74 A(27,28,29) 123.8357 estimate D2E/DX2 ! ! A75 A(28,29,30) 117.4927 estimate D2E/DX2 ! ! A76 A(28,29,42) 123.1384 estimate D2E/DX2 ! ! A77 A(30,29,42) 119.3364 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.1767 estimate D2E/DX2 ! ! A79 A(29,30,43) 124.865 estimate D2E/DX2 ! ! A80 A(31,30,43) 115.9583 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.0419 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.3541 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.6033 estimate D2E/DX2 ! ! A84 L(9,19,23,32,-1) 177.3186 estimate D2E/DX2 ! ! A85 L(9,19,23,32,-2) 180.77 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.4075 estimate D2E/DX2 ! ! D2 D(17,1,16,14) -178.9775 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4631 estimate D2E/DX2 ! ! D4 D(16,1,17,36) 178.7835 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 81.4619 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -36.7405 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -157.5044 estimate D2E/DX2 ! ! D8 D(11,5,6,10) -0.5863 estimate D2E/DX2 ! ! D9 D(12,5,6,10) -171.8573 estimate D2E/DX2 ! ! D10 D(6,5,11,7) 0.7618 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.2069 estimate D2E/DX2 ! ! D12 D(12,5,11,7) 171.3054 estimate D2E/DX2 ! ! D13 D(12,5,11,33) -8.6632 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -89.9677 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 147.6026 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 32.345 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 100.5184 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -21.9112 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -137.1688 estimate D2E/DX2 ! ! D20 D(5,6,10,7) 0.245 estimate D2E/DX2 ! ! D21 D(5,6,10,32) -179.608 estimate D2E/DX2 ! ! D22 D(11,7,10,6) 0.1878 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.9645 estimate D2E/DX2 ! ! D24 D(10,7,11,5) -0.5631 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.4032 estimate D2E/DX2 ! ! D26 D(18,8,16,1) 0.2293 estimate D2E/DX2 ! ! D27 D(18,8,16,14) 178.7818 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.1389 estimate D2E/DX2 ! ! D29 D(16,8,18,20) -177.527 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 74.2568 estimate D2E/DX2 ! ! D31 D(5,12,13,14) -165.4482 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -43.655 estimate D2E/DX2 ! ! D33 D(44,12,13,4) -165.5567 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -45.2617 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 76.5315 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -47.2224 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 73.0726 estimate D2E/DX2 ! ! D38 D(45,12,13,26) -165.1342 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -61.0413 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 61.6895 estimate D2E/DX2 ! ! D41 D(4,13,14,35) 178.0129 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 178.7525 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.5167 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 57.8066 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 56.7781 estimate D2E/DX2 ! ! D46 D(26,13,14,16) 179.5089 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -64.1678 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -0.4968 estimate D2E/DX2 ! ! D49 D(4,13,26,31) -179.4791 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 119.8176 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -59.1648 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -120.816 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 60.2017 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 59.0207 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 175.9388 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -59.2692 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -63.3658 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 53.5524 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 178.3443 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 178.0565 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -65.0254 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 59.7666 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 118.4042 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -60.0359 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -117.9303 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 63.6296 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 2.3589 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -176.0812 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.4416 estimate D2E/DX2 ! ! D70 D(1,17,18,20) 177.0781 estimate D2E/DX2 ! ! D71 D(36,17,18,8) -178.6274 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.1076 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 173.9565 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -3.3872 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -3.4186 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 179.2377 estimate D2E/DX2 ! ! D77 D(18,20,21,22) -173.7587 estimate D2E/DX2 ! ! D78 D(18,20,21,37) 4.2501 estimate D2E/DX2 ! ! D79 D(25,20,21,22) 3.6355 estimate D2E/DX2 ! ! D80 D(25,20,21,37) -178.3556 estimate D2E/DX2 ! ! D81 D(18,20,25,24) 174.0709 estimate D2E/DX2 ! ! D82 D(18,20,25,40) -5.291 estimate D2E/DX2 ! ! D83 D(21,20,25,24) -3.3042 estimate D2E/DX2 ! ! D84 D(21,20,25,40) 177.3339 estimate D2E/DX2 ! ! D85 D(20,21,22,23) -0.7524 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 176.5681 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.7381 estimate D2E/DX2 ! ! D88 D(37,21,22,38) -1.4176 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 174.1043 estimate D2E/DX2 ! ! D90 D(21,22,23,24) -2.5088 estimate D2E/DX2 ! ! D91 D(38,22,23,19) -3.1743 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.7875 estimate D2E/DX2 ! ! D93 D(19,23,24,25) -173.7491 estimate D2E/DX2 ! ! D94 D(19,23,24,39) 4.6688 estimate D2E/DX2 ! ! D95 D(22,23,24,25) 2.8287 estimate D2E/DX2 ! ! D96 D(22,23,24,39) -178.7533 estimate D2E/DX2 ! ! D97 D(23,24,25,20) 0.1154 estimate D2E/DX2 ! ! D98 D(23,24,25,40) 179.498 estimate D2E/DX2 ! ! D99 D(39,24,25,20) -178.3239 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 1.0587 estimate D2E/DX2 ! ! D101 D(13,26,27,28) 179.9933 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.7606 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.9581 estimate D2E/DX2 ! ! D104 D(31,26,27,41) -179.1908 estimate D2E/DX2 ! ! D105 D(13,26,31,2) 0.4601 estimate D2E/DX2 ! ! D106 D(13,26,31,30) -179.838 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -178.5525 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 1.1494 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.8406 estimate D2E/DX2 ! ! D110 D(26,27,28,29) -0.1862 estimate D2E/DX2 ! ! D111 D(41,27,28,3) -1.5891 estimate D2E/DX2 ! ! D112 D(41,27,28,29) 178.0653 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.167 estimate D2E/DX2 ! ! D114 D(3,28,29,42) 2.9233 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 1.1811 estimate D2E/DX2 ! ! D116 D(27,28,29,42) -176.7287 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.9854 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 178.9477 estimate D2E/DX2 ! ! D119 D(42,29,30,31) 177.0069 estimate D2E/DX2 ! ! D120 D(42,29,30,43) -3.06 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.5391 estimate D2E/DX2 ! ! D122 D(29,30,31,26) -0.1675 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.3998 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.8936 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 288 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.642870 8.534160 6.936940 2 9 0 -1.765580 10.907240 2.806570 3 9 0 2.497970 9.106550 -0.015780 4 8 0 1.183990 8.347870 4.502780 5 7 0 1.038200 11.426770 4.867540 6 7 0 2.282510 11.402160 5.420880 7 7 0 1.943720 13.345470 4.306270 8 7 0 -0.496540 7.206910 6.495610 9 7 0 3.636740 3.982270 12.027810 10 6 0 2.772580 12.571020 5.048370 11 6 0 0.858420 12.589220 4.222530 12 6 0 0.050940 10.400700 5.162700 13 6 0 0.068010 9.175860 4.217500 14 6 0 -1.271380 8.393450 4.454090 15 6 0 -1.383660 7.169480 3.546740 16 6 0 -1.371090 7.981180 5.905780 17 6 0 -1.959810 7.662320 8.228420 18 6 0 -0.820370 7.015070 7.833450 19 6 0 2.829230 4.370800 11.315430 20 6 0 0.058550 6.220180 8.702660 21 6 0 -0.202140 6.133360 10.076230 22 6 0 0.685010 5.496160 10.930720 23 6 0 1.845830 4.920310 10.410400 24 6 0 2.086540 4.939370 9.033540 25 6 0 1.194860 5.585750 8.187370 26 6 0 0.209360 9.598180 2.758840 27 6 0 1.306640 9.160610 2.008800 28 6 0 1.419290 9.552780 0.687610 29 6 0 0.507240 10.355640 0.047920 30 6 0 -0.574920 10.813310 0.788770 31 6 0 -0.696680 10.429640 2.112960 32 1 0 3.614000 12.815020 5.285550 33 1 0 0.103490 12.778630 3.814110 34 1 0 1.010940 7.912560 5.091940 35 1 0 -1.947500 8.969650 4.288460 36 1 0 -2.353360 7.680350 9.109340 37 1 0 -0.971860 6.536610 10.416210 38 1 0 0.517540 5.491650 11.839240 39 1 0 2.837130 4.548940 8.683400 40 1 0 1.380270 5.590430 7.279730 41 1 0 1.979740 8.560670 2.400760 42 1 0 0.573070 10.591670 -0.909970 43 1 0 -1.201750 11.336830 0.484020 44 1 0 -0.764660 10.815220 5.130660 45 1 0 0.193050 10.111650 6.050310 46 1 0 -0.638140 6.540080 3.688270 47 1 0 -2.213470 6.644050 3.756030 48 1 0 -1.348440 7.415210 2.652450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.843666 0.000000 3 F 8.665805 5.420886 0.000000 4 O 4.539240 4.257636 4.766500 0.000000 5 N 5.118582 3.518336 5.600104 3.103857 0.000000 6 N 5.897731 4.844233 5.905381 3.373180 1.362020 7 N 7.148842 4.685400 6.079124 5.058835 2.194630 8 N 2.561854 5.376981 7.414440 2.845583 4.776323 9 N 9.277401 12.734659 13.137850 9.038834 10.650937 10 C 7.013561 5.328107 6.141952 4.544918 2.085685 11 C 6.005878 3.423357 5.725416 4.263049 1.341510 12 C 3.726729 3.017893 5.871919 2.435859 1.454174 13 C 3.893071 2.889715 4.881615 1.418578 2.535827 14 C 2.839952 3.045931 5.890352 2.456276 3.834857 15 C 3.865413 3.829434 5.613452 2.982523 5.072912 16 C 1.728150 4.280485 7.162469 2.937908 4.330671 17 C 1.701351 6.321684 9.482850 4.922789 5.869809 18 C 2.536310 6.427436 8.774741 4.109401 5.631519 19 C 8.151602 11.672105 12.285495 8.058294 9.724700 20 C 3.971138 7.749830 9.502268 4.840731 6.540370 21 C 4.645013 8.836415 10.861819 6.155384 7.529215 22 C 6.021172 10.064144 11.668230 7.049797 8.488759 23 C 6.728541 10.329755 11.254116 6.861937 8.585429 24 C 6.299648 9.446134 9.971201 5.741102 7.780805 25 C 4.998487 8.126221 9.021408 4.604957 6.720367 26 C 5.169514 2.369874 3.630145 2.356800 2.911586 27 C 6.346466 3.622939 2.349705 2.625933 3.657859 28 C 7.522822 4.058072 1.362875 4.007829 4.596616 29 C 7.790993 3.616645 2.351019 4.933043 4.965680 30 C 6.875386 2.344784 3.605965 4.792288 4.428866 31 C 5.536360 1.360788 4.060528 3.685366 3.404671 32 H 7.758948 6.222929 6.565240 5.145202 2.955794 33 H 5.942229 2.830311 5.821148 4.612308 1.952159 34 H 4.140138 4.679753 5.452126 0.752696 3.521473 35 H 2.772659 2.446088 6.189299 3.199808 3.909882 36 H 2.352048 7.105154 10.432510 5.846266 6.597819 37 H 4.346010 8.811301 11.290293 6.549581 7.664316 38 H 6.578572 10.776381 12.551140 7.901000 9.170678 39 H 6.997321 9.805613 9.826626 5.885773 8.068549 40 H 4.996870 7.627188 8.175379 3.918348 6.324440 41 H 6.476585 4.438299 2.531050 2.257651 3.896926 42 H 8.726375 4.402447 2.590443 5.891156 5.856053 43 H 7.181362 2.428310 4.348779 5.547618 4.923486 44 H 3.463171 2.532134 6.328519 3.206133 1.921856 45 H 3.364079 3.871827 6.566607 2.547102 1.960297 46 H 4.306873 4.595716 5.490168 2.692896 5.299107 47 H 3.724928 4.390543 6.518291 3.873419 5.889246 48 H 4.613508 3.520232 4.977444 3.272121 5.166748 6 7 8 9 10 6 N 0.000000 7 N 2.265742 0.000000 8 N 5.145706 6.959166 0.000000 9 N 10.026975 12.253898 7.621518 0.000000 10 C 1.321047 1.355542 6.446342 11.100720 0.000000 11 C 2.207530 1.325444 5.997672 11.946591 2.084791 12 C 2.459570 3.603853 3.503809 10.059023 3.482913 13 C 3.362818 4.572944 3.063538 10.035445 4.419520 14 C 4.755749 5.906033 2.485168 10.045366 5.844559 15 C 5.904980 7.056288 3.079646 10.358150 6.978958 16 C 5.028621 6.505536 1.308523 8.862781 6.242739 17 C 6.313950 7.932150 2.313263 7.700617 7.523534 18 C 5.890239 7.755976 1.389779 6.830546 7.178756 19 C 9.191553 11.421784 6.506530 1.144776 10.320991 20 C 6.524492 8.582067 2.480490 5.372924 7.813640 21 C 7.456945 9.482177 3.749669 4.813819 8.693204 22 C 8.233540 10.347916 4.898258 3.494021 9.434704 23 C 8.191482 10.404485 5.103020 2.589072 9.388482 24 C 7.406576 9.645206 4.272602 3.504970 8.636800 25 C 6.532004 8.708443 2.889818 4.825236 7.818984 26 C 3.826062 4.409618 4.492206 11.366582 4.544208 27 C 4.197518 4.816357 5.215349 11.516299 4.797798 28 C 5.154532 5.268228 6.550296 12.827619 5.473335 29 C 5.754606 5.397787 7.245328 13.925925 5.919812 30 C 5.474312 5.012802 6.751317 13.810040 5.695568 31 C 4.556721 4.503819 5.443681 12.595688 5.023734 32 H 1.946112 2.007536 7.057739 11.111978 0.907622 33 H 3.037187 1.987455 6.212451 12.542913 2.947972 34 H 3.728592 5.568112 2.177321 8.393348 4.980615 35 H 5.009238 5.855742 3.175539 10.768251 5.985523 36 H 6.996277 8.580674 3.240912 7.620667 8.166112 37 H 7.695312 9.601695 4.005788 5.510091 8.902171 38 H 8.901943 10.975523 5.703057 3.470331 10.065714 39 H 7.610405 9.865921 4.792138 3.485049 8.807461 40 H 6.168109 8.324637 2.598128 5.497463 7.459633 41 H 4.157747 5.150396 4.973171 10.788303 4.870456 42 H 6.607476 6.055680 8.212386 14.847774 6.652630 43 H 6.042923 5.342117 7.327535 14.517563 6.176716 44 H 3.116724 3.796986 3.867154 10.659841 3.949895 45 H 2.535240 4.069903 3.018500 9.228153 3.702210 46 H 5.930595 7.304879 2.888922 9.714161 7.060816 47 H 6.754641 7.905316 3.281762 10.475322 7.852376 48 H 6.061664 6.981506 3.941954 11.159501 7.021796 11 12 13 14 15 11 C 0.000000 12 C 2.515067 0.000000 13 C 3.503684 1.547232 0.000000 14 C 4.711067 2.505935 1.569110 0.000000 15 C 5.903998 3.887182 2.565702 1.527741 0.000000 16 C 5.388699 2.903173 2.519635 1.512386 2.494812 17 C 6.947224 4.576077 4.742398 3.905644 4.742675 18 C 6.850418 4.399384 4.305035 3.677420 4.326317 19 C 11.033392 9.051777 9.005196 8.948447 9.270038 20 C 7.827901 5.477967 5.371480 4.954005 5.437339 21 C 8.778879 6.512835 6.607156 6.153027 6.715934 22 C 9.764291 7.597803 7.680378 7.359924 7.848730 23 C 9.903378 7.797093 7.721552 7.566857 7.911902 24 C 9.119995 6.996656 6.724325 6.646628 6.864448 25 C 8.054920 5.800080 5.469785 5.282319 5.540073 26 C 3.392637 2.539228 1.525130 2.553006 3.009499 27 C 4.105712 3.614096 2.532349 3.635129 3.683419 28 C 4.693634 4.755815 3.798440 4.771805 4.659536 29 C 4.747586 5.135291 4.355479 5.140818 5.095965 30 C 4.122988 4.437703 3.853672 4.446948 4.640900 31 C 3.395940 3.140173 2.566282 3.155509 3.627163 32 H 2.962131 4.305744 5.192135 6.641426 7.737712 33 H 0.878978 2.734229 3.625456 4.640005 5.809102 34 H 4.759232 2.667855 1.802689 2.418076 2.945152 35 H 4.580264 2.608824 2.027274 0.903647 2.026987 36 H 7.635015 5.362549 5.659477 4.832240 5.669552 37 H 8.851310 6.601263 6.816962 6.251755 6.910841 38 H 10.416620 8.300161 8.477405 8.133949 8.671518 39 H 9.405358 7.375722 7.001477 7.038975 7.146158 40 H 7.655185 5.421036 4.894342 4.782511 4.905907 41 H 4.561296 3.838527 2.708083 3.848884 3.815906 42 H 5.514906 6.098066 5.343272 6.083363 5.949995 43 H 4.448510 4.933114 4.496772 4.942650 5.174954 44 H 2.570246 0.915454 2.052974 2.565050 4.022858 45 H 3.149897 0.944244 2.061681 2.764902 4.172558 46 H 6.254376 4.189649 2.779581 2.102963 0.985888 47 H 6.708143 4.606375 3.439210 2.105997 1.004223 48 H 5.840014 4.144004 2.748745 2.051536 0.928105 16 17 18 19 20 16 C 0.000000 17 C 2.417213 0.000000 18 C 2.225438 1.368670 0.000000 19 C 7.742212 6.580170 5.695255 0.000000 20 C 3.601046 2.525559 1.469652 4.233609 0.000000 21 C 4.708878 2.973470 2.487907 3.719064 1.400782 22 C 5.971004 4.357723 3.763820 2.451962 2.425058 23 C 6.325275 5.173253 4.258792 1.445032 2.792921 24 C 5.566929 4.943240 3.768139 2.466147 2.421301 25 C 4.186626 3.777006 2.495870 3.732563 1.399723 26 C 3.875015 6.194284 5.786577 10.363612 6.838320 27 C 4.873166 7.183192 6.561559 10.577047 7.416982 28 C 6.122536 8.476790 7.906901 11.907620 8.786288 29 C 6.593990 8.958844 8.575339 12.967912 9.602493 30 C 5.902426 8.197259 8.007146 12.802529 9.172120 31 C 4.564567 6.830257 6.663227 11.568364 7.855830 32 H 6.971500 8.141140 7.732713 10.405776 8.234669 33 H 5.437370 7.065406 7.087118 11.592716 8.180049 34 H 2.518156 4.327295 3.416879 7.387968 4.099817 35 H 1.981173 4.151210 4.202114 9.661515 5.573956 36 H 3.364246 0.965001 2.102511 6.532931 2.848648 37 H 4.752909 2.651357 2.631069 4.466275 2.024383 38 H 6.706014 4.887442 4.489673 2.621944 3.252624 39 H 6.099554 5.736791 4.492384 2.638063 3.242518 40 H 3.895306 4.043374 2.679370 4.458010 2.041631 41 H 4.883547 7.091453 6.304254 9.886758 6.991624 42 H 7.553070 9.925056 9.548881 13.901435 10.572479 43 H 6.378444 8.605371 8.534470 13.494214 9.762915 44 H 3.000059 4.578786 4.663616 9.627979 5.878031 45 H 2.646946 3.921503 3.714218 8.223642 4.711326 46 H 2.744328 4.859958 4.176283 8.654594 5.072654 47 H 2.668135 4.593853 4.324782 9.367018 5.459935 48 H 3.302271 5.614827 5.223192 10.088042 6.325564 21 22 23 24 25 21 C 0.000000 22 C 1.386799 0.000000 23 C 2.403610 1.396366 0.000000 24 C 2.784039 2.423550 1.397873 0.000000 25 C 2.412318 2.791763 2.410069 1.388850 0.000000 26 C 8.106695 9.156005 9.116297 8.037423 6.822004 27 C 8.747805 9.665158 9.426439 8.232502 7.139107 28 C 10.122631 11.041587 10.778421 9.559462 8.487290 29 C 10.904030 11.919794 11.777760 10.609973 9.459139 30 C 10.406623 11.520358 11.539638 10.467224 9.230319 31 C 9.061802 10.198097 10.279328 9.261955 7.996227 32 H 9.064112 9.696011 9.576897 8.854740 8.156908 33 H 9.136037 10.198954 10.406728 9.624393 8.488464 34 H 5.429573 6.327446 6.159271 5.053017 3.876797 35 H 6.677507 7.944486 8.262243 7.418384 6.043733 36 H 2.820603 4.161707 5.190739 5.218374 4.222232 37 H 0.933095 2.022987 3.248359 3.717091 3.250621 38 H 2.009461 0.923837 2.032823 3.261706 3.715343 39 H 3.699665 3.252583 2.025616 0.915652 2.004513 40 H 3.258712 3.717795 3.235259 1.999636 0.926396 41 H 8.340580 9.155750 8.799118 7.557711 6.553704 42 H 11.881669 12.891031 12.725369 11.537438 10.402281 43 H 10.958367 12.116387 12.206248 11.172942 9.907586 44 H 6.833367 8.002165 8.333083 7.608379 6.366361 45 H 5.673711 6.735219 6.977971 6.263980 5.104353 46 H 6.415727 7.435965 7.347162 6.209514 4.951014 47 H 6.652156 7.822724 7.983097 7.017701 5.689770 48 H 7.620345 8.737701 8.752924 7.658145 6.360082 26 27 28 29 30 26 C 0.000000 27 C 1.399304 0.000000 28 C 2.399163 1.382762 0.000000 29 C 2.830471 2.431499 1.373180 0.000000 30 C 2.443934 2.785706 2.361365 1.389025 0.000000 31 C 1.389027 2.373726 2.697746 2.391504 1.384019 32 H 5.322020 5.423625 6.049795 6.567593 6.463352 33 H 3.352621 4.218623 4.681073 4.496452 3.670886 34 H 2.987842 3.339284 4.717541 5.627121 5.426470 35 H 2.717873 3.977781 4.964014 5.092042 4.186990 36 H 7.111572 8.124312 9.416179 9.871653 9.066983 37 H 8.330895 9.097334 10.462339 11.147832 10.542074 38 H 9.970568 10.522428 11.902302 12.755145 12.313668 39 H 8.215863 8.255918 9.538414 10.663849 10.640000 40 H 6.153985 6.366656 7.691410 8.704509 8.557675 41 H 2.083001 0.983171 2.057491 3.305455 3.768181 42 H 3.818308 3.332458 2.085100 0.988735 2.062213 43 H 3.192012 3.654163 3.177127 2.018307 0.871700 44 H 2.838209 4.095611 5.109216 5.259581 4.346034 45 H 3.331320 4.298647 5.529426 6.015558 5.363386 46 H 3.306671 3.670145 4.723700 5.396531 5.164455 47 H 3.948592 4.666590 5.574303 5.910012 5.373286 48 H 2.683918 3.241937 4.011251 4.344336 3.952053 31 32 33 34 35 31 C 0.000000 32 H 5.859806 0.000000 33 H 3.008644 3.806592 0.000000 34 H 4.257462 5.554054 5.112236 0.000000 35 H 2.903261 6.834570 4.351999 3.242744 0.000000 36 H 7.697566 8.751891 7.750357 5.245182 5.006785 37 H 9.174713 9.315161 9.149148 5.845732 6.664899 38 H 10.975363 10.303915 10.847775 7.185423 8.671054 39 H 9.499533 8.970897 9.945379 5.248571 7.858171 40 H 7.377478 7.820550 8.081516 3.211716 5.607217 41 H 3.277057 5.393729 4.827946 2.932758 4.376516 42 H 3.282777 7.250863 5.226876 6.587282 6.000658 43 H 1.931718 6.959252 3.856415 6.152605 4.542406 44 H 3.042993 4.816207 2.518326 3.402894 2.348306 45 H 4.049131 4.426733 3.481579 2.534445 2.998372 46 H 4.196869 7.746410 6.283737 2.563875 2.824440 47 H 4.396706 8.624367 6.557801 3.713569 2.400549 48 H 3.130915 7.792110 5.676604 3.430035 2.334884 36 37 38 39 40 36 H 0.000000 37 H 2.219142 0.000000 38 H 4.526017 2.309820 0.000000 39 H 6.076869 4.632695 4.028464 0.000000 40 H 4.653518 4.033024 4.641464 2.275397 0.000000 41 H 8.034660 8.778166 10.032040 7.503377 5.743347 42 H 10.836344 12.129001 13.731556 11.561717 9.629910 43 H 9.438866 11.033737 12.886548 11.384983 9.266586 44 H 5.308604 6.803416 8.659647 8.053640 6.042984 45 H 4.664021 5.761858 7.413596 6.698363 4.833466 46 H 5.799155 6.736212 8.298983 6.402614 4.227813 47 H 5.454486 6.775776 8.609572 7.360504 5.142134 48 H 6.539999 7.822386 9.569696 7.880790 5.673394 41 42 43 44 45 41 H 0.000000 42 H 4.130934 0.000000 43 H 4.637115 2.376648 0.000000 44 H 4.479630 6.191018 4.696210 0.000000 45 H 4.349370 6.987155 5.867718 1.502656 0.000000 46 H 3.548769 6.247097 5.796006 4.513681 4.361906 47 H 4.805538 6.717147 5.809631 4.624642 4.804093 48 H 3.528769 5.145186 4.483605 4.247634 4.603524 46 47 48 46 H 0.000000 47 H 1.580211 0.000000 48 H 1.530785 1.600267 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333066 0.0677160 0.0652927 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8635899061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3123.8240290056 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.55D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.11703802 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.32418 -24.92376 -24.89594 -19.31071 -14.56536 Alpha occ. eigenvalues -- -14.51264 -14.49451 -14.47768 -14.46199 -10.41043 Alpha occ. eigenvalues -- -10.40777 -10.40659 -10.40329 -10.37827 -10.36489 Alpha occ. eigenvalues -- -10.35737 -10.35247 -10.35081 -10.34813 -10.34551 Alpha occ. eigenvalues -- -10.34057 -10.33966 -10.32947 -10.32770 -10.32729 Alpha occ. eigenvalues -- -10.32679 -10.32598 -10.32281 -10.32123 -10.31949 Alpha occ. eigenvalues -- -10.28242 -8.11220 -6.04889 -6.04542 -6.04287 Alpha occ. eigenvalues -- -1.27900 -1.25110 -1.12963 -1.10122 -1.02386 Alpha occ. eigenvalues -- -0.94126 -0.93442 -0.91710 -0.91613 -0.88575 Alpha occ. eigenvalues -- -0.86838 -0.85955 -0.84028 -0.82262 -0.81756 Alpha occ. eigenvalues -- -0.80036 -0.78970 -0.77614 -0.73138 -0.70859 Alpha occ. eigenvalues -- -0.69379 -0.68789 -0.68041 -0.66765 -0.64520 Alpha occ. eigenvalues -- -0.64276 -0.63432 -0.61347 -0.60246 -0.59043 Alpha occ. eigenvalues -- -0.58398 -0.57005 -0.56488 -0.55246 -0.53950 Alpha occ. eigenvalues -- -0.52831 -0.52662 -0.51566 -0.51160 -0.50368 Alpha occ. eigenvalues -- -0.50166 -0.49789 -0.48697 -0.48217 -0.47853 Alpha occ. eigenvalues -- -0.47586 -0.47083 -0.46723 -0.46201 -0.45885 Alpha occ. eigenvalues -- -0.45115 -0.44373 -0.43985 -0.42996 -0.42646 Alpha occ. eigenvalues -- -0.42062 -0.40947 -0.40751 -0.40654 -0.39835 Alpha occ. eigenvalues -- -0.38551 -0.38042 -0.37593 -0.37529 -0.37021 Alpha occ. eigenvalues -- -0.35159 -0.34177 -0.33113 -0.32705 -0.32172 Alpha occ. eigenvalues -- -0.31170 -0.29507 -0.29478 -0.28822 -0.28507 Alpha occ. eigenvalues -- -0.27349 -0.26599 -0.25580 Alpha virt. eigenvalues -- -0.06685 -0.03967 -0.02450 -0.01928 -0.00190 Alpha virt. eigenvalues -- 0.00240 0.02083 0.03387 0.05415 0.07156 Alpha virt. eigenvalues -- 0.08930 0.10031 0.10919 0.11744 0.12096 Alpha virt. eigenvalues -- 0.13095 0.13450 0.14338 0.14897 0.15247 Alpha virt. eigenvalues -- 0.15681 0.16516 0.17912 0.18311 0.18683 Alpha virt. eigenvalues -- 0.18924 0.19349 0.19696 0.20032 0.20453 Alpha virt. eigenvalues -- 0.20979 0.21615 0.21824 0.22204 0.22571 Alpha virt. eigenvalues -- 0.23245 0.23804 0.24186 0.24296 0.24804 Alpha virt. eigenvalues -- 0.26046 0.26561 0.26899 0.27705 0.29180 Alpha virt. eigenvalues -- 0.29609 0.30097 0.31146 0.32349 0.32474 Alpha virt. eigenvalues -- 0.32525 0.34030 0.34283 0.34820 0.36576 Alpha virt. eigenvalues -- 0.36986 0.38192 0.38991 0.40489 0.41306 Alpha virt. eigenvalues -- 0.43155 0.44690 0.44939 0.47219 0.48274 Alpha virt. eigenvalues -- 0.48636 0.49091 0.50251 0.50614 0.51347 Alpha virt. eigenvalues -- 0.51848 0.52446 0.52796 0.53503 0.53936 Alpha virt. eigenvalues -- 0.54289 0.54551 0.55556 0.56054 0.56244 Alpha virt. eigenvalues -- 0.56752 0.57318 0.58302 0.58603 0.59009 Alpha virt. eigenvalues -- 0.59354 0.59490 0.59797 0.60325 0.60678 Alpha virt. eigenvalues -- 0.61033 0.61722 0.62321 0.62717 0.63240 Alpha virt. eigenvalues -- 0.63946 0.64122 0.65158 0.65721 0.66379 Alpha virt. eigenvalues -- 0.66901 0.67480 0.68105 0.68440 0.68971 Alpha virt. eigenvalues -- 0.69712 0.71125 0.71399 0.73026 0.73223 Alpha virt. eigenvalues -- 0.74061 0.74556 0.75384 0.75971 0.77523 Alpha virt. eigenvalues -- 0.78297 0.78894 0.79592 0.79904 0.80552 Alpha virt. eigenvalues -- 0.81284 0.81448 0.81961 0.82972 0.83667 Alpha virt. eigenvalues -- 0.84396 0.85629 0.86234 0.86395 0.86816 Alpha virt. eigenvalues -- 0.87727 0.88083 0.88376 0.88728 0.90502 Alpha virt. eigenvalues -- 0.90636 0.91021 0.91254 0.91799 0.92287 Alpha virt. eigenvalues -- 0.92689 0.93500 0.94364 0.94990 0.95269 Alpha virt. eigenvalues -- 0.95628 0.96623 0.97180 0.97463 0.98110 Alpha virt. eigenvalues -- 0.98724 0.99624 1.00348 1.00560 1.01194 Alpha virt. eigenvalues -- 1.01723 1.02717 1.03227 1.03731 1.05316 Alpha virt. eigenvalues -- 1.06427 1.07478 1.08524 1.10398 1.11294 Alpha virt. eigenvalues -- 1.11637 1.12271 1.13011 1.14032 1.14703 Alpha virt. eigenvalues -- 1.15023 1.15809 1.17436 1.18322 1.18655 Alpha virt. eigenvalues -- 1.20005 1.20511 1.21612 1.22252 1.23174 Alpha virt. eigenvalues -- 1.23546 1.24808 1.25822 1.27635 1.27766 Alpha virt. eigenvalues -- 1.28168 1.29500 1.31193 1.31344 1.33152 Alpha virt. eigenvalues -- 1.33493 1.35106 1.35400 1.36127 1.36309 Alpha virt. eigenvalues -- 1.36557 1.36985 1.37357 1.37965 1.38214 Alpha virt. eigenvalues -- 1.38478 1.41031 1.41566 1.42769 1.43470 Alpha virt. eigenvalues -- 1.44065 1.45633 1.46624 1.47617 1.48232 Alpha virt. eigenvalues -- 1.49164 1.50202 1.51081 1.51514 1.52317 Alpha virt. eigenvalues -- 1.52380 1.53083 1.53413 1.55501 1.56478 Alpha virt. eigenvalues -- 1.56781 1.57883 1.58628 1.61323 1.62665 Alpha virt. eigenvalues -- 1.64966 1.65318 1.66851 1.69936 1.70356 Alpha virt. eigenvalues -- 1.72437 1.73822 1.74470 1.74687 1.75743 Alpha virt. eigenvalues -- 1.76790 1.77130 1.77855 1.78413 1.79641 Alpha virt. eigenvalues -- 1.80279 1.80827 1.82358 1.82808 1.84149 Alpha virt. eigenvalues -- 1.84254 1.84653 1.86216 1.86918 1.88266 Alpha virt. eigenvalues -- 1.88940 1.89762 1.90315 1.90957 1.91914 Alpha virt. eigenvalues -- 1.92750 1.93088 1.93394 1.94095 1.94515 Alpha virt. eigenvalues -- 1.95140 1.95734 1.96677 1.97564 1.97848 Alpha virt. eigenvalues -- 1.98210 1.99642 1.99792 2.02503 2.02922 Alpha virt. eigenvalues -- 2.04259 2.04624 2.05776 2.05964 2.07350 Alpha virt. eigenvalues -- 2.08374 2.08944 2.09259 2.10132 2.11837 Alpha virt. eigenvalues -- 2.12233 2.12640 2.13322 2.14284 2.16018 Alpha virt. eigenvalues -- 2.17679 2.18264 2.18518 2.20322 2.21094 Alpha virt. eigenvalues -- 2.21732 2.23583 2.24450 2.24844 2.25569 Alpha virt. eigenvalues -- 2.26061 2.26761 2.27173 2.27727 2.28331 Alpha virt. eigenvalues -- 2.30743 2.31106 2.32070 2.32266 2.32798 Alpha virt. eigenvalues -- 2.33232 2.34535 2.35347 2.36405 2.36890 Alpha virt. eigenvalues -- 2.37424 2.38916 2.40732 2.42469 2.42771 Alpha virt. eigenvalues -- 2.43711 2.44336 2.45822 2.46392 2.47127 Alpha virt. eigenvalues -- 2.47839 2.48212 2.48764 2.49929 2.53190 Alpha virt. eigenvalues -- 2.54212 2.54647 2.54725 2.55960 2.57359 Alpha virt. eigenvalues -- 2.57992 2.58235 2.58596 2.60309 2.61297 Alpha virt. eigenvalues -- 2.61929 2.62054 2.63096 2.64035 2.64849 Alpha virt. eigenvalues -- 2.65526 2.66427 2.67767 2.69304 2.70275 Alpha virt. eigenvalues -- 2.71993 2.72967 2.73360 2.74742 2.75910 Alpha virt. eigenvalues -- 2.76673 2.76978 2.78357 2.78853 2.79736 Alpha virt. eigenvalues -- 2.80548 2.81064 2.83539 2.84187 2.86835 Alpha virt. eigenvalues -- 2.87951 2.88493 2.89732 2.90504 2.92184 Alpha virt. eigenvalues -- 2.92512 2.93513 2.94740 2.98074 2.99310 Alpha virt. eigenvalues -- 3.00177 3.02034 3.03956 3.05866 3.07959 Alpha virt. eigenvalues -- 3.10420 3.11448 3.13063 3.13674 3.14168 Alpha virt. eigenvalues -- 3.18233 3.19514 3.20113 3.22060 3.25781 Alpha virt. eigenvalues -- 3.27187 3.28705 3.30143 3.32953 3.36921 Alpha virt. eigenvalues -- 3.39340 3.52363 3.55958 3.57246 3.62660 Alpha virt. eigenvalues -- 3.67285 3.71360 3.74278 3.77686 3.80289 Alpha virt. eigenvalues -- 3.82584 3.84261 3.89446 3.93410 3.95751 Alpha virt. eigenvalues -- 3.97562 3.99279 4.03944 4.04523 4.05128 Alpha virt. eigenvalues -- 4.06548 4.07926 4.08361 4.09574 4.10551 Alpha virt. eigenvalues -- 4.11125 4.12385 4.16177 4.16952 4.17918 Alpha virt. eigenvalues -- 4.21824 4.24065 4.25265 4.29301 4.31791 Alpha virt. eigenvalues -- 4.36360 4.37853 4.40831 4.41271 4.42920 Alpha virt. eigenvalues -- 4.47318 4.51772 4.57075 4.63038 4.65002 Alpha virt. eigenvalues -- 4.76253 4.81413 4.90963 4.95131 5.26001 Alpha virt. eigenvalues -- 5.78912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.333876 -0.000081 0.000000 -0.000244 0.000005 -0.000000 2 F -0.000081 9.122688 0.000000 0.000017 -0.001047 -0.000003 3 F 0.000000 0.000000 9.106223 0.000000 -0.000000 0.000000 4 O -0.000244 0.000017 0.000000 7.961962 -0.000589 0.002115 5 N 0.000005 -0.001047 -0.000000 -0.000589 6.758578 0.271944 6 N -0.000000 -0.000003 0.000000 0.002115 0.271944 6.789180 7 N 0.000000 0.000016 0.000000 0.000001 -0.077725 -0.064271 8 N -0.085466 -0.000000 0.000000 -0.008476 0.000013 -0.000001 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 0.000000 -0.000002 0.000000 0.000074 -0.103305 0.474171 11 C -0.000003 -0.001917 -0.000000 -0.000019 0.383147 -0.104823 12 C 0.002780 -0.000784 0.000000 -0.054732 0.275171 -0.051027 13 C -0.001881 -0.000401 -0.000033 0.254248 -0.047040 -0.000509 14 C -0.059565 -0.007838 0.000000 -0.043060 0.003318 0.000027 15 C 0.002550 -0.000171 -0.000000 -0.004671 -0.000081 0.000000 16 C 0.305700 0.000263 -0.000000 -0.010163 0.000307 -0.000016 17 C 0.317097 0.000000 0.000000 -0.000021 -0.000001 0.000000 18 C -0.079384 0.000000 0.000000 0.000201 -0.000002 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004086 0.000000 0.000000 0.000044 -0.000000 -0.000000 21 C 0.000310 -0.000000 -0.000000 0.000000 0.000000 -0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 C 0.000110 -0.000000 -0.000000 -0.000029 0.000000 0.000000 26 C -0.000224 -0.063545 0.003647 -0.053431 -0.004734 -0.000346 27 C 0.000004 0.002908 -0.037530 -0.010891 0.001282 0.000170 28 C -0.000000 -0.000087 0.282599 0.000858 -0.000048 -0.000005 29 C 0.000000 0.003047 -0.044246 -0.000009 0.000023 0.000001 30 C -0.000001 -0.044856 0.003332 -0.000050 -0.000020 0.000002 31 C -0.000039 0.272448 0.000151 0.003497 -0.001330 0.000029 32 H 0.000000 -0.000000 -0.000000 0.000001 0.008082 -0.061610 33 H 0.000001 0.007296 -0.000000 -0.000001 -0.060540 0.006295 34 H 0.001133 0.000003 0.000000 0.376197 -0.000169 0.000307 35 H -0.003470 0.016953 0.000000 0.005419 0.000055 -0.000004 36 H -0.039144 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000011 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 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 0.000114 0.000000 0.000000 -0.000038 -0.000000 -0.000000 41 H 0.000000 -0.000016 -0.000901 0.017693 -0.000062 0.000029 42 H -0.000000 -0.000029 -0.001924 0.000000 0.000000 0.000000 43 H 0.000000 0.001033 -0.000029 0.000001 0.000001 -0.000000 44 H 0.001453 0.008815 -0.000000 0.005314 -0.031881 0.004607 45 H -0.001970 0.000239 -0.000000 -0.002548 -0.025042 0.005469 46 H 0.000098 -0.000005 0.000000 0.010099 -0.000002 -0.000000 47 H 0.001604 -0.000005 -0.000000 0.000218 0.000001 -0.000000 48 H -0.000244 0.000057 -0.000000 -0.000384 0.000001 -0.000000 7 8 9 10 11 12 1 S 0.000000 -0.085466 -0.000000 0.000000 -0.000003 0.002780 2 F 0.000016 -0.000000 0.000000 -0.000002 -0.001917 -0.000784 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O 0.000001 -0.008476 -0.000000 0.000074 -0.000019 -0.054732 5 N -0.077725 0.000013 0.000000 -0.103305 0.383147 0.275171 6 N -0.064271 -0.000001 -0.000000 0.474171 -0.104823 -0.051027 7 N 6.720374 0.000000 0.000000 0.466517 0.519801 0.005355 8 N 0.000000 6.948466 -0.000000 -0.000000 -0.000000 -0.003859 9 N 0.000000 -0.000000 6.647530 0.000000 0.000000 0.000000 10 C 0.466517 -0.000000 0.000000 4.575581 -0.117591 0.008249 11 C 0.519801 -0.000000 0.000000 -0.117591 4.585834 -0.036958 12 C 0.005355 -0.003859 0.000000 0.008249 -0.036958 4.851618 13 C -0.000038 -0.004456 -0.000000 0.000045 -0.002298 0.342309 14 C 0.000001 -0.065115 0.000000 0.000008 0.000051 -0.056089 15 C 0.000000 -0.007348 0.000000 -0.000000 0.000001 0.005687 16 C -0.000000 0.402969 0.000000 0.000000 -0.000010 -0.011397 17 C 0.000000 -0.105834 -0.000000 0.000000 0.000000 -0.000202 18 C -0.000000 0.410681 -0.000000 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H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 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 0.000048 -0.000000 -0.000000 41 H 0.000017 -0.000030 -0.000031 0.000073 0.000003 0.000002 42 H -0.009198 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.651989 -0.000006 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000006 0.605862 -0.034898 -0.000022 -0.000009 -0.000017 45 H -0.000000 -0.034898 0.547806 -0.000021 -0.000002 0.000000 46 H 0.000000 -0.000022 -0.000021 0.551253 -0.033433 -0.034016 47 H -0.000000 -0.000009 -0.000002 -0.033433 0.571360 -0.028733 48 H -0.000001 -0.000017 0.000000 -0.034016 -0.028733 0.556499 Mulliken charges: 1 1 S 0.300791 2 F -0.314998 3 F -0.311288 4 O -0.448603 5 N -0.348311 6 N -0.271732 7 N -0.486966 8 N -0.489807 9 N -0.452881 10 C 0.274354 11 C 0.373277 12 C 0.064072 13 C 0.160309 14 C -0.087206 15 C -0.289744 16 C 0.020014 17 C -0.326323 18 C 0.252279 19 C 0.242530 20 C 0.062047 21 C -0.081395 22 C -0.026641 23 C 0.032039 24 C -0.016048 25 C -0.065578 26 C -0.026683 27 C -0.096401 28 C 0.336796 29 C -0.113917 30 C -0.044462 31 C 0.282493 32 H 0.083467 33 H 0.066747 34 H 0.231240 35 H 0.098362 36 H 0.133465 37 H 0.067244 38 H 0.088158 39 H 0.085251 40 H 0.089491 41 H 0.137031 42 H 0.117129 43 H 0.057902 44 H 0.109736 45 H 0.144618 46 H 0.138509 47 H 0.122913 48 H 0.126722 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.300791 2 F -0.314998 3 F -0.311288 4 O -0.217363 5 N -0.348311 6 N -0.271732 7 N -0.486966 8 N -0.489807 9 N -0.452881 10 C 0.357822 11 C 0.440024 12 C 0.318426 13 C 0.160309 14 C 0.011156 15 C 0.098401 16 C 0.020014 17 C -0.192858 18 C 0.252279 19 C 0.242530 20 C 0.062047 21 C -0.014151 22 C 0.061517 23 C 0.032039 24 C 0.069202 25 C 0.023913 26 C -0.026683 27 C 0.040631 28 C 0.336796 29 C 0.003212 30 C 0.013440 31 C 0.282493 Electronic spatial extent (au): = 100769.8264 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9051 Y= -0.1556 Z= -1.9791 Tot= 8.1506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.2102 YY= -207.5968 ZZ= -211.7635 XY= -63.7911 XZ= -61.9589 YZ= -0.6762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9800 YY= -3.4066 ZZ= -7.5734 XY= -63.7911 XZ= -61.9589 YZ= -0.6762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -249.2692 YYY= -5302.6161 ZZZ= -3604.2381 XYY= -678.0799 XXY= -1598.9816 XXZ= -1156.8592 XZZ= -738.2620 YZZ= -1445.0256 YYZ= -1123.6659 XYZ= -378.3509 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3408.4018 YYYY= -98487.7434 ZZZZ= -54942.2784 XXXY= -1672.0539 XXXZ= -2193.1641 YYYX= -8107.6185 YYYZ= -26027.2873 ZZZX= -9426.1413 ZZZY= -22265.2724 XXYY= -15197.2984 XXZZ= -10188.1431 YYZZ= -20750.3772 XXYZ= -8020.6790 YYXZ= -3423.5965 ZZXY= -3923.2218 N-N= 3.123824029006D+03 E-N=-1.045312857013D+04 KE= 1.788356935503D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003806967 0.002507954 -0.003359831 2 9 0.002926984 -0.000990030 0.002271215 3 9 -0.012941853 0.004602947 0.007798785 4 8 0.094659402 0.282468162 -0.375169035 5 7 0.012843465 -0.003808929 0.011339055 6 7 -0.011735715 -0.000179522 -0.004647120 7 7 -0.008204114 -0.006897667 -0.000660305 8 7 -0.009686375 0.003531122 0.006770295 9 7 0.023677382 -0.013265785 0.022062215 10 6 -0.187774624 -0.060243685 -0.052527275 11 6 0.226929990 -0.052194880 0.119245651 12 6 0.148958193 -0.034128895 -0.129041417 13 6 0.008900038 -0.005788259 -0.002228904 14 6 0.162249923 -0.135099686 0.046112492 15 6 -0.009552899 0.037988548 0.133781080 16 6 0.012908911 -0.005912308 -0.003930992 17 6 0.049449513 -0.005252154 -0.095975046 18 6 0.002415213 0.000984551 -0.009624504 19 6 -0.030551854 0.015601171 -0.029684917 20 6 0.002261557 -0.001098214 -0.000246979 21 6 0.134857215 -0.069481364 -0.062336578 22 6 0.028076535 0.005316893 -0.176215211 23 6 0.006741335 -0.002705578 0.005421965 24 6 -0.159347976 0.083378659 0.073672873 25 6 -0.032782983 -0.002984025 0.170365648 26 6 0.004385426 -0.003051174 0.001766792 27 6 -0.067203998 0.055358423 -0.035163593 28 6 0.018793156 -0.009422572 -0.006999773 29 6 -0.017551703 -0.013829507 0.078886415 30 6 0.192889808 -0.166751518 0.110221678 31 6 0.003126520 -0.001876910 0.000272487 32 1 0.189979313 0.057123598 0.052561305 33 1 -0.225057858 0.059672597 -0.123398331 34 1 -0.105100347 -0.276130152 0.374680761 35 1 -0.162125905 0.137782250 -0.043543168 36 1 -0.047204424 0.001950821 0.102024700 37 1 -0.132294862 0.069545031 0.061993488 38 1 -0.030737030 -0.003081605 0.174279252 39 1 0.157261049 -0.082012760 -0.071414522 40 1 0.031325570 0.004714652 -0.170053153 41 1 0.061327999 -0.053481427 0.038106332 42 1 0.011326334 0.019446966 -0.081210777 43 1 -0.197366703 0.167396476 -0.106059460 44 1 -0.175389921 0.086428648 -0.012671720 45 1 0.027540402 -0.048094109 0.137336286 46 1 0.074714441 -0.055134185 0.019550414 47 1 -0.063816306 -0.032349251 0.012616907 48 1 -0.000291258 0.049446678 -0.166975477 ------------------------------------------------------------------- Cartesian Forces: Max 0.375169035 RMS 0.098724367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.477134430 RMS 0.052799969 Search for a local minimum. Step number 1 out of a maximum of 288 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 0.00399 0.00434 0.00602 Eigenvalues --- 0.00975 0.01167 0.01202 0.01446 0.01447 Eigenvalues --- 0.01493 0.01493 0.01668 0.01758 0.01813 Eigenvalues --- 0.02038 0.02101 0.02131 0.02150 0.02161 Eigenvalues --- 0.02174 0.02176 0.02184 0.02199 0.02213 Eigenvalues --- 0.02215 0.02215 0.02232 0.02255 0.02269 Eigenvalues --- 0.02273 0.02318 0.02340 0.02357 0.02389 Eigenvalues --- 0.02474 0.02530 0.02550 0.03912 0.03953 Eigenvalues --- 0.04635 0.05071 0.05284 0.05391 0.05618 Eigenvalues --- 0.05904 0.06089 0.06956 0.09928 0.13122 Eigenvalues --- 0.15906 0.15981 0.15989 0.15992 0.15992 Eigenvalues --- 0.15993 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16791 0.17576 0.17809 0.21992 0.22038 Eigenvalues --- 0.22382 0.22949 0.23127 0.23511 0.23672 Eigenvalues --- 0.23904 0.23995 0.24602 0.24659 0.24956 Eigenvalues --- 0.24972 0.24980 0.24994 0.24996 0.24997 Eigenvalues --- 0.25000 0.25000 0.26088 0.27888 0.29633 Eigenvalues --- 0.29878 0.31112 0.31925 0.34850 0.35782 Eigenvalues --- 0.37703 0.38903 0.41948 0.42448 0.42675 Eigenvalues --- 0.42764 0.43930 0.45720 0.45856 0.45932 Eigenvalues --- 0.46631 0.46648 0.46954 0.47141 0.47717 Eigenvalues --- 0.47738 0.48494 0.48986 0.49719 0.49725 Eigenvalues --- 0.50258 0.50578 0.50774 0.52371 0.52789 Eigenvalues --- 0.54412 0.54464 0.57991 0.59005 0.60883 Eigenvalues --- 0.61687 0.62245 0.62941 0.63378 0.64040 Eigenvalues --- 0.66220 0.66274 0.68456 0.69600 0.77304 Eigenvalues --- 0.79793 1.38297 1.41392 RFO step: Lambda=-5.30255735D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.02164510 RMS(Int)= 0.00009134 Iteration 2 RMS(Cart)= 0.00010496 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26573 0.00251 0.00000 0.00136 0.00136 3.26709 R2 3.21509 0.00492 0.00000 0.00282 0.00282 3.21791 R3 2.57152 -0.00149 0.00000 -0.00066 -0.00066 2.57085 R4 2.57546 -0.01577 0.00000 -0.00705 -0.00705 2.56841 R5 2.68072 -0.01201 0.00000 -0.00591 -0.00591 2.67481 R6 1.42239 0.47713 0.00000 0.11564 0.11564 1.53802 R7 2.57384 -0.01181 0.00000 -0.00531 -0.00531 2.56853 R8 2.53509 0.00320 0.00000 0.00134 0.00134 2.53642 R9 2.74799 -0.00704 0.00000 -0.00366 -0.00366 2.74433 R10 2.49642 -0.00220 0.00000 -0.00089 -0.00089 2.49553 R11 2.56160 0.00104 0.00000 0.00051 0.00051 2.56211 R12 2.50473 -0.00972 0.00000 -0.00402 -0.00402 2.50071 R13 2.47275 -0.01108 0.00000 -0.00458 -0.00458 2.46817 R14 2.62630 -0.01061 0.00000 -0.00510 -0.00510 2.62120 R15 2.16331 0.03493 0.00000 0.00860 0.00860 2.17192 R16 1.71516 0.20522 0.00000 0.07960 0.07960 1.79475 R17 1.66103 0.26349 0.00000 0.09526 0.09526 1.75629 R18 2.92385 -0.00332 0.00000 -0.00193 -0.00193 2.92191 R19 1.72996 0.19584 0.00000 0.07735 0.07735 1.80731 R20 1.78436 0.14797 0.00000 0.06223 0.06223 1.84659 R21 2.96519 -0.00605 0.00000 -0.00361 -0.00361 2.96158 R22 2.88208 -0.01020 0.00000 -0.00580 -0.00580 2.87628 R23 2.88701 0.00057 0.00000 0.00032 0.00032 2.88734 R24 2.85800 -0.00664 0.00000 -0.00372 -0.00372 2.85428 R25 1.70765 0.21714 0.00000 0.08344 0.08344 1.79108 R26 1.86306 0.09450 0.00000 0.04311 0.04311 1.90617 R27 1.89771 0.07229 0.00000 0.03407 0.03407 1.93177 R28 1.75386 0.17397 0.00000 0.07069 0.07069 1.82455 R29 2.58641 -0.00080 0.00000 -0.00028 -0.00028 2.58613 R30 1.82359 0.11242 0.00000 0.04930 0.04930 1.87289 R31 2.77724 -0.00432 0.00000 -0.00229 -0.00229 2.77495 R32 2.73071 -0.01034 0.00000 -0.00530 -0.00530 2.72541 R33 2.64710 -0.00164 0.00000 -0.00079 -0.00079 2.64631 R34 2.64509 -0.00428 0.00000 -0.00206 -0.00206 2.64303 R35 2.62067 -0.00332 0.00000 -0.00154 -0.00154 2.61913 R36 1.76329 0.16178 0.00000 0.06645 0.06645 1.82974 R37 2.63875 -0.00011 0.00000 -0.00004 -0.00004 2.63871 R38 1.74580 0.17698 0.00000 0.07123 0.07123 1.81703 R39 2.64160 -0.00283 0.00000 -0.00134 -0.00134 2.64025 R40 2.62455 -0.00246 0.00000 -0.00117 -0.00117 2.62338 R41 1.73033 0.19119 0.00000 0.07555 0.07555 1.80588 R42 1.75063 0.17290 0.00000 0.06999 0.06999 1.82062 R43 2.64430 -0.00746 0.00000 -0.00364 -0.00364 2.64066 R44 2.62488 -0.00419 0.00000 -0.00207 -0.00207 2.62281 R45 2.61304 -0.00050 0.00000 -0.00020 -0.00020 2.61284 R46 1.85792 0.08981 0.00000 0.04077 0.04077 1.89869 R47 2.59493 0.00723 0.00000 0.00339 0.00339 2.59833 R48 2.62488 0.00094 0.00000 0.00052 0.00052 2.62540 R49 1.86844 0.08407 0.00000 0.03855 0.03855 1.90699 R50 2.61542 -0.00205 0.00000 -0.00098 -0.00098 2.61444 R51 1.64728 0.27954 0.00000 0.09917 0.09917 1.74644 A1 1.56430 -0.00210 0.00000 -0.00080 -0.00080 1.56351 A2 1.89031 0.00595 0.00000 0.00406 0.00406 1.89437 A3 1.91073 0.00395 0.00000 0.00234 0.00234 1.91307 A4 2.12355 -0.00227 0.00000 -0.00132 -0.00132 2.12223 A5 2.23703 -0.00144 0.00000 -0.00081 -0.00081 2.23622 A6 1.78070 -0.00085 0.00000 -0.00055 -0.00055 1.78015 A7 1.78164 0.00178 0.00000 0.00120 0.00120 1.78285 A8 1.93892 0.00410 0.00000 0.00196 0.00196 1.94088 A9 2.01866 -0.00142 0.00000 -0.00081 -0.00081 2.01785 A10 2.10376 0.00263 0.00000 0.00172 0.00172 2.10548 A11 2.16076 -0.00121 0.00000 -0.00091 -0.00091 2.15985 A12 1.93296 -0.00347 0.00000 -0.00219 -0.00219 1.93077 A13 2.12379 0.00447 0.00000 0.00296 0.00296 2.12675 A14 2.22644 -0.00100 0.00000 -0.00077 -0.00077 2.22566 A15 2.01207 -0.00738 0.00000 -0.00479 -0.00479 2.00728 A16 1.85278 0.00465 0.00000 0.00314 0.00314 1.85592 A17 1.88034 0.00163 0.00000 0.00091 0.00091 1.88124 A18 1.92506 -0.00130 0.00000 -0.00111 -0.00111 1.92395 A19 1.90738 0.00077 0.00000 0.00028 0.00028 1.90766 A20 1.88136 0.00231 0.00000 0.00207 0.00207 1.88343 A21 1.92611 -0.00082 0.00000 -0.00042 -0.00042 1.92569 A22 1.92853 -0.00049 0.00000 -0.00018 -0.00018 1.92835 A23 1.85569 0.00298 0.00000 0.00203 0.00203 1.85771 A24 1.86837 0.00393 0.00000 0.00258 0.00258 1.87096 A25 1.94560 -0.00278 0.00000 -0.00199 -0.00199 1.94361 A26 1.94056 -0.00297 0.00000 -0.00211 -0.00211 1.93846 A27 1.95268 -0.00188 0.00000 -0.00137 -0.00137 1.95132 A28 1.91445 -0.00052 0.00000 -0.00041 -0.00041 1.91404 A29 1.86825 0.00097 0.00000 0.00069 0.00069 1.86895 A30 1.92500 0.00080 0.00000 0.00047 0.00047 1.92547 A31 1.92517 -0.00028 0.00000 -0.00022 -0.00022 1.92496 A32 1.87593 0.00103 0.00000 0.00092 0.00092 1.87685 A33 1.95049 -0.00882 0.00000 -0.00587 -0.00587 1.94462 A34 1.93493 -0.00216 0.00000 -0.00155 -0.00156 1.93337 A35 1.93624 -0.00166 0.00000 -0.00120 -0.00121 1.93504 A36 1.83476 0.00703 0.00000 0.00494 0.00494 1.83970 A37 1.85319 0.00696 0.00000 0.00490 0.00490 1.85809 A38 1.95056 -0.00076 0.00000 -0.00079 -0.00079 1.94977 A39 1.99570 -0.00034 0.00000 -0.00041 -0.00041 1.99528 A40 2.13416 0.00038 0.00000 0.00033 0.00033 2.13449 A41 2.15305 -0.00003 0.00000 0.00009 0.00009 2.15313 A42 1.93640 -0.00407 0.00000 -0.00219 -0.00219 1.93421 A43 2.11723 0.00104 0.00000 0.00042 0.00042 2.11765 A44 2.22912 0.00306 0.00000 0.00179 0.00179 2.23091 A45 1.98942 0.00241 0.00000 0.00144 0.00144 1.99085 A46 2.09977 -0.00650 0.00000 -0.00391 -0.00391 2.09585 A47 2.19320 0.00413 0.00000 0.00251 0.00251 2.19571 A48 2.09691 0.00438 0.00000 0.00266 0.00266 2.09957 A49 2.10938 -0.00666 0.00000 -0.00401 -0.00401 2.10537 A50 2.07599 0.00231 0.00000 0.00138 0.00138 2.07737 A51 2.11019 -0.00158 0.00000 -0.00097 -0.00097 2.10922 A52 2.07603 0.00362 0.00000 0.00242 0.00242 2.07845 A53 2.09644 -0.00201 0.00000 -0.00142 -0.00143 2.09502 A54 2.08482 -0.00022 0.00000 -0.00008 -0.00008 2.08474 A55 2.08544 0.00217 0.00000 0.00145 0.00145 2.08689 A56 2.11196 -0.00190 0.00000 -0.00133 -0.00133 2.11063 A57 2.08195 0.00104 0.00000 0.00061 0.00061 2.08257 A58 2.10005 -0.00156 0.00000 -0.00096 -0.00096 2.09909 A59 2.09966 0.00059 0.00000 0.00040 0.00040 2.10006 A60 2.08966 -0.00043 0.00000 -0.00026 -0.00026 2.08939 A61 2.10829 -0.00139 0.00000 -0.00096 -0.00096 2.10733 A62 2.08491 0.00184 0.00000 0.00125 0.00125 2.08615 A63 2.10350 -0.00057 0.00000 -0.00038 -0.00038 2.10311 A64 2.11867 -0.00398 0.00000 -0.00272 -0.00272 2.11595 A65 2.06097 0.00456 0.00000 0.00311 0.00311 2.06408 A66 2.09293 0.00595 0.00000 0.00371 0.00371 2.09665 A67 2.15319 -0.01031 0.00000 -0.00611 -0.00611 2.14708 A68 2.03694 0.00435 0.00000 0.00239 0.00240 2.03933 A69 2.07983 -0.00159 0.00000 -0.00107 -0.00107 2.07877 A70 2.11061 -0.00114 0.00000 -0.00079 -0.00079 2.10983 A71 2.09233 0.00275 0.00000 0.00187 0.00187 2.09420 A72 2.05414 0.00112 0.00000 0.00059 0.00059 2.05473 A73 2.06769 0.00074 0.00000 0.00036 0.00036 2.06804 A74 2.16134 -0.00186 0.00000 -0.00095 -0.00095 2.16040 A75 2.05063 0.00098 0.00000 0.00089 0.00089 2.05153 A76 2.14917 -0.00529 0.00000 -0.00372 -0.00372 2.14545 A77 2.08281 0.00434 0.00000 0.00285 0.00285 2.08567 A78 2.08003 -0.00381 0.00000 -0.00229 -0.00229 2.07773 A79 2.17931 -0.00557 0.00000 -0.00396 -0.00396 2.17535 A80 2.02385 0.00938 0.00000 0.00625 0.00625 2.03010 A81 2.07767 -0.00513 0.00000 -0.00303 -0.00303 2.07465 A82 2.04822 0.00320 0.00000 0.00200 0.00200 2.05022 A83 2.15729 0.00193 0.00000 0.00102 0.00102 2.15830 A84 3.09479 0.00375 0.00000 0.00324 0.00324 3.09803 A85 3.15503 -0.00033 0.00000 -0.00028 -0.00028 3.15475 D1 -0.00711 0.00021 0.00000 0.00018 0.00017 -0.00694 D2 -3.12375 -0.00012 0.00000 -0.00011 -0.00011 -3.12386 D3 0.00808 -0.00017 0.00000 -0.00013 -0.00013 0.00795 D4 3.12036 0.00071 0.00000 0.00062 0.00062 3.12098 D5 1.42178 0.00099 0.00000 0.00052 0.00052 1.42230 D6 -0.64124 -0.00305 0.00000 -0.00229 -0.00229 -0.64354 D7 -2.74897 -0.00101 0.00000 -0.00088 -0.00088 -2.74985 D8 -0.01023 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-0.00017 -0.00017 0.00383 D27 3.12033 0.00014 0.00000 0.00012 0.00012 3.12045 D28 0.00242 0.00011 0.00000 0.00009 0.00009 0.00251 D29 -3.09843 -0.00103 0.00000 -0.00085 -0.00085 -3.09928 D30 1.29603 -0.00088 0.00000 -0.00077 -0.00077 1.29526 D31 -2.88762 0.00045 0.00000 0.00034 0.00034 -2.88727 D32 -0.76192 -0.00232 0.00000 -0.00177 -0.00177 -0.76369 D33 -2.88951 -0.00095 0.00000 -0.00086 -0.00086 -2.89036 D34 -0.78997 0.00038 0.00000 0.00025 0.00026 -0.78971 D35 1.33573 -0.00239 0.00000 -0.00186 -0.00186 1.33387 D36 -0.82419 0.00156 0.00000 0.00118 0.00117 -0.82301 D37 1.27536 0.00289 0.00000 0.00229 0.00229 1.27764 D38 -2.88213 0.00012 0.00000 0.00017 0.00017 -2.88196 D39 -1.06537 0.00040 0.00000 0.00049 0.00049 -1.06488 D40 1.07668 -0.00024 0.00000 -0.00013 -0.00013 1.07655 D41 3.10691 0.00124 0.00000 0.00112 0.00112 3.10803 D42 3.11982 -0.00073 0.00000 -0.00047 -0.00047 3.11935 D43 -1.02131 -0.00136 0.00000 -0.00110 -0.00110 -1.02241 D44 1.00892 0.00011 0.00000 0.00016 0.00016 1.00907 D45 0.99097 0.00194 0.00000 0.00158 0.00158 0.99254 D46 3.13302 0.00130 0.00000 0.00095 0.00095 3.13397 D47 -1.11994 0.00278 0.00000 0.00220 0.00221 -1.11773 D48 -0.00867 0.00100 0.00000 0.00086 0.00086 -0.00781 D49 -3.13250 0.00117 0.00000 0.00102 0.00102 -3.13148 D50 2.09121 0.00028 0.00000 0.00049 0.00049 2.09170 D51 -1.03262 0.00046 0.00000 0.00065 0.00065 -1.03197 D52 -2.10864 0.00142 0.00000 0.00102 0.00102 -2.10762 D53 1.05072 0.00159 0.00000 0.00118 0.00118 1.05190 D54 1.03010 -0.00036 0.00000 -0.00029 -0.00029 1.02982 D55 3.07071 0.00147 0.00000 0.00119 0.00119 3.07190 D56 -1.03444 -0.00229 0.00000 -0.00185 -0.00185 -1.03629 D57 -1.10594 0.00105 0.00000 0.00085 0.00085 -1.10509 D58 0.93467 0.00288 0.00000 0.00233 0.00233 0.93699 D59 3.11270 -0.00089 0.00000 -0.00071 -0.00071 3.11199 D60 3.10767 -0.00055 0.00000 -0.00044 -0.00044 3.10723 D61 -1.13491 0.00129 0.00000 0.00104 0.00104 -1.13387 D62 1.04312 -0.00248 0.00000 -0.00200 -0.00200 1.04112 D63 2.06654 0.00162 0.00000 0.00129 0.00129 2.06783 D64 -1.04782 0.00126 0.00000 0.00098 0.00098 -1.04684 D65 -2.05827 -0.00058 0.00000 -0.00040 -0.00040 -2.05867 D66 1.11055 -0.00093 0.00000 -0.00070 -0.00070 1.10984 D67 0.04117 0.00018 0.00000 0.00017 0.00017 0.04134 D68 -3.07320 -0.00018 0.00000 -0.00013 -0.00013 -3.07333 D69 -0.00771 0.00006 0.00000 0.00005 0.00005 -0.00766 D70 3.09060 0.00098 0.00000 0.00087 0.00087 3.09147 D71 -3.11764 -0.00083 0.00000 -0.00073 -0.00073 -3.11836 D72 -0.01933 0.00009 0.00000 0.00010 0.00010 -0.01923 D73 3.03611 0.00128 0.00000 0.00108 0.00108 3.03719 D74 -0.05912 0.00035 0.00000 0.00030 0.00030 -0.05882 D75 -0.05967 0.00008 0.00000 0.00008 0.00008 -0.05959 D76 3.12829 -0.00084 0.00000 -0.00070 -0.00070 3.12759 D77 -3.03266 -0.00197 0.00000 -0.00172 -0.00173 -3.03439 D78 0.07418 -0.00098 0.00000 -0.00087 -0.00087 0.07331 D79 0.06345 -0.00130 0.00000 -0.00111 -0.00111 0.06235 D80 -3.11289 -0.00031 0.00000 -0.00025 -0.00025 -3.11314 D81 3.03811 0.00207 0.00000 0.00175 0.00175 3.03986 D82 -0.09235 0.00156 0.00000 0.00132 0.00132 -0.09102 D83 -0.05767 0.00110 0.00000 0.00094 0.00094 -0.05673 D84 3.09506 0.00059 0.00000 0.00052 0.00052 3.09558 D85 -0.01313 0.00041 0.00000 0.00033 0.00033 -0.01280 D86 3.08169 0.00159 0.00000 0.00136 0.00136 3.08306 D87 -3.11957 -0.00070 0.00000 -0.00061 -0.00061 -3.12018 D88 -0.02474 0.00048 0.00000 0.00042 0.00042 -0.02432 D89 3.03869 0.00206 0.00000 0.00177 0.00177 3.04047 D90 -0.04379 0.00078 0.00000 0.00066 0.00066 -0.04313 D91 -0.05540 0.00075 0.00000 0.00065 0.00065 -0.05475 D92 -3.13788 -0.00054 0.00000 -0.00046 -0.00046 -3.13835 D93 -3.03249 -0.00233 0.00000 -0.00198 -0.00198 -3.03447 D94 0.08149 -0.00140 0.00000 -0.00119 -0.00119 0.08029 D95 0.04937 -0.00095 0.00000 -0.00080 -0.00080 0.04857 D96 -3.11983 -0.00002 0.00000 -0.00002 -0.00002 -3.11985 D97 0.00201 -0.00005 0.00000 -0.00004 -0.00004 0.00198 D98 3.13283 0.00039 0.00000 0.00034 0.00034 3.13317 D99 -3.11234 -0.00092 0.00000 -0.00078 -0.00078 -3.11312 D100 0.01848 -0.00047 0.00000 -0.00040 -0.00040 0.01808 D101 3.14147 0.00036 0.00000 0.00028 0.00028 -3.14143 D102 0.03073 -0.00041 0.00000 -0.00037 -0.00037 0.03036 D103 -0.01672 0.00005 0.00000 0.00004 0.00004 -0.01669 D104 -3.12747 -0.00073 0.00000 -0.00061 -0.00061 -3.12808 D105 0.00803 0.00071 0.00000 0.00059 0.00059 0.00862 D106 -3.13876 -0.00015 0.00000 -0.00015 -0.00015 -3.13892 D107 -3.11633 0.00086 0.00000 0.00073 0.00073 -3.11560 D108 0.02006 -0.00000 0.00000 -0.00001 -0.00001 0.02005 D109 -3.13881 -0.00006 0.00000 -0.00004 -0.00004 -3.13885 D110 -0.00325 0.00013 0.00000 0.00011 0.00011 -0.00314 D111 -0.02773 0.00064 0.00000 0.00055 0.00055 -0.02719 D112 3.10783 0.00083 0.00000 0.00070 0.00070 3.10853 D113 -3.12705 -0.00011 0.00000 -0.00010 -0.00010 -3.12715 D114 0.05102 -0.00109 0.00000 -0.00092 -0.00092 0.05010 D115 0.02061 -0.00030 0.00000 -0.00025 -0.00025 0.02036 D116 -3.08450 -0.00128 0.00000 -0.00108 -0.00108 -3.08557 D117 -0.01720 0.00030 0.00000 0.00025 0.00025 -0.01695 D118 3.12323 -0.00004 0.00000 -0.00005 -0.00005 3.12318 D119 3.08935 0.00104 0.00000 0.00090 0.00090 3.09026 D120 -0.05341 0.00070 0.00000 0.00060 0.00061 -0.05280 D121 3.13355 -0.00098 0.00000 -0.00085 -0.00085 3.13270 D122 -0.00292 -0.00011 0.00000 -0.00010 -0.00010 -0.00303 D123 -0.00698 -0.00066 0.00000 -0.00057 -0.00057 -0.00754 D124 3.13974 0.00021 0.00000 0.00018 0.00018 3.13991 Item Value Threshold Converged? Maximum Force 0.477134 0.000002 NO RMS Force 0.052800 0.000001 NO Maximum Displacement 0.116491 0.000006 NO RMS Displacement 0.021662 0.000004 NO Predicted change in Energy=-2.148795D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.649952 8.532856 6.929422 2 9 0 -1.758353 10.895508 2.826665 3 9 0 2.498532 9.110607 -0.006491 4 8 0 1.185492 8.349718 4.515789 5 7 0 1.041248 11.421214 4.864260 6 7 0 2.281848 11.394668 5.418929 7 7 0 1.952113 13.330197 4.289678 8 7 0 -0.499356 7.211935 6.499323 9 7 0 3.642713 3.978001 12.006674 10 6 0 2.777506 12.558091 5.038542 11 6 0 0.865110 12.579724 4.209754 12 6 0 0.051758 10.401429 5.164172 13 6 0 0.072427 9.174023 4.224062 14 6 0 -1.265410 8.391031 4.454794 15 6 0 -1.369150 7.165368 3.548425 16 6 0 -1.371176 7.981598 5.904808 17 6 0 -1.969129 7.663660 8.225824 18 6 0 -0.826690 7.020389 7.833545 19 6 0 2.831553 4.374049 11.295251 20 6 0 0.053808 6.227543 8.700975 21 6 0 -0.204517 6.134615 10.074168 22 6 0 0.685762 5.496293 10.923228 23 6 0 1.846994 4.926185 10.397585 24 6 0 2.085266 4.952828 9.021148 25 6 0 1.190260 5.600219 8.180292 26 6 0 0.216792 9.593297 2.768027 27 6 0 1.312938 9.158522 2.018294 28 6 0 1.423101 9.552332 0.697496 29 6 0 0.506838 10.355352 0.060175 30 6 0 -0.575521 10.810023 0.803097 31 6 0 -0.692013 10.423107 2.126276 32 1 0 3.658546 12.812766 5.285360 33 1 0 0.068944 12.781128 3.774649 34 1 0 0.999295 7.879653 5.153584 35 1 0 -1.974964 8.993327 4.275640 36 1 0 -2.377144 7.681286 9.128861 37 1 0 -1.003525 6.548332 10.431867 38 1 0 0.514280 5.485223 11.869280 39 1 0 2.869323 4.548955 8.653223 40 1 0 1.378657 5.611842 7.235531 41 1 0 2.001873 8.546752 2.419068 42 1 0 0.575109 10.596654 -0.917307 43 1 0 -1.239914 11.364262 0.478282 44 1 0 -0.800448 10.833733 5.125049 45 1 0 0.196956 10.106033 6.084243 46 1 0 -0.603348 6.527237 3.702750 47 1 0 -2.214791 6.630391 3.757440 48 1 0 -1.329004 7.421055 2.618251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817643 0.000000 3 F 8.657227 5.416061 0.000000 4 O 4.535393 4.242689 4.770121 0.000000 5 N 5.121764 3.502274 5.584514 3.094563 0.000000 6 N 5.898662 4.826201 5.890592 3.359967 1.359209 7 N 7.152743 4.672866 6.046535 5.044205 2.191812 8 N 2.560251 5.351841 7.410662 2.840364 4.771260 9 N 9.280239 12.700236 13.113693 9.014611 10.638756 10 C 7.016783 5.313247 6.116808 4.529700 2.082656 11 C 6.010773 3.410584 5.699085 4.253146 1.342218 12 C 3.729197 2.997425 5.864187 2.432133 1.452239 13 C 3.891197 2.875411 4.877252 1.415449 2.529493 14 C 2.839164 3.027573 5.881167 2.452008 3.830188 15 C 3.865440 3.819209 5.601816 2.977360 5.064944 16 C 1.728869 4.256259 7.154912 2.932820 4.328220 17 C 1.702844 6.296045 9.477587 4.917994 5.872111 18 C 2.535603 6.399484 8.768825 4.101646 5.627887 19 C 8.148807 11.632438 12.258682 8.029730 9.706976 20 C 3.970288 7.718895 9.492560 4.827019 6.532200 21 C 4.649854 8.809472 10.852773 6.142831 7.526167 22 C 6.024798 10.033920 11.653676 7.031859 8.481872 23 C 6.727463 10.293210 11.232929 6.837667 8.570432 24 C 6.293983 9.405343 9.947673 5.713730 7.759491 25 C 4.991220 8.086762 9.003211 4.581304 6.700914 26 C 5.163330 2.366514 3.624538 2.353623 2.900896 27 C 6.341541 3.619864 2.346846 2.628286 3.645972 28 C 7.514386 4.056986 1.359144 4.010250 4.582625 29 C 7.776463 3.616121 2.349613 4.933117 4.949837 30 C 6.857158 2.345470 3.604616 4.789400 4.413677 31 C 5.520579 1.360437 4.055975 3.678823 3.390718 32 H 7.798572 6.250108 6.561654 5.160139 2.993993 33 H 5.949185 2.791640 5.802814 4.629618 1.995494 34 H 4.110630 4.702611 5.512653 0.813888 3.553606 35 H 2.776725 2.400987 6.193753 3.234251 3.916458 36 H 2.374264 7.101535 10.453221 5.866822 6.622634 37 H 4.349273 8.792428 11.304378 6.560240 7.676217 38 H 6.610797 10.779839 12.574364 7.920208 9.196956 39 H 7.021777 9.779718 9.794733 5.865104 8.057669 40 H 4.985551 7.562807 8.120490 3.863971 6.283754 41 H 6.479427 4.452201 2.539279 2.258659 3.894136 42 H 8.731061 4.421729 2.595665 5.910991 5.858643 43 H 7.184864 2.450186 4.392033 5.592096 4.944061 44 H 3.459835 2.490777 6.339175 3.238129 1.950638 45 H 3.360670 3.880505 6.586742 2.553800 1.982647 46 H 4.315381 4.602538 5.482147 2.680003 5.291957 47 H 3.724274 4.389294 6.521814 3.884984 5.897357 48 H 4.644051 3.507079 4.939017 3.284167 5.163712 6 7 8 9 10 6 N 0.000000 7 N 2.264996 0.000000 8 N 5.137860 6.951645 0.000000 9 N 10.012857 12.242293 7.612226 0.000000 10 C 1.320577 1.355809 6.438407 11.086992 0.000000 11 C 2.207624 1.323319 5.993084 11.937197 2.084374 12 C 2.454531 3.599135 3.501318 10.048643 3.478027 13 C 3.352687 4.561942 3.058355 10.015719 4.408259 14 C 4.747044 5.897040 2.481371 10.029726 5.835265 15 C 5.891990 7.041688 3.076769 10.335379 6.963955 16 C 5.022918 6.500801 1.306100 8.854414 6.237489 17 C 6.314260 7.935933 2.311946 7.705303 7.526271 18 C 5.884530 7.752060 1.387079 6.829839 7.174149 19 C 9.171829 11.404564 6.492263 1.149329 10.301839 20 C 6.514228 8.573844 2.474326 5.372926 7.804344 21 C 7.451269 9.480917 3.745272 4.815262 8.689708 22 C 8.224088 10.343002 4.890692 3.496087 9.427296 23 C 8.174190 10.389659 5.091803 2.590913 9.371829 24 C 7.383220 9.622103 4.259512 3.505609 8.612803 25 C 6.510939 8.687339 2.877167 4.825694 7.797559 26 C 3.812699 4.392173 4.484008 11.341124 4.527968 27 C 4.183713 4.792765 5.210876 11.490578 4.777439 28 C 5.140387 5.239836 6.544807 12.802241 5.451025 29 C 5.739955 5.369098 7.235754 13.900474 5.898485 30 C 5.460062 4.989635 6.737880 13.783692 5.677810 31 C 4.541954 4.485854 5.428838 12.567877 5.007695 32 H 1.980944 2.042310 7.080337 11.100874 0.949742 33 H 3.085915 2.028067 6.225972 12.571122 2.997245 34 H 3.751091 5.600235 2.121984 8.317175 5.006301 35 H 5.019362 5.850690 3.208666 10.792621 5.989618 36 H 7.018476 8.606414 3.265095 7.631173 8.190504 37 H 7.707800 9.615403 4.019882 5.538425 8.916352 38 H 8.924846 11.002789 5.731094 3.475296 10.089928 39 H 7.594049 9.848452 4.804034 3.488518 8.787526 40 H 6.128366 8.281299 2.574730 5.528037 7.418485 41 H 4.145863 5.136439 4.968538 10.746536 4.853256 42 H 6.610421 6.039958 8.222967 14.840689 6.646046 43 H 6.067431 5.346089 7.351407 14.536187 6.193614 44 H 3.146674 3.808776 3.885448 10.681737 3.972738 45 H 2.539684 4.086108 3.005486 9.192454 3.710164 46 H 5.912826 7.290757 2.881049 9.668650 7.041712 47 H 6.758598 7.907830 3.286158 10.459225 7.855054 48 H 6.055712 6.962569 3.974263 11.167591 7.007879 11 12 13 14 15 11 C 0.000000 12 C 2.513449 0.000000 13 C 3.496763 1.546209 0.000000 14 C 4.705774 2.505962 1.567202 0.000000 15 C 5.894449 3.886092 2.563069 1.527913 0.000000 16 C 5.386738 2.903251 2.516103 1.510418 2.493748 17 C 6.951936 4.577453 4.739540 3.904478 4.741976 18 C 6.848376 4.396437 4.298246 3.672478 4.321752 19 C 11.018361 9.035857 8.980771 8.928220 9.243954 20 C 7.821731 5.470859 5.359556 4.944802 5.427071 21 C 8.779230 6.509949 6.598366 6.147704 6.708513 22 C 9.761040 7.591380 7.666857 7.350321 7.835573 23 C 9.890905 7.783944 7.701013 7.550429 7.891040 24 C 9.099881 6.978444 6.699406 6.625697 6.839519 25 C 8.036441 5.783147 5.447328 5.262916 5.518556 26 C 3.379000 2.534132 1.522062 2.547067 3.003177 27 C 4.087502 3.609978 2.530715 3.629525 3.675263 28 C 4.670376 4.748973 3.795274 4.763822 4.649953 29 C 4.721779 5.124452 4.349967 5.129533 5.085589 30 C 4.100314 4.424862 3.846991 4.434226 4.631434 31 C 3.378833 3.127695 2.558376 3.143265 3.618547 32 H 3.002419 4.340294 5.217955 6.669852 7.758078 33 H 0.929387 2.755728 3.634996 4.638540 5.801384 34 H 4.795778 2.693936 1.843499 2.424603 2.948944 35 H 4.575216 2.622945 2.055996 0.947799 2.058467 36 H 7.661887 5.386790 5.682052 4.856603 5.694163 37 H 8.864771 6.611247 6.825596 6.260153 6.920707 38 H 10.446213 8.327154 8.500108 8.160001 8.695219 39 H 9.394388 7.373167 6.987942 7.034512 7.132267 40 H 7.613832 5.384360 4.843997 4.737877 4.853724 41 H 4.556715 3.844265 2.715554 3.852735 3.814113 42 H 5.504855 6.107077 5.358194 6.091941 5.957904 43 H 4.453354 4.955101 4.533239 4.965219 5.203190 44 H 2.580762 0.956385 2.080463 2.575310 4.033121 45 H 3.174789 0.977176 2.084329 2.781160 4.186953 46 H 6.248682 4.192169 2.780991 2.116040 1.008702 47 H 6.714532 4.619185 3.452414 2.118368 1.022251 48 H 5.827426 4.155821 2.759626 2.077930 0.965511 16 17 18 19 20 16 C 0.000000 17 C 2.417798 0.000000 18 C 2.222704 1.368520 0.000000 19 C 7.728792 6.579474 5.689400 0.000000 20 C 3.595252 2.525960 1.468440 4.228662 0.000000 21 C 4.707016 2.977954 2.488390 3.715960 1.400366 22 C 5.965926 4.361413 3.762515 2.449950 2.423325 23 C 6.314840 5.174274 4.255417 1.442226 2.790616 24 C 5.552658 4.941586 3.763602 2.462412 2.419552 25 C 4.172499 3.773805 2.491025 3.728312 1.398632 26 C 3.867637 6.187835 5.776521 10.333977 6.823103 27 C 4.867711 7.179136 6.554904 10.547953 7.405016 28 C 6.114842 8.470539 7.899082 11.879006 8.774102 29 C 6.581899 8.947259 8.563035 12.938595 9.586839 30 C 5.887318 8.181602 7.990721 12.771657 9.152686 31 C 4.549674 6.815428 6.646018 11.535889 7.834901 32 H 7.001571 8.174983 7.756431 10.393010 8.247771 33 H 5.444907 7.082032 7.103726 11.613374 8.198683 34 H 2.488747 4.277481 3.354810 7.305238 4.025841 35 H 2.010558 4.167973 4.227258 9.680665 5.599023 36 H 3.390675 0.991092 2.125684 6.539234 2.864608 37 H 4.762738 2.653860 2.646768 4.492300 2.053495 38 H 6.735114 4.918098 4.521293 2.633243 3.286523 39 H 6.108899 5.770154 4.521103 2.648081 3.278271 40 H 3.866283 4.049483 2.684247 4.486019 2.069261 41 H 4.883364 7.089931 6.296596 9.843092 6.973955 42 H 7.560939 9.933400 9.556784 13.890966 10.576967 43 H 6.395845 8.616879 8.552186 13.507285 9.781221 44 H 3.011383 4.585845 4.677417 9.643150 5.893554 45 H 2.646594 3.904290 3.691763 8.182381 4.680861 46 H 2.748415 4.859527 4.166119 8.607022 5.050140 47 H 2.673694 4.592869 4.323605 9.347474 5.454114 48 H 3.334284 5.649203 5.254726 10.093801 6.351076 21 22 23 24 25 21 C 0.000000 22 C 1.385985 0.000000 23 C 2.402831 1.396347 0.000000 24 C 2.783627 2.423195 1.397162 0.000000 25 C 2.412001 2.790882 2.408736 1.388233 0.000000 26 C 8.094423 9.138528 9.091185 8.007913 6.795949 27 C 8.737493 9.648996 9.402680 8.205139 7.116655 28 C 10.111968 11.025458 10.755122 9.532948 8.465557 29 C 10.890395 11.901613 11.753039 10.581954 9.434758 30 C 10.389891 11.499722 11.512703 10.436613 9.202339 31 C 9.044214 10.176352 10.250720 9.229112 7.965822 32 H 9.080398 9.703287 9.571558 8.843639 8.154379 33 H 9.161597 10.225042 10.427122 9.637095 8.498971 34 H 5.357841 6.250400 6.077920 4.970281 3.793843 35 H 6.702957 7.968634 8.284154 7.438477 6.064498 36 H 2.829506 4.168374 5.200344 5.231557 4.237570 37 H 0.968258 2.049857 3.279938 3.751851 3.283474 38 H 2.039806 0.961532 2.062653 3.295952 3.752174 39 H 3.739237 3.289120 2.056759 0.955629 2.036681 40 H 3.292050 3.754007 3.269259 2.030277 0.963432 41 H 8.323888 9.130071 8.762946 7.517361 6.521693 42 H 11.888234 12.892796 12.720011 11.528496 10.397551 43 H 10.977353 12.134174 12.221719 11.186772 9.922242 44 H 6.850592 8.019723 8.349114 7.621809 6.378644 45 H 5.643832 6.701075 6.939623 6.224681 5.067784 46 H 6.395950 7.406750 7.306733 6.163827 4.911697 47 H 6.647409 7.813316 7.968308 7.000810 5.676024 48 H 7.649189 8.759945 8.765237 7.664625 6.371690 26 27 28 29 30 26 C 0.000000 27 C 1.397378 0.000000 28 C 2.396655 1.382654 0.000000 29 C 2.827953 2.432372 1.374976 0.000000 30 C 2.443181 2.787551 2.363774 1.389302 0.000000 31 C 1.387932 2.372903 2.696919 2.389688 1.383502 32 H 5.342996 5.434067 6.056082 6.578351 6.482976 33 H 3.346254 4.213737 4.661302 4.457966 3.623633 34 H 3.039699 3.400577 4.778513 5.684578 5.476664 35 H 2.727023 3.991641 4.966130 5.077854 4.161416 36 H 7.130533 8.146109 9.435602 9.884789 9.074866 37 H 8.336392 9.108638 10.472368 11.151080 10.538425 38 H 9.989874 10.543856 11.923762 12.773926 12.328892 39 H 8.192487 8.227558 9.508887 10.636544 10.615667 40 H 6.095942 6.308947 7.633829 8.645617 8.498006 41 H 2.098462 1.004745 2.076049 3.327242 3.791664 42 H 3.836248 3.351174 2.101734 1.009137 2.080688 43 H 3.240562 3.708636 3.228436 2.060063 0.924177 44 H 2.851142 4.113959 5.117557 5.252694 4.327866 45 H 3.355679 4.321474 5.552212 6.037184 5.383570 46 H 3.308635 3.665134 4.721150 5.399568 5.172139 47 H 3.958579 4.675569 5.579898 5.912053 5.374446 48 H 2.670310 3.218478 3.975642 4.303972 3.917605 31 32 33 34 35 31 C 0.000000 32 H 5.883676 0.000000 33 H 2.975979 3.894674 0.000000 34 H 4.300497 5.605763 5.176048 0.000000 35 H 2.882707 6.880703 4.333127 3.295037 0.000000 36 H 7.706714 8.805347 7.788410 5.219436 5.043506 37 H 9.170265 9.352249 9.182401 5.800342 6.694835 38 H 10.989267 10.340566 10.906494 7.146265 8.727342 39 H 9.475749 8.958568 9.970521 5.180543 7.898277 40 H 7.317133 7.800921 8.067944 3.101836 5.607331 41 H 3.295976 5.399914 4.848067 2.987937 4.411521 42 H 3.301380 7.272675 5.200248 6.664664 6.003351 43 H 1.975310 7.014347 3.819247 6.246199 4.536690 44 H 3.028698 4.881076 2.524237 3.459259 2.342664 45 H 4.068944 4.466231 3.536488 2.542959 3.037498 46 H 4.203681 7.757336 6.290334 2.549983 2.879433 47 H 4.400482 8.663278 6.561045 3.720245 2.430950 48 H 3.108073 7.814069 5.658790 3.472636 2.374078 36 37 38 39 40 36 H 0.000000 37 H 2.206408 0.000000 38 H 4.548948 2.345228 0.000000 39 H 6.128877 4.707444 4.094612 0.000000 40 H 4.687572 4.094919 4.715380 2.315527 0.000000 41 H 8.058917 8.788119 10.044521 7.456510 5.674541 42 H 10.869252 12.152560 13.770520 11.551325 9.589723 43 H 9.470487 11.059968 12.938127 11.408939 9.252441 44 H 5.334267 6.824090 8.707452 8.087871 6.039104 45 H 4.666378 5.744582 7.410751 6.679994 4.787445 46 H 5.824161 6.741038 8.308255 6.362406 4.152930 47 H 5.475665 6.783942 8.634882 7.358619 5.103668 48 H 6.599573 7.868937 9.629470 7.892768 5.650128 41 42 43 44 45 41 H 0.000000 42 H 4.167631 0.000000 43 H 4.713194 2.414788 0.000000 44 H 4.517258 6.201486 4.697556 0.000000 45 H 4.372939 7.028898 5.922376 1.563462 0.000000 46 H 3.537437 6.268480 5.848010 4.539569 4.372617 47 H 4.821196 6.735580 5.840616 4.640992 4.828108 48 H 3.521591 5.119594 4.487348 4.267292 4.642281 46 47 48 46 H 0.000000 47 H 1.615667 0.000000 48 H 1.581653 1.645454 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2336410 0.0680030 0.0654756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9835846293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3123.9440055473 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.006521 -0.000990 -0.001259 Rot= 1.000000 -0.000022 -0.000079 0.000207 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.32026998 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003488587 0.002105144 -0.002889440 2 9 0.002260228 -0.000298843 0.001844710 3 9 -0.010906600 0.003790588 0.006366050 4 8 0.050543246 0.158486187 -0.210821405 5 7 0.009303254 -0.003685084 0.010712968 6 7 -0.009490771 0.000126170 -0.003923483 7 7 -0.006391388 -0.005152530 -0.000794238 8 7 -0.008077516 0.002472033 0.006153164 9 7 0.015398358 -0.009244048 0.014565813 10 6 -0.123375192 -0.040537757 -0.034523689 11 6 0.144812176 -0.032322716 0.075882046 12 6 0.099446924 -0.020263123 -0.090119637 13 6 0.007162277 -0.005835900 -0.000212432 14 6 0.106896769 -0.088641697 0.032257539 15 6 -0.004938230 0.028870163 0.089745429 16 6 0.009986945 -0.004069709 -0.004518096 17 6 0.036066851 -0.004065158 -0.067038873 18 6 0.002097484 0.000592958 -0.007411427 19 6 -0.021234028 0.010926690 -0.020983637 20 6 0.001363098 -0.000572729 -0.000313326 21 6 0.092806292 -0.047021250 -0.043595481 22 6 0.017207880 0.005694184 -0.119573520 23 6 0.006588672 -0.002665426 0.005485571 24 6 -0.107354281 0.055818976 0.048963443 25 6 -0.020502810 -0.003855843 0.115773750 26 6 0.004057702 -0.002666185 0.001582702 27 6 -0.049875088 0.040129366 -0.025855708 28 6 0.016534484 -0.008026524 -0.006731890 29 6 -0.015090888 -0.009228680 0.057617123 30 6 0.120635330 -0.105425669 0.072717168 31 6 0.001928930 -0.001008843 -0.000152789 32 1 0.125057283 0.037887895 0.034166472 33 1 -0.142616815 0.038242373 -0.079163272 34 1 -0.058068685 -0.152907619 0.209568429 35 1 -0.107356103 0.090631881 -0.030624343 36 1 -0.033986645 0.001289622 0.071674545 37 1 -0.090018925 0.046861486 0.043460120 38 1 -0.019984280 -0.003430183 0.117600050 39 1 0.105218930 -0.054380167 -0.047472245 40 1 0.019842673 0.004893998 -0.115084769 41 1 0.044432737 -0.038273708 0.027977542 42 1 0.009539669 0.014095985 -0.059054478 43 1 -0.123936644 0.105443203 -0.069017708 44 1 -0.117703235 0.057549687 -0.009397674 45 1 0.019477357 -0.033307208 0.095512262 46 1 0.055135251 -0.039139239 0.015221805 47 1 -0.048259330 -0.023581241 0.008205944 48 1 -0.001144763 0.033698490 -0.113781084 ------------------------------------------------------------------- Cartesian Forces: Max 0.210821405 RMS 0.062433428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.265823792 RMS 0.033471103 Search for a local minimum. Step number 2 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.03D-01 DEPred=-2.15D-01 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0062D-01 Trust test= 9.46D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04263181 RMS(Int)= 0.00197379 Iteration 2 RMS(Cart)= 0.00196949 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26709 0.00204 0.00272 0.00000 0.00272 3.26981 R2 3.21791 0.00456 0.00564 0.00000 0.00564 3.22355 R3 2.57085 -0.00093 -0.00133 0.00000 -0.00133 2.56953 R4 2.56841 -0.01316 -0.01410 0.00000 -0.01410 2.55431 R5 2.67481 -0.00942 -0.01183 0.00000 -0.01183 2.66298 R6 1.53802 0.26582 0.23127 0.00000 0.23127 1.76930 R7 2.56853 -0.00955 -0.01062 0.00000 -0.01062 2.55791 R8 2.53642 0.00278 0.00268 0.00000 0.00268 2.53910 R9 2.74433 -0.00615 -0.00731 0.00000 -0.00731 2.73702 R10 2.49553 -0.00157 -0.00178 0.00000 -0.00178 2.49375 R11 2.56211 0.00069 0.00101 0.00000 0.00101 2.56312 R12 2.50071 -0.00778 -0.00803 0.00000 -0.00803 2.49268 R13 2.46817 -0.00798 -0.00915 0.00000 -0.00915 2.45902 R14 2.62120 -0.00834 -0.01020 0.00000 -0.01020 2.61100 R15 2.17192 0.02307 0.01721 0.00000 0.01721 2.18912 R16 1.79475 0.13505 0.15919 0.00000 0.15919 1.95394 R17 1.75629 0.16752 0.19052 0.00000 0.19052 1.94681 R18 2.92191 -0.00214 -0.00387 0.00000 -0.00387 2.91804 R19 1.80731 0.13128 0.15469 0.00000 0.15469 1.96200 R20 1.84659 0.10289 0.12446 0.00000 0.12446 1.97106 R21 2.96158 -0.00412 -0.00721 0.00000 -0.00721 2.95437 R22 2.87628 -0.00742 -0.01160 0.00000 -0.01160 2.86468 R23 2.88734 0.00043 0.00065 0.00000 0.00065 2.88799 R24 2.85428 -0.00549 -0.00744 0.00000 -0.00744 2.84684 R25 1.79108 0.14375 0.16687 0.00000 0.16687 1.95795 R26 1.90617 0.06895 0.08622 0.00000 0.08622 1.99239 R27 1.93177 0.05394 0.06814 0.00000 0.06814 1.99991 R28 1.82455 0.11849 0.14137 0.00000 0.14137 1.96592 R29 2.58613 -0.00059 -0.00057 0.00000 -0.00056 2.58556 R30 1.87289 0.07932 0.09861 0.00000 0.09861 1.97150 R31 2.77495 -0.00274 -0.00458 0.00000 -0.00458 2.77037 R32 2.72541 -0.00863 -0.01060 0.00000 -0.01060 2.71481 R33 2.64631 -0.00117 -0.00157 0.00000 -0.00157 2.64474 R34 2.64303 -0.00308 -0.00412 0.00000 -0.00412 2.63891 R35 2.61913 -0.00277 -0.00308 0.00000 -0.00308 2.61606 R36 1.82974 0.11036 0.13290 0.00000 0.13290 1.96264 R37 2.63871 0.00023 -0.00008 0.00000 -0.00008 2.63864 R38 1.81703 0.11931 0.14246 0.00000 0.14246 1.95950 R39 2.64025 -0.00203 -0.00269 0.00000 -0.00269 2.63757 R40 2.62338 -0.00204 -0.00233 0.00000 -0.00233 2.62105 R41 1.80588 0.12759 0.15109 0.00000 0.15109 1.95697 R42 1.82062 0.11679 0.13998 0.00000 0.13998 1.96060 R43 2.64066 -0.00581 -0.00728 0.00000 -0.00728 2.63338 R44 2.62281 -0.00232 -0.00414 0.00000 -0.00413 2.61868 R45 2.61284 -0.00021 -0.00041 0.00000 -0.00041 2.61243 R46 1.89869 0.06493 0.08154 0.00000 0.08154 1.98023 R47 2.59833 0.00569 0.00679 0.00000 0.00678 2.60511 R48 2.62540 0.00065 0.00105 0.00000 0.00105 2.62645 R49 1.90699 0.06122 0.07711 0.00000 0.07711 1.98410 R50 2.61444 -0.00170 -0.00195 0.00000 -0.00195 2.61249 R51 1.74644 0.17659 0.19833 0.00000 0.19833 1.94478 A1 1.56351 -0.00158 -0.00159 0.00000 -0.00160 1.56190 A2 1.89437 0.00334 0.00812 0.00000 0.00812 1.90249 A3 1.91307 0.00267 0.00468 0.00000 0.00468 1.91775 A4 2.12223 -0.00121 -0.00264 0.00000 -0.00264 2.11959 A5 2.23622 -0.00122 -0.00162 0.00000 -0.00162 2.23460 A6 1.78015 -0.00051 -0.00109 0.00000 -0.00110 1.77905 A7 1.78285 0.00104 0.00241 0.00000 0.00241 1.78526 A8 1.94088 0.00405 0.00393 0.00000 0.00393 1.94481 A9 2.01785 -0.00097 -0.00162 0.00000 -0.00163 2.01623 A10 2.10548 0.00221 0.00343 0.00000 0.00344 2.10891 A11 2.15985 -0.00124 -0.00181 0.00000 -0.00181 2.15804 A12 1.93077 -0.00224 -0.00438 0.00000 -0.00437 1.92640 A13 2.12675 0.00310 0.00593 0.00000 0.00592 2.13267 A14 2.22566 -0.00086 -0.00155 0.00000 -0.00155 2.22411 A15 2.00728 -0.00640 -0.00958 0.00000 -0.00959 1.99769 A16 1.85592 0.00388 0.00628 0.00000 0.00625 1.86217 A17 1.88124 0.00143 0.00181 0.00000 0.00178 1.88302 A18 1.92395 -0.00076 -0.00222 0.00000 -0.00221 1.92174 A19 1.90766 0.00068 0.00055 0.00000 0.00055 1.90821 A20 1.88343 0.00170 0.00413 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-3.00487 D10 0.01366 0.00045 0.00072 0.00000 0.00072 0.01438 D11 -3.12809 -0.00044 -0.00068 0.00000 -0.00069 -3.12878 D12 2.99159 0.00210 0.00349 0.00000 0.00350 2.99509 D13 -0.15016 0.00121 0.00208 0.00000 0.00209 -0.14807 D14 -1.56941 0.00098 0.00165 0.00000 0.00163 -1.56777 D15 2.57915 0.00319 0.00599 0.00000 0.00602 2.58516 D16 0.56317 -0.00137 -0.00272 0.00000 -0.00274 0.56043 D17 1.75336 -0.00116 -0.00203 0.00000 -0.00204 1.75133 D18 -0.38127 0.00105 0.00232 0.00000 0.00234 -0.37892 D19 -2.39725 -0.00351 -0.00640 0.00000 -0.00641 -2.40366 D20 0.00476 0.00056 0.00097 0.00000 0.00097 0.00573 D21 -3.13465 0.00013 0.00021 0.00000 0.00020 -3.13445 D22 0.00300 -0.00029 -0.00055 0.00000 -0.00055 0.00246 D23 -3.14085 0.00015 0.00025 0.00000 0.00025 -3.14060 D24 -0.00987 -0.00007 -0.00008 0.00000 -0.00008 -0.00995 D25 3.13189 0.00088 0.00143 0.00000 0.00143 3.13332 D26 0.00383 -0.00024 -0.00035 0.00000 -0.00034 0.00348 D27 3.12045 0.00011 0.00024 0.00000 0.00024 3.12069 D28 0.00251 0.00013 0.00017 0.00000 0.00017 0.00268 D29 -3.09928 -0.00098 -0.00170 0.00000 -0.00169 -3.10097 D30 1.29526 -0.00098 -0.00154 0.00000 -0.00154 1.29372 D31 -2.88727 0.00063 0.00069 0.00000 0.00069 -2.88659 D32 -0.76369 -0.00188 -0.00354 0.00000 -0.00355 -0.76725 D33 -2.89036 -0.00095 -0.00171 0.00000 -0.00170 -2.89207 D34 -0.78971 0.00066 0.00051 0.00000 0.00053 -0.78918 D35 1.33387 -0.00185 -0.00372 0.00000 -0.00371 1.33015 D36 -0.82301 0.00109 0.00235 0.00000 0.00234 -0.82067 D37 1.27764 0.00270 0.00457 0.00000 0.00457 1.28221 D38 -2.88196 0.00018 0.00034 0.00000 0.00033 -2.88163 D39 -1.06488 0.00058 0.00099 0.00000 0.00099 -1.06389 D40 1.07655 -0.00003 -0.00026 0.00000 -0.00026 1.07630 D41 3.10803 0.00137 0.00225 0.00000 0.00225 3.11028 D42 3.11935 -0.00043 -0.00094 0.00000 -0.00095 3.11840 D43 -1.02241 -0.00105 -0.00219 0.00000 -0.00220 -1.02460 D44 1.00907 0.00036 0.00032 0.00000 0.00031 1.00939 D45 0.99254 0.00174 0.00315 0.00000 0.00315 0.99569 D46 3.13397 0.00113 0.00190 0.00000 0.00191 3.13588 D47 -1.11773 0.00253 0.00441 0.00000 0.00442 -1.11332 D48 -0.00781 0.00122 0.00172 0.00000 0.00172 -0.00608 D49 -3.13148 0.00138 0.00205 0.00000 0.00205 -3.12943 D50 2.09170 0.00023 0.00097 0.00000 0.00096 2.09266 D51 -1.03197 0.00040 0.00130 0.00000 0.00128 -1.03069 D52 -2.10762 0.00137 0.00204 0.00000 0.00205 -2.10556 D53 1.05190 0.00154 0.00237 0.00000 0.00238 1.05428 D54 1.02982 -0.00030 -0.00058 0.00000 -0.00058 1.02923 D55 3.07190 0.00160 0.00238 0.00000 0.00237 3.07427 D56 -1.03629 -0.00191 -0.00370 0.00000 -0.00370 -1.03999 D57 -1.10509 0.00060 0.00170 0.00000 0.00169 -1.10340 D58 0.93699 0.00250 0.00465 0.00000 0.00465 0.94164 D59 3.11199 -0.00101 -0.00142 0.00000 -0.00142 3.11056 D60 3.10723 -0.00058 -0.00088 0.00000 -0.00088 3.10634 D61 -1.13387 0.00132 0.00207 0.00000 0.00207 -1.13180 D62 1.04112 -0.00219 -0.00400 0.00000 -0.00400 1.03712 D63 2.06783 0.00145 0.00257 0.00000 0.00257 2.07040 D64 -1.04684 0.00109 0.00196 0.00000 0.00197 -1.04488 D65 -2.05867 -0.00038 -0.00080 0.00000 -0.00080 -2.05947 D66 1.10984 -0.00075 -0.00141 0.00000 -0.00141 1.10843 D67 0.04134 0.00011 0.00035 0.00000 0.00035 0.04169 D68 -3.07333 -0.00026 -0.00026 0.00000 -0.00026 -3.07359 D69 -0.00766 0.00006 0.00010 0.00000 0.00010 -0.00756 D70 3.09147 0.00099 0.00175 0.00000 0.00176 3.09323 D71 -3.11836 -0.00084 -0.00145 0.00000 -0.00146 -3.11982 D72 -0.01923 0.00010 0.00019 0.00000 0.00020 -0.01903 D73 3.03719 0.00118 0.00216 0.00000 0.00215 3.03934 D74 -0.05882 0.00030 0.00060 0.00000 0.00060 -0.05821 D75 -0.05959 0.00004 0.00015 0.00000 0.00015 -0.05944 D76 3.12759 -0.00085 -0.00140 0.00000 -0.00139 3.12619 D77 -3.03439 -0.00195 -0.00345 0.00000 -0.00346 -3.03785 D78 0.07331 -0.00099 -0.00173 0.00000 -0.00174 0.07158 D79 0.06235 -0.00126 -0.00221 0.00000 -0.00221 0.06014 D80 -3.11314 -0.00030 -0.00049 0.00000 -0.00048 -3.11362 D81 3.03986 0.00202 0.00349 0.00000 0.00349 3.04334 D82 -0.09102 0.00151 0.00264 0.00000 0.00264 -0.08838 D83 -0.05673 0.00106 0.00189 0.00000 0.00189 -0.05484 D84 3.09558 0.00056 0.00104 0.00000 0.00104 3.09662 D85 -0.01280 0.00038 0.00066 0.00000 0.00066 -0.01214 D86 3.08306 0.00153 0.00272 0.00000 0.00273 3.08578 D87 -3.12018 -0.00069 -0.00122 0.00000 -0.00122 -3.12140 D88 -0.02432 0.00046 0.00084 0.00000 0.00084 -0.02348 D89 3.04047 0.00202 0.00355 0.00000 0.00355 3.04401 D90 -0.04313 0.00075 0.00132 0.00000 0.00132 -0.04181 D91 -0.05475 0.00075 0.00130 0.00000 0.00131 -0.05344 D92 -3.13835 -0.00052 -0.00092 0.00000 -0.00092 -3.13927 D93 -3.03447 -0.00228 -0.00396 0.00000 -0.00395 -3.03842 D94 0.08029 -0.00138 -0.00239 0.00000 -0.00239 0.07790 D95 0.04857 -0.00092 -0.00160 0.00000 -0.00160 0.04698 D96 -3.11985 -0.00002 -0.00003 0.00000 -0.00003 -3.11988 D97 0.00198 -0.00004 -0.00008 0.00000 -0.00008 0.00190 D98 3.13317 0.00040 0.00068 0.00000 0.00068 3.13385 D99 -3.11312 -0.00088 -0.00155 0.00000 -0.00156 -3.11467 D100 0.01808 -0.00044 -0.00080 0.00000 -0.00080 0.01728 D101 -3.14143 0.00031 0.00055 0.00000 0.00055 -3.14088 D102 0.03036 -0.00043 -0.00074 0.00000 -0.00073 0.02963 D103 -0.01669 0.00004 0.00008 0.00000 0.00007 -0.01661 D104 -3.12808 -0.00070 -0.00121 0.00000 -0.00121 -3.12929 D105 0.00862 0.00075 0.00117 0.00000 0.00117 0.00979 D106 -3.13892 -0.00015 -0.00031 0.00000 -0.00030 -3.13922 D107 -3.11560 0.00090 0.00146 0.00000 0.00145 -3.11415 D108 0.02005 -0.00000 -0.00002 0.00000 -0.00002 0.02003 D109 -3.13885 -0.00005 -0.00009 0.00000 -0.00008 -3.13894 D110 -0.00314 0.00013 0.00022 0.00000 0.00022 -0.00292 D111 -0.02719 0.00062 0.00110 0.00000 0.00110 -0.02609 D112 3.10853 0.00080 0.00140 0.00000 0.00141 3.10994 D113 -3.12715 -0.00011 -0.00019 0.00000 -0.00019 -3.12734 D114 0.05010 -0.00107 -0.00184 0.00000 -0.00183 0.04827 D115 0.02036 -0.00029 -0.00050 0.00000 -0.00050 0.01986 D116 -3.08557 -0.00125 -0.00215 0.00000 -0.00214 -3.08772 D117 -0.01695 0.00029 0.00050 0.00000 0.00050 -0.01645 D118 3.12318 -0.00007 -0.00010 0.00000 -0.00010 3.12308 D119 3.09026 0.00102 0.00181 0.00000 0.00182 3.09207 D120 -0.05280 0.00067 0.00121 0.00000 0.00122 -0.05158 D121 3.13270 -0.00102 -0.00169 0.00000 -0.00170 3.13100 D122 -0.00303 -0.00012 -0.00021 0.00000 -0.00020 -0.00323 D123 -0.00754 -0.00069 -0.00113 0.00000 -0.00113 -0.00867 D124 3.13991 0.00021 0.00036 0.00000 0.00037 3.14028 Item Value Threshold Converged? Maximum Force 0.265824 0.000002 NO RMS Force 0.033471 0.000001 NO Maximum Displacement 0.233481 0.000006 NO RMS Displacement 0.043399 0.000004 NO Predicted change in Energy=-1.432329D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.664022 8.530141 6.914272 2 9 0 -1.743805 10.872090 2.866870 3 9 0 2.499424 9.118592 0.012241 4 8 0 1.188238 8.353407 4.541728 5 7 0 1.047401 11.409822 4.857990 6 7 0 2.280498 11.379323 5.415431 7 7 0 1.969148 13.298958 4.257207 8 7 0 -0.505121 7.221915 6.506633 9 7 0 3.654784 3.970227 11.963980 10 6 0 2.787462 12.531581 5.019547 11 6 0 0.878736 12.560257 4.184635 12 6 0 0.053362 10.402801 5.167136 13 6 0 0.081125 9.170351 4.237229 14 6 0 -1.253525 8.386197 4.456286 15 6 0 -1.340201 7.157214 3.552042 16 6 0 -1.371372 7.982387 5.902846 17 6 0 -1.987746 7.666251 8.220487 18 6 0 -0.839380 7.030952 7.833601 19 6 0 2.836319 4.381209 11.254629 20 6 0 0.044299 6.242274 8.697489 21 6 0 -0.209144 6.137258 10.069871 22 6 0 0.687444 5.496891 10.908026 23 6 0 1.849388 4.938334 10.371769 24 6 0 2.082609 4.980001 8.996282 25 6 0 1.180898 5.629215 8.166101 26 6 0 0.231508 9.583579 2.786487 27 6 0 1.325355 9.154336 2.037376 28 6 0 1.430543 9.551398 0.717374 29 6 0 0.505876 10.354722 0.084836 30 6 0 -0.576828 10.803419 0.831910 31 6 0 -0.682761 10.410078 2.153002 32 1 0 3.747922 12.807240 5.285344 33 1 0 0.000886 12.786020 3.695009 34 1 0 0.976134 7.814157 5.277137 35 1 0 -2.029926 9.040083 4.248576 36 1 0 -2.425236 7.682903 9.167453 37 1 0 -1.066672 6.570788 10.464024 38 1 0 0.508762 5.471303 11.929115 39 1 0 2.933706 4.550166 8.592168 40 1 0 1.374064 5.656152 7.147093 41 1 0 2.046063 8.519057 2.455803 42 1 0 0.579157 10.606629 -0.931799 43 1 0 -1.316254 11.418857 0.466400 44 1 0 -0.871982 10.870453 5.112422 45 1 0 0.204298 10.095447 6.152369 46 1 0 -0.533833 6.502593 3.733293 47 1 0 -2.217543 6.603126 3.760057 48 1 0 -1.289419 7.432855 2.550187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.765814 0.000000 3 F 8.639761 5.406353 0.000000 4 O 4.527704 4.212576 4.777130 0.000000 5 N 5.127915 3.470525 5.553322 3.075960 0.000000 6 N 5.900223 4.790351 5.861169 3.333551 1.353588 7 N 7.160159 4.648521 5.981337 5.014903 2.186183 8 N 2.557045 5.301508 7.402823 2.829945 4.760978 9 N 9.285455 12.630831 13.064631 8.965820 10.613252 10 C 7.022832 5.283967 6.066677 4.499219 2.076597 11 C 6.020289 3.385873 5.646287 4.233308 1.343635 12 C 3.734102 2.956564 5.848534 2.424685 1.448370 13 C 3.887449 2.846783 4.868405 1.409190 2.516797 14 C 2.837589 2.991034 5.862641 2.443477 3.820724 15 C 3.865490 3.799034 5.578523 2.967046 5.048843 16 C 1.730307 4.207878 7.139555 2.922653 4.323135 17 C 1.705829 6.244848 9.466746 4.908393 5.876464 18 C 2.534177 6.343560 8.756684 4.086141 5.620383 19 C 8.142855 11.552644 12.204408 7.972300 9.670503 20 C 3.968526 7.656933 9.472822 4.799565 6.515482 21 C 4.659412 8.755401 10.834233 6.117545 7.519477 22 C 6.031833 9.973161 11.624032 6.995729 8.467306 23 C 6.725045 10.219785 11.190036 6.788904 8.539619 24 C 6.282418 9.323511 9.900236 5.658871 7.716199 25 C 4.976530 8.007714 8.966588 4.534022 6.661594 26 C 5.150965 2.359785 3.613321 2.347239 2.879578 27 C 6.331576 3.613652 2.341129 2.632882 3.622200 28 C 7.497331 4.054756 1.351680 4.014920 4.554694 29 C 7.747164 3.615031 2.346810 4.933029 4.918281 30 C 6.820505 2.346830 3.601920 4.783385 4.383510 31 C 5.489012 1.359735 4.046861 3.665590 3.363021 32 H 7.877817 6.304989 6.555188 5.190528 3.070541 33 H 5.964720 2.718987 5.766758 4.666348 2.083660 34 H 4.055068 4.749570 5.633923 0.936271 3.620714 35 H 2.787123 2.312407 6.202234 3.303641 3.931538 36 H 2.419020 7.094548 10.494350 5.907969 6.672376 37 H 4.357904 8.756509 11.333495 6.583003 7.701504 38 H 6.676204 10.787347 12.620513 7.958750 9.249700 39 H 7.070367 9.727532 9.730070 5.823861 8.034744 40 H 4.961870 7.432861 8.010059 3.754682 6.200921 41 H 6.485597 4.479826 2.556555 2.261501 3.889004 42 H 8.740185 4.460550 2.606317 5.950420 5.863960 43 H 7.192788 2.498801 4.478490 5.681352 4.987284 44 H 3.454726 2.408855 6.359814 3.302381 2.009897 45 H 3.355284 3.897792 6.627444 2.568464 2.028256 46 H 4.332122 4.615976 5.467205 2.654168 5.276944 47 H 3.723144 4.387056 6.528665 3.908176 5.913513 48 H 4.705189 3.483546 4.861914 3.309446 5.157804 6 7 8 9 10 6 N 0.000000 7 N 2.263498 0.000000 8 N 5.121957 6.936309 0.000000 9 N 9.983329 12.217240 7.593479 0.000000 10 C 1.319634 1.356343 6.422233 11.057766 0.000000 11 C 2.207804 1.319070 5.983697 11.916932 2.083539 12 C 2.444459 3.589698 3.496311 10.027230 3.468254 13 C 3.332411 4.539871 3.047996 9.975721 4.385676 14 C 4.729490 5.878816 2.473779 9.997887 5.816446 15 C 5.865823 7.012137 3.071018 10.289191 6.933613 16 C 5.011278 6.491004 1.301256 8.837252 6.226659 17 C 6.314519 7.943047 2.309309 7.714433 7.531272 18 C 5.872777 7.743793 1.381681 6.828292 7.164482 19 C 9.131198 11.368472 6.463614 1.158434 10.261930 20 C 6.493208 8.556748 2.461993 5.372873 7.785087 21 C 7.439178 9.477446 3.736409 4.818051 8.681750 22 C 8.204233 10.331913 4.875468 3.500121 9.411224 23 C 8.138641 10.358680 5.069293 2.594575 9.337219 24 C 7.335734 9.574799 4.233306 3.506936 8.563738 25 C 6.468311 8.644406 2.851874 4.826618 7.754000 26 C 3.786080 4.357344 4.467613 11.289594 4.495572 27 C 4.156215 4.745525 5.201841 11.438474 4.736759 28 C 5.112287 5.183119 6.533667 12.750799 5.406609 29 C 5.710897 5.312097 7.216375 13.848880 5.856255 30 C 5.431817 4.943922 6.710796 13.730332 5.642809 31 C 4.512625 4.450385 5.399078 12.511645 4.975972 32 H 2.051634 2.112555 7.125713 11.077259 1.033982 33 H 3.183596 2.110268 6.254642 12.627156 3.095827 34 H 3.798802 5.666514 2.014082 8.164853 5.059777 35 H 5.041166 5.842148 3.275605 10.841901 5.999348 36 H 7.062940 8.658014 3.313505 7.653180 8.239358 37 H 7.733941 9.644120 4.049722 5.595081 8.945822 38 H 8.970609 11.057264 5.787566 3.485957 10.138152 39 H 7.560141 9.811403 4.828378 3.496484 8.745742 40 H 6.047724 8.192561 2.528465 5.589850 7.334553 41 H 4.122557 5.108662 4.959873 10.662330 4.819004 42 H 6.616567 6.008868 8.243920 14.825736 6.633293 43 H 6.118095 5.357131 7.399775 14.573525 6.229749 44 H 3.207630 3.834195 3.923040 10.726070 4.019888 45 H 2.549907 4.119323 2.980933 9.121349 3.727033 46 H 5.876440 7.261542 2.865251 9.576095 7.002439 47 H 6.766439 7.912630 3.295295 10.426924 7.860214 48 H 6.043884 6.924113 4.038945 11.182774 6.979663 11 12 13 14 15 11 C 0.000000 12 C 2.510212 0.000000 13 C 3.482875 1.544161 0.000000 14 C 4.695009 2.505983 1.563385 0.000000 15 C 5.875094 3.883862 2.557805 1.528257 0.000000 16 C 5.382577 2.903368 2.509041 1.506481 2.491617 17 C 6.961043 4.580151 4.733803 3.902129 4.740549 18 C 6.843982 4.390489 4.284653 3.662576 4.312599 19 C 10.986982 9.003443 8.931455 8.887307 9.191266 20 C 7.808908 5.456506 5.335626 4.926312 5.406438 21 C 8.779203 6.503889 6.580549 6.136839 6.693407 22 C 9.753550 7.578116 7.639468 7.330785 7.808875 23 C 9.864913 7.757210 7.659589 7.517231 7.848922 24 C 9.058783 6.941684 6.649328 6.583580 6.789377 25 C 7.998920 5.749109 5.402331 5.223992 5.475423 26 C 3.351765 2.523956 1.515924 2.535208 2.990584 27 C 4.050985 3.601670 2.527393 3.618257 3.658948 28 C 4.623810 4.735177 3.788866 4.747776 4.630819 29 C 4.670307 5.102633 4.338838 5.106874 5.064936 30 C 4.055355 4.399070 3.833537 4.408739 4.612664 31 C 3.345007 3.102731 2.542528 3.118812 3.601481 32 H 3.082984 4.409656 5.269811 6.726621 7.798469 33 H 1.030206 2.801722 3.656981 4.638052 5.788127 34 H 4.871192 2.750397 1.929174 2.443851 2.961915 35 H 4.566840 2.653459 2.115097 1.036103 2.122751 36 H 7.715782 5.435424 5.727256 4.905366 5.743386 37 H 8.893204 6.632934 6.844570 6.278816 6.942204 38 H 10.505576 8.381612 8.545815 8.212517 8.742786 39 H 9.370742 7.367535 6.960519 7.025209 7.103932 40 H 7.529155 5.309911 4.742214 4.647344 4.748138 41 H 4.547835 3.856252 2.731051 3.860941 3.810925 42 H 5.484916 6.124951 5.387929 6.109051 5.973879 43 H 4.466099 5.000513 4.607341 5.012001 5.261498 44 H 2.604081 1.038246 2.136522 2.597617 4.054893 45 H 3.225234 1.043039 2.130431 2.814867 4.216679 46 H 6.236534 4.196705 2.783713 2.142112 1.054330 47 H 6.727155 4.644827 3.478823 2.143224 1.058306 48 H 5.801945 4.179960 2.782695 2.131517 1.040322 16 17 18 19 20 16 C 0.000000 17 C 2.418950 0.000000 18 C 2.217219 1.368222 0.000000 19 C 7.701606 6.577927 5.677617 0.000000 20 C 3.583594 2.526746 1.466016 4.218757 0.000000 21 C 4.703124 2.986882 2.489335 3.709745 1.399534 22 C 5.955523 4.368711 3.759870 2.445924 2.419857 23 C 6.293713 5.176209 4.248625 1.436615 2.786005 24 C 5.523917 4.938177 3.754497 2.454946 2.416055 25 C 4.144131 3.767330 2.481319 3.719805 1.396449 26 C 3.852887 6.174917 5.756394 10.274197 6.792592 27 C 4.856713 7.170906 6.541488 10.489209 7.380942 28 C 6.099315 8.457848 7.883267 11.821202 8.749526 29 C 6.557536 8.923836 8.538180 12.879367 9.555264 30 C 5.856954 8.150066 7.957645 12.709344 9.113570 31 C 4.519867 6.785717 6.611523 11.470432 7.792914 32 H 7.061706 8.242737 7.804003 10.366359 8.273955 33 H 5.461916 7.116646 7.138263 11.654544 8.236947 34 H 2.435282 4.179685 3.231874 7.139736 3.877878 35 H 2.070996 4.203007 4.278600 9.719580 5.650041 36 H 3.443542 1.043274 2.172359 6.552973 2.897392 37 H 4.784328 2.661179 2.680025 4.544519 2.112540 38 H 6.793848 4.980389 4.585109 2.657209 3.354629 39 H 6.127503 5.836850 4.578853 2.669594 3.350074 40 H 3.807484 4.061334 2.694568 4.542634 2.124980 41 H 4.883542 7.087346 6.281795 9.755288 6.938980 42 H 7.576515 9.949832 9.572354 13.869379 10.585691 43 H 6.431742 8.640533 8.588176 13.533596 9.818296 44 H 3.035636 4.601294 4.706129 9.674115 5.925564 45 H 2.647644 3.870809 3.647867 8.100192 4.620625 46 H 2.756487 4.858279 4.145485 8.510505 5.004522 47 H 2.685127 4.591130 4.321589 9.308440 5.442828 48 H 3.398385 5.717904 5.317756 10.104532 6.402000 21 22 23 24 25 21 C 0.000000 22 C 1.384357 0.000000 23 C 2.401274 1.396307 0.000000 24 C 2.782799 2.422483 1.395740 0.000000 25 C 2.411362 2.789115 2.406069 1.386998 0.000000 26 C 8.069634 9.103203 9.040594 7.948652 6.743781 27 C 8.716560 9.616251 9.354752 8.150147 7.071677 28 C 10.090299 10.992754 10.708087 9.479620 8.421958 29 C 10.862743 11.864778 11.703131 10.525569 9.385783 30 C 10.356069 11.457999 11.458388 10.375056 9.146165 31 C 9.008780 10.132489 10.193130 9.163160 7.904887 32 H 9.112559 9.717114 9.560117 8.820999 8.149382 33 H 9.213524 10.277665 10.468155 9.662868 8.520737 34 H 5.214132 6.095899 5.915083 4.805078 3.627949 35 H 6.754933 8.017892 8.328680 7.479167 6.106588 36 H 2.848586 4.182945 5.220675 5.258864 4.269021 37 H 1.038585 2.104119 3.343176 3.821366 3.349415 38 H 2.101351 1.036921 2.122890 3.364503 3.825831 39 H 3.818374 3.362318 2.119764 1.035583 2.101956 40 H 3.358666 3.826412 3.337623 2.092539 1.037504 41 H 8.290535 9.078514 8.690384 7.436675 6.458112 42 H 11.900985 12.895837 12.708804 11.510262 10.387903 43 H 11.015790 12.170129 12.252950 11.214724 9.951940 44 H 6.886130 8.055806 8.381922 7.649275 6.403893 45 H 5.584355 6.632980 6.863343 6.146844 4.995607 46 H 6.355400 7.347091 7.224680 6.071500 4.832481 47 H 6.638106 7.794625 7.938904 6.967346 5.648994 48 H 7.706569 8.803944 8.789305 7.677188 6.394847 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.391641 1.382436 0.000000 29 C 2.822916 2.434109 1.378565 0.000000 30 C 2.441677 2.791222 2.368589 1.389856 0.000000 31 C 1.385746 2.371241 2.695257 2.386049 1.382469 32 H 5.385298 5.455440 6.069358 6.600833 6.523176 33 H 3.336799 4.206078 4.623096 4.381733 3.530126 34 H 3.144624 3.523363 4.900606 5.799621 5.577403 35 H 2.747213 4.019996 4.970481 5.049287 4.110286 36 H 7.168514 8.189630 9.474289 9.910801 9.090407 37 H 8.349057 9.132628 10.493679 11.158790 10.532460 38 H 10.028726 10.586693 11.966621 12.811508 12.359528 39 H 8.145125 8.170097 9.449032 10.581206 10.566391 40 H 5.978713 6.192647 7.517807 8.526769 8.377462 41 H 2.129594 1.047894 2.113464 3.370953 3.838606 42 H 3.872098 3.388505 2.134980 1.049940 2.117947 43 H 3.338654 3.817606 3.330958 2.144326 1.029131 44 H 2.878143 4.150813 5.134002 5.238425 4.291199 45 H 3.404689 4.367565 5.598110 6.080553 5.423897 46 H 3.312804 3.655743 4.716965 5.406582 5.188158 47 H 3.978542 4.693445 5.590953 5.915972 5.376658 48 H 2.644744 3.172304 3.904564 4.223547 3.849800 31 32 33 34 35 31 C 0.000000 32 H 5.932023 0.000000 33 H 2.913805 4.070614 0.000000 34 H 4.387592 5.710845 5.307887 0.000000 35 H 2.843092 6.974947 4.296822 3.405471 0.000000 36 H 7.725039 8.912771 7.866099 5.169246 5.117964 37 H 9.163003 9.428275 9.251397 5.711639 6.757001 38 H 11.017424 10.413829 11.025586 7.067971 8.841483 39 H 9.427633 8.931815 10.020624 5.047292 7.978959 40 H 7.195227 7.761403 8.039746 2.883066 5.607097 41 H 3.333786 5.412129 4.891355 3.098638 4.483212 42 H 3.338722 7.316873 5.146989 6.819559 6.008134 43 H 2.064842 7.127110 3.745384 6.433669 4.524682 44 H 3.000986 5.012440 2.537785 3.575417 2.331806 45 H 4.108625 4.545639 3.649545 2.562429 3.119291 46 H 4.217576 7.777588 6.306255 2.526590 2.990430 47 H 4.408068 8.740956 6.569158 3.737340 2.492511 48 H 3.064253 7.857474 5.624222 3.565723 2.452765 36 37 38 39 40 36 H 0.000000 37 H 2.182566 0.000000 38 H 4.596336 2.416062 0.000000 39 H 6.234040 4.856931 4.226590 0.000000 40 H 4.756496 4.218504 4.863194 2.396650 0.000000 41 H 8.107892 8.810021 10.069546 7.361724 5.536787 42 H 10.934782 12.200883 13.848453 11.529553 9.508291 43 H 9.533914 11.113889 13.042159 11.457276 9.223786 44 H 5.386683 6.867654 8.804805 8.157078 6.031048 45 H 4.671782 5.712176 7.405822 6.644730 4.697357 46 H 5.873724 6.752133 8.325987 6.280483 4.001320 47 H 5.518060 6.802112 8.686040 7.355224 5.026770 48 H 6.718691 7.963767 9.749125 7.915189 5.601996 41 42 43 44 45 41 H 0.000000 42 H 4.240945 0.000000 43 H 4.865361 2.491437 0.000000 44 H 4.593656 6.221577 4.699323 0.000000 45 H 4.420600 7.112472 6.032721 1.685379 0.000000 46 H 3.514823 6.312285 5.954362 4.592880 4.393787 47 H 4.852856 6.772229 5.903538 4.674345 4.876963 48 H 3.509158 5.068397 4.497899 4.307711 4.721895 46 47 48 46 H 0.000000 47 H 1.686921 0.000000 48 H 1.684054 1.735986 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342976 0.0685890 0.0658464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0027754688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3124.9631619582 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.62D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.013233 -0.001988 -0.002469 Rot= 1.000000 -0.000045 -0.000162 0.000416 Ang= -0.05 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.51158540 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002750443 0.001244071 -0.002046322 2 9 0.000880722 0.001247030 0.000343940 3 9 -0.006742963 0.002175182 0.003378672 4 8 0.005772001 0.022370094 -0.031288421 5 7 0.001733913 -0.003378419 0.009408294 6 7 -0.004748472 0.000897366 -0.002432015 7 7 -0.002865152 -0.001832574 -0.001153969 8 7 -0.004647037 0.000517627 0.004794690 9 7 -0.000483575 -0.001190210 0.000420541 10 6 -0.032624886 -0.012500028 -0.009740952 11 6 0.037063883 -0.006436144 0.018071162 12 6 0.029477822 -0.001867216 -0.031592800 13 6 0.004073465 -0.006178103 0.004339325 14 6 0.030088156 -0.025634592 0.011016365 15 6 0.001848910 0.011544213 0.028167002 16 6 0.003732462 -0.000033980 -0.006268653 17 6 0.014036495 -0.002094530 -0.021268127 18 6 0.001398755 -0.000229857 -0.002623707 19 6 -0.003208175 0.001510094 -0.004418223 20 6 -0.000395428 0.000437072 -0.000443945 21 6 0.030206986 -0.014545999 -0.014336880 22 6 0.001642477 0.005082134 -0.036695162 23 6 0.006231247 -0.002551884 0.005533577 24 6 -0.032648367 0.017137112 0.012333302 25 6 -0.002656081 -0.004247277 0.035521413 26 6 0.003519745 -0.001877797 0.001025540 27 6 -0.020665751 0.014866142 -0.010495887 28 6 0.011901065 -0.005263073 -0.005992444 29 6 -0.010989257 -0.001425225 0.022084226 30 6 0.027768719 -0.026279902 0.022501601 31 6 -0.000832651 0.000921900 -0.001220936 32 1 0.032699843 0.010632162 0.008404853 33 1 -0.033154825 0.009623459 -0.018792224 34 1 -0.008680693 -0.017747791 0.028438009 35 1 -0.031025140 0.024899374 -0.010570176 36 1 -0.012123080 0.000318301 0.022906846 37 1 -0.026623080 0.013745550 0.014677264 38 1 -0.004734433 -0.002640595 0.034221918 39 1 0.029975248 -0.015264900 -0.012389693 40 1 0.003899263 0.003595478 -0.033571297 41 1 0.016051509 -0.012981397 0.011007326 42 1 0.006366140 0.005038017 -0.021673284 43 1 -0.028107282 0.024585271 -0.019487450 44 1 -0.035271282 0.016515205 -0.003880928 45 1 0.007374689 -0.011233426 0.031362479 46 1 0.022287558 -0.013241488 0.006873087 47 1 -0.021181224 -0.008480173 0.000839245 48 1 -0.002871791 0.010253724 -0.035287182 ------------------------------------------------------------------- Cartesian Forces: Max 0.037063883 RMS 0.016363103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041817464 RMS 0.008729581 Search for a local minimum. Step number 3 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00399 0.00434 0.00602 Eigenvalues --- 0.00975 0.01167 0.01201 0.01446 0.01451 Eigenvalues --- 0.01493 0.01493 0.01668 0.01761 0.01814 Eigenvalues --- 0.02040 0.02100 0.02131 0.02150 0.02160 Eigenvalues --- 0.02174 0.02176 0.02184 0.02198 0.02213 Eigenvalues --- 0.02215 0.02215 0.02231 0.02255 0.02269 Eigenvalues --- 0.02273 0.02318 0.02338 0.02357 0.02389 Eigenvalues --- 0.02473 0.02531 0.02550 0.03983 0.04005 Eigenvalues --- 0.04643 0.05097 0.05320 0.05467 0.05725 Eigenvalues --- 0.05877 0.06054 0.06979 0.09787 0.13034 Eigenvalues --- 0.15971 0.15982 0.15988 0.15993 0.15993 Eigenvalues --- 0.15994 0.15995 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16732 0.17501 0.17798 0.21993 0.22040 Eigenvalues --- 0.22387 0.22953 0.23130 0.23507 0.23680 Eigenvalues --- 0.23915 0.23995 0.24605 0.24680 0.24961 Eigenvalues --- 0.24974 0.24982 0.24995 0.24995 0.24998 Eigenvalues --- 0.25000 0.25009 0.26090 0.27888 0.29633 Eigenvalues --- 0.29884 0.31111 0.31922 0.34845 0.35783 Eigenvalues --- 0.37702 0.38902 0.41932 0.42452 0.42671 Eigenvalues --- 0.42775 0.43916 0.45720 0.45853 0.45932 Eigenvalues --- 0.46627 0.46647 0.46998 0.47082 0.47714 Eigenvalues --- 0.47735 0.48494 0.48988 0.49717 0.49793 Eigenvalues --- 0.50323 0.50596 0.50893 0.52356 0.52789 Eigenvalues --- 0.54460 0.54564 0.57968 0.58990 0.60874 Eigenvalues --- 0.61642 0.62235 0.62654 0.63316 0.63896 Eigenvalues --- 0.65478 0.66253 0.68058 0.69176 0.75717 Eigenvalues --- 0.78880 1.27614 1.38342 RFO step: Lambda=-1.34654779D-02 EMin= 2.29998289D-03 Quartic linear search produced a step of 0.55403. Iteration 1 RMS(Cart)= 0.09604271 RMS(Int)= 0.00383008 Iteration 2 RMS(Cart)= 0.00651734 RMS(Int)= 0.00018126 Iteration 3 RMS(Cart)= 0.00001552 RMS(Int)= 0.00018093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26981 0.00085 0.00150 0.00195 0.00340 3.27320 R2 3.22355 0.00400 0.00313 0.01223 0.01536 3.23891 R3 2.56953 -0.00008 -0.00074 0.00038 -0.00035 2.56918 R4 2.55431 -0.00779 -0.00781 -0.01242 -0.02024 2.53407 R5 2.66298 -0.00558 -0.00655 -0.01141 -0.01796 2.64502 R6 1.76930 0.03453 0.12813 -0.04611 0.08202 1.85132 R7 2.55791 -0.00490 -0.00589 -0.00710 -0.01289 2.54502 R8 2.53910 0.00196 0.00148 0.00295 0.00458 2.54368 R9 2.73702 -0.00419 -0.00405 -0.01045 -0.01451 2.72252 R10 2.49375 -0.00070 -0.00099 -0.00056 -0.00165 2.49209 R11 2.56312 -0.00051 0.00056 -0.00160 -0.00120 2.56192 R12 2.49268 -0.00434 -0.00445 -0.00563 -0.01007 2.48261 R13 2.45902 -0.00150 -0.00507 0.00130 -0.00380 2.45522 R14 2.61100 -0.00366 -0.00565 -0.00527 -0.01088 2.60012 R15 2.18912 0.00034 0.00953 -0.00729 0.00225 2.19137 R16 1.95394 0.03537 0.08820 0.00114 0.08934 2.04328 R17 1.94681 0.03929 0.10555 -0.00922 0.09634 2.04314 R18 2.91804 0.00014 -0.00214 0.00299 0.00085 2.91889 R19 1.96200 0.03908 0.08571 0.01199 0.09770 2.05970 R20 1.97106 0.03400 0.06896 0.02010 0.08906 2.06012 R21 2.95437 -0.00043 -0.00400 0.00234 -0.00166 2.95271 R22 2.86468 -0.00122 -0.00643 0.00210 -0.00433 2.86035 R23 2.88799 -0.00041 0.00036 -0.00255 -0.00219 2.88579 R24 2.84684 -0.00378 -0.00412 -0.01181 -0.01593 2.83090 R25 1.95795 0.04108 0.09245 0.00821 0.10066 2.05861 R26 1.99239 0.02645 0.04777 0.02770 0.07547 2.06787 R27 1.99991 0.02216 0.03775 0.02813 0.06588 2.06579 R28 1.96592 0.03656 0.07832 0.01494 0.09327 2.05919 R29 2.58556 -0.00021 -0.00031 -0.00029 -0.00055 2.58502 R30 1.97150 0.02588 0.05463 0.01658 0.07122 2.04272 R31 2.77037 0.00065 -0.00254 0.00516 0.00262 2.77299 R32 2.71481 -0.00512 -0.00587 -0.01140 -0.01728 2.69753 R33 2.64474 -0.00038 -0.00087 -0.00029 -0.00120 2.64354 R34 2.63891 -0.00068 -0.00229 0.00025 -0.00210 2.63681 R35 2.61606 -0.00204 -0.00170 -0.00415 -0.00582 2.61024 R36 1.96264 0.03329 0.07363 0.01261 0.08624 2.04888 R37 2.63864 0.00067 -0.00004 0.00187 0.00189 2.64053 R38 1.95950 0.03458 0.07893 0.00949 0.08842 2.04791 R39 2.63757 -0.00073 -0.00149 -0.00079 -0.00225 2.63532 R40 2.62105 -0.00163 -0.00129 -0.00348 -0.00480 2.61625 R41 1.95697 0.03580 0.08371 0.00681 0.09052 2.04749 R42 1.96060 0.03379 0.07755 0.00936 0.08691 2.04751 R43 2.63338 -0.00252 -0.00403 -0.00343 -0.00746 2.62592 R44 2.61868 0.00207 -0.00229 0.00821 0.00592 2.62460 R45 2.61243 0.00025 -0.00023 0.00085 0.00062 2.61305 R46 1.98023 0.02331 0.04518 0.02112 0.06630 2.04653 R47 2.60511 0.00245 0.00376 0.00289 0.00665 2.61176 R48 2.62645 -0.00053 0.00058 -0.00223 -0.00165 2.62480 R49 1.98410 0.02264 0.04272 0.02243 0.06515 2.04925 R50 2.61249 -0.00135 -0.00108 -0.00279 -0.00387 2.60862 R51 1.94478 0.04182 0.10988 -0.00913 0.10075 2.04553 A1 1.56190 -0.00058 -0.00089 0.00031 -0.00058 1.56132 A2 1.90249 -0.00305 0.00450 -0.03155 -0.02705 1.87543 A3 1.91775 -0.00038 0.00259 -0.00389 -0.00171 1.91603 A4 2.11959 0.00002 -0.00146 0.00466 0.00227 2.12185 A5 2.23460 0.00060 -0.00090 0.00904 0.00723 2.24183 A6 1.77905 0.00029 -0.00061 0.00114 0.00073 1.77978 A7 1.78526 -0.00053 0.00134 -0.00435 -0.00303 1.78222 A8 1.94481 0.00400 0.00218 0.01591 0.01818 1.96299 A9 2.01623 0.00009 -0.00090 0.00203 0.00103 2.01725 A10 2.10891 0.00132 0.00190 0.00774 0.00965 2.11856 A11 2.15804 -0.00141 -0.00100 -0.00975 -0.01075 2.14730 A12 1.92640 0.00052 -0.00242 0.00486 0.00257 1.92897 A13 2.13267 0.00076 0.00328 0.00330 0.00633 2.13900 A14 2.22411 -0.00128 -0.00086 -0.00819 -0.00929 2.21482 A15 1.99769 -0.00325 -0.00531 -0.01618 -0.02176 1.97593 A16 1.86217 0.00246 0.00346 0.02314 0.02667 1.88883 A17 1.88302 0.00031 0.00099 -0.01353 -0.01313 1.86989 A18 1.92174 -0.00022 -0.00122 0.00238 0.00135 1.92310 A19 1.90821 -0.00002 0.00030 -0.01381 -0.01397 1.89423 A20 1.88754 0.00098 0.00228 0.02063 0.02297 1.91051 A21 1.92485 -0.00122 -0.00047 -0.00720 -0.00781 1.91704 A22 1.92798 0.00001 -0.00020 0.00409 0.00386 1.93184 A23 1.86177 0.00114 0.00225 -0.00101 0.00118 1.86294 A24 1.87611 0.00291 0.00286 0.02177 0.02461 1.90073 A25 1.93964 -0.00113 -0.00220 -0.00805 -0.01020 1.92944 A26 1.93425 -0.00181 -0.00233 -0.01011 -0.01237 1.92189 A27 1.94858 -0.00087 -0.00151 -0.00915 -0.01070 1.93788 A28 1.91322 0.00013 -0.00045 -0.00154 -0.00212 1.91110 A29 1.87033 0.00073 0.00077 0.01254 0.01326 1.88359 A30 1.92640 -0.00012 0.00052 -0.00688 -0.00642 1.91997 A31 1.92452 -0.00036 -0.00024 -0.00640 -0.00657 1.91796 A32 1.87868 0.00056 0.00102 0.01277 0.01375 1.89243 A33 1.93286 -0.00491 -0.00651 -0.01888 -0.02535 1.90751 A34 1.93024 0.00011 -0.00173 -0.00025 -0.00213 1.92811 A35 1.93260 0.00002 -0.00135 -0.00569 -0.00723 1.92537 A36 1.84957 0.00408 0.00547 0.03970 0.04525 1.89481 A37 1.86788 0.00328 0.00542 0.02526 0.03067 1.89855 A38 1.94816 -0.00244 -0.00089 -0.03795 -0.03920 1.90897 A39 1.99446 -0.00189 -0.00046 -0.00955 -0.01005 1.98441 A40 2.13515 0.00107 0.00037 0.00580 0.00615 2.14130 A41 2.15331 0.00082 0.00010 0.00402 0.00410 2.15741 A42 1.92983 -0.00030 -0.00243 0.00239 -0.00008 1.92975 A43 2.11849 -0.00090 0.00046 -0.00804 -0.00782 2.11067 A44 2.23449 0.00122 0.00199 0.00652 0.00826 2.24275 A45 1.99373 -0.00123 0.00160 -0.00899 -0.00748 1.98626 A46 2.08802 -0.00232 -0.00434 -0.00591 -0.01056 2.07746 A47 2.20072 0.00359 0.00278 0.01627 0.01874 2.21946 A48 2.10488 0.00393 0.00295 0.01728 0.02011 2.12499 A49 2.09735 -0.00277 -0.00445 -0.00844 -0.01300 2.08434 A50 2.08013 -0.00113 0.00153 -0.00760 -0.00633 2.07381 A51 2.10729 0.00030 -0.00107 0.00319 0.00196 2.10925 A52 2.08328 0.00195 0.00268 0.01238 0.01488 2.09817 A53 2.09216 -0.00223 -0.00158 -0.01465 -0.01640 2.07576 A54 2.08457 0.00107 -0.00009 0.00656 0.00632 2.09089 A55 2.08980 0.00144 0.00161 0.01078 0.01208 2.10188 A56 2.10798 -0.00246 -0.00147 -0.01579 -0.01757 2.09041 A57 2.08379 0.00173 0.00068 0.00903 0.00934 2.09314 A58 2.09718 0.00005 -0.00106 0.00227 0.00085 2.09803 A59 2.10086 -0.00172 0.00044 -0.00914 -0.00888 2.09198 A60 2.08886 0.00062 -0.00029 0.00395 0.00355 2.09241 A61 2.10540 -0.00200 -0.00107 -0.01340 -0.01460 2.09081 A62 2.08864 0.00140 0.00138 0.01007 0.01132 2.09996 A63 2.10235 0.00094 -0.00042 0.00594 0.00539 2.10774 A64 2.11050 -0.00389 -0.00302 -0.02526 -0.02828 2.08223 A65 2.07030 0.00295 0.00344 0.01946 0.02290 2.09319 A66 2.10407 0.00057 0.00411 -0.00240 0.00168 2.10575 A67 2.13485 -0.00122 -0.00677 0.00286 -0.00394 2.13091 A68 2.04413 0.00065 0.00266 -0.00051 0.00219 2.04632 A69 2.07664 0.00143 -0.00118 0.00964 0.00843 2.08506 A70 2.10825 -0.00217 -0.00087 -0.01409 -0.01506 2.09319 A71 2.09794 0.00075 0.00207 0.00501 0.00698 2.10492 A72 2.05592 0.00209 0.00066 0.01031 0.01094 2.06686 A73 2.06876 0.00059 0.00040 0.00276 0.00313 2.07189 A74 2.15850 -0.00269 -0.00105 -0.01305 -0.01406 2.14444 A75 2.05331 0.00146 0.00099 0.00722 0.00815 2.06145 A76 2.13800 -0.00493 -0.00412 -0.03140 -0.03568 2.10233 A77 2.09138 0.00350 0.00316 0.02500 0.02802 2.11939 A78 2.07315 0.00001 -0.00254 0.00324 0.00075 2.07390 A79 2.16744 -0.00487 -0.00438 -0.03217 -0.03661 2.13083 A80 2.04259 0.00486 0.00692 0.02891 0.03576 2.07836 A81 2.06859 0.00050 -0.00336 0.00730 0.00375 2.07234 A82 2.05422 0.00035 0.00222 -0.00111 0.00093 2.05515 A83 2.16035 -0.00086 0.00113 -0.00639 -0.00534 2.15501 A84 3.10451 0.00284 0.00359 0.11957 0.12316 3.22766 A85 3.15418 -0.00033 -0.00031 -0.01429 -0.01461 3.13958 D1 -0.00659 0.00031 0.00019 0.01089 0.01090 0.00431 D2 -3.12408 0.00001 -0.00012 -0.00128 -0.00147 -3.12555 D3 0.00769 -0.00019 -0.00014 -0.00635 -0.00650 0.00119 D4 3.12222 0.00070 0.00069 0.02545 0.02600 -3.13497 D5 1.42334 0.00027 0.00058 -0.03717 -0.03663 1.38671 D6 -0.64811 -0.00257 -0.00254 -0.06214 -0.06464 -0.71275 D7 -2.75162 -0.00108 -0.00098 -0.05161 -0.05259 -2.80421 D8 -0.01172 -0.00059 -0.00055 -0.01755 -0.01816 -0.02987 D9 -3.00487 -0.00223 -0.00199 -0.08247 -0.08428 -3.08915 D10 0.01438 0.00050 0.00040 0.01331 0.01378 0.02816 D11 -3.12878 -0.00029 -0.00038 -0.01234 -0.01280 -3.14158 D12 2.99509 0.00220 0.00194 0.08308 0.08510 3.08018 D13 -0.14807 0.00141 0.00116 0.05743 0.05852 -0.08956 D14 -1.56777 0.00151 0.00091 0.06416 0.06496 -1.50281 D15 2.58516 0.00209 0.00333 0.05470 0.05818 2.64334 D16 0.56043 -0.00045 -0.00152 0.02572 0.02438 0.58481 D17 1.75133 -0.00035 -0.00113 -0.01221 -0.01359 1.73774 D18 -0.37892 0.00023 0.00130 -0.02167 -0.02037 -0.39929 D19 -2.40366 -0.00231 -0.00355 -0.05065 -0.05416 -2.45782 D20 0.00573 0.00054 0.00054 0.01699 0.01765 0.02337 D21 -3.13445 0.00014 0.00011 0.00321 0.00327 -3.13117 D22 0.00246 -0.00025 -0.00030 -0.00953 -0.00987 -0.00742 D23 -3.14060 0.00017 0.00014 0.00470 0.00479 -3.13582 D24 -0.00995 -0.00014 -0.00004 -0.00262 -0.00266 -0.01260 D25 3.13332 0.00070 0.00079 0.02470 0.02534 -3.12452 D26 0.00348 -0.00032 -0.00019 -0.01201 -0.01208 -0.00860 D27 3.12069 -0.00001 0.00013 0.00033 0.00045 3.12114 D28 0.00268 0.00016 0.00010 0.00694 0.00694 0.00963 D29 -3.10097 -0.00089 -0.00094 -0.03022 -0.03069 -3.13166 D30 1.29372 -0.00147 -0.00085 -0.04926 -0.04996 1.24375 D31 -2.88659 -0.00038 0.00038 -0.03511 -0.03462 -2.92120 D32 -0.76725 -0.00141 -0.00197 -0.03839 -0.04029 -0.80754 D33 -2.89207 -0.00068 -0.00094 -0.02864 -0.02951 -2.92158 D34 -0.78918 0.00041 0.00029 -0.01449 -0.01417 -0.80335 D35 1.33015 -0.00062 -0.00206 -0.01777 -0.01984 1.31031 D36 -0.82067 0.00038 0.00130 -0.01040 -0.00920 -0.82987 D37 1.28221 0.00146 0.00253 0.00374 0.00615 1.28836 D38 -2.88163 0.00044 0.00018 0.00047 0.00047 -2.88116 D39 -1.06389 0.00070 0.00055 0.05583 0.05641 -1.00748 D40 1.07630 0.00006 -0.00014 0.03981 0.03972 1.11602 D41 3.11028 0.00119 0.00125 0.06105 0.06238 -3.11052 D42 3.11840 0.00038 -0.00053 0.04876 0.04814 -3.11665 D43 -1.02460 -0.00026 -0.00122 0.03275 0.03145 -0.99315 D44 1.00939 0.00087 0.00017 0.05399 0.05412 1.06350 D45 0.99569 0.00099 0.00175 0.05082 0.05256 1.04826 D46 3.13588 0.00034 0.00106 0.03481 0.03588 -3.11143 D47 -1.11332 0.00148 0.00245 0.05605 0.05854 -1.05478 D48 -0.00608 0.00131 0.00096 0.07080 0.07177 0.06568 D49 -3.12943 0.00142 0.00113 0.07500 0.07616 -3.05327 D50 2.09266 -0.00011 0.00053 0.05681 0.05728 2.14994 D51 -1.03069 0.00000 0.00071 0.06101 0.06168 -0.96901 D52 -2.10556 0.00163 0.00114 0.07222 0.07338 -2.03219 D53 1.05428 0.00173 0.00132 0.07642 0.07777 1.13205 D54 1.02923 -0.00061 -0.00032 -0.01570 -0.01599 1.01325 D55 3.07427 0.00146 0.00132 0.02151 0.02271 3.09699 D56 -1.03999 -0.00158 -0.00205 -0.03149 -0.03343 -1.07342 D57 -1.10340 -0.00009 0.00094 -0.00260 -0.00166 -1.10506 D58 0.94164 0.00198 0.00258 0.03460 0.03704 0.97868 D59 3.11056 -0.00106 -0.00079 -0.01839 -0.01911 3.09146 D60 3.10634 -0.00049 -0.00049 -0.01008 -0.01053 3.09581 D61 -1.13180 0.00159 0.00115 0.02713 0.02817 -1.10363 D62 1.03712 -0.00145 -0.00222 -0.02587 -0.02797 1.00915 D63 2.07040 0.00114 0.00143 0.03330 0.03472 2.10513 D64 -1.04488 0.00085 0.00109 0.02020 0.02131 -1.02357 D65 -2.05947 0.00005 -0.00044 0.01610 0.01565 -2.04382 D66 1.10843 -0.00024 -0.00078 0.00300 0.00224 1.11067 D67 0.04169 -0.00011 0.00019 0.01216 0.01232 0.05401 D68 -3.07359 -0.00040 -0.00015 -0.00095 -0.00110 -3.07469 D69 -0.00756 0.00007 0.00005 0.00122 0.00136 -0.00620 D70 3.09323 0.00104 0.00097 0.04057 0.04183 3.13506 D71 -3.11982 -0.00086 -0.00081 -0.03296 -0.03393 3.12944 D72 -0.01903 0.00011 0.00011 0.00639 0.00654 -0.01249 D73 3.03934 0.00095 0.00119 0.03664 0.03798 3.07733 D74 -0.05821 0.00015 0.00033 0.00382 0.00411 -0.05411 D75 -0.05944 -0.00011 0.00008 -0.00461 -0.00448 -0.06391 D76 3.12619 -0.00091 -0.00077 -0.03743 -0.03835 3.08784 D77 -3.03785 -0.00191 -0.00192 -0.07171 -0.07387 -3.11172 D78 0.07158 -0.00101 -0.00096 -0.03855 -0.03936 0.03221 D79 0.06014 -0.00116 -0.00122 -0.03924 -0.04037 0.01977 D80 -3.11362 -0.00026 -0.00027 -0.00609 -0.00586 -3.11948 D81 3.04334 0.00190 0.00193 0.06688 0.06854 3.11188 D82 -0.08838 0.00139 0.00146 0.04972 0.05115 -0.03724 D83 -0.05484 0.00098 0.00105 0.03389 0.03499 -0.01985 D84 3.09662 0.00048 0.00058 0.01674 0.01759 3.11422 D85 -0.01214 0.00031 0.00037 0.01015 0.01045 -0.00169 D86 3.08578 0.00141 0.00151 0.04973 0.05151 3.13729 D87 -3.12140 -0.00067 -0.00068 -0.02367 -0.02419 3.13759 D88 -0.02348 0.00042 0.00047 0.01590 0.01687 -0.00662 D89 3.04401 0.00195 0.00197 0.06913 0.07109 3.11511 D90 -0.04181 0.00070 0.00073 0.02448 0.02520 -0.01661 D91 -0.05344 0.00074 0.00073 0.02845 0.02956 -0.02389 D92 -3.13927 -0.00051 -0.00051 -0.01621 -0.01633 3.12758 D93 -3.03842 -0.00218 -0.00219 -0.07489 -0.07674 -3.11516 D94 0.07790 -0.00132 -0.00132 -0.04633 -0.04763 0.03028 D95 0.04698 -0.00087 -0.00088 -0.02968 -0.03045 0.01653 D96 -3.11988 -0.00001 -0.00002 -0.00112 -0.00134 -3.12122 D97 0.00190 -0.00000 -0.00004 0.00011 -0.00003 0.00187 D98 3.13385 0.00046 0.00038 0.01663 0.01719 -3.13215 D99 -3.11467 -0.00080 -0.00086 -0.02783 -0.02892 3.13960 D100 0.01728 -0.00035 -0.00044 -0.01131 -0.01170 0.00558 D101 -3.14088 0.00017 0.00031 0.00478 0.00503 -3.13585 D102 0.02963 -0.00051 -0.00041 -0.01730 -0.01753 0.01210 D103 -0.01661 0.00004 0.00004 0.00083 0.00077 -0.01584 D104 -3.12929 -0.00063 -0.00067 -0.02125 -0.02178 3.13211 D105 0.00979 0.00082 0.00065 0.02800 0.02880 0.03859 D106 -3.13922 -0.00012 -0.00017 -0.00422 -0.00438 3.13958 D107 -3.11415 0.00092 0.00080 0.03209 0.03306 -3.08109 D108 0.02003 -0.00002 -0.00001 -0.00014 -0.00013 0.01990 D109 -3.13894 -0.00003 -0.00005 -0.00103 -0.00091 -3.13985 D110 -0.00292 0.00011 0.00012 0.00351 0.00367 0.00076 D111 -0.02609 0.00059 0.00061 0.02059 0.02142 -0.00466 D112 3.10994 0.00073 0.00078 0.02513 0.02601 3.13595 D113 -3.12734 -0.00011 -0.00011 -0.00365 -0.00388 -3.13122 D114 0.04827 -0.00103 -0.00101 -0.03226 -0.03278 0.01548 D115 0.01986 -0.00025 -0.00028 -0.00824 -0.00850 0.01136 D116 -3.08772 -0.00118 -0.00119 -0.03685 -0.03741 -3.12512 D117 -0.01645 0.00026 0.00028 0.00850 0.00876 -0.00769 D118 3.12308 -0.00010 -0.00005 -0.00439 -0.00431 3.11878 D119 3.09207 0.00099 0.00101 0.03518 0.03667 3.12874 D120 -0.05158 0.00062 0.00068 0.02229 0.02360 -0.02798 D121 3.13100 -0.00107 -0.00094 -0.03673 -0.03770 3.09330 D122 -0.00323 -0.00014 -0.00011 -0.00478 -0.00483 -0.00806 D123 -0.00867 -0.00073 -0.00063 -0.02468 -0.02495 -0.03363 D124 3.14028 0.00021 0.00020 0.00726 0.00792 -3.13499 Item Value Threshold Converged? Maximum Force 0.041817 0.000002 NO RMS Force 0.008730 0.000001 NO Maximum Displacement 0.548604 0.000006 NO RMS Displacement 0.097116 0.000004 NO Predicted change in Energy=-1.432711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.742050 8.429891 6.844094 2 9 0 -1.707442 10.979313 2.944994 3 9 0 2.408105 9.106206 -0.016161 4 8 0 1.202082 8.408848 4.551852 5 7 0 1.022708 11.397416 4.864557 6 7 0 2.262477 11.323013 5.385347 7 7 0 2.022244 13.207311 4.155441 8 7 0 -0.488157 7.278186 6.542832 9 7 0 3.479449 3.679918 11.932717 10 6 0 2.822679 12.420801 4.916133 11 6 0 0.894280 12.533807 4.154628 12 6 0 0.015466 10.414024 5.171154 13 6 0 0.071841 9.176669 4.248333 14 6 0 -1.232915 8.339516 4.443816 15 6 0 -1.212345 7.082194 3.577364 16 6 0 -1.375103 7.964943 5.887293 17 6 0 -2.041729 7.644377 8.196933 18 6 0 -0.838840 7.087190 7.859533 19 6 0 2.795480 4.291147 11.223274 20 6 0 0.068747 6.338910 8.736818 21 6 0 -0.194027 6.176022 10.101126 22 6 0 0.690680 5.497942 10.916864 23 6 0 1.863693 4.964197 10.376837 24 6 0 2.125799 5.101309 9.014019 25 6 0 1.232597 5.782623 8.204869 26 6 0 0.207482 9.598951 2.801142 27 6 0 1.270956 9.148504 2.028454 28 6 0 1.374663 9.555163 0.710915 29 6 0 0.460170 10.401528 0.112986 30 6 0 -0.598453 10.869097 0.881085 31 6 0 -0.696007 10.463659 2.197014 32 1 0 3.850273 12.669627 5.142532 33 1 0 -0.021460 12.801811 3.646145 34 1 0 0.992779 7.880540 5.349879 35 1 0 -2.078763 8.967281 4.166012 36 1 0 -2.545726 7.629384 9.153090 37 1 0 -1.101695 6.581185 10.534158 38 1 0 0.482189 5.379216 11.973680 39 1 0 3.026447 4.670598 8.592996 40 1 0 1.431160 5.882023 7.144369 41 1 0 2.006220 8.479728 2.458532 42 1 0 0.571174 10.683409 -0.928253 43 1 0 -1.339704 11.550843 0.484274 44 1 0 -0.961152 10.892603 5.099301 45 1 0 0.185987 10.088784 6.197608 46 1 0 -0.333593 6.481922 3.832097 47 1 0 -2.107897 6.480916 3.754761 48 1 0 -1.160130 7.350465 2.522517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.772101 0.000000 3 F 8.604917 5.405062 0.000000 4 O 4.561906 4.201739 4.775724 0.000000 5 N 5.186345 3.363518 5.566900 3.010232 0.000000 6 N 5.961827 4.672656 5.840525 3.211154 1.346769 7 N 7.262994 4.509957 5.862612 4.884163 2.185781 8 N 2.548964 5.303719 7.399350 2.845928 4.697593 9 N 9.336133 12.687166 13.166931 9.056841 10.749617 10 C 7.114113 5.146385 5.957007 4.342211 2.071201 11 C 6.107229 3.263223 5.606746 4.155456 1.346060 12 C 3.786741 2.871193 5.860320 2.410876 1.440693 13 C 3.900465 2.848520 4.863024 1.399685 2.493110 14 C 2.836721 3.072486 5.808290 2.438379 3.823037 15 C 3.850689 3.979014 5.487960 2.922173 5.027273 16 C 1.732105 4.225400 7.103937 2.936382 4.310146 17 C 1.713959 6.230282 9.454781 4.938962 5.880545 18 C 2.540899 6.328964 8.754749 4.105228 5.568958 19 C 8.183560 11.555855 12.233550 8.000141 9.699230 20 C 3.981857 7.631082 9.473392 4.804480 6.441501 21 C 4.709629 8.750558 10.849727 6.142400 7.494335 22 C 6.080084 9.967303 11.640453 7.017712 8.458396 23 C 6.760486 10.206220 11.201207 6.799544 8.513448 24 C 6.283628 9.277809 9.882461 5.630631 7.620749 25 C 4.965637 7.957116 8.945018 4.499169 6.536638 26 C 5.139251 2.364958 3.608702 2.338923 2.856003 27 C 6.309597 3.614245 2.339946 2.630470 3.628046 28 C 7.471911 4.064318 1.340971 4.012060 4.557468 29 C 7.710342 3.612844 2.342859 4.921863 4.887297 30 C 6.789861 2.345575 3.598920 4.771717 4.333051 31 C 5.469721 1.359549 4.046768 3.656535 3.307819 32 H 8.020561 6.210840 6.433502 5.051342 3.113024 33 H 6.061532 2.579854 5.742191 4.649245 2.132402 34 H 4.059977 4.762043 5.683290 0.979675 3.550331 35 H 2.810847 2.382653 6.135296 3.350323 4.001580 36 H 2.451697 7.103886 10.525997 5.985401 6.732258 37 H 4.441289 8.792376 11.401915 6.666013 7.736508 38 H 6.783435 10.847707 12.702594 8.048631 9.330087 39 H 7.103978 9.701006 9.704357 5.799454 7.947724 40 H 4.898722 7.312178 7.913468 3.627460 5.981968 41 H 6.463876 4.502871 2.584201 2.243580 3.907576 42 H 8.744437 4.503520 2.587237 5.966844 5.854088 43 H 7.221788 2.552845 4.502527 5.733934 4.979097 44 H 3.504405 2.281558 6.380521 3.338910 2.060495 45 H 3.426845 3.867507 6.671895 2.561863 2.046862 46 H 4.320576 4.785492 5.404892 2.566980 5.202654 47 H 3.707375 4.588209 6.442535 3.912574 5.933322 48 H 4.726908 3.694127 4.718030 3.289137 5.160208 6 7 8 9 10 6 N 0.000000 7 N 2.262954 0.000000 8 N 5.026568 6.867042 0.000000 9 N 10.137356 12.384696 7.598704 0.000000 10 C 1.318759 1.355710 6.328844 11.227949 0.000000 11 C 2.202875 1.313739 5.936009 12.065369 2.076388 12 C 2.433351 3.586263 3.459569 10.152148 3.460149 13 C 3.270853 4.478703 3.030274 10.043696 4.305515 14 C 4.691002 5.862990 2.467175 10.000094 5.773025 15 C 5.773018 6.950813 3.058898 10.168596 6.824548 16 C 4.975999 6.482569 1.299245 8.858627 6.198322 17 C 6.321674 7.987225 2.298637 7.756058 7.565734 18 C 5.803616 7.704672 1.375922 6.844557 7.107582 19 C 9.154923 11.403953 6.450675 1.159623 10.289414 20 C 6.394223 8.484109 2.450705 5.377444 7.692280 21 C 7.400304 9.471117 3.736675 4.804133 8.659211 22 C 8.185333 10.340419 4.867349 3.480575 9.406389 23 C 8.093734 10.328593 5.058195 2.584726 9.291925 24 C 7.203856 9.451125 4.204560 3.517318 8.417438 25 C 6.301291 8.493962 2.821359 4.833898 7.576908 26 C 3.724716 4.260017 4.457590 11.363380 4.390362 27 C 4.120720 4.643536 5.193474 11.527242 4.631896 28 C 5.075808 5.061848 6.531920 12.840463 5.290793 29 C 5.647587 5.162745 7.210930 13.928465 5.720938 30 C 5.355309 4.801739 6.705385 13.800441 5.513034 31 C 4.433575 4.330352 5.392269 12.579249 4.858515 32 H 2.096050 2.145960 7.060485 11.272045 1.081259 33 H 3.229247 2.144886 6.254521 12.811424 3.138020 34 H 3.669334 5.555265 1.994778 8.195275 4.914330 35 H 5.087496 5.898832 3.321497 10.916577 6.042649 36 H 7.138459 8.772463 3.342212 7.721875 8.350404 37 H 7.766135 9.713526 4.097917 5.600018 9.003557 38 H 9.050098 11.170305 5.834533 3.445702 10.240644 39 H 7.424775 9.673458 4.832715 3.512890 8.580588 40 H 5.778375 7.933657 2.448448 5.654470 7.046770 41 H 4.088542 5.022927 4.934280 10.722349 4.715767 42 H 6.567431 5.858296 8.278577 14.930222 6.499589 43 H 6.086718 5.246337 7.462362 14.705188 6.141957 44 H 3.264791 3.892222 3.920653 10.882893 4.084889 45 H 2.548509 4.155418 2.910861 9.209340 3.746015 46 H 5.708618 7.133398 2.829489 9.381395 6.812302 47 H 6.723457 7.903353 3.321526 10.292862 7.806510 48 H 5.974209 6.862695 4.076727 11.115327 6.877534 11 12 13 14 15 11 C 0.000000 12 C 2.509805 0.000000 13 C 3.457682 1.544611 0.000000 14 C 4.711759 2.528055 1.562507 0.000000 15 C 5.872921 3.892144 2.546794 1.527096 0.000000 16 C 5.387648 2.905948 2.499623 1.498049 2.478207 17 C 6.990487 4.588936 4.733554 3.901703 4.726980 18 C 6.811436 4.361771 4.270366 3.659336 4.298430 19 C 11.023691 9.046893 8.940712 8.864441 9.072626 20 C 7.749498 5.415105 5.310309 4.911885 5.367833 21 C 8.773066 6.504551 6.582534 6.145336 6.664652 22 C 9.760773 7.591901 7.641027 7.326330 7.745942 23 C 9.846555 7.759877 7.649458 7.495499 7.757625 24 C 8.965063 6.888110 6.598414 6.530980 6.680144 25 C 7.880190 5.668748 5.340512 5.173197 5.392626 26 C 3.304088 2.513598 1.513633 2.521766 2.992073 27 C 4.015318 3.613082 2.523199 3.571807 3.582673 28 C 4.578455 4.741181 3.788659 4.712941 4.585273 29 C 4.590200 5.077694 4.330378 5.086700 5.081064 30 C 3.964290 4.357600 3.827789 4.415244 4.689075 31 C 3.262940 3.058458 2.540442 3.138211 3.688669 32 H 3.119663 4.449080 5.222729 6.713931 7.700602 33 H 1.081185 2.833468 3.676002 4.692119 5.842684 34 H 4.805333 2.721328 1.934290 2.446492 2.939683 35 H 4.643191 2.736634 2.162340 1.089368 2.156558 36 H 7.802027 5.492699 5.770822 4.940144 5.758996 37 H 8.950756 6.685845 6.901110 6.340443 6.975689 38 H 10.606393 8.475936 8.618006 8.270660 8.733252 39 H 9.277678 7.332255 6.921739 6.987047 6.995693 40 H 7.312526 5.141674 4.592327 4.519907 4.599136 41 H 4.533068 3.881098 2.725974 3.801711 3.682940 42 H 5.418861 6.130591 5.414485 6.132512 6.037407 43 H 4.407766 5.009559 4.668758 5.099215 5.436198 44 H 2.651148 1.089946 2.176155 2.649862 4.110792 45 H 3.263983 1.090168 2.155146 2.854646 4.226179 46 H 6.183608 4.168494 2.756681 2.152588 1.094267 47 H 6.768342 4.688729 3.501707 2.166745 1.093168 48 H 5.809597 4.216954 2.798431 2.162154 1.089679 16 17 18 19 20 16 C 0.000000 17 C 2.425198 0.000000 18 C 2.224355 1.367932 0.000000 19 C 7.704754 6.618269 5.686906 0.000000 20 C 3.584477 2.539652 1.467402 4.220292 0.000000 21 C 4.727744 3.032495 2.504147 3.707981 1.398899 22 C 5.970773 4.412626 3.769936 2.445491 2.417980 23 C 6.296846 5.214180 4.260001 1.427473 2.793085 24 C 5.498466 4.950063 3.750420 2.446557 2.416601 25 C 4.115066 3.766617 2.472247 3.711856 1.395338 26 C 3.833913 6.163917 5.743784 10.286051 6.773431 27 C 4.826291 7.161453 6.534657 10.510128 7.371653 28 C 6.073295 8.447681 7.879926 11.842225 8.744417 29 C 6.530528 8.900089 8.525330 12.892980 9.540889 30 C 5.839471 8.124254 7.940991 12.718061 9.092871 31 C 4.508094 6.764491 6.594320 11.478839 7.769648 32 H 7.070592 8.324554 7.780326 10.406101 8.203463 33 H 5.500035 7.168701 7.146862 11.737948 8.227526 34 H 2.429568 4.167701 3.206649 7.115493 3.834295 35 H 2.112493 4.242613 4.325996 9.768798 5.693189 36 H 3.485454 1.080960 2.209236 6.630081 2.945179 37 H 4.856222 2.734349 2.734731 4.572432 2.158487 38 H 6.868742 5.075918 4.646343 2.664268 3.401356 39 H 6.127576 5.889537 4.617179 2.667525 3.398814 40 H 3.714015 4.034197 2.667731 4.585817 2.144949 41 H 4.843010 7.071983 6.261337 9.746171 6.910410 42 H 7.591425 9.966544 9.599277 13.909284 10.608521 43 H 6.484794 8.674008 8.635363 13.606213 9.861666 44 H 3.059981 4.616703 4.702660 9.756770 5.918475 45 H 2.654053 3.864601 3.580758 8.104281 4.530220 46 H 2.740060 4.829164 4.103885 8.319861 4.923273 47 H 2.699448 4.592484 4.339035 9.198743 5.438643 48 H 3.427173 5.750009 5.353156 10.035410 6.414898 21 22 23 24 25 21 C 0.000000 22 C 1.381277 0.000000 23 C 2.403902 1.397308 0.000000 24 C 2.778202 2.416134 1.394551 0.000000 25 C 2.405371 2.780222 2.405317 1.384458 0.000000 26 C 8.072635 9.105861 9.034110 7.906236 6.694437 27 C 8.726389 9.626378 9.357097 8.118415 7.034111 28 C 10.102250 11.004103 10.711964 9.452119 8.391161 29 C 10.864889 11.866847 11.699619 10.492618 9.349304 30 C 10.353631 11.455480 11.449861 10.336031 9.102899 31 C 9.006153 10.130006 10.183597 9.120797 7.856585 32 H 9.116520 9.734423 9.524605 8.674195 7.978782 33 H 9.251899 10.330392 10.501629 9.629253 8.463073 34 H 5.185387 6.062950 5.876552 4.736432 3.551019 35 H 6.824144 8.079612 8.375081 7.491812 6.117149 36 H 2.922589 4.257731 5.295635 5.313535 4.311076 37 H 1.084221 2.128964 3.381261 3.862328 3.392965 38 H 2.144441 1.083709 2.151906 3.396805 3.863909 39 H 3.861634 3.397156 2.149486 1.083485 2.145960 40 H 3.386751 3.863618 3.387969 2.141874 1.083497 41 H 8.279939 9.064495 8.664804 7.375800 6.394783 42 H 11.939401 12.930977 12.735190 11.507627 10.386005 43 H 11.076331 12.231067 12.308877 11.241118 9.974801 44 H 6.917578 8.104009 8.424852 7.641556 6.369378 45 H 5.539998 6.603175 6.822173 6.047309 4.864926 46 H 6.278040 7.225737 7.068605 5.899747 4.697138 47 H 6.635677 7.752031 7.869298 6.891102 5.608027 48 H 7.729682 8.793316 8.748035 7.615486 6.361791 26 27 28 29 30 26 C 0.000000 27 C 1.389578 0.000000 28 C 2.394426 1.382764 0.000000 29 C 2.816764 2.428263 1.382082 0.000000 30 C 2.439143 2.787757 2.376672 1.388985 0.000000 31 C 1.388878 2.372128 2.705833 2.384068 1.380423 32 H 5.308586 5.361779 5.955482 6.475601 6.418178 33 H 3.320354 4.199276 4.594067 4.298434 3.422551 34 H 3.172647 3.566087 4.946735 5.836446 5.606569 35 H 2.736566 3.977765 4.920310 4.993022 4.074183 36 H 7.197680 8.224064 9.505178 9.921879 9.094706 37 H 8.403595 9.196065 10.558078 11.208714 10.574558 38 H 10.100351 10.664765 12.045121 12.880224 12.423858 39 H 8.110537 8.137973 9.418841 10.551773 10.537308 40 H 5.846073 6.071915 7.408407 8.414814 8.259478 41 H 2.146042 1.082977 2.146996 3.403700 3.870626 42 H 3.900860 3.404078 2.146021 1.084416 2.162455 43 H 3.401696 3.869273 3.376668 2.167562 1.082446 44 H 2.884575 4.177833 5.148078 5.208132 4.233845 45 H 3.431673 4.409436 5.639282 6.098820 5.430437 46 H 3.327386 3.596993 4.701566 5.461241 5.293952 47 H 3.999064 4.638190 5.553757 5.935376 5.458257 48 H 2.646448 3.063857 3.816775 4.211911 3.923080 31 32 33 34 35 31 C 0.000000 32 H 5.849020 0.000000 33 H 2.832304 4.152946 0.000000 34 H 4.411922 5.580647 5.305685 0.000000 35 H 2.833392 7.057933 4.382508 3.466542 0.000000 36 H 7.735733 9.077303 7.965699 5.200819 5.184493 37 H 9.205768 9.521594 9.343866 5.740375 6.870327 38 H 11.082550 10.543181 11.166755 7.098737 8.966179 39 H 9.398128 8.750364 9.993883 4.995733 8.007674 40 H 7.070541 7.478705 7.888672 2.721479 5.541569 41 H 3.362499 5.306566 4.919584 3.121854 4.454243 42 H 3.379547 7.179972 5.075821 6.888307 5.993230 43 H 2.128331 7.063067 3.646932 6.525772 4.558091 44 H 2.945770 5.129278 2.576772 3.599050 2.413907 45 H 4.113781 4.604447 3.730082 2.499179 3.242567 46 H 4.319614 7.583513 6.330323 2.453376 3.055181 47 H 4.503581 8.702060 6.657231 3.757331 2.520315 48 H 3.164386 7.762867 5.681221 3.593045 2.481745 36 37 38 39 40 36 H 0.000000 37 H 2.256390 0.000000 38 H 4.710335 2.454718 0.000000 39 H 6.333818 4.945707 4.290037 0.000000 40 H 4.785798 4.288922 4.947283 2.472046 0.000000 41 H 8.140049 8.858856 10.122939 7.292598 5.388491 42 H 10.985246 12.288760 13.949992 11.525470 9.431868 43 H 9.590657 11.214023 13.168703 11.495756 9.174425 44 H 5.439916 6.938715 8.929601 8.174363 5.917041 45 H 4.716543 5.724251 7.458604 6.569843 4.488168 46 H 5.875642 6.746663 8.256321 6.102207 3.800708 47 H 5.536482 6.854394 8.687515 7.283355 4.936906 48 H 6.779541 8.048702 9.793239 7.846007 5.498421 41 42 43 44 45 41 H 0.000000 42 H 4.287876 0.000000 43 H 4.952236 2.529650 0.000000 44 H 4.647679 6.222796 4.677077 0.000000 45 H 4.459035 7.160995 6.091595 1.779981 0.000000 46 H 3.369366 6.413426 6.157445 4.631818 4.344543 47 H 4.754094 6.838786 6.081970 4.752451 4.924034 48 H 3.362306 5.100367 4.672243 4.384763 4.776684 46 47 48 46 H 0.000000 47 H 1.775989 0.000000 48 H 1.775536 1.781236 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392208 0.0686533 0.0656948 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.2928745733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3129.2531274055 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.60D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.143692 0.012716 -0.033201 Rot= 0.999994 -0.000892 -0.001378 0.002911 Ang= -0.38 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53647169 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000791451 0.000224101 0.001141474 2 9 -0.001109997 -0.001165128 -0.001169285 3 9 -0.000710327 0.000059365 0.000101679 4 8 -0.001795515 -0.007452152 0.006957016 5 7 -0.004149745 0.003240835 0.005670685 6 7 0.001807140 -0.001008165 -0.002498521 7 7 0.000383665 -0.000311328 -0.000346433 8 7 0.001574692 0.001102394 -0.001329935 9 7 0.001418705 0.003545550 -0.001714174 10 6 0.003522482 0.000703424 0.002064194 11 6 -0.001817527 -0.000387791 -0.004566981 12 6 0.000218414 -0.000498754 0.001276057 13 6 0.000343476 0.000409332 0.000606679 14 6 0.001184298 -0.000715816 0.000011532 15 6 0.001234987 -0.003436470 0.001867323 16 6 -0.001675545 -0.000078709 0.000108403 17 6 -0.000829798 -0.000524994 0.003183636 18 6 -0.000689366 -0.000478503 0.000048821 19 6 -0.003638933 -0.007011834 0.002922311 20 6 -0.001090338 0.001087240 0.000221221 21 6 -0.001926047 0.000175879 0.000322146 22 6 -0.001617992 0.000646179 0.001855589 23 6 0.003235527 0.002114740 0.000264097 24 6 0.000222720 0.000278598 -0.002963242 25 6 0.002854853 -0.002049173 -0.001992081 26 6 -0.000253407 0.001297600 -0.000940999 27 6 0.000695997 -0.002767043 0.000007948 28 6 0.002543688 -0.000918245 -0.001695907 29 6 -0.002377299 0.001095064 -0.002206566 30 6 -0.000156576 0.000515905 0.000414583 31 6 -0.000092151 0.001489922 -0.000473253 32 1 -0.002957297 -0.000646423 -0.000457262 33 1 0.002020463 -0.000465039 0.002194275 34 1 0.002540361 0.006303633 -0.006042152 35 1 0.000135329 0.000930155 -0.000748397 36 1 0.001368552 0.000081900 -0.003402214 37 1 0.002138563 -0.000145283 -0.000731353 38 1 0.000781439 0.000402789 -0.002272007 39 1 -0.001518316 0.001295581 0.001091765 40 1 -0.000589576 0.000278690 0.002923543 41 1 -0.002257760 0.002685926 -0.001004560 42 1 0.000667282 -0.000704423 0.003493961 43 1 0.001314202 -0.001302195 0.000110235 44 1 0.002146274 -0.000407103 0.001019810 45 1 -0.001088504 0.000137845 -0.001205440 46 1 -0.003193931 0.001757679 -0.001692197 47 1 0.002427603 0.001622323 -0.001390899 48 1 -0.000453314 -0.001008076 0.000964875 ------------------------------------------------------------------- Cartesian Forces: Max 0.007452152 RMS 0.002129079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008863853 RMS 0.001246807 Search for a local minimum. Step number 4 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.49D-02 DEPred=-1.43D-02 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 5.71D-01 DXNew= 8.4853D-01 1.7117D+00 Trust test= 1.74D+00 RLast= 5.71D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00399 0.00441 0.00602 Eigenvalues --- 0.00975 0.01167 0.01195 0.01436 0.01452 Eigenvalues --- 0.01493 0.01529 0.01628 0.01759 0.01806 Eigenvalues --- 0.02044 0.02094 0.02125 0.02149 0.02155 Eigenvalues --- 0.02174 0.02177 0.02183 0.02198 0.02212 Eigenvalues --- 0.02214 0.02217 0.02241 0.02262 0.02271 Eigenvalues --- 0.02295 0.02319 0.02333 0.02358 0.02389 Eigenvalues --- 0.02474 0.02535 0.02549 0.04114 0.04166 Eigenvalues --- 0.04667 0.05038 0.05414 0.05638 0.05787 Eigenvalues --- 0.05802 0.05976 0.07162 0.09542 0.12888 Eigenvalues --- 0.15829 0.15993 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16020 0.16203 Eigenvalues --- 0.16531 0.17368 0.17678 0.21999 0.22066 Eigenvalues --- 0.22386 0.22965 0.23137 0.23440 0.23684 Eigenvalues --- 0.23960 0.23986 0.24591 0.24884 0.24966 Eigenvalues --- 0.24983 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25005 0.25130 0.26090 0.27874 0.29634 Eigenvalues --- 0.29862 0.31086 0.31922 0.34835 0.35786 Eigenvalues --- 0.37638 0.38895 0.41597 0.42058 0.42429 Eigenvalues --- 0.42722 0.42873 0.43954 0.45727 0.45870 Eigenvalues --- 0.45974 0.46642 0.46676 0.47082 0.47324 Eigenvalues --- 0.47731 0.47814 0.48496 0.48992 0.49720 Eigenvalues --- 0.49878 0.50519 0.50586 0.51657 0.52496 Eigenvalues --- 0.52790 0.54469 0.54959 0.57995 0.59545 Eigenvalues --- 0.60885 0.61992 0.62241 0.63152 0.63728 Eigenvalues --- 0.64968 0.66249 0.67729 0.69129 0.75084 Eigenvalues --- 0.78790 1.27239 1.38344 RFO step: Lambda=-4.62143105D-03 EMin= 2.29958275D-03 Quartic linear search produced a step of -0.07814. Iteration 1 RMS(Cart)= 0.07585410 RMS(Int)= 0.01110065 Iteration 2 RMS(Cart)= 0.02301027 RMS(Int)= 0.00206322 Iteration 3 RMS(Cart)= 0.00202081 RMS(Int)= 0.00007028 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00007028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27320 0.00077 -0.00027 0.00272 0.00246 3.27566 R2 3.23891 -0.00046 -0.00120 0.00083 -0.00037 3.23854 R3 2.56918 -0.00026 0.00003 -0.00049 -0.00047 2.56871 R4 2.53407 -0.00062 0.00158 -0.00388 -0.00230 2.53177 R5 2.64502 0.00143 0.00140 0.00060 0.00200 2.64703 R6 1.85132 -0.00886 -0.00641 0.00313 -0.00328 1.84804 R7 2.54502 0.00118 0.00101 0.00019 0.00123 2.54626 R8 2.54368 0.00028 -0.00036 0.00107 0.00078 2.54447 R9 2.72252 -0.00050 0.00113 -0.00323 -0.00209 2.72042 R10 2.49209 -0.00055 0.00013 -0.00105 -0.00098 2.49111 R11 2.56192 0.00048 0.00009 0.00072 0.00074 2.56266 R12 2.48261 0.00079 0.00079 -0.00014 0.00067 2.48327 R13 2.45522 0.00014 0.00030 -0.00024 0.00006 2.45528 R14 2.60012 0.00050 0.00085 -0.00053 0.00031 2.60043 R15 2.19137 -0.00208 -0.00018 -0.00115 -0.00133 2.19004 R16 2.04328 -0.00306 -0.00698 0.00739 0.00041 2.04369 R17 2.04314 -0.00286 -0.00753 0.00865 0.00112 2.04427 R18 2.91889 0.00216 -0.00007 0.00711 0.00704 2.92593 R19 2.05970 -0.00217 -0.00763 0.00971 0.00207 2.06177 R20 2.06012 -0.00135 -0.00696 0.00975 0.00279 2.06291 R21 2.95271 -0.00069 0.00013 -0.00266 -0.00253 2.95018 R22 2.86035 0.00314 0.00034 0.00885 0.00919 2.86954 R23 2.88579 0.00102 0.00017 0.00285 0.00302 2.88881 R24 2.83090 -0.00047 0.00125 -0.00355 -0.00231 2.82859 R25 2.05861 0.00062 -0.00786 0.01379 0.00592 2.06453 R26 2.06787 -0.00392 -0.00590 0.00313 -0.00276 2.06510 R27 2.06579 -0.00311 -0.00515 0.00299 -0.00216 2.06363 R28 2.05919 -0.00120 -0.00729 0.01050 0.00321 2.06241 R29 2.58502 -0.00035 0.00004 -0.00079 -0.00076 2.58426 R30 2.04272 -0.00365 -0.00556 0.00344 -0.00212 2.04060 R31 2.77299 -0.00019 -0.00020 -0.00016 -0.00036 2.77262 R32 2.69753 0.00090 0.00135 -0.00029 0.00106 2.69860 R33 2.64354 -0.00068 0.00009 -0.00160 -0.00151 2.64203 R34 2.63681 0.00142 0.00016 0.00251 0.00268 2.63948 R35 2.61024 -0.00054 0.00045 -0.00186 -0.00141 2.60883 R36 2.04888 -0.00214 -0.00674 0.00818 0.00144 2.05032 R37 2.64053 0.00064 -0.00015 0.00155 0.00140 2.64193 R38 2.04791 -0.00241 -0.00691 0.00810 0.00120 2.04911 R39 2.63532 0.00127 0.00018 0.00228 0.00245 2.63777 R40 2.61625 -0.00128 0.00038 -0.00308 -0.00270 2.61355 R41 2.04749 -0.00220 -0.00707 0.00870 0.00163 2.04912 R42 2.04751 -0.00294 -0.00679 0.00712 0.00033 2.04784 R43 2.62592 0.00074 0.00058 0.00059 0.00119 2.62711 R44 2.62460 0.00114 -0.00046 0.00305 0.00262 2.62722 R45 2.61305 0.00015 -0.00005 0.00042 0.00036 2.61340 R46 2.04653 -0.00359 -0.00518 0.00255 -0.00263 2.04390 R47 2.61176 -0.00011 -0.00052 0.00066 0.00011 2.61186 R48 2.62480 -0.00094 0.00013 -0.00215 -0.00204 2.62277 R49 2.04925 -0.00347 -0.00509 0.00250 -0.00259 2.04666 R50 2.60862 -0.00063 0.00030 -0.00177 -0.00145 2.60717 R51 2.04553 -0.00176 -0.00787 0.01051 0.00264 2.04816 A1 1.56132 -0.00059 0.00005 -0.00234 -0.00230 1.55903 A2 1.87543 -0.00011 0.00211 -0.00397 -0.00186 1.87358 A3 1.91603 -0.00035 0.00013 -0.00021 -0.00052 1.91552 A4 2.12185 -0.00079 -0.00018 -0.00124 -0.00199 2.11987 A5 2.24183 0.00125 -0.00056 0.00680 0.00567 2.24750 A6 1.77978 0.00066 -0.00006 0.00218 0.00208 1.78186 A7 1.78222 0.00056 0.00024 0.00197 0.00211 1.78434 A8 1.96299 -0.00095 -0.00142 -0.00063 -0.00207 1.96092 A9 2.01725 -0.00049 -0.00008 -0.00181 -0.00205 2.01520 A10 2.11856 0.00020 -0.00075 0.00212 0.00137 2.11993 A11 2.14730 0.00030 0.00084 -0.00011 0.00074 2.14804 A12 1.92897 -0.00035 -0.00020 -0.00095 -0.00114 1.92783 A13 2.13900 -0.00007 -0.00049 0.00034 -0.00023 2.13877 A14 2.21482 0.00044 0.00073 0.00107 0.00172 2.21654 A15 1.97593 0.00025 0.00170 -0.00061 0.00108 1.97701 A16 1.88883 -0.00040 -0.00208 0.00476 0.00262 1.89145 A17 1.86989 0.00026 0.00103 -0.00199 -0.00093 1.86896 A18 1.92310 0.00102 -0.00011 0.01009 0.00995 1.93305 A19 1.89423 -0.00074 0.00109 -0.00905 -0.00791 1.88632 A20 1.91051 -0.00042 -0.00179 -0.00370 -0.00547 1.90504 A21 1.91704 -0.00166 0.00061 -0.01159 -0.01103 1.90600 A22 1.93184 0.00067 -0.00030 -0.00287 -0.00320 1.92864 A23 1.86294 0.00048 -0.00009 0.00566 0.00558 1.86852 A24 1.90073 -0.00003 -0.00192 0.00143 -0.00049 1.90024 A25 1.92944 0.00258 0.00080 0.01899 0.01981 1.94925 A26 1.92189 -0.00203 0.00097 -0.01155 -0.01060 1.91129 A27 1.93788 0.00065 0.00084 0.00159 0.00243 1.94031 A28 1.91110 -0.00066 0.00017 -0.00400 -0.00383 1.90728 A29 1.88359 -0.00035 -0.00104 -0.00350 -0.00453 1.87906 A30 1.91997 0.00010 0.00050 0.00100 0.00151 1.92149 A31 1.91796 -0.00013 0.00051 0.00004 0.00054 1.91850 A32 1.89243 0.00037 -0.00107 0.00486 0.00378 1.89621 A33 1.90751 0.00105 0.00198 0.00365 0.00561 1.91312 A34 1.92811 0.00052 0.00017 0.00234 0.00250 1.93061 A35 1.92537 0.00062 0.00056 0.00136 0.00194 1.92731 A36 1.89481 -0.00046 -0.00354 0.00575 0.00218 1.89700 A37 1.89855 -0.00078 -0.00240 0.00025 -0.00216 1.89639 A38 1.90897 -0.00099 0.00306 -0.01327 -0.01018 1.89878 A39 1.98441 0.00070 0.00079 0.00137 0.00212 1.98653 A40 2.14130 0.00136 -0.00048 0.00555 0.00503 2.14633 A41 2.15741 -0.00207 -0.00032 -0.00709 -0.00745 2.14996 A42 1.92975 0.00057 0.00001 0.00186 0.00186 1.93161 A43 2.11067 -0.00063 0.00061 -0.00395 -0.00332 2.10735 A44 2.24275 0.00006 -0.00065 0.00206 0.00144 2.24419 A45 1.98626 0.00027 0.00058 -0.00018 0.00040 1.98666 A46 2.07746 0.00159 0.00083 0.00427 0.00512 2.08258 A47 2.21946 -0.00185 -0.00146 -0.00409 -0.00553 2.21393 A48 2.12499 -0.00171 -0.00157 -0.00332 -0.00488 2.12011 A49 2.08434 0.00197 0.00102 0.00539 0.00641 2.09076 A50 2.07381 -0.00026 0.00049 -0.00197 -0.00149 2.07232 A51 2.10925 0.00031 -0.00015 0.00122 0.00106 2.11031 A52 2.09817 -0.00018 -0.00116 0.00137 0.00023 2.09839 A53 2.07576 -0.00013 0.00128 -0.00259 -0.00128 2.07448 A54 2.09089 0.00036 -0.00049 0.00224 0.00174 2.09263 A55 2.10188 0.00004 -0.00094 0.00210 0.00119 2.10307 A56 2.09041 -0.00040 0.00137 -0.00432 -0.00292 2.08748 A57 2.09314 -0.00021 -0.00073 0.00042 -0.00030 2.09284 A58 2.09803 0.00100 -0.00007 0.00363 0.00357 2.10160 A59 2.09198 -0.00079 0.00069 -0.00391 -0.00324 2.08874 A60 2.09241 0.00031 -0.00028 0.00189 0.00160 2.09401 A61 2.09081 -0.00031 0.00114 -0.00357 -0.00241 2.08840 A62 2.09996 0.00000 -0.00088 0.00166 0.00080 2.10076 A63 2.10774 0.00008 -0.00042 0.00103 0.00059 2.10833 A64 2.08223 -0.00037 0.00221 -0.00582 -0.00360 2.07862 A65 2.09319 0.00028 -0.00179 0.00479 0.00301 2.09620 A66 2.10575 -0.00114 -0.00013 -0.00369 -0.00400 2.10175 A67 2.13091 0.00193 0.00031 0.00635 0.00648 2.13739 A68 2.04632 -0.00078 -0.00017 -0.00206 -0.00232 2.04400 A69 2.08506 0.00121 -0.00066 0.00622 0.00555 2.09061 A70 2.09319 -0.00090 0.00118 -0.00621 -0.00507 2.08812 A71 2.10492 -0.00031 -0.00055 0.00009 -0.00049 2.10443 A72 2.06686 0.00094 -0.00085 0.00501 0.00416 2.07102 A73 2.07189 0.00047 -0.00024 0.00225 0.00202 2.07391 A74 2.14444 -0.00140 0.00110 -0.00726 -0.00618 2.13825 A75 2.06145 0.00074 -0.00064 0.00340 0.00275 2.06421 A76 2.10233 -0.00112 0.00279 -0.01019 -0.00738 2.09495 A77 2.11939 0.00038 -0.00219 0.00680 0.00463 2.12403 A78 2.07390 0.00083 -0.00006 0.00274 0.00269 2.07660 A79 2.13083 -0.00094 0.00286 -0.00923 -0.00640 2.12443 A80 2.07836 0.00012 -0.00279 0.00661 0.00379 2.08215 A81 2.07234 0.00119 -0.00029 0.00514 0.00467 2.07702 A82 2.05515 -0.00057 -0.00007 -0.00145 -0.00169 2.05346 A83 2.15501 -0.00058 0.00042 -0.00267 -0.00233 2.15268 A84 3.22766 -0.00791 -0.00962 -0.36285 -0.37248 2.85519 A85 3.13958 0.00060 0.00114 0.02726 0.02840 3.16798 D1 0.00431 -0.00024 -0.00085 -0.01037 -0.01122 -0.00691 D2 -3.12555 0.00007 0.00011 0.00535 0.00554 -3.12001 D3 0.00119 0.00012 0.00051 0.00558 0.00609 0.00728 D4 -3.13497 0.00021 -0.00203 0.01126 0.00923 -3.12574 D5 1.38671 -0.00224 0.00286 -0.07070 -0.06779 1.31891 D6 -0.71275 -0.00156 0.00505 -0.06314 -0.05814 -0.77089 D7 -2.80421 0.00022 0.00411 -0.05102 -0.04691 -2.85112 D8 -0.02987 0.00093 0.00142 0.03448 0.03591 0.00604 D9 -3.08915 -0.00047 0.00658 -0.02906 -0.02226 -3.11140 D10 0.02816 -0.00077 -0.00108 -0.02973 -0.03077 -0.00261 D11 -3.14158 -0.00013 0.00100 -0.01270 -0.01171 3.12989 D12 3.08018 0.00062 -0.00665 0.03889 0.03237 3.11255 D13 -0.08956 0.00126 -0.00457 0.05592 0.05143 -0.03813 D14 -1.50281 0.00160 -0.00508 0.06156 0.05650 -1.44631 D15 2.64334 0.00042 -0.00455 0.04570 0.04115 2.68449 D16 0.58481 0.00099 -0.00191 0.04862 0.04671 0.63153 D17 1.73774 0.00002 0.00106 -0.01437 -0.01329 1.72445 D18 -0.39929 -0.00115 0.00159 -0.03023 -0.02865 -0.42794 D19 -2.45782 -0.00058 0.00423 -0.02730 -0.02308 -2.48091 D20 0.02337 -0.00086 -0.00138 -0.02984 -0.03118 -0.00780 D21 -3.13117 -0.00038 -0.00026 -0.01310 -0.01335 3.13867 D22 -0.00742 0.00044 0.00077 0.01306 0.01378 0.00636 D23 -3.13582 -0.00005 -0.00037 -0.00401 -0.00438 -3.14019 D24 -0.01260 0.00020 0.00021 0.01038 0.01060 -0.00200 D25 -3.12452 -0.00046 -0.00198 -0.00755 -0.00947 -3.13400 D26 -0.00860 0.00030 0.00094 0.01218 0.01312 0.00452 D27 3.12114 0.00001 -0.00003 -0.00360 -0.00359 3.11755 D28 0.00963 -0.00021 -0.00054 -0.00781 -0.00833 0.00130 D29 -3.13166 -0.00029 0.00240 -0.01462 -0.01227 3.13926 D30 1.24375 0.00009 0.00390 -0.02825 -0.02440 1.21935 D31 -2.92120 -0.00014 0.00270 -0.03807 -0.03539 -2.95659 D32 -0.80754 -0.00104 0.00315 -0.03955 -0.03638 -0.84391 D33 -2.92158 0.00048 0.00231 -0.01521 -0.01293 -2.93451 D34 -0.80335 0.00026 0.00111 -0.02504 -0.02392 -0.82727 D35 1.31031 -0.00065 0.00155 -0.02651 -0.02491 1.28541 D36 -0.82987 0.00012 0.00072 -0.01928 -0.01860 -0.84846 D37 1.28836 -0.00011 -0.00048 -0.02910 -0.02959 1.25878 D38 -2.88116 -0.00102 -0.00004 -0.03058 -0.03057 -2.91173 D39 -1.00748 -0.00027 -0.00441 0.02468 0.02025 -0.98724 D40 1.11602 -0.00016 -0.00310 0.02430 0.02116 1.13718 D41 -3.11052 -0.00028 -0.00487 0.02590 0.02100 -3.08951 D42 -3.11665 0.00139 -0.00376 0.03989 0.03614 -3.08051 D43 -0.99315 0.00150 -0.00246 0.03951 0.03706 -0.95609 D44 1.06350 0.00138 -0.00423 0.04112 0.03690 1.10040 D45 1.04826 -0.00052 -0.00411 0.02274 0.01865 1.06691 D46 -3.11143 -0.00041 -0.00280 0.02236 0.01957 -3.09186 D47 -1.05478 -0.00053 -0.00457 0.02396 0.01941 -1.03537 D48 0.06568 -0.00019 -0.00561 -0.04740 -0.05305 0.01263 D49 -3.05327 -0.00086 -0.00595 -0.07990 -0.08594 -3.13921 D50 2.14994 -0.00046 -0.00448 -0.04739 -0.05177 2.09817 D51 -0.96901 -0.00113 -0.00482 -0.07989 -0.08465 -1.05366 D52 -2.03219 -0.00014 -0.00573 -0.04086 -0.04659 -2.07877 D53 1.13205 -0.00081 -0.00608 -0.07336 -0.07947 1.05258 D54 1.01325 -0.00020 0.00125 -0.00380 -0.00256 1.01068 D55 3.09699 0.00021 -0.00177 0.00699 0.00523 3.10222 D56 -1.07342 -0.00028 0.00261 -0.00722 -0.00462 -1.07804 D57 -1.10506 0.00013 0.00013 -0.00049 -0.00037 -1.10543 D58 0.97868 0.00054 -0.00289 0.01030 0.00742 0.98610 D59 3.09146 0.00006 0.00149 -0.00391 -0.00243 3.08903 D60 3.09581 -0.00031 0.00082 -0.00713 -0.00631 3.08950 D61 -1.10363 0.00010 -0.00220 0.00366 0.00148 -1.10215 D62 1.00915 -0.00038 0.00219 -0.01054 -0.00837 1.00078 D63 2.10513 -0.00023 -0.00271 0.01385 0.01114 2.11627 D64 -1.02357 0.00009 -0.00167 0.03107 0.02939 -0.99418 D65 -2.04382 0.00022 -0.00122 0.01387 0.01265 -2.03117 D66 1.11067 0.00053 -0.00017 0.03108 0.03089 1.14156 D67 0.05401 0.00035 -0.00096 0.01750 0.01656 0.07057 D68 -3.07469 0.00067 0.00009 0.03472 0.03481 -3.03988 D69 -0.00620 0.00001 -0.00011 -0.00014 -0.00026 -0.00645 D70 3.13506 0.00010 -0.00327 0.00735 0.00404 3.13910 D71 3.12944 -0.00009 0.00265 -0.00639 -0.00373 3.12571 D72 -0.01249 0.00001 -0.00051 0.00110 0.00057 -0.01192 D73 3.07733 -0.00004 -0.00297 -0.00111 -0.00408 3.07324 D74 -0.05411 -0.00023 -0.00032 -0.01194 -0.01225 -0.06636 D75 -0.06391 -0.00014 0.00035 -0.00894 -0.00859 -0.07251 D76 3.08784 -0.00033 0.00300 -0.01977 -0.01677 3.07108 D77 -3.11172 -0.00052 0.00577 -0.02604 -0.02022 -3.13194 D78 0.03221 -0.00062 0.00308 -0.02620 -0.02311 0.00910 D79 0.01977 -0.00032 0.00315 -0.01523 -0.01209 0.00768 D80 -3.11948 -0.00042 0.00046 -0.01539 -0.01498 -3.13447 D81 3.11188 0.00048 -0.00536 0.02451 0.01920 3.13108 D82 -0.03724 0.00050 -0.00400 0.02350 0.01953 -0.01771 D83 -0.01985 0.00030 -0.00273 0.01401 0.01127 -0.00857 D84 3.11422 0.00032 -0.00137 0.01300 0.01160 3.12582 D85 -0.00169 -0.00002 -0.00082 0.00032 -0.00050 -0.00218 D86 3.13729 0.00011 -0.00402 0.00891 0.00486 -3.14103 D87 3.13759 0.00008 0.00189 0.00048 0.00236 3.13995 D88 -0.00662 0.00021 -0.00132 0.00907 0.00772 0.00110 D89 3.11511 0.00072 -0.00555 0.03225 0.02669 -3.14139 D90 -0.01661 0.00038 -0.00197 0.01603 0.01406 -0.00255 D91 -0.02389 0.00059 -0.00231 0.02371 0.02137 -0.00252 D92 3.12758 0.00025 0.00128 0.00749 0.00874 3.13632 D93 -3.11516 -0.00073 0.00600 -0.03350 -0.02754 3.14049 D94 0.03028 -0.00067 0.00372 -0.02849 -0.02478 0.00550 D95 0.01653 -0.00041 0.00238 -0.01724 -0.01487 0.00166 D96 -3.12122 -0.00035 0.00010 -0.01224 -0.01211 -3.13333 D97 0.00187 0.00005 0.00000 0.00209 0.00211 0.00398 D98 -3.13215 0.00004 -0.00134 0.00315 0.00181 -3.13034 D99 3.13960 -0.00001 0.00226 -0.00296 -0.00068 3.13892 D100 0.00558 -0.00002 0.00091 -0.00189 -0.00098 0.00460 D101 -3.13585 -0.00020 -0.00039 -0.01068 -0.01096 3.13638 D102 0.01210 -0.00061 0.00137 -0.02756 -0.02610 -0.01400 D103 -0.01584 0.00047 -0.00006 0.02040 0.02033 0.00449 D104 3.13211 0.00007 0.00170 0.00351 0.00519 3.13730 D105 0.03859 -0.00079 -0.00225 -0.01834 -0.02057 0.01802 D106 3.13958 0.00020 0.00034 0.01195 0.01241 -3.13120 D107 -3.08109 -0.00144 -0.00258 -0.04976 -0.05240 -3.13349 D108 0.01990 -0.00045 0.00001 -0.01947 -0.01943 0.00048 D109 -3.13985 -0.00012 0.00007 -0.00569 -0.00564 3.13770 D110 0.00076 -0.00018 -0.00029 -0.00775 -0.00802 -0.00726 D111 -0.00466 0.00029 -0.00167 0.01129 0.00963 0.00497 D112 3.13595 0.00022 -0.00203 0.00922 0.00724 -3.13999 D113 -3.13122 -0.00023 0.00030 -0.00935 -0.00902 -3.14024 D114 0.01548 -0.00029 0.00256 -0.01283 -0.01030 0.00518 D115 0.01136 -0.00016 0.00066 -0.00728 -0.00664 0.00472 D116 -3.12512 -0.00023 0.00292 -0.01077 -0.00791 -3.13304 D117 -0.00769 0.00020 -0.00068 0.00873 0.00803 0.00034 D118 3.11878 0.00050 0.00034 0.01809 0.01839 3.13717 D119 3.12874 0.00026 -0.00286 0.01220 0.00929 3.13803 D120 -0.02798 0.00056 -0.00184 0.02156 0.01965 -0.00833 D121 3.09330 0.00111 0.00295 0.03487 0.03784 3.13114 D122 -0.00806 0.00009 0.00038 0.00472 0.00514 -0.00292 D123 -0.03363 0.00083 0.00195 0.02594 0.02782 -0.00580 D124 -3.13499 -0.00018 -0.00062 -0.00422 -0.00487 -3.13986 Item Value Threshold Converged? Maximum Force 0.008864 0.000002 NO RMS Force 0.001247 0.000001 NO Maximum Displacement 0.526012 0.000006 NO RMS Displacement 0.084854 0.000004 NO Predicted change in Energy=-2.996894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.768762 8.411444 6.810412 2 9 0 -1.842719 10.835479 2.887264 3 9 0 2.424993 9.225970 -0.021791 4 8 0 1.191241 8.392082 4.520740 5 7 0 1.060730 11.348880 4.945448 6 7 0 2.306467 11.188687 5.433323 7 7 0 2.142627 13.128282 4.282231 8 7 0 -0.488370 7.303751 6.519260 9 7 0 3.671490 3.958271 11.844603 10 6 0 2.910411 12.282499 5.013100 11 6 0 0.984836 12.507008 4.262827 12 6 0 0.024201 10.382829 5.199932 13 6 0 0.064552 9.173396 4.234018 14 6 0 -1.241324 8.337543 4.416449 15 6 0 -1.217922 7.080109 3.547416 16 6 0 -1.391408 7.963613 5.858026 17 6 0 -2.057247 7.640188 8.165361 18 6 0 -0.842144 7.107100 7.834474 19 6 0 2.737967 4.283827 11.239918 20 6 0 0.068348 6.374563 8.721659 21 6 0 -0.207631 6.218677 10.083358 22 6 0 0.662867 5.536808 10.909889 23 6 0 1.837449 4.989419 10.385230 24 6 0 2.120319 5.134128 9.026026 25 6 0 1.241212 5.818119 8.206211 26 6 0 0.185652 9.615363 2.786322 27 6 0 1.272203 9.215513 2.016780 28 6 0 1.366091 9.620677 0.697846 29 6 0 0.408002 10.413068 0.094117 30 6 0 -0.683287 10.816665 0.850746 31 6 0 -0.769086 10.414489 2.167691 32 1 0 3.949959 12.475990 5.240019 33 1 0 0.077588 12.836015 3.774052 34 1 0 0.998395 7.891208 5.338236 35 1 0 -2.083591 8.971950 4.130658 36 1 0 -2.567598 7.614022 9.116626 37 1 0 -1.114983 6.635303 10.508005 38 1 0 0.441878 5.419459 11.964968 39 1 0 3.027635 4.702804 8.617932 40 1 0 1.453644 5.922691 7.148723 41 1 0 2.041366 8.596348 2.458194 42 1 0 0.518030 10.700377 -0.944311 43 1 0 -1.465116 11.441677 0.435038 44 1 0 -0.940046 10.890259 5.144078 45 1 0 0.174814 10.010763 6.215101 46 1 0 -0.343939 6.475105 3.801078 47 1 0 -2.116939 6.482372 3.711725 48 1 0 -1.162214 7.348218 2.490950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.703679 0.000000 3 F 8.620763 5.409851 0.000000 4 O 4.574341 4.224138 4.780388 0.000000 5 N 5.174131 3.595792 5.571484 2.989994 0.000000 6 N 5.947050 4.880873 5.798671 3.146035 1.347421 7 N 7.263746 4.804774 5.816560 4.836694 2.185550 8 N 2.551851 5.243926 7.414038 2.828363 4.608651 9 N 9.308634 12.567275 13.042765 8.913432 10.442006 10 C 7.104112 5.404192 5.910003 4.281741 2.073051 11 C 6.111737 3.561074 5.585447 4.128164 1.346474 12 C 3.778975 3.006446 5.862467 2.405485 1.439586 13 C 3.904619 2.865999 4.866863 1.400745 2.496244 14 C 2.840702 2.989945 5.824875 2.435410 3.827198 15 C 3.850286 3.863803 5.533064 2.910790 5.036780 16 C 1.733406 4.156528 7.122550 2.939727 4.278529 17 C 1.713761 6.173672 9.467558 4.939766 5.817561 18 C 2.542022 6.275098 8.768393 4.094713 5.473582 19 C 8.184242 11.561733 12.302392 8.026050 9.609810 20 C 3.981325 7.588948 9.493800 4.793641 6.323640 21 C 4.698914 8.704720 10.866856 6.133779 7.370606 22 C 6.070035 9.935613 11.671189 7.018048 8.337447 23 C 6.760677 10.195075 11.251652 6.810870 8.404598 24 C 6.289106 9.267981 9.934737 5.636936 7.509792 25 C 4.975287 7.935725 8.984142 4.495607 6.422963 26 C 5.135298 2.369211 3.612724 2.348581 2.903906 27 C 6.320984 3.617288 2.341966 2.637121 3.629474 28 C 7.478150 4.070105 1.339756 4.019271 4.595874 29 C 7.694605 3.611902 2.343265 4.928776 4.983695 30 C 6.756620 2.343510 3.599032 4.781350 4.482347 31 C 5.437440 1.359303 4.050747 3.670129 3.455033 32 H 8.007989 6.463888 6.369835 4.980582 3.115252 33 H 6.074374 2.911377 5.740310 4.641800 2.133145 34 H 4.077919 4.769478 5.704968 0.977938 3.480468 35 H 2.822182 2.253173 6.134712 3.348572 4.024976 36 H 2.448463 7.050404 10.537315 5.988023 6.671780 37 H 4.422878 8.731940 11.406998 6.652239 7.608782 38 H 6.769758 10.814683 12.732033 8.050749 9.209487 39 H 7.114729 9.704155 9.770724 5.811205 7.843863 40 H 4.912948 7.291195 7.954336 3.615666 5.869610 41 H 6.489478 4.503767 2.587261 2.240208 3.837253 42 H 8.727998 4.502482 2.580974 5.970613 5.950155 43 H 7.178245 2.554108 4.500110 5.748845 5.170330 44 H 3.502199 2.431261 6.385887 3.342427 2.062254 45 H 3.402478 3.978077 6.676679 2.554234 2.046320 46 H 4.322646 4.700454 5.463385 2.559198 5.199651 47 H 3.707837 4.438973 6.488114 3.904556 5.941596 48 H 4.729609 3.575073 4.765278 3.278482 5.193394 6 7 8 9 10 6 N 0.000000 7 N 2.261389 0.000000 8 N 4.907454 6.771381 0.000000 9 N 9.759442 11.983988 7.540288 0.000000 10 C 1.318241 1.356102 6.213546 10.795435 0.000000 11 C 2.203347 1.314092 5.859668 11.738072 2.078739 12 C 2.431588 3.587118 3.388816 9.936262 3.460327 13 C 3.244367 4.467868 3.003935 9.905984 4.286304 14 C 4.663677 5.866883 2.461194 9.924274 5.758088 15 C 5.732223 6.957990 3.068243 10.124007 6.801193 16 C 4.925014 6.453397 1.299279 8.804249 6.154049 17 C 6.252830 7.926967 2.298742 7.740268 7.494359 18 C 5.686707 7.601442 1.376088 6.809489 6.987602 19 C 9.032156 11.268905 6.466360 1.158920 10.138134 20 C 6.244848 8.344092 2.454361 5.345453 7.532227 21 C 7.255654 9.323059 3.736174 4.822758 8.497037 22 C 8.039772 10.185579 4.870838 3.523816 9.237311 23 C 7.948100 10.177466 5.070630 2.560614 9.121406 24 C 7.042716 9.295729 4.218578 3.425368 8.235716 25 C 6.137318 8.345576 2.836258 4.754280 7.400702 26 C 3.738960 4.290465 4.442148 11.234153 4.415480 27 C 4.078712 4.604310 5.198728 11.400933 4.589996 28 C 5.076191 5.074852 6.534220 12.713296 5.300155 29 C 5.719517 5.284090 7.194010 13.798140 5.826939 30 C 5.484254 5.010434 6.671627 13.669913 5.691092 31 C 4.552226 4.507108 5.356458 12.451670 5.012436 32 H 2.096564 2.146926 6.934499 10.781911 1.081476 33 H 3.230289 2.146637 6.201808 12.524546 3.141099 34 H 3.548727 5.463639 1.987560 8.058923 4.800515 35 H 5.087580 5.929501 3.321601 10.851860 6.056277 36 H 7.078239 8.715770 3.341522 7.728686 8.285058 37 H 7.628370 9.567186 4.092622 5.644761 8.848084 38 H 8.911962 11.015577 5.837093 3.546823 10.075884 39 H 7.261440 9.516839 4.850943 3.373467 8.394065 40 H 5.603626 7.785371 2.464745 5.552393 6.865144 41 H 3.954984 4.886285 4.956070 10.595930 4.568423 42 H 6.641624 5.987551 8.261646 14.797182 6.611909 43 H 6.266713 5.537268 7.422547 14.579583 6.388338 44 H 3.273006 3.905688 3.867580 10.687177 4.096523 45 H 2.557857 4.162595 2.803611 8.975003 3.753543 46 H 5.648605 7.118938 2.845352 9.335760 6.766507 47 H 6.684297 7.914385 3.348008 10.296635 7.785197 48 H 5.953025 6.894911 4.084522 11.061068 6.877110 11 12 13 14 15 11 C 0.000000 12 C 2.512592 0.000000 13 C 3.458428 1.548337 0.000000 14 C 4.729041 2.529544 1.561168 0.000000 15 C 5.900439 3.896362 2.549120 1.528694 0.000000 16 C 5.369696 2.879174 2.494153 1.496828 2.479837 17 C 6.940459 4.544038 4.723158 3.899535 4.726899 18 C 6.727074 4.292059 4.249113 3.654618 4.303580 19 C 10.925840 9.002433 8.951964 8.878463 9.090811 20 C 7.637278 5.335796 5.288895 4.909518 5.378204 21 C 8.651223 6.421975 6.558904 6.137749 6.669429 22 C 9.636949 7.516344 7.625615 7.323580 7.754041 23 C 9.732672 7.698315 7.647629 7.504340 7.775730 24 C 8.850804 6.825069 6.595847 6.542989 6.704167 25 C 7.768992 5.599590 5.331109 5.183895 5.417040 26 C 3.343706 2.537830 1.518494 2.515233 2.996130 27 C 3.995153 3.612837 2.525142 3.584280 3.619878 28 C 4.602755 4.759236 3.794546 4.719434 4.609952 29 C 4.700581 5.120308 4.335150 5.070565 5.067298 30 C 4.157185 4.427659 3.834857 4.378549 4.638934 31 C 3.441580 3.134452 2.550485 3.097358 3.636370 32 H 3.122150 4.449102 5.197649 6.689876 7.660772 33 H 1.081779 2.837975 3.691412 4.731644 5.904250 34 H 4.739440 2.678872 1.932709 2.462772 2.962596 35 H 4.682878 2.752582 2.160042 1.092503 2.160698 36 H 7.753738 5.451991 5.761920 4.937018 5.755240 37 H 8.825441 6.596767 6.869944 6.326186 6.975546 38 H 10.480988 8.400905 8.602441 8.266106 8.738871 39 H 9.167637 7.277777 6.927103 7.006269 7.027551 40 H 7.204263 5.072861 4.581720 4.534278 4.631014 41 H 4.434661 3.844164 2.719251 3.831161 3.756108 42 H 5.531375 6.172230 5.417786 6.116867 6.024573 43 H 4.667886 5.103277 4.681584 5.053451 5.363886 44 H 2.663766 1.091044 2.187475 2.671436 4.140505 45 H 3.270894 1.091644 2.153609 2.835535 4.200594 46 H 6.193764 4.166849 2.763164 2.157002 1.092804 47 H 6.798600 4.691781 3.503328 2.169101 1.092025 48 H 5.861952 4.237337 2.806156 2.166233 1.091378 16 17 18 19 20 16 C 0.000000 17 C 2.423168 0.000000 18 C 2.222983 1.367532 0.000000 19 C 7.717339 6.611515 5.690792 0.000000 20 C 3.585577 2.535632 1.467210 4.223703 0.000000 21 C 4.722241 3.020014 2.499876 3.709154 1.398101 22 C 5.969150 4.399507 3.766836 2.446410 2.417361 23 C 6.306102 5.207979 4.262762 1.428035 2.795676 24 C 5.511300 4.947033 3.753478 2.450678 2.417002 25 C 4.128898 3.768479 2.477908 3.714527 1.396755 26 C 3.827631 6.153534 5.729886 10.315177 6.763489 27 C 4.839137 7.167422 6.539223 10.561073 7.380764 28 C 6.080882 8.450170 7.881995 11.895348 8.752313 29 C 6.516161 8.883203 8.509137 12.931559 9.532018 30 C 5.806392 8.092056 7.909398 12.740402 9.069096 31 C 4.473550 6.732619 6.561752 11.497380 7.744469 32 H 7.019522 8.247978 7.649866 10.226400 8.025967 33 H 5.499200 7.130059 7.081907 11.660047 8.138137 34 H 2.446749 4.170443 3.199003 7.132263 3.822664 35 H 2.116521 4.248896 4.328639 9.786087 5.696890 36 H 3.481969 1.079837 2.208636 6.614196 2.939468 37 H 4.843875 2.717652 2.728516 4.572785 2.158539 38 H 6.865012 5.061054 4.643040 2.662214 3.401587 39 H 6.146373 5.889743 4.622730 2.671003 3.400429 40 H 3.731699 4.038527 2.672774 4.590560 2.144145 41 H 4.872694 7.091166 6.279879 9.808251 6.932541 42 H 7.576781 9.949017 9.582734 13.948322 10.599333 43 H 6.442915 8.634803 8.598157 13.625203 9.833374 44 H 3.046097 4.575943 4.643287 9.712466 5.848714 45 H 2.602187 3.795423 3.476756 8.038429 4.417705 46 H 2.746613 4.831130 4.112896 8.344830 4.938847 47 H 2.706858 4.602063 4.360327 9.223742 5.466859 48 H 3.430516 5.751980 5.358529 10.057153 6.425264 21 22 23 24 25 21 C 0.000000 22 C 1.380531 0.000000 23 C 2.405110 1.398050 0.000000 24 C 2.777327 2.415627 1.395848 0.000000 25 C 2.404843 2.779118 2.406318 1.383029 0.000000 26 C 8.058466 9.102455 9.048270 7.922014 6.701378 27 C 8.731587 9.643213 9.392035 8.155154 7.060616 28 C 10.106337 11.020814 10.747844 9.489814 8.417279 29 C 10.851582 11.866920 11.720336 10.515618 9.360227 30 C 10.325156 11.440078 11.455011 10.343434 9.099012 31 C 8.976516 10.112778 10.185939 9.125110 7.850582 32 H 8.938538 9.544876 9.326556 8.460755 7.775786 33 H 9.147560 10.224536 10.410276 9.543324 8.381462 34 H 5.173784 6.057979 5.881883 4.739199 3.547103 35 H 6.821610 8.080916 8.387775 7.507753 6.132788 36 H 2.907061 4.238693 5.282266 5.304210 4.308266 37 H 1.084984 2.128134 3.382435 3.862249 3.393774 38 H 2.145010 1.084342 2.151308 3.396462 3.863434 39 H 3.861643 3.397169 2.149891 1.084345 2.145869 40 H 3.385191 3.862719 3.390174 2.142558 1.083671 41 H 8.297857 9.093525 8.711454 7.424932 6.434167 42 H 11.925674 12.930796 12.755956 11.530745 10.396705 43 H 11.043145 12.211400 12.310357 11.244802 9.966932 44 H 6.837880 8.029530 8.366843 7.587384 6.313568 45 H 5.430432 6.503499 6.735594 5.955489 4.762350 46 H 6.288988 7.240805 7.093431 5.930503 4.727529 47 H 6.656778 7.773994 7.899479 6.929207 5.649674 48 H 7.735098 8.802878 8.768213 7.640970 6.386067 26 27 28 29 30 26 C 0.000000 27 C 1.390205 0.000000 28 C 2.398999 1.382953 0.000000 29 C 2.816689 2.424379 1.382138 0.000000 30 C 2.438162 2.783391 2.377754 1.387908 0.000000 31 C 1.390263 2.372168 2.711008 2.384375 1.379656 32 H 5.326709 5.309460 5.954874 6.578861 6.594395 33 H 3.370443 4.197994 4.632676 4.418344 3.633514 34 H 3.185204 3.586199 4.965831 5.848856 5.614616 35 H 2.714900 3.973557 4.909720 4.957672 4.015177 36 H 7.187385 8.229013 9.506652 9.904267 9.062688 37 H 8.378353 9.190052 10.550233 11.182131 10.532464 38 H 10.095484 10.680164 12.060367 12.878446 12.406520 39 H 8.137431 8.186654 9.469635 10.588910 10.558381 40 H 5.854415 6.100200 7.436167 8.427592 8.257237 41 H 2.142367 1.081583 2.145710 3.399589 3.864897 42 H 3.899404 3.397302 2.140476 1.083045 2.163080 43 H 3.404261 3.866604 3.376513 2.163985 1.083840 44 H 2.907158 4.180767 5.167116 5.248528 4.301632 45 H 3.451519 4.411643 5.657864 6.138621 5.492005 46 H 3.342368 3.647667 4.738025 5.460268 5.260110 47 H 3.996740 4.672171 5.573502 5.908704 5.387639 48 H 2.654041 3.104515 3.843386 4.195675 3.866493 31 32 33 34 35 31 C 0.000000 32 H 5.996530 0.000000 33 H 3.026721 4.156192 0.000000 34 H 4.420779 5.453586 5.267416 0.000000 35 H 2.768046 7.064892 4.441718 3.482080 0.000000 36 H 7.704866 9.008072 7.925233 5.202824 5.190193 37 H 9.163118 9.355156 9.231315 5.724525 6.860661 38 H 11.063606 10.359836 11.055727 7.094564 8.965188 39 H 9.415097 8.525457 9.915396 5.004013 8.030310 40 H 7.065936 7.267769 7.815112 2.712965 5.560461 41 H 3.359861 5.141294 4.854141 3.143191 4.466932 42 H 3.379786 7.292247 5.197873 6.898737 5.959127 43 H 2.131117 7.313048 3.933590 6.535752 4.487724 44 H 3.019017 5.141585 2.588149 3.576249 2.452473 45 H 4.175580 4.613009 3.735000 2.437148 3.244137 46 H 4.285727 7.517895 6.374920 2.483961 3.060923 47 H 4.434218 8.664087 6.722248 3.786247 2.524801 48 H 3.108225 7.745046 5.770561 3.615259 2.484771 36 37 38 39 40 36 H 0.000000 37 H 2.236943 0.000000 38 H 4.688934 2.454554 0.000000 39 H 6.326968 4.946536 4.289800 0.000000 40 H 4.785773 4.288407 4.947032 2.474702 0.000000 41 H 8.157342 8.866098 10.150357 7.353557 5.430923 42 H 10.966729 12.261611 13.947880 11.563109 9.444515 43 H 9.551773 11.166399 13.146977 11.513339 9.167983 44 H 5.400351 6.848866 8.852339 8.129868 5.867289 45 H 4.656612 5.611268 7.362904 6.487420 4.383992 46 H 5.873401 6.753002 8.269280 6.140900 3.839686 47 H 5.540459 6.871443 8.705938 7.328327 4.987511 48 H 6.778299 8.048829 9.800522 7.879908 5.528986 41 42 43 44 45 41 H 0.000000 42 H 4.280716 0.000000 43 H 4.948178 2.526855 0.000000 44 H 4.622209 6.263427 4.770201 0.000000 45 H 4.427069 7.200732 6.176246 1.778628 0.000000 46 H 3.463047 6.412070 6.103614 4.653233 4.312481 47 H 4.830294 6.812731 5.979653 4.781860 4.895770 48 H 3.438288 5.085392 4.590744 4.431083 4.769286 46 47 48 46 H 0.000000 47 H 1.775265 0.000000 48 H 1.774355 1.775241 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363676 0.0697918 0.0660034 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.2597389683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3129.2200411000 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.61D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.078523 -0.005528 -0.000526 Rot= 0.999998 0.000153 0.000519 -0.002141 Ang= 0.25 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53343016 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000100687 -0.000867771 0.000163288 2 9 0.001997394 0.001022905 0.000708679 3 9 -0.000199834 -0.000104440 0.000028641 4 8 -0.001181379 -0.005097175 0.003707207 5 7 -0.001357226 0.001198155 0.001010349 6 7 -0.000149893 0.000610837 0.001849019 7 7 -0.000109388 0.000410153 -0.000167666 8 7 0.000447907 -0.000341102 0.000096065 9 7 -0.003785977 -0.010661661 0.005121059 10 6 0.003167750 -0.000533641 -0.001123950 11 6 -0.001873246 0.000089771 -0.001914941 12 6 -0.000102070 -0.000962012 -0.000692241 13 6 0.000072899 -0.000206612 0.000409469 14 6 -0.001794909 0.000295030 -0.000379202 15 6 0.000845648 -0.002051251 -0.000084976 16 6 -0.000838414 0.000451081 -0.000258626 17 6 -0.001120579 -0.000059410 0.002897361 18 6 -0.000231716 -0.000358135 0.000366319 19 6 0.013893065 0.016872528 -0.006178143 20 6 -0.000661087 0.000304571 0.000136208 21 6 -0.002406083 0.001885069 0.001221710 22 6 -0.001002594 -0.001240614 0.001274911 23 6 -0.010048737 -0.005582372 0.001918618 24 6 0.002443070 -0.002323519 -0.001684381 25 6 0.001211078 0.000466432 -0.002059775 26 6 -0.000250489 0.000585426 0.000526556 27 6 0.002257282 -0.000960858 0.001186196 28 6 0.000610722 -0.000290359 -0.000102810 29 6 -0.000470707 0.000517778 -0.002259073 30 6 -0.001204088 0.001484204 -0.001349062 31 6 -0.001359778 0.000526510 0.001474741 32 1 -0.003165475 -0.000586517 -0.000613246 33 1 0.002028809 -0.000866814 0.001637305 34 1 0.001650085 0.005017141 -0.005348394 35 1 0.001599171 -0.001612142 0.000507798 36 1 0.001234438 0.000087383 -0.002622566 37 1 0.002480184 -0.000467864 -0.001057023 38 1 0.000393463 0.000268639 -0.002752916 39 1 -0.002305791 0.001051258 0.001129427 40 1 -0.000298554 -0.000078243 0.002926846 41 1 -0.001711843 0.001501631 -0.000793447 42 1 -0.000071744 -0.000359965 0.002397743 43 1 0.001871897 -0.001655402 0.001117542 44 1 0.001703067 -0.000480960 -0.000741764 45 1 -0.001322603 0.000888158 -0.002056936 46 1 -0.002490913 0.001618335 -0.001074231 47 1 0.001803762 0.001287524 -0.000495475 48 1 -0.000095882 -0.000691681 0.001997790 ------------------------------------------------------------------- Cartesian Forces: Max 0.016872528 RMS 0.002802453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026407027 RMS 0.001985412 Search for a local minimum. Step number 5 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 3.04D-03 DEPred=-3.00D-03 R=-1.01D+00 Trust test=-1.01D+00 RLast= 4.79D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00399 0.00454 0.00598 Eigenvalues --- 0.00976 0.01163 0.01192 0.01332 0.01450 Eigenvalues --- 0.01493 0.01555 0.01758 0.01804 0.02043 Eigenvalues --- 0.02065 0.02119 0.02149 0.02154 0.02172 Eigenvalues --- 0.02176 0.02183 0.02197 0.02204 0.02213 Eigenvalues --- 0.02218 0.02233 0.02243 0.02269 0.02271 Eigenvalues --- 0.02319 0.02331 0.02356 0.02387 0.02473 Eigenvalues --- 0.02529 0.02544 0.04104 0.04111 0.04667 Eigenvalues --- 0.04945 0.05404 0.05622 0.05742 0.05763 Eigenvalues --- 0.05952 0.06964 0.08343 0.09564 0.12882 Eigenvalues --- 0.15840 0.15957 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16018 0.16525 Eigenvalues --- 0.16873 0.17381 0.17695 0.22004 0.22090 Eigenvalues --- 0.22384 0.22959 0.23127 0.23355 0.23685 Eigenvalues --- 0.23967 0.23986 0.24525 0.24744 0.24976 Eigenvalues --- 0.24992 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25014 0.25275 0.26142 0.27914 0.29619 Eigenvalues --- 0.29861 0.31095 0.31914 0.34769 0.35781 Eigenvalues --- 0.37362 0.37994 0.39140 0.41964 0.42411 Eigenvalues --- 0.42720 0.42744 0.43978 0.45730 0.45869 Eigenvalues --- 0.45876 0.46602 0.46645 0.47099 0.47324 Eigenvalues --- 0.47695 0.47747 0.48492 0.48987 0.49707 Eigenvalues --- 0.49879 0.50519 0.50587 0.51602 0.52473 Eigenvalues --- 0.52791 0.54448 0.54890 0.57989 0.59533 Eigenvalues --- 0.60886 0.61991 0.62245 0.63106 0.63728 Eigenvalues --- 0.64966 0.66253 0.67735 0.68956 0.75041 Eigenvalues --- 0.78787 1.26049 1.38418 RFO step: Lambda=-1.86280496D-03 EMin= 2.29780653D-03 Quartic linear search produced a step of -0.69353. Iteration 1 RMS(Cart)= 0.06328009 RMS(Int)= 0.00773737 Iteration 2 RMS(Cart)= 0.01564790 RMS(Int)= 0.00095641 Iteration 3 RMS(Cart)= 0.00096595 RMS(Int)= 0.00003483 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00003482 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27566 0.00011 -0.00171 0.00249 0.00078 3.27644 R2 3.23854 -0.00012 0.00026 -0.00182 -0.00156 3.23697 R3 2.56871 -0.00089 0.00032 -0.00097 -0.00065 2.56806 R4 2.53177 -0.00014 0.00159 -0.00082 0.00077 2.53254 R5 2.64703 0.00009 -0.00139 0.00373 0.00234 2.64937 R6 1.84804 -0.00737 0.00228 -0.01271 -0.01043 1.83761 R7 2.54626 0.00001 -0.00085 0.00242 0.00156 2.54782 R8 2.54447 -0.00046 -0.00054 0.00018 -0.00039 2.54407 R9 2.72042 -0.00096 0.00145 -0.00179 -0.00034 2.72008 R10 2.49111 0.00004 0.00068 -0.00087 -0.00016 2.49095 R11 2.56266 0.00021 -0.00051 0.00105 0.00055 2.56321 R12 2.48327 -0.00021 -0.00046 0.00147 0.00100 2.48427 R13 2.45528 0.00080 -0.00004 0.00077 0.00072 2.45601 R14 2.60043 0.00062 -0.00022 0.00165 0.00144 2.60187 R15 2.19004 0.00262 0.00092 -0.00107 -0.00015 2.18989 R16 2.04369 -0.00328 -0.00029 -0.00867 -0.00896 2.03474 R17 2.04427 -0.00270 -0.00078 -0.00823 -0.00901 2.03525 R18 2.92593 -0.00193 -0.00488 0.00542 0.00054 2.92647 R19 2.06177 -0.00169 -0.00144 -0.00693 -0.00836 2.05341 R20 2.06291 -0.00240 -0.00193 -0.00579 -0.00772 2.05519 R21 2.95018 0.00175 0.00175 -0.00065 0.00111 2.95129 R22 2.86954 -0.00202 -0.00637 0.00816 0.00179 2.87133 R23 2.88881 -0.00033 -0.00209 0.00312 0.00103 2.88984 R24 2.82859 0.00085 0.00160 -0.00035 0.00125 2.82984 R25 2.06453 -0.00230 -0.00411 -0.00331 -0.00741 2.05712 R26 2.06510 -0.00314 0.00192 -0.01118 -0.00926 2.05584 R27 2.06363 -0.00226 0.00150 -0.00927 -0.00777 2.05585 R28 2.06241 -0.00211 -0.00223 -0.00552 -0.00775 2.05466 R29 2.58426 -0.00022 0.00052 -0.00091 -0.00038 2.58388 R30 2.04060 -0.00290 0.00147 -0.00987 -0.00839 2.03220 R31 2.77262 -0.00030 0.00025 -0.00089 -0.00064 2.77198 R32 2.69860 0.00267 -0.00074 0.00464 0.00390 2.70250 R33 2.64203 -0.00028 0.00105 -0.00170 -0.00065 2.64138 R34 2.63948 0.00040 -0.00186 0.00331 0.00145 2.64093 R35 2.60883 0.00032 0.00098 -0.00081 0.00017 2.60900 R36 2.05032 -0.00267 -0.00100 -0.00709 -0.00809 2.04223 R37 2.64193 0.00018 -0.00097 0.00146 0.00049 2.64242 R38 2.04911 -0.00279 -0.00083 -0.00757 -0.00840 2.04071 R39 2.63777 -0.00015 -0.00170 0.00271 0.00101 2.63878 R40 2.61355 -0.00048 0.00187 -0.00281 -0.00093 2.61261 R41 2.04912 -0.00277 -0.00113 -0.00727 -0.00839 2.04072 R42 2.04784 -0.00292 -0.00023 -0.00845 -0.00867 2.03917 R43 2.62711 -0.00003 -0.00082 0.00187 0.00104 2.62815 R44 2.62722 -0.00109 -0.00182 0.00158 -0.00026 2.62695 R45 2.61340 -0.00003 -0.00025 0.00032 0.00009 2.61349 R46 2.04390 -0.00240 0.00183 -0.00980 -0.00798 2.03592 R47 2.61186 0.00053 -0.00007 -0.00011 -0.00017 2.61170 R48 2.62277 0.00001 0.00141 -0.00203 -0.00061 2.62216 R49 2.04666 -0.00240 0.00180 -0.00969 -0.00789 2.03877 R50 2.60717 0.00010 0.00100 -0.00117 -0.00018 2.60699 R51 2.04816 -0.00273 -0.00183 -0.00700 -0.00883 2.03933 A1 1.55903 0.00050 0.00159 -0.00190 -0.00030 1.55872 A2 1.87358 -0.00072 0.00129 -0.00097 0.00032 1.87389 A3 1.91552 0.00034 0.00036 -0.00038 0.00019 1.91571 A4 2.11987 0.00059 0.00138 -0.00188 -0.00031 2.11955 A5 2.24750 -0.00091 -0.00394 0.00411 0.00037 2.24787 A6 1.78186 -0.00053 -0.00144 0.00142 0.00006 1.78192 A7 1.78434 -0.00039 -0.00147 0.00200 0.00058 1.78491 A8 1.96092 0.00001 0.00144 -0.00365 -0.00221 1.95871 A9 2.01520 0.00039 0.00142 -0.00191 -0.00039 2.01481 A10 2.11993 -0.00023 -0.00095 0.00040 -0.00055 2.11938 A11 2.14804 -0.00015 -0.00052 0.00145 0.00094 2.14898 A12 1.92783 0.00020 0.00079 -0.00134 -0.00052 1.92731 A13 2.13877 -0.00038 0.00016 -0.00141 -0.00121 2.13756 A14 2.21654 0.00018 -0.00119 0.00292 0.00177 2.21831 A15 1.97701 -0.00160 -0.00075 0.00036 -0.00038 1.97663 A16 1.89145 0.00010 -0.00182 -0.00208 -0.00386 1.88759 A17 1.86896 0.00104 0.00064 0.00427 0.00492 1.87389 A18 1.93305 -0.00025 -0.00690 0.00746 0.00056 1.93361 A19 1.88632 0.00102 0.00549 -0.00360 0.00187 1.88819 A20 1.90504 -0.00023 0.00379 -0.00687 -0.00309 1.90195 A21 1.90600 0.00219 0.00765 -0.00616 0.00154 1.90754 A22 1.92864 -0.00150 0.00222 -0.00320 -0.00096 1.92768 A23 1.86852 0.00008 -0.00387 0.00530 0.00143 1.86995 A24 1.90024 0.00078 0.00034 -0.00076 -0.00042 1.89982 A25 1.94925 -0.00409 -0.01374 0.01177 -0.00198 1.94727 A26 1.91129 0.00248 0.00735 -0.00695 0.00041 1.91169 A27 1.94031 -0.00063 -0.00169 0.00228 0.00059 1.94090 A28 1.90728 0.00106 0.00265 -0.00178 0.00088 1.90815 A29 1.87906 0.00014 0.00314 -0.00474 -0.00160 1.87747 A30 1.92149 -0.00042 -0.00105 0.00106 0.00001 1.92150 A31 1.91850 0.00012 -0.00038 0.00010 -0.00027 1.91823 A32 1.89621 -0.00025 -0.00262 0.00298 0.00036 1.89657 A33 1.91312 0.00044 -0.00389 0.00927 0.00539 1.91850 A34 1.93061 -0.00002 -0.00174 0.00269 0.00096 1.93157 A35 1.92731 0.00013 -0.00134 0.00246 0.00112 1.92842 A36 1.89700 -0.00009 -0.00151 -0.00056 -0.00206 1.89494 A37 1.89639 -0.00031 0.00150 -0.00509 -0.00359 1.89281 A38 1.89878 -0.00016 0.00706 -0.00908 -0.00202 1.89676 A39 1.98653 -0.00053 -0.00147 0.00254 0.00110 1.98763 A40 2.14633 0.00018 -0.00349 0.00508 0.00162 2.14795 A41 2.14996 0.00036 0.00517 -0.00798 -0.00278 2.14717 A42 1.93161 -0.00011 -0.00129 0.00171 0.00043 1.93204 A43 2.10735 -0.00009 0.00230 -0.00307 -0.00077 2.10657 A44 2.24419 0.00020 -0.00100 0.00131 0.00031 2.24450 A45 1.98666 0.00014 -0.00028 0.00125 0.00098 1.98764 A46 2.08258 0.00022 -0.00355 0.00663 0.00308 2.08566 A47 2.21393 -0.00036 0.00383 -0.00789 -0.00406 2.20987 A48 2.12011 -0.00001 0.00339 -0.00692 -0.00353 2.11658 A49 2.09076 0.00011 -0.00445 0.00807 0.00362 2.09438 A50 2.07232 -0.00010 0.00103 -0.00114 -0.00009 2.07222 A51 2.11031 -0.00035 -0.00073 0.00052 -0.00020 2.11011 A52 2.09839 0.00003 -0.00016 -0.00094 -0.00110 2.09729 A53 2.07448 0.00032 0.00089 0.00041 0.00130 2.07578 A54 2.09263 0.00034 -0.00120 0.00183 0.00063 2.09326 A55 2.10307 -0.00031 -0.00082 -0.00012 -0.00095 2.10212 A56 2.08748 -0.00003 0.00203 -0.00170 0.00032 2.08780 A57 2.09284 0.00258 0.00021 0.00200 0.00222 2.09506 A58 2.10160 -0.00243 -0.00248 0.00090 -0.00157 2.10003 A59 2.08874 -0.00015 0.00225 -0.00292 -0.00065 2.08809 A60 2.09401 -0.00014 -0.00111 0.00116 0.00006 2.09407 A61 2.08840 -0.00003 0.00167 -0.00147 0.00020 2.08859 A62 2.10076 0.00017 -0.00055 0.00032 -0.00024 2.10052 A63 2.10833 0.00040 -0.00041 0.00068 0.00027 2.10861 A64 2.07862 -0.00006 0.00250 -0.00164 0.00085 2.07948 A65 2.09620 -0.00034 -0.00209 0.00097 -0.00112 2.09508 A66 2.10175 0.00084 0.00277 -0.00349 -0.00059 2.10116 A67 2.13739 -0.00187 -0.00449 0.00484 0.00047 2.13786 A68 2.04400 0.00104 0.00161 -0.00154 0.00012 2.04413 A69 2.09061 -0.00040 -0.00385 0.00473 0.00089 2.09150 A70 2.08812 0.00003 0.00352 -0.00433 -0.00079 2.08733 A71 2.10443 0.00037 0.00034 -0.00050 -0.00012 2.10430 A72 2.07102 0.00019 -0.00289 0.00377 0.00087 2.07189 A73 2.07391 0.00020 -0.00140 0.00212 0.00072 2.07462 A74 2.13825 -0.00038 0.00429 -0.00589 -0.00159 2.13667 A75 2.06421 0.00022 -0.00191 0.00266 0.00076 2.06497 A76 2.09495 -0.00011 0.00512 -0.00530 -0.00020 2.09475 A77 2.12403 -0.00011 -0.00321 0.00267 -0.00056 2.12347 A78 2.07660 0.00006 -0.00187 0.00289 0.00101 2.07760 A79 2.12443 0.00008 0.00444 -0.00392 0.00054 2.12497 A80 2.08215 -0.00014 -0.00263 0.00107 -0.00154 2.08061 A81 2.07702 -0.00071 -0.00324 0.00361 0.00049 2.07751 A82 2.05346 0.00124 0.00117 -0.00060 0.00070 2.05417 A83 2.15268 -0.00053 0.00161 -0.00286 -0.00119 2.15149 A84 2.85519 0.02641 0.25832 0.05335 0.31167 3.16686 A85 3.16798 -0.00277 -0.01969 -0.01749 -0.03718 3.13079 D1 -0.00691 0.00024 0.00778 -0.00894 -0.00116 -0.00806 D2 -3.12001 0.00001 -0.00384 0.00510 0.00121 -3.11879 D3 0.00728 -0.00019 -0.00422 0.00408 -0.00015 0.00713 D4 -3.12574 -0.00000 -0.00640 0.00931 0.00292 -3.12282 D5 1.31891 0.00083 0.04702 -0.08703 -0.04005 1.27887 D6 -0.77089 -0.00059 0.04032 -0.08025 -0.03990 -0.81079 D7 -2.85112 -0.00279 0.03254 -0.07325 -0.04071 -2.89183 D8 0.00604 -0.00076 -0.02490 0.03283 0.00793 0.01397 D9 -3.11140 -0.00133 0.01544 -0.04168 -0.02640 -3.13781 D10 -0.00261 0.00048 0.02134 -0.03052 -0.00921 -0.01182 D11 3.12989 0.00019 0.00812 -0.01255 -0.00442 3.12547 D12 3.11255 0.00113 -0.02245 0.05089 0.02836 3.14091 D13 -0.03813 0.00084 -0.03567 0.06886 0.03315 -0.00498 D14 -1.44631 -0.00074 -0.03919 0.05531 0.01612 -1.43019 D15 2.68449 0.00060 -0.02854 0.04702 0.01847 2.70297 D16 0.63153 0.00026 -0.03240 0.05389 0.02149 0.65302 D17 1.72445 -0.00145 0.00922 -0.03456 -0.02534 1.69911 D18 -0.42794 -0.00011 0.01987 -0.04285 -0.02298 -0.45092 D19 -2.48091 -0.00045 0.01601 -0.03597 -0.01996 -2.50086 D20 -0.00780 0.00083 0.02162 -0.02602 -0.00442 -0.01223 D21 3.13867 0.00011 0.00926 -0.01420 -0.00494 3.13373 D22 0.00636 -0.00056 -0.00956 0.00870 -0.00083 0.00554 D23 -3.14019 0.00018 0.00304 -0.00334 -0.00030 -3.14050 D24 -0.00200 0.00003 -0.00735 0.01331 0.00594 0.00395 D25 -3.13400 0.00034 0.00657 -0.00564 0.00089 -3.13310 D26 0.00452 -0.00022 -0.00910 0.01122 0.00211 0.00663 D27 3.11755 0.00001 0.00249 -0.00262 -0.00017 3.11738 D28 0.00130 0.00006 0.00578 -0.00801 -0.00225 -0.00095 D29 3.13926 -0.00001 0.00851 -0.01277 -0.00426 3.13500 D30 1.21935 0.00035 0.01692 -0.03741 -0.02045 1.19890 D31 -2.95659 0.00032 0.02454 -0.04551 -0.02096 -2.97755 D32 -0.84391 0.00133 0.02523 -0.04720 -0.02199 -0.86591 D33 -2.93451 -0.00086 0.00897 -0.03432 -0.02534 -2.95985 D34 -0.82727 -0.00089 0.01659 -0.04241 -0.02584 -0.85311 D35 1.28541 0.00012 0.01727 -0.04411 -0.02687 1.25854 D36 -0.84846 -0.00066 0.01290 -0.04055 -0.02762 -0.87608 D37 1.25878 -0.00069 0.02052 -0.04864 -0.02812 1.23066 D38 -2.91173 0.00033 0.02120 -0.05034 -0.02915 -2.94088 D39 -0.98724 0.00064 -0.01404 0.04640 0.03238 -0.95486 D40 1.13718 0.00042 -0.01468 0.04802 0.03337 1.17055 D41 -3.08951 0.00077 -0.01457 0.04793 0.03337 -3.05614 D42 -3.08051 -0.00163 -0.02507 0.05641 0.03134 -3.04917 D43 -0.95609 -0.00186 -0.02570 0.05803 0.03233 -0.92376 D44 1.10040 -0.00150 -0.02559 0.05794 0.03234 1.13274 D45 1.06691 0.00135 -0.01294 0.04675 0.03380 1.10071 D46 -3.09186 0.00113 -0.01357 0.04837 0.03479 -3.05707 D47 -1.03537 0.00149 -0.01346 0.04827 0.03480 -1.00057 D48 0.01263 0.00072 0.03679 0.00405 0.04087 0.05350 D49 -3.13921 0.00151 0.05960 -0.01844 0.04122 -3.09798 D50 2.09817 0.00109 0.03590 0.00666 0.04250 2.14067 D51 -1.05366 0.00188 0.05871 -0.01582 0.04285 -1.01081 D52 -2.07877 0.00109 0.03231 0.00866 0.04096 -2.03781 D53 1.05258 0.00188 0.05512 -0.01383 0.04131 1.09389 D54 1.01068 0.00020 0.00178 -0.00236 -0.00058 1.01011 D55 3.10222 0.00035 -0.00362 0.00455 0.00092 3.10314 D56 -1.07804 0.00023 0.00320 -0.00346 -0.00025 -1.07829 D57 -1.10543 -0.00044 0.00026 -0.00234 -0.00209 -1.10751 D58 0.98610 -0.00029 -0.00515 0.00456 -0.00059 0.98552 D59 3.08903 -0.00041 0.00168 -0.00344 -0.00176 3.08727 D60 3.08950 0.00005 0.00438 -0.00675 -0.00237 3.08714 D61 -1.10215 0.00021 -0.00103 0.00016 -0.00087 -1.10302 D62 1.00078 0.00008 0.00580 -0.00785 -0.00204 0.99874 D63 2.11627 0.00068 -0.00773 0.02663 0.01890 2.13517 D64 -0.99418 0.00044 -0.02038 0.04179 0.02141 -0.97277 D65 -2.03117 0.00032 -0.00877 0.02899 0.02022 -2.01096 D66 1.14156 0.00008 -0.02143 0.04415 0.02273 1.16429 D67 0.07057 0.00006 -0.01148 0.03161 0.02012 0.09068 D68 -3.03988 -0.00018 -0.02414 0.04677 0.02263 -3.01725 D69 -0.00645 0.00012 0.00018 0.00116 0.00134 -0.00511 D70 3.13910 0.00019 -0.00280 0.00630 0.00350 -3.14058 D71 3.12571 -0.00009 0.00258 -0.00463 -0.00204 3.12367 D72 -0.01192 -0.00002 -0.00040 0.00052 0.00012 -0.01180 D73 3.07324 -0.00004 0.00283 -0.00667 -0.00384 3.06940 D74 -0.06636 -0.00011 0.00850 -0.01627 -0.00778 -0.07414 D75 -0.07251 -0.00012 0.00596 -0.01208 -0.00612 -0.07862 D76 3.07108 -0.00018 0.01163 -0.02168 -0.01005 3.06103 D77 -3.13194 -0.00033 0.01403 -0.02512 -0.01111 3.14013 D78 0.00910 -0.00037 0.01603 -0.02982 -0.01380 -0.00470 D79 0.00768 -0.00027 0.00839 -0.01561 -0.00722 0.00046 D80 -3.13447 -0.00031 0.01039 -0.02031 -0.00991 3.13881 D81 3.13108 0.00025 -0.01332 0.02328 0.00995 3.14104 D82 -0.01771 0.00027 -0.01354 0.02426 0.01071 -0.00700 D83 -0.00857 0.00019 -0.00782 0.01394 0.00612 -0.00245 D84 3.12582 0.00021 -0.00805 0.01493 0.00688 3.13270 D85 -0.00218 0.00036 0.00035 0.00367 0.00402 0.00183 D86 -3.14103 -0.00007 -0.00337 0.00300 -0.00037 -3.14141 D87 3.13995 0.00040 -0.00163 0.00831 0.00667 -3.13656 D88 0.00110 -0.00003 -0.00535 0.00764 0.00229 0.00339 D89 -3.14139 -0.00080 -0.01851 0.01736 -0.00114 3.14065 D90 -0.00255 -0.00038 -0.00975 0.01013 0.00038 -0.00217 D91 -0.00252 -0.00037 -0.01482 0.01803 0.00321 0.00069 D92 3.13632 0.00005 -0.00606 0.01079 0.00473 3.14106 D93 3.14049 0.00074 0.01910 -0.01903 0.00008 3.14057 D94 0.00550 0.00038 0.01718 -0.02132 -0.00414 0.00136 D95 0.00166 0.00031 0.01031 -0.01176 -0.00146 0.00021 D96 -3.13333 -0.00006 0.00840 -0.01406 -0.00567 -3.13900 D97 0.00398 -0.00022 -0.00146 -0.00039 -0.00186 0.00212 D98 -3.13034 -0.00023 -0.00125 -0.00137 -0.00263 -3.13298 D99 3.13892 0.00015 0.00047 0.00192 0.00239 3.14131 D100 0.00460 0.00013 0.00068 0.00093 0.00161 0.00621 D101 3.13638 0.00006 0.00760 -0.00912 -0.00160 3.13477 D102 -0.01400 0.00032 0.01810 -0.02191 -0.00389 -0.01789 D103 0.00449 -0.00067 -0.01410 0.01215 -0.00194 0.00255 D104 3.13730 -0.00042 -0.00360 -0.00064 -0.00422 3.13308 D105 0.01802 0.00088 0.01427 -0.01528 -0.00104 0.01698 D106 -3.13120 -0.00026 -0.00860 0.00872 0.00004 -3.13116 D107 -3.13349 0.00165 0.03634 -0.03708 -0.00071 -3.13420 D108 0.00048 0.00051 0.01347 -0.01307 0.00037 0.00085 D109 3.13770 0.00031 0.00391 -0.00190 0.00201 3.13971 D110 -0.00726 0.00036 0.00556 -0.00373 0.00182 -0.00545 D111 0.00497 0.00006 -0.00668 0.01103 0.00433 0.00929 D112 -3.13999 0.00011 -0.00502 0.00920 0.00413 -3.13586 D113 -3.14024 0.00022 0.00626 -0.00646 -0.00021 -3.14045 D114 0.00518 -0.00024 0.00714 -0.01306 -0.00592 -0.00074 D115 0.00472 0.00017 0.00460 -0.00463 -0.00002 0.00471 D116 -3.13304 -0.00029 0.00549 -0.01123 -0.00573 -3.13876 D117 0.00034 -0.00034 -0.00557 0.00401 -0.00155 -0.00121 D118 3.13717 -0.00053 -0.01275 0.01332 0.00058 3.13775 D119 3.13803 0.00013 -0.00645 0.01070 0.00426 -3.14089 D120 -0.00833 -0.00006 -0.01363 0.02001 0.00639 -0.00193 D121 3.13114 -0.00114 -0.02624 0.02872 0.00246 3.13360 D122 -0.00292 -0.00000 -0.00356 0.00500 0.00140 -0.00152 D123 -0.00580 -0.00095 -0.01930 0.01965 0.00038 -0.00542 D124 -3.13986 0.00018 0.00338 -0.00407 -0.00069 -3.14055 Item Value Threshold Converged? Maximum Force 0.026407 0.000002 NO RMS Force 0.001985 0.000001 NO Maximum Displacement 0.376354 0.000006 NO RMS Displacement 0.070509 0.000004 NO Predicted change in Energy=-1.756536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.785171 8.341387 6.765110 2 9 0 -1.819054 10.905967 2.950197 3 9 0 2.325962 9.241769 -0.105184 4 8 0 1.204851 8.371411 4.463743 5 7 0 1.069502 11.305470 4.971767 6 7 0 2.317450 11.119721 5.447048 7 7 0 2.176981 13.069707 4.310719 8 7 0 -0.466095 7.305328 6.503689 9 7 0 3.472332 3.802058 12.003565 10 6 0 2.936002 12.207007 5.031438 11 6 0 1.009321 12.466015 4.292101 12 6 0 0.027604 10.338858 5.199796 13 6 0 0.068004 9.150760 4.207315 14 6 0 -1.228939 8.299322 4.386382 15 6 0 -1.185835 7.037572 3.523427 16 6 0 -1.384510 7.930610 5.829406 17 6 0 -2.063220 7.602884 8.131690 18 6 0 -0.828849 7.106091 7.816862 19 6 0 2.760412 4.380943 11.295769 20 6 0 0.089384 6.406163 8.721658 21 6 0 -0.202917 6.258724 10.080533 22 6 0 0.666083 5.596986 10.924962 23 6 0 1.858129 5.065807 10.422826 24 6 0 2.159862 5.207000 9.066762 25 6 0 1.281926 5.869359 8.228959 26 6 0 0.167628 9.628152 2.768262 27 6 0 1.223072 9.216009 1.961800 28 6 0 1.298135 9.651087 0.651167 29 6 0 0.350678 10.488170 0.092881 30 6 0 -0.707909 10.906049 0.886713 31 6 0 -0.776053 10.472427 2.194579 32 1 0 3.974942 12.381686 5.253818 33 1 0 0.108175 12.809095 3.812325 34 1 0 1.041008 7.881320 5.287494 35 1 0 -2.073124 8.920645 4.092586 36 1 0 -2.581389 7.565300 9.073265 37 1 0 -1.117389 6.666979 10.486721 38 1 0 0.432769 5.487208 11.973621 39 1 0 3.079202 4.794853 8.677997 40 1 0 1.510386 5.972065 7.179353 41 1 0 1.981488 8.567630 2.368149 42 1 0 0.446057 10.801766 -0.934992 43 1 0 -1.476692 11.562326 0.508727 44 1 0 -0.928343 10.852818 5.147373 45 1 0 0.163351 9.946271 6.204900 46 1 0 -0.311227 6.443264 3.779157 47 1 0 -2.075254 6.431988 3.683902 48 1 0 -1.128088 7.298986 2.469623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.697234 0.000000 3 F 8.610187 5.411660 0.000000 4 O 4.606242 4.225967 4.784298 0.000000 5 N 5.182699 3.548253 5.622542 2.980790 0.000000 6 N 5.957614 4.836385 5.861234 3.123776 1.348247 7 N 7.280385 4.743531 5.845981 4.800254 2.185413 8 N 2.553405 5.236640 7.431190 2.844287 4.550382 9 N 9.338269 12.666008 13.323905 9.103262 10.560349 10 C 7.119021 5.351152 5.962354 4.246288 2.073681 11 C 6.125887 3.497736 5.609404 4.102862 1.346266 12 C 3.788377 2.965207 5.884630 2.408015 1.439405 13 C 3.916377 2.867417 4.868707 1.401985 2.496029 14 C 2.842881 3.034050 5.805144 2.436086 3.829155 15 C 3.842697 3.961571 5.509812 2.894598 5.039760 16 C 1.733820 4.163102 7.120822 2.960427 4.259976 17 C 1.712933 6.149621 9.476126 4.972400 5.788627 18 C 2.541522 6.253318 8.790493 4.120725 5.416002 19 C 8.183244 11.541058 12.401537 8.063510 9.528969 20 C 3.979477 7.563077 9.537090 4.820405 6.247041 21 C 4.690155 8.663167 10.910666 6.163894 7.293023 22 C 6.061952 9.897376 11.734724 7.052308 8.257727 23 C 6.757851 10.171988 11.335631 6.845763 8.322822 24 C 6.290893 9.258637 10.021554 5.666862 7.426251 25 C 4.979463 7.927725 9.051028 4.521400 6.340799 26 C 5.133184 2.369139 3.614470 2.351570 2.912422 27 C 6.316863 3.617654 2.342958 2.640719 3.667333 28 C 7.467865 4.071502 1.340163 4.022687 4.632152 29 C 7.678598 3.612001 2.344033 4.930995 4.998821 30 C 6.741517 2.343632 3.599730 4.783114 4.472850 31 C 5.428411 1.358958 4.052891 3.672513 3.436976 32 H 8.019174 6.407403 6.426283 4.937604 3.111170 33 H 6.086937 2.842424 5.743803 4.617368 2.128225 34 H 4.127307 4.774034 5.708143 0.972419 3.438792 35 H 2.825762 2.304584 6.089036 3.344328 4.041837 36 H 2.443648 7.016635 10.542133 6.019395 6.643806 37 H 4.408574 8.675283 11.431302 6.676388 7.530791 38 H 6.755003 10.763635 12.789779 8.081647 9.125983 39 H 7.115330 9.702903 9.873536 5.836515 7.756492 40 H 4.923119 7.301666 8.026245 3.636585 5.789043 41 H 6.488874 4.500080 2.586601 2.243475 3.886684 42 H 8.705508 4.498475 2.579963 5.968980 5.960888 43 H 7.157436 2.551234 4.496893 5.745847 5.144687 44 H 3.517410 2.371449 6.385557 3.342940 2.055995 45 H 3.403421 3.929890 6.707486 2.568372 2.046740 46 H 4.317312 4.782931 5.465757 2.546546 5.193243 47 H 3.693729 4.540975 6.451570 3.889550 5.941289 48 H 4.720565 3.703876 4.725939 3.251032 5.209802 6 7 8 9 10 6 N 0.000000 7 N 2.261288 0.000000 8 N 4.838823 6.709920 0.000000 9 N 9.892920 12.113923 7.617923 0.000000 10 C 1.318154 1.356392 6.145587 10.933498 0.000000 11 C 2.203999 1.314619 5.805227 11.857371 2.079857 12 C 2.431929 3.587174 3.338589 10.044261 3.460796 13 C 3.236318 4.451587 2.994030 10.048860 4.271445 14 C 4.653659 5.861961 2.460273 10.017426 5.747420 15 C 5.712904 6.950900 3.077609 10.201951 6.781349 16 C 4.901136 6.434356 1.299662 8.874351 6.131162 17 C 6.226212 7.903498 2.299943 7.751131 7.470056 18 C 5.623561 7.542729 1.376848 6.851662 6.924740 19 C 8.933917 11.163599 6.475061 1.158841 10.025964 20 C 6.156702 8.259374 2.456917 5.384851 7.441153 21 C 7.172916 9.238191 3.736102 4.820862 8.410009 22 C 7.952053 10.093194 4.873183 3.501455 9.142129 23 C 7.849791 10.075810 5.077116 2.588715 9.012526 24 C 6.934510 9.189255 4.227052 3.510164 8.117040 25 C 6.031388 8.246135 2.845020 4.829002 7.288751 26 C 3.744650 4.273285 4.444157 11.408561 4.408667 27 C 4.119313 4.612846 5.208910 11.627858 4.615504 28 C 5.118239 5.084452 6.547298 12.954352 5.329363 29 C 5.738829 5.271610 7.203892 14.011182 5.833322 30 C 5.476779 4.972707 6.676382 13.839274 5.670037 31 C 4.535119 4.465906 5.356773 12.599953 4.983562 32 H 2.092170 2.143705 6.859621 10.928025 1.076737 33 H 3.226019 2.143892 6.153428 12.630941 3.137730 34 H 3.484537 5.400359 2.020460 8.225408 4.729496 35 H 5.093883 5.943542 3.317409 10.933234 6.064072 36 H 7.055634 8.696116 3.338379 7.706892 8.265798 37 H 7.551380 9.486348 4.086101 5.619087 8.768238 38 H 8.824590 10.920469 5.833839 3.475568 9.980771 39 H 7.143056 9.400018 4.857904 3.492792 8.261836 40 H 5.490956 7.684395 2.478021 5.641913 6.746882 41 H 4.013186 4.907187 4.968577 10.852398 4.609693 42 H 6.658351 5.971359 8.269889 15.018672 6.616102 43 H 6.243271 5.484220 7.421786 14.725689 6.351567 44 H 3.270507 3.906101 3.825958 10.774346 4.096393 45 H 2.567385 4.171148 2.731311 9.073325 3.765041 46 H 5.617922 7.098132 2.861854 9.430386 6.733011 47 H 6.661785 7.907827 3.362040 10.339682 7.763980 48 H 5.944309 6.900314 4.088027 11.148472 6.867925 11 12 13 14 15 11 C 0.000000 12 C 2.512464 0.000000 13 C 3.447344 1.548622 0.000000 14 C 4.730753 2.529871 1.561753 0.000000 15 C 5.905723 3.896298 2.550564 1.529236 0.000000 16 C 5.353842 2.861840 2.495945 1.497487 2.480832 17 C 6.916140 4.522510 4.726389 3.899792 4.724983 18 C 6.673199 4.246566 4.244272 3.654048 4.308795 19 C 10.839099 8.951306 8.958036 8.888659 9.112620 20 C 7.562345 5.279528 5.283234 4.910870 5.389477 21 C 8.573560 6.365707 6.552249 6.135155 6.675955 22 C 9.554904 7.461268 7.623240 7.324394 7.764509 23 C 9.647245 7.644340 7.650096 7.511609 7.794567 24 C 8.764384 6.770223 6.598738 6.553807 6.728539 25 C 7.686939 5.543065 5.330556 5.193704 5.440275 26 C 3.329263 2.537138 1.519441 2.516844 3.018815 27 C 4.004813 3.629677 2.526020 3.568091 3.603762 28 C 4.611250 4.772558 3.796016 4.707994 4.609821 29 C 4.688190 5.119302 4.335566 5.071528 5.102563 30 C 4.120562 4.411958 3.835293 4.394790 4.705931 31 C 3.400228 3.113685 2.551537 3.119534 3.705670 32 H 3.118802 4.444946 5.176700 6.670721 7.628069 33 H 1.077011 2.834367 3.679816 4.738720 5.921858 34 H 4.691613 2.659731 1.930026 2.477779 2.963558 35 H 4.702225 2.765917 2.156512 1.088579 2.158052 36 H 7.731088 5.431687 5.762850 4.933029 5.746892 37 H 8.747858 6.537987 6.856039 6.315942 6.973484 38 H 10.394321 8.341905 8.594777 8.260476 8.742385 39 H 9.075639 7.221227 6.930241 7.018501 7.056198 40 H 7.124512 5.018582 4.584493 4.552001 4.665909 41 H 4.454672 3.869514 2.717350 3.801592 3.702389 42 H 5.514479 6.166442 5.414061 6.114316 6.058855 43 H 4.616365 5.076013 4.677744 5.073932 5.444852 44 H 2.662411 1.086617 2.184815 2.681381 4.154468 45 H 3.274686 1.087559 2.152272 2.820979 4.179848 46 H 6.187122 4.160369 2.767249 2.157746 1.087905 47 H 6.803969 4.688665 3.501319 2.167179 1.087911 48 H 5.881167 4.246209 2.807005 2.164442 1.087279 16 17 18 19 20 16 C 0.000000 17 C 2.422512 0.000000 18 C 2.222290 1.367330 0.000000 19 C 7.724095 6.607551 5.693156 0.000000 20 C 3.586282 2.532569 1.466870 4.226341 0.000000 21 C 4.718416 3.010895 2.496804 3.712705 1.397756 22 C 5.967866 4.390341 3.764639 2.449995 2.417002 23 C 6.310413 5.202216 4.263058 1.430099 2.796246 24 C 5.519157 4.944597 3.755155 2.451837 2.417430 25 C 4.137208 3.768895 2.480867 3.715727 1.397522 26 C 3.829019 6.151809 5.730804 10.342829 6.769805 27 C 4.838399 7.174220 6.553158 10.623759 7.407845 28 C 6.080361 8.452933 7.896091 11.967466 8.781995 29 C 6.516111 8.875485 8.514084 12.984982 9.549180 30 C 5.808720 8.076970 7.904509 12.765371 9.070336 31 C 4.476943 6.718658 6.553249 11.508450 7.738620 32 H 6.990501 8.220615 7.581392 10.099116 7.926560 33 H 5.486012 7.104682 7.031257 11.578862 8.068422 34 H 2.485807 4.219386 3.239606 7.162986 3.856833 35 H 2.114450 4.248641 4.325627 9.790700 5.694503 36 H 3.476865 1.075395 2.204726 6.604127 2.932619 37 H 4.833084 2.704937 2.721070 4.573605 2.154014 38 H 6.857412 5.046433 4.635851 2.664813 3.396713 39 H 6.154037 5.884556 4.621281 2.669397 3.396651 40 H 3.746823 4.041928 2.676650 4.586842 2.141587 41 H 4.869911 7.106955 6.302584 9.891283 6.972738 42 H 7.573083 9.936500 9.585319 14.006239 10.615998 43 H 6.442630 8.609922 8.584088 13.633987 9.822975 44 H 3.035219 4.555894 4.601525 9.658927 5.795173 45 H 2.568999 3.763191 3.413137 7.977127 4.344181 46 H 2.750937 4.833088 4.124358 8.377804 4.958849 47 H 2.706693 4.599343 4.369130 9.248296 5.483184 48 H 3.428242 5.746810 5.359078 10.076521 6.431742 21 22 23 24 25 21 C 0.000000 22 C 1.380622 0.000000 23 C 2.405853 1.398308 0.000000 24 C 2.777873 2.415858 1.396384 0.000000 25 C 2.405138 2.778827 2.406400 1.382536 0.000000 26 C 8.059756 9.112107 9.070013 7.949005 6.722306 27 C 8.757443 9.682243 9.445446 8.211590 7.104985 28 C 10.132830 11.062824 10.808502 9.555874 8.469042 29 C 10.860381 11.889370 11.763596 10.568559 9.401936 30 C 10.314018 11.438550 11.473030 10.373835 9.123391 31 C 8.959467 10.102933 10.191885 9.141730 7.863667 32 H 8.845471 9.441534 9.204435 8.325214 7.649458 33 H 9.071635 10.144721 10.330516 9.466276 8.309289 34 H 5.210892 6.094243 5.913243 4.763055 3.571869 35 H 6.814617 8.076590 8.389664 7.513438 6.138101 36 H 2.894626 4.224821 5.270494 5.295383 4.302821 37 H 1.080704 2.125492 3.379578 3.858522 3.389749 38 H 2.140821 1.079896 2.148068 3.392816 3.858705 39 H 3.857762 3.393436 2.146826 1.079903 2.141589 40 H 3.381483 3.857864 3.385609 2.137629 1.079081 41 H 8.341675 9.152817 8.783838 7.496471 6.489927 42 H 11.933239 12.953634 12.802156 11.587649 10.440561 43 H 11.016813 12.193224 12.313211 11.262977 9.981073 44 H 6.779972 7.971606 8.311699 7.534845 6.262294 45 H 5.362154 6.438012 6.669491 5.885321 4.687135 46 H 6.305008 7.261807 7.123331 5.966020 4.761118 47 H 6.667275 7.787496 7.921556 6.957872 5.678446 48 H 7.737186 8.809574 8.783964 7.662197 6.404838 26 27 28 29 30 26 C 0.000000 27 C 1.390757 0.000000 28 C 2.400138 1.382999 0.000000 29 C 2.816168 2.423287 1.382051 0.000000 30 C 2.437173 2.782217 2.377944 1.387587 0.000000 31 C 1.390125 2.372609 2.712743 2.384723 1.379559 32 H 5.315597 5.332137 5.983800 6.584524 6.571012 33 H 3.348432 4.192577 4.624061 4.390873 3.584241 34 H 3.187592 3.588144 4.969277 5.852881 5.619124 35 H 2.697290 3.936038 4.872607 4.932504 4.010394 36 H 7.180913 8.232357 9.504365 9.888755 9.038261 37 H 8.366267 9.200521 10.558304 11.170883 10.502263 38 H 10.097344 10.712848 12.094822 12.890630 12.392922 39 H 8.170864 8.252221 9.549095 10.656591 10.601558 40 H 5.884530 6.150494 7.496497 8.482818 8.298333 41 H 2.138898 1.077363 2.142167 3.394828 3.859496 42 H 3.894738 3.392606 2.136819 1.078871 2.158963 43 H 3.398576 3.860745 3.372356 2.160098 1.079167 44 H 2.891561 4.177990 5.159189 5.226543 4.266690 45 H 3.451332 4.433981 5.676162 6.138853 5.473881 46 H 3.375607 3.653077 4.760724 5.512532 5.332919 47 H 4.010534 4.647081 5.562359 5.935756 5.450791 48 H 2.681993 3.075844 3.837411 4.243412 3.961446 31 32 33 34 35 31 C 0.000000 32 H 5.964576 0.000000 33 H 2.976404 4.148791 0.000000 34 H 4.425118 5.372373 5.227740 0.000000 35 H 2.773599 7.064444 4.467287 3.493683 0.000000 36 H 7.682900 8.987281 7.899913 5.249161 5.186757 37 H 9.130036 9.272162 9.152877 5.758929 6.846707 38 H 11.042795 10.258488 10.969145 7.127835 8.954256 39 H 9.441004 8.371821 9.835133 5.017572 8.037078 40 H 7.094296 7.131968 7.749068 2.728498 5.573490 41 H 3.355951 5.181502 4.856436 3.142944 4.420202 42 H 3.375830 7.297297 5.165322 6.899441 5.929707 43 H 2.126234 7.273758 3.870400 6.536454 4.492022 44 H 2.981087 5.137215 2.585293 3.567601 2.481208 45 H 4.152348 4.622124 3.731383 2.424034 3.242777 46 H 4.354435 7.470658 6.379718 2.484276 3.056130 47 H 4.497906 8.629509 6.741762 3.792514 2.521992 48 H 3.204732 7.721820 5.804524 3.603399 2.481306 36 37 38 39 40 36 H 0.000000 37 H 2.224440 0.000000 38 H 4.670726 2.450658 0.000000 39 H 6.314579 4.938392 4.283002 0.000000 40 H 4.782042 4.280981 4.937748 2.468390 0.000000 41 H 8.172092 8.895320 10.205520 7.433237 5.486946 42 H 10.945563 12.247299 13.959835 11.637268 9.502704 43 H 9.515665 11.119977 13.114759 11.545209 9.201679 44 H 5.380796 6.787166 8.788633 8.076179 5.822207 45 H 4.629270 5.543288 7.296162 6.415256 4.307944 46 H 5.868575 6.759538 8.283527 6.181497 3.886082 47 H 5.530443 6.873941 8.712189 7.361360 5.028570 48 H 6.766912 8.041977 9.800245 7.906699 5.559120 41 42 43 44 45 41 H 0.000000 42 H 4.273131 0.000000 43 H 4.938083 2.521852 0.000000 44 H 4.627449 6.235923 4.724523 0.000000 45 H 4.463959 7.196516 6.143921 1.769742 0.000000 46 H 3.429346 6.464767 6.185371 4.658005 4.287250 47 H 4.769626 6.840040 6.063034 4.795925 4.870008 48 H 3.359943 5.132134 4.705604 4.454208 4.756914 46 47 48 46 H 0.000000 47 H 1.766633 0.000000 48 H 1.764766 1.767281 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401412 0.0694468 0.0656950 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.8717615418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3129.8320470337 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.038069 -0.008657 -0.002389 Rot= 0.999999 0.000091 0.000498 -0.001236 Ang= 0.15 deg. B after Tr= -0.041495 -0.002720 -0.002205 Rot= 1.000000 -0.000074 -0.000035 0.000929 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53794644 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000085451 -0.000748358 -0.000391192 2 9 0.001469062 0.000463646 0.000496535 3 9 -0.000512168 0.000109254 0.000348649 4 8 -0.000890959 -0.002094252 -0.000217380 5 7 0.000087897 -0.000237373 0.000071920 6 7 -0.000914662 0.000917841 0.002201312 7 7 -0.000293748 0.000246761 -0.000353143 8 7 -0.000262782 -0.000622580 0.000606551 9 7 0.000304949 0.001115579 -0.000233930 10 6 -0.000475686 -0.001015429 -0.001872159 11 6 0.001168486 -0.000517483 0.000306630 12 6 0.001523261 -0.000645977 -0.002360239 13 6 0.000434693 0.000041315 0.000660350 14 6 0.000246841 -0.000983330 0.000090470 15 6 0.000349688 0.000224077 0.000774727 16 6 0.000056209 0.000145968 -0.000426772 17 6 0.000105021 -0.000030440 0.000292270 18 6 0.000374074 -0.000057477 -0.000176192 19 6 -0.001846534 -0.001202938 -0.000770741 20 6 0.000044231 -0.000025394 -0.000189182 21 6 0.000189683 -0.000240325 -0.000033103 22 6 0.000446100 -0.000207987 -0.000037963 23 6 0.000987892 0.000337018 0.000781344 24 6 -0.000225282 0.000082864 0.000239585 25 6 -0.000492842 0.000035928 0.000189645 26 6 0.000325895 -0.000190020 0.001061040 27 6 0.000168003 0.000618084 0.000182928 28 6 0.000499598 -0.000408423 0.000068266 29 6 -0.000288472 0.000019533 0.000175569 30 6 0.000581786 -0.000240535 0.000003873 31 6 -0.001116921 -0.000345053 0.001180336 32 1 0.000098505 0.000110235 0.000006383 33 1 -0.000506274 0.000602148 0.000245747 34 1 0.000292680 0.002842596 -0.001639455 35 1 -0.000718123 0.000148871 -0.000260780 36 1 -0.000250278 -0.000013800 0.000182133 37 1 -0.000016420 0.000223924 0.000258646 38 1 -0.000013366 0.000030930 0.000340783 39 1 0.000338239 -0.000062396 -0.000103406 40 1 0.000005404 0.000129060 -0.000345664 41 1 0.000443293 -0.000344540 0.000416548 42 1 0.000091254 0.000275505 -0.000490716 43 1 -0.000388137 0.000339393 -0.000246591 44 1 -0.000896168 0.000327541 -0.000743629 45 1 -0.000150594 0.000202184 0.000222846 46 1 0.000138184 0.000255218 0.000173869 47 1 -0.000639513 0.000009994 0.000053836 48 1 0.000042549 0.000378641 -0.000740556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842596 RMS 0.000675859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002870841 RMS 0.000615766 Search for a local minimum. Step number 6 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 DE= -1.47D-03 DEPred=-1.76D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 7.1352D-01 1.2408D+00 Trust test= 8.40D-01 RLast= 4.14D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00264 0.00399 0.00443 0.00596 Eigenvalues --- 0.00956 0.01014 0.01187 0.01211 0.01475 Eigenvalues --- 0.01502 0.01575 0.01760 0.01805 0.02036 Eigenvalues --- 0.02051 0.02120 0.02149 0.02154 0.02174 Eigenvalues --- 0.02176 0.02183 0.02198 0.02208 0.02213 Eigenvalues --- 0.02218 0.02237 0.02267 0.02270 0.02319 Eigenvalues --- 0.02330 0.02355 0.02384 0.02465 0.02521 Eigenvalues --- 0.02539 0.02664 0.04101 0.04196 0.04666 Eigenvalues --- 0.05050 0.05403 0.05601 0.05703 0.05809 Eigenvalues --- 0.06312 0.07078 0.08493 0.09570 0.12945 Eigenvalues --- 0.15779 0.15948 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16081 0.16532 Eigenvalues --- 0.17282 0.17389 0.17993 0.22003 0.22032 Eigenvalues --- 0.22405 0.22966 0.23177 0.23486 0.23706 Eigenvalues --- 0.23980 0.23996 0.24429 0.24881 0.24979 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25008 Eigenvalues --- 0.25158 0.25621 0.26313 0.28104 0.29652 Eigenvalues --- 0.30639 0.31076 0.31921 0.34835 0.35759 Eigenvalues --- 0.37657 0.38107 0.39267 0.41980 0.42418 Eigenvalues --- 0.42715 0.42949 0.44068 0.45736 0.45869 Eigenvalues --- 0.45949 0.46603 0.46653 0.47120 0.47320 Eigenvalues --- 0.47678 0.47822 0.48493 0.48984 0.49698 Eigenvalues --- 0.49887 0.50534 0.50590 0.51577 0.52452 Eigenvalues --- 0.52803 0.54493 0.54873 0.58035 0.59544 Eigenvalues --- 0.60889 0.61993 0.62250 0.63065 0.63728 Eigenvalues --- 0.64963 0.66250 0.67738 0.68854 0.75013 Eigenvalues --- 0.78788 1.24354 1.38412 RFO step: Lambda=-1.34133217D-03 EMin= 2.25939250D-03 Quartic linear search produced a step of -0.08830. Iteration 1 RMS(Cart)= 0.07387154 RMS(Int)= 0.00151745 Iteration 2 RMS(Cart)= 0.00275553 RMS(Int)= 0.00003982 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00003978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 -0.00019 -0.00029 0.00134 0.00105 3.27750 R2 3.23697 0.00032 0.00017 -0.00059 -0.00041 3.23656 R3 2.56806 -0.00070 0.00010 -0.00183 -0.00173 2.56632 R4 2.53254 -0.00062 0.00013 -0.00160 -0.00146 2.53108 R5 2.64937 -0.00124 -0.00038 0.00034 -0.00004 2.64933 R6 1.83761 -0.00287 0.00121 -0.01085 -0.00964 1.82796 R7 2.54782 -0.00064 -0.00025 0.00085 0.00065 2.54846 R8 2.54407 -0.00002 -0.00003 0.00012 0.00014 2.54422 R9 2.72008 -0.00062 0.00021 -0.00270 -0.00249 2.71759 R10 2.49095 0.00011 0.00010 -0.00048 -0.00041 2.49054 R11 2.56321 -0.00013 -0.00011 0.00052 0.00034 2.56355 R12 2.48427 -0.00072 -0.00015 0.00005 -0.00010 2.48417 R13 2.45601 0.00037 -0.00007 0.00102 0.00095 2.45696 R14 2.60187 -0.00006 -0.00015 0.00113 0.00098 2.60284 R15 2.18989 -0.00051 0.00013 -0.00108 -0.00094 2.18895 R16 2.03474 0.00012 0.00075 -0.00612 -0.00537 2.02937 R17 2.03525 0.00050 0.00070 -0.00535 -0.00465 2.03060 R18 2.92647 -0.00147 -0.00067 -0.00041 -0.00108 2.92539 R19 2.05341 0.00098 0.00056 -0.00375 -0.00320 2.05021 R20 2.05519 0.00011 0.00044 -0.00402 -0.00359 2.05160 R21 2.95129 0.00123 0.00013 0.00344 0.00356 2.95485 R22 2.87133 -0.00285 -0.00097 -0.00194 -0.00291 2.86842 R23 2.88984 -0.00087 -0.00036 -0.00014 -0.00050 2.88934 R24 2.82984 0.00047 0.00009 0.00100 0.00109 2.83094 R25 2.05712 0.00071 0.00013 -0.00144 -0.00131 2.05581 R26 2.05584 0.00001 0.00106 -0.00820 -0.00714 2.04870 R27 2.05585 0.00053 0.00088 -0.00590 -0.00502 2.05084 R28 2.05466 0.00081 0.00040 -0.00289 -0.00249 2.05217 R29 2.58388 0.00008 0.00010 -0.00052 -0.00041 2.58347 R30 2.03220 0.00028 0.00093 -0.00680 -0.00587 2.02633 R31 2.77198 -0.00021 0.00009 -0.00116 -0.00107 2.77091 R32 2.70250 -0.00154 -0.00044 0.00018 -0.00026 2.70224 R33 2.64138 0.00038 0.00019 -0.00054 -0.00035 2.64102 R34 2.64093 -0.00047 -0.00036 0.00159 0.00122 2.64216 R35 2.60900 0.00013 0.00011 -0.00034 -0.00023 2.60877 R36 2.04223 0.00019 0.00059 -0.00487 -0.00428 2.03795 R37 2.64242 -0.00039 -0.00017 0.00038 0.00021 2.64263 R38 2.04071 0.00033 0.00064 -0.00505 -0.00441 2.03629 R39 2.63878 -0.00010 -0.00031 0.00178 0.00148 2.64026 R40 2.61261 -0.00004 0.00032 -0.00218 -0.00186 2.61075 R41 2.04072 0.00035 0.00060 -0.00480 -0.00420 2.03652 R42 2.03917 0.00035 0.00074 -0.00567 -0.00493 2.03424 R43 2.62815 -0.00039 -0.00020 0.00059 0.00039 2.62854 R44 2.62695 -0.00100 -0.00021 -0.00071 -0.00092 2.62604 R45 2.61349 -0.00013 -0.00004 0.00004 -0.00000 2.61349 R46 2.03592 0.00068 0.00094 -0.00609 -0.00516 2.03076 R47 2.61170 0.00062 0.00001 0.00104 0.00105 2.61274 R48 2.62216 0.00020 0.00023 -0.00106 -0.00083 2.62133 R49 2.03877 0.00056 0.00093 -0.00619 -0.00527 2.03350 R50 2.60699 0.00029 0.00014 -0.00040 -0.00025 2.60674 R51 2.03933 0.00057 0.00055 -0.00438 -0.00384 2.03549 A1 1.55872 0.00047 0.00023 0.00017 0.00039 1.55912 A2 1.87389 -0.00151 0.00014 -0.00846 -0.00832 1.86557 A3 1.91571 0.00014 0.00003 -0.00016 -0.00031 1.91540 A4 2.11955 0.00029 0.00020 -0.00121 -0.00140 2.11815 A5 2.24787 -0.00044 -0.00053 0.00075 -0.00018 2.24769 A6 1.78192 -0.00049 -0.00019 -0.00020 -0.00029 1.78163 A7 1.78491 -0.00053 -0.00024 -0.00048 -0.00074 1.78418 A8 1.95871 0.00045 0.00038 -0.00122 -0.00085 1.95786 A9 2.01481 0.00053 0.00022 0.00064 0.00078 2.01560 A10 2.11938 -0.00018 -0.00007 -0.00022 -0.00034 2.11904 A11 2.14898 -0.00035 -0.00015 -0.00035 -0.00054 2.14844 A12 1.92731 0.00036 0.00015 0.00039 0.00063 1.92794 A13 2.13756 -0.00000 0.00013 -0.00087 -0.00078 2.13678 A14 2.21831 -0.00036 -0.00031 0.00050 0.00015 2.21846 A15 1.97663 -0.00108 -0.00006 -0.00460 -0.00468 1.97195 A16 1.88759 0.00042 0.00011 -0.00470 -0.00462 1.88297 A17 1.87389 0.00032 -0.00035 0.00863 0.00828 1.88217 A18 1.93361 -0.00050 -0.00093 -0.00243 -0.00339 1.93022 A19 1.88819 0.00090 0.00053 0.00607 0.00660 1.89480 A20 1.90195 -0.00002 0.00076 -0.00262 -0.00185 1.90010 A21 1.90754 0.00127 0.00084 0.00551 0.00632 1.91386 A22 1.92768 -0.00086 0.00037 -0.00025 0.00007 1.92775 A23 1.86995 -0.00004 -0.00062 -0.00067 -0.00127 1.86868 A24 1.89982 0.00116 0.00008 0.00781 0.00786 1.90768 A25 1.94727 -0.00257 -0.00157 -0.00989 -0.01145 1.93581 A26 1.91169 0.00100 0.00090 -0.00268 -0.00176 1.90993 A27 1.94090 -0.00074 -0.00027 -0.00262 -0.00289 1.93801 A28 1.90815 0.00121 0.00026 0.00584 0.00609 1.91425 A29 1.87747 0.00007 0.00054 -0.00111 -0.00059 1.87687 A30 1.92150 -0.00058 -0.00013 -0.00289 -0.00302 1.91848 A31 1.91823 0.00008 -0.00002 -0.00403 -0.00406 1.91417 A32 1.89657 -0.00001 -0.00037 0.00509 0.00472 1.90129 A33 1.91850 -0.00034 -0.00097 0.00526 0.00428 1.92279 A34 1.93157 -0.00025 -0.00031 0.00075 0.00044 1.93201 A35 1.92842 -0.00018 -0.00027 0.00055 0.00028 1.92870 A36 1.89494 0.00040 -0.00001 0.00219 0.00217 1.89711 A37 1.89281 0.00024 0.00051 -0.00270 -0.00219 1.89061 A38 1.89676 0.00016 0.00108 -0.00621 -0.00513 1.89163 A39 1.98763 -0.00058 -0.00028 0.00009 -0.00022 1.98741 A40 2.14795 0.00018 -0.00059 0.00452 0.00392 2.15187 A41 2.14717 0.00041 0.00090 -0.00433 -0.00344 2.14374 A42 1.93204 -0.00035 -0.00020 0.00000 -0.00022 1.93182 A43 2.10657 0.00006 0.00036 -0.00224 -0.00190 2.10468 A44 2.24450 0.00029 -0.00015 0.00212 0.00195 2.24646 A45 1.98764 0.00001 -0.00012 0.00105 0.00093 1.98857 A46 2.08566 -0.00055 -0.00072 0.00304 0.00231 2.08797 A47 2.20987 0.00053 0.00085 -0.00411 -0.00326 2.20661 A48 2.11658 0.00089 0.00074 -0.00220 -0.00146 2.11513 A49 2.09438 -0.00093 -0.00089 0.00283 0.00195 2.09633 A50 2.07222 0.00004 0.00014 -0.00063 -0.00050 2.07172 A51 2.11011 -0.00006 -0.00008 0.00027 0.00018 2.11029 A52 2.09729 0.00019 0.00008 0.00016 0.00023 2.09752 A53 2.07578 -0.00013 -0.00000 -0.00045 -0.00045 2.07533 A54 2.09326 -0.00019 -0.00021 0.00070 0.00049 2.09375 A55 2.10212 0.00012 -0.00002 0.00033 0.00031 2.10243 A56 2.08780 0.00007 0.00023 -0.00103 -0.00080 2.08700 A57 2.09506 -0.00014 -0.00017 0.00107 0.00090 2.09597 A58 2.10003 -0.00011 -0.00018 0.00025 0.00007 2.10011 A59 2.08809 0.00026 0.00034 -0.00132 -0.00099 2.08710 A60 2.09407 -0.00004 -0.00015 0.00060 0.00045 2.09452 A61 2.08859 0.00001 0.00020 -0.00097 -0.00077 2.08782 A62 2.10052 0.00002 -0.00005 0.00037 0.00033 2.10085 A63 2.10861 -0.00001 -0.00008 0.00040 0.00032 2.10892 A64 2.07948 -0.00010 0.00024 -0.00169 -0.00144 2.07804 A65 2.09508 0.00012 -0.00017 0.00129 0.00113 2.09621 A66 2.10116 0.00054 0.00041 -0.00057 -0.00016 2.10100 A67 2.13786 -0.00156 -0.00061 -0.00146 -0.00207 2.13579 A68 2.04413 0.00102 0.00019 0.00208 0.00227 2.04639 A69 2.09150 -0.00056 -0.00057 0.00130 0.00073 2.09223 A70 2.08733 0.00012 0.00052 -0.00289 -0.00237 2.08496 A71 2.10430 0.00044 0.00005 0.00157 0.00163 2.10593 A72 2.07189 -0.00005 -0.00044 0.00247 0.00202 2.07391 A73 2.07462 0.00002 -0.00024 0.00149 0.00125 2.07587 A74 2.13667 0.00004 0.00069 -0.00395 -0.00326 2.13340 A75 2.06497 -0.00002 -0.00031 0.00228 0.00195 2.06692 A76 2.09475 0.00004 0.00067 -0.00389 -0.00324 2.09151 A77 2.12347 -0.00002 -0.00036 0.00158 0.00120 2.12466 A78 2.07760 -0.00019 -0.00033 0.00157 0.00125 2.07885 A79 2.12497 0.00005 0.00052 -0.00284 -0.00232 2.12264 A80 2.08061 0.00014 -0.00020 0.00128 0.00108 2.08169 A81 2.07751 -0.00071 -0.00046 0.00032 -0.00014 2.07736 A82 2.05417 0.00099 0.00009 0.00289 0.00297 2.05714 A83 2.15149 -0.00028 0.00031 -0.00326 -0.00295 2.14854 A84 3.16686 -0.00214 0.00537 -0.06419 -0.05882 3.10804 A85 3.13079 0.00067 0.00078 0.02126 0.02204 3.15283 D1 -0.00806 0.00033 0.00109 0.00909 0.01019 0.00213 D2 -3.11879 0.00000 -0.00060 -0.00087 -0.00150 -3.12029 D3 0.00713 -0.00022 -0.00052 -0.00753 -0.00805 -0.00092 D4 -3.12282 -0.00006 -0.00107 0.00250 0.00142 -3.12141 D5 1.27887 0.00055 0.00952 -0.09024 -0.08072 1.19814 D6 -0.81079 -0.00115 0.00866 -0.10318 -0.09451 -0.90530 D7 -2.89183 -0.00184 0.00774 -0.09940 -0.09167 -2.98350 D8 0.01397 -0.00100 -0.00387 -0.01108 -0.01495 -0.00098 D9 -3.13781 -0.00116 0.00430 -0.07051 -0.06622 3.07916 D10 -0.01182 0.00076 0.00353 0.00456 0.00809 -0.00374 D11 3.12547 0.00051 0.00142 0.00746 0.00889 3.13436 D12 3.14091 0.00093 -0.00536 0.06963 0.06427 -3.07800 D13 -0.00498 0.00068 -0.00747 0.07254 0.06507 0.06009 D14 -1.43019 -0.00069 -0.00641 0.01864 0.01223 -1.41796 D15 2.70297 0.00037 -0.00526 0.02826 0.02297 2.72594 D16 0.65302 0.00000 -0.00602 0.02920 0.02318 0.67620 D17 1.69911 -0.00088 0.00341 -0.05313 -0.04970 1.64941 D18 -0.45092 0.00018 0.00456 -0.04351 -0.03896 -0.48988 D19 -2.50086 -0.00019 0.00380 -0.04257 -0.03875 -2.53962 D20 -0.01223 0.00095 0.00314 0.01454 0.01768 0.00545 D21 3.13373 0.00020 0.00161 -0.00378 -0.00217 3.13156 D22 0.00554 -0.00052 -0.00114 -0.01204 -0.01318 -0.00764 D23 -3.14050 0.00024 0.00041 0.00663 0.00704 -3.13346 D24 0.00395 -0.00016 -0.00146 0.00401 0.00254 0.00649 D25 -3.13310 0.00010 0.00076 0.00094 0.00170 -3.13140 D26 0.00663 -0.00034 -0.00135 -0.00801 -0.00935 -0.00272 D27 3.11738 -0.00002 0.00033 0.00212 0.00242 3.11981 D28 -0.00095 0.00016 0.00093 0.00202 0.00294 0.00200 D29 3.13500 0.00014 0.00146 -0.00183 -0.00038 3.13462 D30 1.19890 -0.00009 0.00396 -0.01621 -0.01228 1.18662 D31 -2.97755 0.00033 0.00497 -0.00842 -0.00343 -2.98097 D32 -0.86591 0.00072 0.00515 -0.01285 -0.00771 -0.87362 D33 -2.95985 -0.00068 0.00338 -0.02739 -0.02402 -2.98387 D34 -0.85311 -0.00026 0.00439 -0.01960 -0.01517 -0.86828 D35 1.25854 0.00013 0.00457 -0.02403 -0.01946 1.23908 D36 -0.87608 -0.00044 0.00408 -0.02826 -0.02420 -0.90028 D37 1.23066 -0.00002 0.00509 -0.02047 -0.01535 1.21531 D38 -2.94088 0.00036 0.00527 -0.02490 -0.01963 -2.96052 D39 -0.95486 0.00033 -0.00465 -0.03608 -0.04072 -0.99559 D40 1.17055 -0.00006 -0.00481 -0.03749 -0.04230 1.12824 D41 -3.05614 0.00063 -0.00480 -0.02887 -0.03368 -3.08982 D42 -3.04917 -0.00143 -0.00596 -0.04760 -0.05356 -3.10272 D43 -0.92376 -0.00183 -0.00613 -0.04901 -0.05514 -0.97890 D44 1.13274 -0.00114 -0.00611 -0.04039 -0.04651 1.08623 D45 1.10071 0.00037 -0.00463 -0.03868 -0.04331 1.05740 D46 -3.05707 -0.00002 -0.00480 -0.04009 -0.04489 -3.10196 D47 -1.00057 0.00067 -0.00479 -0.03147 -0.03626 -1.03683 D48 0.05350 0.00021 0.00108 0.08013 0.08120 0.13470 D49 -3.09798 0.00064 0.00395 0.08720 0.09113 -3.00685 D50 2.14067 0.00025 0.00082 0.08071 0.08152 2.22219 D51 -1.01081 0.00068 0.00369 0.08777 0.09145 -0.91936 D52 -2.03781 0.00071 0.00050 0.08232 0.08284 -1.95497 D53 1.09389 0.00114 0.00337 0.08939 0.09277 1.18666 D54 1.01011 0.00031 0.00028 0.00613 0.00641 1.01651 D55 3.10314 0.00043 -0.00054 0.01272 0.01217 3.11531 D56 -1.07829 0.00034 0.00043 0.00579 0.00622 -1.07207 D57 -1.10751 -0.00033 0.00022 0.00246 0.00268 -1.10484 D58 0.98552 -0.00022 -0.00060 0.00905 0.00844 0.99396 D59 3.08727 -0.00030 0.00037 0.00212 0.00249 3.08976 D60 3.08714 -0.00001 0.00077 0.00051 0.00127 3.08841 D61 -1.10302 0.00010 -0.00005 0.00709 0.00704 -1.09598 D62 0.99874 0.00002 0.00092 0.00017 0.00109 0.99982 D63 2.13517 0.00069 -0.00265 0.04186 0.03922 2.17439 D64 -0.97277 0.00035 -0.00449 0.03090 0.02643 -0.94634 D65 -2.01096 0.00019 -0.00290 0.04055 0.03765 -1.97331 D66 1.16429 -0.00015 -0.00473 0.02959 0.02486 1.18915 D67 0.09068 -0.00007 -0.00324 0.03703 0.03378 0.12446 D68 -3.01725 -0.00041 -0.00507 0.02607 0.02099 -2.99627 D69 -0.00511 0.00008 -0.00010 0.00484 0.00474 -0.00037 D70 -3.14058 0.00011 -0.00067 0.00898 0.00831 -3.13227 D71 3.12367 -0.00009 0.00051 -0.00624 -0.00574 3.11794 D72 -0.01180 -0.00006 -0.00006 -0.00210 -0.00217 -0.01396 D73 3.06940 -0.00023 0.00070 -0.01953 -0.01883 3.05057 D74 -0.07414 -0.00020 0.00177 -0.02452 -0.02275 -0.09689 D75 -0.07862 -0.00026 0.00130 -0.02389 -0.02259 -0.10122 D76 3.06103 -0.00023 0.00237 -0.02888 -0.02651 3.03451 D77 3.14013 -0.00001 0.00277 -0.01746 -0.01469 3.12544 D78 -0.00470 -0.00012 0.00326 -0.02488 -0.02163 -0.02632 D79 0.00046 -0.00004 0.00170 -0.01253 -0.01083 -0.01037 D80 3.13881 -0.00015 0.00220 -0.01996 -0.01776 3.12105 D81 3.14104 0.00002 -0.00257 0.01667 0.01409 -3.12805 D82 -0.00700 0.00002 -0.00267 0.01755 0.01487 0.00788 D83 -0.00245 0.00006 -0.00154 0.01181 0.01027 0.00782 D84 3.13270 0.00006 -0.00163 0.01268 0.01105 -3.13943 D85 0.00183 -0.00002 -0.00031 0.00185 0.00154 0.00337 D86 -3.14141 -0.00004 -0.00040 0.00047 0.00007 -3.14133 D87 -3.13656 0.00008 -0.00080 0.00918 0.00838 -3.12818 D88 0.00339 0.00007 -0.00088 0.00780 0.00692 0.01031 D89 3.14065 0.00009 -0.00226 0.01471 0.01246 -3.13008 D90 -0.00217 0.00008 -0.00128 0.00973 0.00846 0.00629 D91 0.00069 0.00010 -0.00217 0.01608 0.01391 0.01460 D92 3.14106 0.00009 -0.00119 0.01110 0.00991 -3.13222 D93 3.14057 -0.00008 0.00242 -0.01544 -0.01301 3.12756 D94 0.00136 -0.00008 0.00255 -0.01744 -0.01489 -0.01352 D95 0.00021 -0.00007 0.00144 -0.01045 -0.00900 -0.00880 D96 -3.13900 -0.00007 0.00157 -0.01245 -0.01088 3.13331 D97 0.00212 -0.00000 -0.00002 -0.00041 -0.00043 0.00169 D98 -3.13298 -0.00000 0.00007 -0.00128 -0.00121 -3.13419 D99 3.14131 0.00000 -0.00015 0.00160 0.00145 -3.14043 D100 0.00621 -0.00000 -0.00006 0.00073 0.00068 0.00689 D101 3.13477 0.00003 0.00111 -0.00131 -0.00021 3.13456 D102 -0.01789 0.00018 0.00265 -0.00432 -0.00168 -0.01956 D103 0.00255 -0.00037 -0.00162 -0.00799 -0.00963 -0.00708 D104 3.13308 -0.00022 -0.00009 -0.01100 -0.01109 3.12199 D105 0.01698 0.00060 0.00191 0.00551 0.00740 0.02438 D106 -3.13116 -0.00018 -0.00110 -0.00383 -0.00494 -3.13610 D107 -3.13420 0.00101 0.00469 0.01234 0.01703 -3.11717 D108 0.00085 0.00024 0.00168 0.00301 0.00469 0.00553 D109 3.13971 0.00017 0.00032 0.00592 0.00624 -3.13724 D110 -0.00545 0.00023 0.00055 0.00684 0.00738 0.00194 D111 0.00929 0.00003 -0.00123 0.00898 0.00774 0.01704 D112 -3.13586 0.00008 -0.00100 0.00991 0.00889 -3.12697 D113 -3.14045 0.00012 0.00082 0.00073 0.00154 -3.13891 D114 -0.00074 -0.00011 0.00143 -0.01251 -0.01107 -0.01181 D115 0.00471 0.00006 0.00059 -0.00019 0.00039 0.00510 D116 -3.13876 -0.00016 0.00120 -0.01344 -0.01222 3.13220 D117 -0.00121 -0.00019 -0.00057 -0.00486 -0.00544 -0.00665 D118 3.13775 -0.00032 -0.00168 -0.00312 -0.00480 3.13295 D119 -3.14089 0.00004 -0.00120 0.00862 0.00743 -3.13346 D120 -0.00193 -0.00009 -0.00230 0.01036 0.00807 0.00614 D121 3.13360 -0.00073 -0.00356 -0.00574 -0.00931 3.12430 D122 -0.00152 0.00004 -0.00058 0.00349 0.00291 0.00139 D123 -0.00542 -0.00060 -0.00249 -0.00743 -0.00992 -0.01535 D124 -3.14055 0.00016 0.00049 0.00180 0.00229 -3.13826 Item Value Threshold Converged? Maximum Force 0.002871 0.000002 NO RMS Force 0.000616 0.000001 NO Maximum Displacement 0.344184 0.000006 NO RMS Displacement 0.073628 0.000004 NO Predicted change in Energy=-7.822829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.828273 8.248719 6.775735 2 9 0 -1.706352 11.063763 2.984440 3 9 0 2.281851 9.059635 -0.078873 4 8 0 1.187989 8.423541 4.538185 5 7 0 1.018121 11.362897 4.961815 6 7 0 2.258200 11.188946 5.462453 7 7 0 2.167936 13.049017 4.178787 8 7 0 -0.466972 7.310736 6.515054 9 7 0 3.526776 3.800353 11.970832 10 6 0 2.905626 12.221325 4.960470 11 6 0 0.986803 12.472329 4.199704 12 6 0 -0.025653 10.402081 5.197333 13 6 0 0.047556 9.184230 4.244475 14 6 0 -1.244181 8.319045 4.411332 15 6 0 -1.188694 7.073454 3.526358 16 6 0 -1.401504 7.918994 5.846397 17 6 0 -2.087753 7.516068 8.135236 18 6 0 -0.833651 7.071676 7.821012 19 6 0 2.772998 4.337856 11.274655 20 6 0 0.097526 6.384272 8.721251 21 6 0 -0.195371 6.220464 10.077930 22 6 0 0.676805 5.555725 10.916511 23 6 0 1.874168 5.039160 10.411478 24 6 0 2.181945 5.207549 9.059076 25 6 0 1.301030 5.871754 8.227510 26 6 0 0.171458 9.633251 2.799812 27 6 0 1.193929 9.141012 1.995428 28 6 0 1.292108 9.550793 0.678187 29 6 0 0.402050 10.447389 0.116485 30 6 0 -0.616957 10.951840 0.911052 31 6 0 -0.711668 10.538353 2.223636 32 1 0 3.943755 12.390234 5.177287 33 1 0 0.096518 12.799635 3.694812 34 1 0 1.040995 8.019856 5.404863 35 1 0 -2.091880 8.936444 4.121986 36 1 0 -2.613500 7.437014 9.066443 37 1 0 -1.108043 6.622878 10.487955 38 1 0 0.443564 5.433385 11.961388 39 1 0 3.108052 4.816433 8.670813 40 1 0 1.533444 5.996409 7.183844 41 1 0 1.907795 8.452978 2.409965 42 1 0 0.519827 10.746476 -0.910469 43 1 0 -1.333806 11.659006 0.528604 44 1 0 -0.977621 10.911844 5.092635 45 1 0 0.072519 10.048019 6.218931 46 1 0 -0.316050 6.478941 3.772074 47 1 0 -2.075584 6.463815 3.666162 48 1 0 -1.127187 7.353415 2.478909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.853566 0.000000 3 F 8.588166 5.413518 0.000000 4 O 4.600822 4.214511 4.787313 0.000000 5 N 5.270973 3.379681 5.684238 2.974581 0.000000 6 N 6.020121 4.676953 5.936397 3.105976 1.348589 7 N 7.399264 4.514178 5.835736 4.741782 2.185911 8 N 2.554116 5.299671 7.354899 2.808067 4.586726 9 N 9.336147 12.684558 13.206259 9.060245 10.611868 10 C 7.207940 5.149271 5.981668 4.189483 2.073542 11 C 6.247370 3.273226 5.624042 4.067891 1.346341 12 C 3.870789 2.856478 5.913127 2.412887 1.438089 13 C 3.943710 2.862958 4.868155 1.401963 2.490615 14 C 2.846875 3.127795 5.757022 2.437717 3.832242 15 C 3.824647 4.060076 5.383984 2.914644 5.032881 16 C 1.734376 4.263016 7.069440 2.944734 4.300876 17 C 1.712714 6.265964 9.431204 4.949017 5.874959 18 C 2.540975 6.331730 8.721612 4.085526 5.478927 19 C 8.179815 11.577136 12.306056 8.036486 9.606391 20 C 3.977624 7.619883 9.453625 4.779725 6.306153 21 C 4.685134 8.721136 10.833197 6.120132 7.354713 22 C 6.056716 9.946641 11.651267 7.012041 8.324551 23 C 6.755209 10.211605 11.241792 6.813256 8.391740 24 C 6.290044 9.290603 9.917190 5.636400 7.485342 25 C 4.980839 7.968129 8.951010 4.487261 6.395111 26 C 5.169457 2.367831 3.615192 2.349186 2.895302 27 C 6.310756 3.617561 2.343698 2.642046 3.710408 28 C 7.473489 4.074143 1.339390 4.022576 4.659213 29 C 7.721059 3.612540 2.344712 4.925961 4.969399 30 C 6.825781 2.344834 3.600483 4.775586 4.387611 31 C 5.517612 1.358041 4.055775 3.665824 3.342106 32 H 8.097379 6.204177 6.440654 4.872099 3.108244 33 H 6.225539 2.601580 5.744909 4.588332 2.125762 34 H 4.111314 4.761485 5.717711 0.967316 3.372349 35 H 2.838596 2.442976 6.065633 3.345718 4.033000 36 H 2.439741 7.139117 10.499245 5.994137 6.741602 37 H 4.402627 8.739690 11.361647 6.626758 7.584628 38 H 6.747001 10.812442 12.708142 8.037360 9.191477 39 H 7.114202 9.723295 9.759322 5.811754 7.809012 40 H 4.925853 7.335485 7.917734 3.606913 5.831137 41 H 6.444534 4.495362 2.588873 2.246843 3.971283 42 H 8.747931 4.497428 2.577151 5.960729 5.925537 43 H 7.272561 2.554258 4.494300 5.736238 5.027187 44 H 3.653762 2.235758 6.387435 3.344987 2.050256 45 H 3.458628 3.828584 6.746879 2.590002 2.050222 46 H 4.297134 4.855297 5.314025 2.574981 5.200819 47 H 3.663587 4.664826 6.304824 3.905363 5.937233 48 H 4.707226 3.789153 4.590749 3.278082 5.181034 6 7 8 9 10 6 N 0.000000 7 N 2.261816 0.000000 8 N 4.855413 6.732663 0.000000 9 N 9.927718 12.169642 7.618289 0.000000 10 C 1.317936 1.356572 6.156706 10.974688 0.000000 11 C 2.204100 1.314565 5.840921 11.918267 2.079339 12 C 2.430108 3.585462 3.389331 10.103606 3.458056 13 C 3.223244 4.408731 2.988351 10.039308 4.231449 14 C 4.648425 5.836887 2.458940 10.016320 5.722783 15 C 5.706734 6.884765 3.083746 10.210681 6.732067 16 C 4.922746 6.468304 1.300166 8.874675 6.151934 17 C 6.286581 8.023584 2.300887 7.748631 7.559922 18 C 5.663413 7.616031 1.377364 6.850977 6.977377 19 C 8.999119 11.251745 6.479909 1.158341 10.101268 20 C 6.194608 8.327028 2.458516 5.384810 7.490000 21 C 7.211688 9.328142 3.735846 4.826427 8.474368 22 C 7.998795 10.186747 4.874537 3.509311 9.212616 23 C 7.903176 10.153351 5.081645 2.587922 9.075290 24 C 6.979872 9.236126 4.232281 3.502442 8.155694 25 C 6.069122 8.285939 2.851141 4.822563 7.318834 26 C 3.723485 4.189864 4.427719 11.374906 4.340766 27 C 4.164969 4.581293 5.151264 11.553073 4.605399 28 C 5.148406 5.025818 6.494708 12.867989 5.298409 29 C 5.707414 5.137035 7.178821 13.945342 5.734016 30 C 5.388692 4.778272 6.684682 13.806992 5.515250 31 C 4.442221 4.291640 5.375281 12.584629 4.838128 32 H 2.089380 2.141151 6.858967 10.959570 1.073895 33 H 3.223623 2.141774 6.196716 12.698278 3.134872 34 H 3.395296 5.297709 2.002333 8.191170 4.618082 35 H 5.078760 5.921361 3.318136 10.934035 6.038921 36 H 7.127355 8.845670 3.336632 7.704789 8.379105 37 H 7.578670 9.582948 4.082654 5.625578 8.832058 38 H 8.868796 11.024526 5.832331 3.488994 10.057372 39 H 7.185036 9.425367 4.863090 3.478200 8.284929 40 H 5.518233 7.692348 2.485236 5.631278 6.750989 41 H 4.114120 4.931529 4.878113 10.755380 4.658453 42 H 6.620563 5.823958 8.241144 14.940491 6.506546 43 H 6.120975 5.245776 7.449593 14.707423 6.158769 44 H 3.268652 3.911158 3.905383 10.870718 4.100222 45 H 2.578987 4.190340 2.805611 9.167856 3.785959 46 H 5.627458 7.035730 2.870296 9.442552 6.690774 47 H 6.658469 7.850805 3.379511 10.365714 7.722475 48 H 5.922303 6.796124 4.090008 11.152588 6.791044 11 12 13 14 15 11 C 0.000000 12 C 2.511227 0.000000 13 C 3.419911 1.548050 0.000000 14 C 4.719306 2.538040 1.563640 0.000000 15 C 5.859526 3.901869 2.549389 1.528972 0.000000 16 C 5.398933 2.912039 2.503347 1.498066 2.478469 17 C 7.036038 4.605714 4.741342 3.901775 4.716563 18 C 6.752406 4.316035 4.246296 3.653818 4.309306 19 C 10.927721 9.030012 8.963192 8.893413 9.122204 20 C 7.635421 5.345649 5.280510 4.911103 5.395947 21 C 8.662384 6.429227 6.547680 6.133056 6.681121 22 C 9.646295 7.529250 7.620896 7.324171 7.771612 23 C 9.727568 7.717354 7.651800 7.515551 7.805406 24 C 8.821502 6.838838 6.599242 6.559061 6.741942 25 C 7.738834 5.609449 5.329940 5.199091 5.453773 26 C 3.268769 2.525482 1.517901 2.515585 2.988385 27 C 3.999925 3.651009 2.524728 3.529391 3.506485 28 C 4.585812 4.783708 3.794956 4.678283 4.517042 29 C 4.595106 5.099020 4.331460 5.068100 5.053824 30 C 3.962218 4.361660 3.831153 4.424588 4.712598 31 C 3.244983 3.054842 2.548305 3.161472 3.732313 32 H 3.115441 4.439521 5.131176 6.638971 7.572038 33 H 1.074547 2.832094 3.657278 4.731444 5.871056 34 H 4.613011 2.618359 1.920726 2.509711 3.065286 35 H 4.689010 2.752046 2.157217 1.087886 2.154356 36 H 7.874118 5.518930 5.778006 4.931843 5.731910 37 H 8.840055 6.591254 6.846676 6.310378 6.976630 38 H 10.492168 8.405983 8.589319 8.257050 8.746647 39 H 9.116099 7.285920 6.930855 7.025198 7.072594 40 H 7.151325 5.078085 4.583661 4.560335 4.684791 41 H 4.495172 3.912370 2.713052 3.736089 3.568987 42 H 5.413917 6.141774 5.407134 6.109476 6.007958 43 H 4.418563 5.008808 4.673369 5.122397 5.480408 44 H 2.662969 1.084926 2.180599 2.694037 4.151026 45 H 3.284886 1.085662 2.155279 2.826741 4.205787 46 H 6.148252 4.184103 2.770191 2.157791 1.084126 47 H 6.764993 4.696450 3.498975 2.165269 1.085255 48 H 5.799429 4.230552 2.801629 2.163420 1.085960 16 17 18 19 20 16 C 0.000000 17 C 2.423236 0.000000 18 C 2.222501 1.367111 0.000000 19 C 7.727678 6.601809 5.692920 0.000000 20 C 3.587095 2.529786 1.466303 4.226800 0.000000 21 C 4.716528 3.005621 2.495123 3.713163 1.397569 22 C 5.967451 4.384201 3.763203 2.450611 2.416862 23 C 6.313750 5.197420 4.263088 1.429964 2.796901 24 C 5.523980 4.940958 3.755208 2.452448 2.417355 25 C 4.143016 3.767775 2.482320 3.715458 1.398169 26 C 3.833349 6.168731 5.725763 10.326286 6.754611 27 C 4.802037 7.148924 6.506202 10.567299 7.351082 28 C 6.052165 8.436299 7.853969 11.901802 8.726097 29 C 6.517475 8.893375 8.501890 12.940346 9.520696 30 C 5.845622 8.133671 7.927811 12.753072 9.075923 31 C 4.523418 6.780474 6.585085 11.511299 7.754365 32 H 7.000820 8.299761 7.622332 10.168056 7.963965 33 H 5.540221 7.239094 7.120411 11.671301 8.149968 34 H 2.484135 4.183037 3.201737 7.142227 3.816241 35 H 2.117880 4.257189 4.329353 9.796669 5.697396 36 H 3.474181 1.072290 2.202823 6.595099 2.928666 37 H 4.828053 2.700538 2.718326 4.571947 2.152109 38 H 6.853879 5.038311 4.632277 2.664216 3.394469 39 H 6.159489 5.879733 4.620098 2.668575 3.394691 40 H 3.754866 4.040739 2.676811 4.584979 2.139140 41 H 4.800590 7.044213 6.221170 9.811500 6.883963 42 H 7.572410 9.952877 9.569473 13.950786 10.581927 43 H 6.501630 8.694436 8.629773 13.636081 9.848401 44 H 3.115283 4.692665 4.712925 9.772504 5.900992 45 H 2.616156 3.840543 3.499489 8.090667 4.436809 46 H 2.748595 4.822006 4.124699 8.391375 4.967329 47 H 2.706539 4.591297 4.378890 9.269175 5.502968 48 H 3.425653 5.739614 5.357574 10.083163 6.434748 21 22 23 24 25 21 C 0.000000 22 C 1.380503 0.000000 23 C 2.406185 1.398419 0.000000 24 C 2.777714 2.415934 1.397166 0.000000 25 C 2.405175 2.778535 2.406537 1.381551 0.000000 26 C 8.046905 9.097384 9.052202 7.925105 6.699604 27 C 8.705549 9.628469 9.387109 8.145147 7.038349 28 C 10.082602 11.007381 10.743863 9.481291 8.398076 29 C 10.837629 11.859360 11.721901 10.516363 9.355925 30 C 10.324500 11.441201 11.464013 10.354759 9.111339 31 C 8.977787 10.115360 10.196491 9.138583 7.866041 32 H 8.900266 9.503797 9.258414 8.352438 7.666709 33 H 9.171417 10.245189 10.416267 9.527020 8.366106 34 H 5.157903 6.048374 5.885993 4.750169 3.556584 35 H 6.815171 8.078394 8.395003 7.519647 6.144875 36 H 2.889713 4.217595 5.262888 5.288370 4.298533 37 H 1.078438 2.123243 3.377514 3.856018 3.387836 38 H 2.138959 1.077561 2.145755 3.390633 3.856068 39 H 3.855371 3.391264 2.145225 1.077680 2.139053 40 H 3.378570 3.854976 3.383791 2.135264 1.076473 41 H 8.258639 9.070322 8.699396 7.403961 6.393333 42 H 11.905511 12.916887 12.751242 11.525370 10.386329 43 H 11.048231 12.214795 12.320092 11.258364 9.985379 44 H 6.890147 8.083481 8.420880 7.632463 6.357845 45 H 5.441857 6.527872 6.775844 5.995519 4.794248 46 H 6.312305 7.271937 7.138046 5.984046 4.778549 47 H 6.686194 7.808190 7.945406 6.984861 5.705957 48 H 7.739313 8.813580 8.791448 7.671616 6.413888 26 27 28 29 30 26 C 0.000000 27 C 1.390963 0.000000 28 C 2.400822 1.382998 0.000000 29 C 2.813581 2.421595 1.382605 0.000000 30 C 2.434685 2.781057 2.379430 1.387150 0.000000 31 C 1.389640 2.374014 2.716396 2.385106 1.379427 32 H 5.242477 5.314433 5.944372 6.475341 6.408575 33 H 3.291296 4.180638 4.591780 4.293116 3.416536 34 H 3.185190 3.592301 4.974766 5.853897 5.616020 35 H 2.712265 3.919265 4.867088 4.954461 4.067839 36 H 7.200702 8.209712 9.491295 9.912500 9.102230 37 H 8.355059 9.152218 10.514988 11.156821 10.521319 38 H 10.082034 10.659733 12.040918 12.862492 12.397096 39 H 8.142111 8.180869 9.465405 10.592763 10.570374 40 H 5.856736 6.076467 7.417241 8.428454 8.278190 41 H 2.135390 1.074633 2.140870 3.391901 3.855571 42 H 3.889320 3.387649 2.133050 1.076084 2.156940 43 H 3.395275 3.857631 3.370811 2.156631 1.077137 44 H 2.865698 4.176622 5.146988 5.184717 4.197299 45 H 3.445606 4.462981 5.695128 6.124373 5.428246 46 H 3.336560 3.538804 4.646997 5.443122 5.318159 47 H 3.980589 4.544058 5.458826 5.882835 5.464485 48 H 2.643314 2.969317 3.731496 4.182379 3.958178 31 32 33 34 35 31 C 0.000000 32 H 5.816054 0.000000 33 H 2.816190 4.143256 0.000000 34 H 4.419826 5.251477 5.163584 0.000000 35 H 2.841624 7.033577 4.460471 3.507251 0.000000 36 H 7.749792 9.091617 8.059548 5.205977 5.193076 37 H 9.153525 9.326642 9.260134 5.692779 6.844420 38 H 11.055274 10.328267 11.077832 7.073526 8.952995 39 H 9.428506 8.382457 9.877319 5.020067 8.043980 40 H 7.090376 7.121577 7.779587 2.738907 5.582271 41 H 3.353371 5.225436 4.881084 3.147754 4.377460 42 H 3.373797 7.175374 5.059967 6.898514 5.951707 43 H 2.125101 7.070898 3.656739 6.531539 4.571588 44 H 2.905406 5.139333 2.582913 3.540607 2.466969 45 H 4.100946 4.643002 3.734052 2.390418 3.212071 46 H 4.362682 7.420508 6.334616 2.623355 3.052103 47 H 4.532439 8.581281 6.697871 3.893252 2.514346 48 H 3.222057 7.639715 5.712897 3.702211 2.477158 36 37 38 39 40 36 H 0.000000 37 H 2.224840 0.000000 38 H 4.662711 2.448139 0.000000 39 H 6.305562 4.933630 4.278786 0.000000 40 H 4.776679 4.276338 4.932521 2.466336 0.000000 41 H 8.110671 8.814674 10.123814 7.339162 5.381894 42 H 10.968548 12.230212 13.925496 11.561370 9.439727 43 H 9.610283 11.162537 13.138720 11.525905 9.196648 44 H 5.526454 6.893600 8.900171 8.163952 5.902550 45 H 4.705355 5.599096 7.376200 6.526536 4.413717 46 H 5.850344 6.763951 8.290661 6.203712 3.910708 47 H 5.513575 6.891901 8.730331 7.391243 5.061387 48 H 6.753644 8.042317 9.801591 7.919166 5.572865 41 42 43 44 45 41 H 0.000000 42 H 4.267536 0.000000 43 H 4.932151 2.517856 0.000000 44 H 4.644176 6.189261 4.638480 0.000000 45 H 4.518918 7.177483 6.078886 1.765653 0.000000 46 H 3.270727 6.390364 6.195886 4.672493 4.344699 47 H 4.626242 6.784017 6.114288 4.798470 4.896682 48 H 3.228763 5.070838 4.731226 4.417732 4.763187 46 47 48 46 H 0.000000 47 H 1.762784 0.000000 48 H 1.759239 1.760799 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396805 0.0693520 0.0657653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.1380231471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3132.0982081041 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.56D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.026242 -0.019211 0.013321 Rot= 1.000000 0.000258 -0.000748 0.000275 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53784662 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000482864 0.000248446 -0.000686485 2 9 -0.000795958 -0.000482663 -0.000949417 3 9 -0.000127578 0.000163297 0.000219708 4 8 -0.000950871 0.001658643 -0.003737884 5 7 0.001005914 -0.000143420 0.001418684 6 7 -0.000106557 -0.000577674 -0.000684736 7 7 -0.000242656 -0.000435049 -0.000454290 8 7 -0.000660173 0.000418671 0.002643276 9 7 -0.000512775 -0.001618455 0.000566344 10 6 -0.002670826 0.000314832 0.000436202 11 6 0.002176204 -0.000841363 0.000277628 12 6 0.000031398 -0.000648708 -0.001284896 13 6 0.001240879 0.000812352 0.000240131 14 6 0.001532757 -0.000982070 -0.000315470 15 6 -0.000695220 0.001664605 -0.000200001 16 6 0.000852427 0.000449197 -0.000704507 17 6 0.000667575 -0.000354787 -0.002049245 18 6 0.000273218 0.000313215 -0.000468363 19 6 0.000739500 0.003766535 -0.001563482 20 6 0.000587188 -0.000440329 -0.000064634 21 6 0.001627432 -0.000296099 -0.000446698 22 6 0.001171105 -0.000399364 -0.001560251 23 6 -0.000950336 -0.001369213 0.000272102 24 6 -0.000928435 0.000079589 0.001764403 25 6 -0.001812064 0.000763521 0.001498945 26 6 0.000782039 0.000364184 0.000735638 27 6 -0.001388317 0.001311182 -0.000672880 28 6 -0.000687410 0.000086527 0.000828343 29 6 0.000632918 -0.000642420 0.001788720 30 6 0.000840025 -0.000882528 0.000304330 31 6 0.000129896 -0.001636530 -0.000188067 32 1 0.002152524 0.000409334 0.000377141 33 1 -0.001652241 0.001179007 -0.000404037 34 1 0.000048617 -0.001527414 0.001190089 35 1 -0.001652617 0.001387493 -0.000418347 36 1 -0.001263131 -0.000308311 0.002222890 37 1 -0.001555791 0.000538743 0.000754804 38 1 -0.000545318 -0.000289188 0.001920256 39 1 0.001561391 -0.000893646 -0.000775410 40 1 0.000411410 0.000108725 -0.002366883 41 1 0.001811291 -0.001777223 0.000994393 42 1 -0.000140430 0.000715012 -0.002523956 43 1 -0.001310574 0.001456038 -0.000675038 44 1 -0.001104551 0.000030211 0.000379449 45 1 0.000685936 -0.000510872 0.001741615 46 1 0.002372969 -0.000785901 0.001420487 47 1 -0.002051432 -0.001189345 0.000723550 48 1 -0.000012216 0.000793212 -0.001524150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003766535 RMS 0.001181174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003428361 RMS 0.000892908 Search for a local minimum. Step number 7 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= 9.98D-05 DEPred=-7.82D-04 R=-1.28D-01 Trust test=-1.28D-01 RLast= 3.58D-01 DXMaxT set to 3.57D-01 ITU= -1 1 -1 1 0 1 0 Eigenvalues --- 0.00234 0.00267 0.00399 0.00533 0.00760 Eigenvalues --- 0.00972 0.01019 0.01202 0.01243 0.01489 Eigenvalues --- 0.01545 0.01598 0.01765 0.01806 0.02047 Eigenvalues --- 0.02058 0.02122 0.02150 0.02154 0.02175 Eigenvalues --- 0.02178 0.02183 0.02196 0.02199 0.02214 Eigenvalues --- 0.02219 0.02231 0.02267 0.02270 0.02319 Eigenvalues --- 0.02331 0.02355 0.02385 0.02460 0.02491 Eigenvalues --- 0.02537 0.02841 0.04106 0.04372 0.04741 Eigenvalues --- 0.05248 0.05410 0.05607 0.05672 0.05804 Eigenvalues --- 0.05902 0.07423 0.07634 0.09531 0.12904 Eigenvalues --- 0.15826 0.15985 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16019 0.16122 0.16523 Eigenvalues --- 0.16871 0.17693 0.19089 0.22006 0.22116 Eigenvalues --- 0.22419 0.22964 0.23158 0.23442 0.23673 Eigenvalues --- 0.23970 0.23992 0.24518 0.24916 0.24971 Eigenvalues --- 0.24982 0.24998 0.25000 0.25000 0.25054 Eigenvalues --- 0.25256 0.25976 0.26994 0.28184 0.29641 Eigenvalues --- 0.30323 0.31066 0.31918 0.34848 0.35768 Eigenvalues --- 0.37646 0.38999 0.41667 0.42089 0.42428 Eigenvalues --- 0.42721 0.42974 0.44066 0.45739 0.45874 Eigenvalues --- 0.46031 0.46609 0.46646 0.47107 0.47314 Eigenvalues --- 0.47715 0.47805 0.48496 0.48985 0.49689 Eigenvalues --- 0.49880 0.50522 0.50592 0.51598 0.52418 Eigenvalues --- 0.52765 0.54472 0.54904 0.58014 0.59544 Eigenvalues --- 0.60879 0.61988 0.62231 0.63073 0.63730 Eigenvalues --- 0.64982 0.66282 0.67763 0.68850 0.75009 Eigenvalues --- 0.78788 1.23585 1.38407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.38577856D-03. DidBck=T Rises=T En-DIIS coefs: 0.48381 0.51619 Iteration 1 RMS(Cart)= 0.07748538 RMS(Int)= 0.00089861 Iteration 2 RMS(Cart)= 0.00195065 RMS(Int)= 0.00002816 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00002816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27750 -0.00022 -0.00054 -0.00033 -0.00087 3.27662 R2 3.23656 0.00036 0.00021 0.00091 0.00112 3.23768 R3 2.56632 -0.00013 0.00090 -0.00138 -0.00048 2.56584 R4 2.53108 -0.00028 0.00075 -0.00138 -0.00062 2.53046 R5 2.64933 -0.00134 0.00002 -0.00311 -0.00308 2.64624 R6 1.82796 0.00170 0.00498 -0.00211 0.00287 1.83083 R7 2.54846 -0.00036 -0.00033 -0.00082 -0.00119 2.54727 R8 2.54422 0.00029 -0.00007 0.00024 0.00013 2.54434 R9 2.71759 0.00027 0.00128 -0.00139 -0.00010 2.71749 R10 2.49054 0.00006 0.00021 0.00004 0.00028 2.49082 R11 2.56355 -0.00014 -0.00018 -0.00018 -0.00031 2.56324 R12 2.48417 -0.00055 0.00005 -0.00118 -0.00112 2.48305 R13 2.45696 0.00022 -0.00049 0.00071 0.00022 2.45718 R14 2.60284 -0.00068 -0.00050 -0.00045 -0.00096 2.60188 R15 2.18895 0.00076 0.00049 -0.00015 0.00034 2.18929 R16 2.02937 0.00222 0.00277 0.00067 0.00344 2.03281 R17 2.03060 0.00192 0.00240 0.00101 0.00342 2.03402 R18 2.92539 0.00012 0.00056 -0.00323 -0.00267 2.92272 R19 2.05021 0.00095 0.00165 0.00124 0.00289 2.05310 R20 2.05160 0.00187 0.00185 0.00097 0.00282 2.05442 R21 2.95485 -0.00052 -0.00184 0.00289 0.00105 2.95590 R22 2.86842 -0.00028 0.00150 -0.00677 -0.00526 2.86315 R23 2.88934 -0.00066 0.00026 -0.00282 -0.00256 2.88678 R24 2.83094 0.00071 -0.00056 0.00216 0.00160 2.83253 R25 2.05581 0.00219 0.00068 0.00230 0.00297 2.05878 R26 2.04870 0.00266 0.00369 0.00062 0.00430 2.05301 R27 2.05084 0.00244 0.00259 0.00173 0.00432 2.05515 R28 2.05217 0.00167 0.00129 0.00177 0.00305 2.05522 R29 2.58347 0.00003 0.00021 0.00001 0.00022 2.58368 R30 2.02633 0.00257 0.00303 0.00106 0.00409 2.03042 R31 2.77091 -0.00011 0.00055 -0.00076 -0.00021 2.77070 R32 2.70224 -0.00151 0.00013 -0.00395 -0.00382 2.69842 R33 2.64102 0.00048 0.00018 0.00086 0.00104 2.64207 R34 2.64216 -0.00087 -0.00063 -0.00108 -0.00171 2.64045 R35 2.60877 0.00037 0.00012 0.00046 0.00058 2.60935 R36 2.03795 0.00180 0.00221 0.00078 0.00299 2.04094 R37 2.64263 -0.00050 -0.00011 -0.00090 -0.00101 2.64162 R38 2.03629 0.00201 0.00228 0.00100 0.00328 2.03957 R39 2.64026 -0.00056 -0.00076 -0.00032 -0.00108 2.63918 R40 2.61075 0.00069 0.00096 0.00001 0.00098 2.61173 R41 2.03652 0.00195 0.00217 0.00103 0.00320 2.03972 R42 2.03424 0.00240 0.00254 0.00114 0.00369 2.03793 R43 2.62854 -0.00026 -0.00020 -0.00073 -0.00093 2.62761 R44 2.62604 0.00037 0.00047 -0.00119 -0.00071 2.62533 R45 2.61349 -0.00027 0.00000 -0.00042 -0.00041 2.61307 R46 2.03076 0.00272 0.00266 0.00193 0.00460 2.03536 R47 2.61274 0.00000 -0.00054 0.00108 0.00054 2.61328 R48 2.62133 0.00002 0.00043 0.00010 0.00052 2.62186 R49 2.03350 0.00259 0.00272 0.00170 0.00442 2.03792 R50 2.60674 0.00054 0.00013 0.00077 0.00090 2.60764 R51 2.03549 0.00207 0.00198 0.00138 0.00336 2.03885 A1 1.55912 0.00066 -0.00020 0.00248 0.00229 1.56140 A2 1.86557 0.00119 0.00430 -0.00452 -0.00023 1.86534 A3 1.91540 0.00000 0.00016 0.00008 0.00034 1.91574 A4 2.11815 -0.00016 0.00072 -0.00018 0.00082 2.11897 A5 2.24769 0.00015 0.00009 -0.00107 -0.00069 2.24700 A6 1.78163 -0.00014 0.00015 -0.00134 -0.00128 1.78035 A7 1.78418 -0.00004 0.00038 -0.00172 -0.00133 1.78284 A8 1.95786 0.00091 0.00044 0.00236 0.00280 1.96066 A9 2.01560 0.00013 -0.00040 0.00180 0.00143 2.01703 A10 2.11904 0.00003 0.00018 -0.00042 -0.00022 2.11882 A11 2.14844 -0.00015 0.00028 -0.00161 -0.00131 2.14713 A12 1.92794 0.00005 -0.00033 0.00113 0.00073 1.92867 A13 2.13678 0.00023 0.00040 0.00061 0.00105 2.13783 A14 2.21846 -0.00028 -0.00008 -0.00174 -0.00178 2.21668 A15 1.97195 0.00106 0.00242 -0.00228 0.00015 1.97210 A16 1.88297 0.00022 0.00238 0.00076 0.00316 1.88613 A17 1.88217 -0.00084 -0.00428 0.00114 -0.00314 1.87903 A18 1.93022 -0.00013 0.00175 -0.00417 -0.00241 1.92782 A19 1.89480 -0.00044 -0.00341 0.00444 0.00103 1.89583 A20 1.90010 0.00009 0.00096 0.00028 0.00123 1.90133 A21 1.91386 0.00006 -0.00326 0.00902 0.00577 1.91963 A22 1.92775 0.00161 -0.00004 0.00301 0.00298 1.93074 A23 1.86868 -0.00209 0.00066 -0.01078 -0.01013 1.85855 A24 1.90768 -0.00231 -0.00406 0.00367 -0.00038 1.90729 A25 1.93581 0.00321 0.00591 -0.00536 0.00055 1.93636 A26 1.90993 -0.00041 0.00091 0.00020 0.00110 1.91103 A27 1.93801 -0.00019 0.00149 -0.00230 -0.00081 1.93720 A28 1.91425 0.00027 -0.00315 0.00821 0.00507 1.91932 A29 1.87687 -0.00004 0.00031 0.00032 0.00065 1.87752 A30 1.91848 0.00043 0.00156 -0.00093 0.00062 1.91910 A31 1.91417 0.00027 0.00209 -0.00269 -0.00060 1.91358 A32 1.90129 -0.00077 -0.00243 -0.00262 -0.00505 1.89624 A33 1.92279 -0.00143 -0.00221 -0.00416 -0.00638 1.91641 A34 1.93201 -0.00028 -0.00023 -0.00144 -0.00167 1.93034 A35 1.92870 -0.00015 -0.00014 -0.00083 -0.00097 1.92773 A36 1.89711 0.00071 -0.00112 0.00370 0.00257 1.89968 A37 1.89061 0.00080 0.00113 0.00229 0.00342 1.89403 A38 1.89163 0.00041 0.00265 0.00067 0.00332 1.89495 A39 1.98741 -0.00102 0.00011 -0.00319 -0.00307 1.98434 A40 2.15187 -0.00194 -0.00202 -0.00183 -0.00386 2.14801 A41 2.14374 0.00296 0.00177 0.00529 0.00706 2.15080 A42 1.93182 -0.00061 0.00011 -0.00207 -0.00195 1.92987 A43 2.10468 0.00035 0.00098 0.00019 0.00118 2.10586 A44 2.24646 0.00025 -0.00101 0.00181 0.00081 2.24726 A45 1.98857 0.00005 -0.00048 0.00039 -0.00009 1.98848 A46 2.08797 -0.00146 -0.00119 -0.00320 -0.00439 2.08359 A47 2.20661 0.00141 0.00169 0.00278 0.00447 2.21108 A48 2.11513 0.00146 0.00075 0.00415 0.00490 2.12003 A49 2.09633 -0.00171 -0.00100 -0.00466 -0.00566 2.09066 A50 2.07172 0.00026 0.00026 0.00051 0.00078 2.07250 A51 2.11029 -0.00022 -0.00010 -0.00037 -0.00046 2.10984 A52 2.09752 0.00021 -0.00012 0.00110 0.00098 2.09851 A53 2.07533 0.00000 0.00023 -0.00078 -0.00054 2.07478 A54 2.09375 -0.00025 -0.00025 -0.00072 -0.00097 2.09278 A55 2.10243 0.00006 -0.00016 0.00040 0.00024 2.10267 A56 2.08700 0.00019 0.00041 0.00031 0.00072 2.08772 A57 2.09597 -0.00002 -0.00047 0.00011 -0.00036 2.09560 A58 2.10011 -0.00048 -0.00004 -0.00124 -0.00128 2.09883 A59 2.08710 0.00051 0.00051 0.00114 0.00165 2.08875 A60 2.09452 -0.00016 -0.00023 -0.00040 -0.00063 2.09389 A61 2.08782 0.00011 0.00040 0.00009 0.00048 2.08831 A62 2.10085 0.00005 -0.00017 0.00032 0.00014 2.10099 A63 2.10892 -0.00014 -0.00016 -0.00018 -0.00034 2.10858 A64 2.07804 0.00005 0.00074 -0.00070 0.00004 2.07808 A65 2.09621 0.00008 -0.00058 0.00088 0.00029 2.09650 A66 2.10100 -0.00188 0.00008 -0.00200 -0.00191 2.09909 A67 2.13579 0.00227 0.00107 -0.00018 0.00089 2.13669 A68 2.04639 -0.00038 -0.00117 0.00218 0.00102 2.04741 A69 2.09223 -0.00007 -0.00038 -0.00153 -0.00190 2.09033 A70 2.08496 0.00009 0.00122 -0.00023 0.00099 2.08595 A71 2.10593 -0.00002 -0.00084 0.00176 0.00092 2.10685 A72 2.07391 -0.00044 -0.00104 -0.00036 -0.00140 2.07251 A73 2.07587 -0.00033 -0.00064 -0.00025 -0.00090 2.07497 A74 2.13340 0.00077 0.00169 0.00061 0.00230 2.13570 A75 2.06692 -0.00050 -0.00101 -0.00016 -0.00116 2.06576 A76 2.09151 0.00059 0.00167 0.00046 0.00214 2.09365 A77 2.12466 -0.00009 -0.00062 -0.00034 -0.00094 2.12372 A78 2.07885 -0.00018 -0.00064 -0.00023 -0.00088 2.07797 A79 2.12264 0.00012 0.00120 -0.00047 0.00073 2.12337 A80 2.08169 0.00006 -0.00056 0.00070 0.00015 2.08184 A81 2.07736 0.00076 0.00007 -0.00040 -0.00031 2.07705 A82 2.05714 -0.00112 -0.00153 0.00110 -0.00042 2.05671 A83 2.14854 0.00037 0.00152 -0.00089 0.00064 2.14917 A84 3.10804 0.00343 0.03036 0.02268 0.05304 3.16108 A85 3.15283 -0.00070 -0.01138 0.00749 -0.00389 3.14894 D1 0.00213 -0.00029 -0.00526 0.00685 0.00158 0.00371 D2 -3.12029 -0.00033 0.00077 -0.00920 -0.00837 -3.12867 D3 -0.00092 0.00028 0.00416 -0.00302 0.00114 0.00022 D4 -3.12141 0.00011 -0.00073 0.00022 -0.00050 -3.12190 D5 1.19814 -0.00110 0.04167 -0.03516 0.00652 1.20466 D6 -0.90530 0.00072 0.04879 -0.04744 0.00134 -0.90397 D7 -2.98350 0.00155 0.04732 -0.04291 0.00440 -2.97910 D8 -0.00098 0.00031 0.00771 -0.02139 -0.01367 -0.01465 D9 3.07916 0.00036 0.03418 -0.03986 -0.00568 3.07348 D10 -0.00374 -0.00010 -0.00417 0.01758 0.01342 0.00968 D11 3.13436 0.00033 -0.00459 0.01855 0.01397 -3.13486 D12 -3.07800 -0.00014 -0.03318 0.03777 0.00459 -3.07341 D13 0.06009 0.00029 -0.03359 0.03874 0.00515 0.06524 D14 -1.41796 0.00052 -0.00631 0.00069 -0.00562 -1.42358 D15 2.72594 -0.00017 -0.01186 0.00694 -0.00491 2.72103 D16 0.67620 0.00005 -0.01196 0.00560 -0.00636 0.66984 D17 1.64941 0.00057 0.02566 -0.02156 0.00409 1.65350 D18 -0.48988 -0.00012 0.02011 -0.01531 0.00480 -0.48508 D19 -2.53962 0.00010 0.02000 -0.01665 0.00335 -2.53627 D20 0.00545 -0.00043 -0.00913 0.01928 0.01016 0.01561 D21 3.13156 -0.00000 0.00112 0.00344 0.00456 3.13612 D22 -0.00764 0.00038 0.00680 -0.00934 -0.00254 -0.01018 D23 -3.13346 -0.00006 -0.00363 0.00678 0.00315 -3.13031 D24 0.00649 -0.00015 -0.00131 -0.00526 -0.00657 -0.00008 D25 -3.13140 -0.00061 -0.00088 -0.00629 -0.00716 -3.13856 D26 -0.00272 0.00021 0.00483 -0.00869 -0.00386 -0.00657 D27 3.11981 0.00019 -0.00125 0.00719 0.00598 3.12578 D28 0.00200 0.00001 -0.00152 0.00633 0.00482 0.00682 D29 3.13462 0.00001 0.00020 0.00428 0.00449 3.13911 D30 1.18662 -0.00096 0.00634 -0.01339 -0.00704 1.17958 D31 -2.98097 -0.00039 0.00177 -0.00172 0.00004 -2.98093 D32 -0.87362 -0.00038 0.00398 -0.00248 0.00151 -0.87211 D33 -2.98387 -0.00003 0.01240 -0.01701 -0.00460 -2.98847 D34 -0.86828 0.00053 0.00783 -0.00534 0.00248 -0.86580 D35 1.23908 0.00055 0.01004 -0.00610 0.00394 1.24302 D36 -0.90028 -0.00026 0.01249 -0.01640 -0.00390 -0.90418 D37 1.21531 0.00030 0.00792 -0.00473 0.00318 1.21849 D38 -2.96052 0.00032 0.01014 -0.00549 0.00465 -2.95587 D39 -0.99559 0.00104 0.02102 0.04160 0.06262 -0.93296 D40 1.12824 0.00164 0.02184 0.04445 0.06629 1.19453 D41 -3.08982 0.00085 0.01738 0.04603 0.06342 -3.02639 D42 -3.10272 0.00144 0.02765 0.02617 0.05382 -3.04891 D43 -0.97890 0.00204 0.02846 0.02902 0.05748 -0.92141 D44 1.08623 0.00124 0.02401 0.03060 0.05462 1.14085 D45 1.05740 -0.00080 0.02235 0.03034 0.05269 1.11009 D46 -3.10196 -0.00020 0.02317 0.03319 0.05635 -3.04561 D47 -1.03683 -0.00099 0.01872 0.03477 0.05349 -0.98334 D48 0.13470 -0.00100 -0.04191 -0.02365 -0.06556 0.06914 D49 -3.00685 -0.00156 -0.04704 -0.02145 -0.06848 -3.07533 D50 2.22219 -0.00037 -0.04208 -0.02238 -0.06446 2.15773 D51 -0.91936 -0.00094 -0.04721 -0.02018 -0.06738 -0.98674 D52 -1.95497 -0.00148 -0.04276 -0.02109 -0.06387 -2.01884 D53 1.18666 -0.00204 -0.04789 -0.01889 -0.06678 1.11988 D54 1.01651 0.00020 -0.00331 0.00493 0.00162 1.01813 D55 3.11531 -0.00003 -0.00628 0.00591 -0.00038 3.11493 D56 -1.07207 0.00021 -0.00321 0.00527 0.00206 -1.07002 D57 -1.10484 -0.00031 -0.00138 -0.00327 -0.00465 -1.10949 D58 0.99396 -0.00054 -0.00436 -0.00229 -0.00665 0.98731 D59 3.08976 -0.00030 -0.00128 -0.00293 -0.00422 3.08555 D60 3.08841 0.00021 -0.00066 0.00220 0.00154 3.08995 D61 -1.09598 -0.00002 -0.00363 0.00318 -0.00045 -1.09643 D62 0.99982 0.00021 -0.00056 0.00254 0.00198 1.00180 D63 2.17439 0.00008 -0.02024 0.04085 0.02060 2.19499 D64 -0.94634 0.00008 -0.01364 0.02348 0.00983 -0.93651 D65 -1.97331 0.00030 -0.01944 0.04276 0.02333 -1.94998 D66 1.18915 0.00031 -0.01283 0.02540 0.01256 1.20171 D67 0.12446 0.00042 -0.01744 0.03728 0.01986 0.14432 D68 -2.99627 0.00043 -0.01083 0.01992 0.00909 -2.98718 D69 -0.00037 -0.00022 -0.00245 -0.00109 -0.00354 -0.00391 D70 -3.13227 -0.00020 -0.00429 0.00116 -0.00313 -3.13539 D71 3.11794 -0.00005 0.00296 -0.00469 -0.00173 3.11621 D72 -0.01396 -0.00002 0.00112 -0.00244 -0.00131 -0.01528 D73 3.05057 -0.00031 0.00972 -0.02503 -0.01530 3.03526 D74 -0.09689 -0.00024 0.01174 -0.02337 -0.01163 -0.10852 D75 -0.10122 -0.00033 0.01166 -0.02737 -0.01571 -0.11693 D76 3.03451 -0.00025 0.01369 -0.02572 -0.01204 3.02248 D77 3.12544 0.00016 0.00758 -0.00067 0.00692 3.13236 D78 -0.02632 0.00013 0.01116 -0.00589 0.00528 -0.02104 D79 -0.01037 0.00010 0.00559 -0.00229 0.00330 -0.00707 D80 3.12105 0.00007 0.00917 -0.00750 0.00167 3.12272 D81 -3.12805 -0.00015 -0.00728 0.00110 -0.00617 -3.13422 D82 0.00788 -0.00020 -0.00768 0.00045 -0.00722 0.00066 D83 0.00782 -0.00008 -0.00530 0.00273 -0.00258 0.00525 D84 -3.13943 -0.00013 -0.00570 0.00208 -0.00363 3.14012 D85 0.00337 0.00002 -0.00079 0.00042 -0.00037 0.00300 D86 -3.14133 -0.00006 -0.00004 -0.00234 -0.00238 3.13947 D87 -3.12818 0.00004 -0.00433 0.00556 0.00123 -3.12694 D88 0.01031 -0.00004 -0.00357 0.00280 -0.00077 0.00953 D89 -3.13008 -0.00030 -0.00643 -0.00122 -0.00765 -3.13773 D90 0.00629 -0.00015 -0.00437 0.00105 -0.00332 0.00297 D91 0.01460 -0.00022 -0.00718 0.00152 -0.00566 0.00894 D92 -3.13222 -0.00007 -0.00511 0.00378 -0.00133 -3.13355 D93 3.12756 0.00032 0.00672 0.00166 0.00838 3.13593 D94 -0.01352 0.00029 0.00768 0.00012 0.00780 -0.00572 D95 -0.00880 0.00016 0.00465 -0.00062 0.00403 -0.00476 D96 3.13331 0.00013 0.00562 -0.00216 0.00345 3.13677 D97 0.00169 -0.00005 0.00022 -0.00130 -0.00107 0.00061 D98 -3.13419 -0.00000 0.00062 -0.00064 -0.00001 -3.13419 D99 -3.14043 -0.00002 -0.00075 0.00026 -0.00049 -3.14092 D100 0.00689 0.00003 -0.00035 0.00092 0.00058 0.00746 D101 3.13456 -0.00008 0.00011 -0.00105 -0.00094 3.13362 D102 -0.01956 -0.00025 0.00087 -0.00080 0.00006 -0.01950 D103 -0.00708 0.00045 0.00497 -0.00315 0.00183 -0.00525 D104 3.12199 0.00028 0.00573 -0.00289 0.00284 3.12482 D105 0.02438 -0.00039 -0.00382 0.00920 0.00538 0.02976 D106 -3.13610 0.00013 0.00255 -0.00269 -0.00013 -3.13623 D107 -3.11717 -0.00093 -0.00879 0.01133 0.00255 -3.11462 D108 0.00553 -0.00041 -0.00242 -0.00055 -0.00297 0.00256 D109 -3.13724 -0.00019 -0.00322 0.00245 -0.00077 -3.13801 D110 0.00194 -0.00018 -0.00381 0.00394 0.00013 0.00206 D111 0.01704 -0.00002 -0.00400 0.00221 -0.00179 0.01525 D112 -3.12697 -0.00002 -0.00459 0.00369 -0.00089 -3.12787 D113 -3.13891 -0.00014 -0.00080 0.00061 -0.00019 -3.13910 D114 -0.01181 0.00016 0.00572 -0.00255 0.00316 -0.00865 D115 0.00510 -0.00014 -0.00020 -0.00088 -0.00108 0.00401 D116 3.13220 0.00016 0.00631 -0.00404 0.00227 3.13447 D117 -0.00665 0.00019 0.00281 -0.00279 0.00002 -0.00663 D118 3.13295 0.00030 0.00248 -0.00357 -0.00109 3.13186 D119 -3.13346 -0.00013 -0.00384 0.00042 -0.00342 -3.13688 D120 0.00614 -0.00002 -0.00417 -0.00036 -0.00453 0.00161 D121 3.12430 0.00063 0.00480 -0.00820 -0.00339 3.12091 D122 0.00139 0.00009 -0.00150 0.00357 0.00207 0.00345 D123 -0.01535 0.00053 0.00512 -0.00743 -0.00230 -0.01765 D124 -3.13826 -0.00001 -0.00118 0.00434 0.00315 -3.13511 Item Value Threshold Converged? Maximum Force 0.003428 0.000002 NO RMS Force 0.000893 0.000001 NO Maximum Displacement 0.385393 0.000006 NO RMS Displacement 0.077577 0.000004 NO Predicted change in Energy=-7.349761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.839266 8.219742 6.723634 2 9 0 -1.784907 10.969089 3.020987 3 9 0 2.276401 9.263577 -0.121701 4 8 0 1.213925 8.365803 4.432146 5 7 0 1.082917 11.287222 4.976551 6 7 0 2.333044 11.088922 5.440073 7 7 0 2.224421 12.990222 4.217930 8 7 0 -0.467628 7.302984 6.513590 9 7 0 3.485500 3.882959 12.045080 10 6 0 2.976118 12.128962 4.948020 11 6 0 1.038630 12.425657 4.259042 12 6 0 0.037135 10.327471 5.207117 13 6 0 0.071769 9.145127 4.210649 14 6 0 -1.223668 8.285712 4.383724 15 6 0 -1.170495 7.033566 3.510271 16 6 0 -1.393275 7.899339 5.822017 17 6 0 -2.118628 7.503267 8.103042 18 6 0 -0.853973 7.071091 7.814627 19 6 0 2.767136 4.435465 11.323370 20 6 0 0.073601 6.402047 8.732070 21 6 0 -0.221536 6.256783 10.090943 22 6 0 0.656005 5.614962 10.942190 23 6 0 1.859265 5.103973 10.447076 24 6 0 2.167233 5.249879 9.092699 25 6 0 1.281226 5.892034 8.248461 26 6 0 0.161212 9.642922 2.782442 27 6 0 1.201687 9.227037 1.959123 28 6 0 1.267974 9.680396 0.654457 29 6 0 0.329915 10.546486 0.123125 30 6 0 -0.708619 10.973766 0.937884 31 6 0 -0.772300 10.516013 2.238089 32 1 0 4.023746 12.281646 5.138620 33 1 0 0.134271 12.783735 3.798114 34 1 0 1.092217 7.924769 5.286148 35 1 0 -2.070434 8.903586 4.086838 36 1 0 -2.661894 7.425103 9.026732 37 1 0 -1.140111 6.657241 10.493802 38 1 0 0.422360 5.508255 11.990476 39 1 0 3.098470 4.859112 8.711727 40 1 0 1.513494 6.000019 7.200897 41 1 0 1.954037 8.562444 2.349451 42 1 0 0.423004 10.880742 -0.897952 43 1 0 -1.464411 11.656043 0.581047 44 1 0 -0.915533 10.846383 5.147632 45 1 0 0.163944 9.936941 6.213750 46 1 0 -0.297273 6.441222 3.768896 47 1 0 -2.061708 6.427474 3.655648 48 1 0 -1.104360 7.305823 2.459402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.730770 0.000000 3 F 8.609195 5.411052 0.000000 4 O 4.658391 4.214435 4.761551 0.000000 5 N 5.276860 3.485664 5.613530 2.974598 0.000000 6 N 6.052480 4.777432 5.853924 3.111868 1.347959 7 N 7.394387 4.646759 5.720401 4.738380 2.186035 8 N 2.551319 5.232000 7.443165 2.879169 4.543218 9 N 9.334245 12.626349 13.358275 9.122100 10.514733 10 C 7.228658 5.265559 5.865330 4.187220 2.072088 11 C 6.229127 3.409799 5.542719 4.067323 1.346408 12 C 3.875052 2.917306 5.877285 2.415276 1.438034 13 C 3.955447 2.861709 4.862477 1.400331 2.489498 14 C 2.844238 3.061462 5.788398 2.439389 3.831558 15 C 3.810186 4.013134 5.481355 2.882736 5.032041 16 C 1.733915 4.174028 7.117264 2.991124 4.280665 17 C 1.713307 6.160404 9.490066 5.032430 5.860303 18 C 2.539892 6.248200 8.808605 4.170571 5.438932 19 C 8.179857 11.503865 12.431458 8.083872 9.490273 20 C 3.977766 7.545091 9.561900 4.862718 6.244003 21 C 4.695155 8.639110 10.935199 6.207294 7.291359 22 C 6.066136 9.867633 11.762132 7.089363 8.242915 23 C 6.756347 10.140334 11.365533 6.872800 8.292281 24 C 6.284710 9.230085 10.051212 5.686698 7.387011 25 C 4.972099 7.905956 9.078396 4.548441 6.312906 26 C 5.153766 2.367066 3.612751 2.336828 2.892643 27 C 6.328074 3.616911 2.342257 2.618725 3.655591 28 C 7.472472 4.072011 1.339061 4.000251 4.614827 29 C 7.682719 3.612295 2.344057 4.909635 4.967036 30 C 6.752719 2.344725 3.599696 4.765241 4.429299 31 C 5.446588 1.357785 4.053613 3.658193 3.396434 32 H 8.130945 6.320413 6.311334 4.871142 3.108636 33 H 6.183092 2.753200 5.687282 4.591925 2.127955 34 H 4.196419 4.762004 5.695571 0.968836 3.376689 35 H 2.830448 2.341766 6.061053 3.345962 4.051781 36 H 2.442779 7.028365 10.557488 6.084169 6.733761 37 H 4.420713 8.651634 11.452268 6.723418 7.537814 38 H 6.762395 10.730539 12.815800 8.119145 9.111967 39 H 7.106550 9.672834 9.904774 5.844930 7.702895 40 H 4.909324 7.283046 8.053153 3.654129 5.752185 41 H 6.498205 4.496955 2.588841 2.219020 3.883931 42 H 8.707003 4.498973 2.579315 5.946463 5.925411 43 H 7.171455 2.554981 4.495712 5.729758 5.093659 44 H 3.617151 2.300758 6.360785 3.346609 2.053633 45 H 3.496859 3.880345 6.712215 2.597123 2.049007 46 H 4.284313 4.824313 5.452176 2.535277 5.181416 47 H 3.637219 4.594092 6.413347 3.884565 5.937222 48 H 4.693487 3.768028 4.682354 3.223309 5.193434 6 7 8 9 10 6 N 0.000000 7 N 2.262825 0.000000 8 N 4.830065 6.697900 0.000000 9 N 9.842772 12.074636 7.610596 0.000000 10 C 1.318083 1.356410 6.131921 10.891478 0.000000 11 C 2.203907 1.313973 5.795997 11.814705 2.077637 12 C 2.430077 3.585102 3.333044 10.009031 3.456894 13 C 3.225397 4.406668 2.997996 10.036049 4.228738 14 C 4.650167 5.835171 2.464484 10.012836 5.720769 15 C 5.696037 6.892604 3.096214 10.219960 6.724922 16 C 4.919835 6.448094 1.300283 8.869062 6.143710 17 C 6.306006 8.003927 2.300493 7.749358 7.570182 18 C 5.651420 7.579502 1.376856 6.847770 6.961974 19 C 8.892138 11.133988 6.466866 1.158522 9.993931 20 C 6.157038 8.270885 2.454846 5.381719 7.452596 21 C 7.176770 9.263595 3.735311 4.816203 8.435468 22 C 7.940402 10.102973 4.870777 3.496032 9.151240 23 C 7.817554 10.056268 5.071724 2.586336 8.990965 24 C 6.889383 9.147653 4.220135 3.510392 8.071830 25 C 6.000084 8.216999 2.838846 4.827994 7.257054 26 C 3.724349 4.185915 4.448844 11.402830 4.335184 27 C 4.106532 4.506636 5.218407 11.640511 4.528055 28 C 5.101023 4.956620 6.556969 12.972046 5.229523 29 C 5.707600 5.131124 7.210716 14.017608 5.725926 30 C 5.434582 4.840199 6.679911 13.828955 5.567131 31 C 4.497120 4.361401 5.356891 12.581865 4.898567 32 H 2.090918 2.141803 6.844710 10.887003 1.075716 33 H 3.225372 2.141871 6.146114 12.588367 3.134821 34 H 3.402236 5.299226 2.079987 8.230868 4.619378 35 H 5.098780 5.929887 3.319644 10.927429 6.050815 36 H 7.158009 8.830131 3.338502 7.710231 8.399367 37 H 7.565896 9.529601 4.087946 5.612431 8.811286 38 H 8.814893 10.937995 5.831759 3.468054 9.997581 39 H 7.078145 9.331298 4.849884 3.494841 8.187257 40 H 5.446935 7.633247 2.468796 5.642416 6.691686 41 H 4.009823 4.813475 4.979031 10.874198 4.529598 42 H 6.622851 5.819559 8.277955 15.028970 6.500141 43 H 6.192934 5.349247 7.425481 14.708722 6.245991 44 H 3.270718 3.914039 3.823890 10.743982 4.102413 45 H 2.575001 4.189438 2.725163 9.038133 3.783563 46 H 5.595758 7.032068 2.881840 9.452477 6.667518 47 H 6.650347 7.858546 3.387543 10.374423 7.717310 48 H 5.917092 6.818035 4.103886 11.165484 6.790153 11 12 13 14 15 11 C 0.000000 12 C 2.510821 0.000000 13 C 3.420386 1.546637 0.000000 14 C 4.719394 2.537002 1.564195 0.000000 15 C 5.874993 3.897110 2.548026 1.527619 0.000000 16 C 5.370719 2.884442 2.508954 1.498913 2.478582 17 C 6.998182 4.583648 4.758599 3.904677 4.713080 18 C 6.700411 4.265817 4.259963 3.658289 4.316142 19 C 10.804427 8.920606 8.946325 8.883108 9.126861 20 C 7.564598 5.275944 5.288453 4.913168 5.404978 21 C 8.582197 6.363110 6.557927 6.139476 6.693965 22 C 9.549683 7.448611 7.623453 7.326633 7.783442 23 C 9.621448 7.619860 7.643238 7.509472 7.811661 24 C 8.725238 6.739215 6.587742 6.548965 6.744292 25 C 7.659148 5.520022 5.324408 5.190412 5.455683 26 C 3.270142 2.522509 1.515116 2.514759 3.018595 27 C 3.943018 3.621685 2.520475 3.556280 3.583939 28 C 4.536749 4.760292 3.789976 4.696898 4.594291 29 C 4.597757 5.097123 4.328776 5.067289 5.105350 30 C 4.023799 4.381802 3.829350 4.400536 4.728179 31 C 3.318201 3.083157 2.546129 3.127574 3.728866 32 H 3.115335 4.440333 5.130010 6.638727 7.561349 33 H 1.076355 2.833365 3.662453 4.734886 5.903364 34 H 4.616905 2.625342 1.920230 2.511567 3.011286 35 H 4.701162 2.779266 2.159330 1.089460 2.153903 36 H 7.837748 5.504358 5.798798 4.936261 5.727907 37 H 8.768910 6.542594 6.865584 6.323920 6.993730 38 H 10.392561 8.329899 8.595084 8.263556 8.762286 39 H 9.017869 7.180322 6.913071 7.010997 7.071595 40 H 7.082997 4.988150 4.572949 4.544548 4.678968 41 H 4.405556 3.867310 2.710444 3.783206 3.667106 42 H 5.418519 6.142220 5.406804 6.110794 6.064027 43 H 4.514994 5.041851 4.673175 5.086987 5.480331 44 H 2.665042 1.086455 2.178756 2.689896 4.157347 45 H 3.283240 1.087154 2.155894 2.828607 4.185584 46 H 6.151288 4.157311 2.764496 2.153686 1.086404 47 H 6.778967 4.692780 3.499341 2.164592 1.087540 48 H 5.834707 4.240672 2.798782 2.162737 1.087576 16 17 18 19 20 16 C 0.000000 17 C 2.426125 0.000000 18 C 2.224260 1.367227 0.000000 19 C 7.718311 6.607013 5.689485 0.000000 20 C 3.586365 2.532633 1.466191 4.223437 0.000000 21 C 4.721725 3.017355 2.498937 3.710558 1.398121 22 C 5.969430 4.396026 3.765899 2.448140 2.417298 23 C 6.307476 5.203339 4.261573 1.427945 2.795503 24 C 5.513095 4.942245 3.752062 2.449295 2.416783 25 C 4.131569 3.765133 2.477391 3.712761 1.397266 26 C 3.833475 6.171270 5.741759 10.337113 6.775620 27 C 4.839273 7.193304 6.569686 10.634798 7.424686 28 C 6.079316 8.467017 7.910699 11.982591 8.798973 29 C 6.515685 8.884572 8.522861 12.989616 9.558034 30 C 5.811679 8.085294 7.908324 12.754944 9.069830 31 C 4.480751 6.729554 6.555298 11.490996 7.733825 32 H 7.001126 8.327632 7.622535 10.069397 7.942683 33 H 5.503354 7.175744 7.052893 11.543616 8.066817 34 H 2.542730 4.292095 3.302973 7.171377 3.902645 35 H 2.116106 4.253599 4.328305 9.784354 5.694977 36 H 3.479151 1.074454 2.205244 6.609603 2.935370 37 H 4.840710 2.718270 2.726009 4.570673 2.154511 38 H 6.860299 5.054586 4.637801 2.663435 3.396720 39 H 6.145663 5.880490 4.617299 2.666447 3.395718 40 H 3.736045 4.033104 2.669974 4.584128 2.139956 41 H 4.868564 7.128271 6.322752 9.910818 6.995797 42 H 7.572689 9.944100 9.594433 14.014181 10.626294 43 H 6.448694 8.617073 8.585982 13.617645 9.818815 44 H 3.060736 4.621506 4.622714 9.633363 5.794714 45 H 2.594264 3.834362 3.436868 7.946765 4.341149 46 H 2.746385 4.819760 4.132141 8.395460 4.977166 47 H 2.703026 4.576012 4.378353 9.277920 5.507291 48 H 3.426793 5.737455 5.366211 10.089468 6.445988 21 22 23 24 25 21 C 0.000000 22 C 1.380810 0.000000 23 C 2.405314 1.397884 0.000000 24 C 2.777871 2.416136 1.396592 0.000000 25 C 2.405427 2.779181 2.406050 1.382067 0.000000 26 C 8.063908 9.113220 9.068189 7.946213 6.723166 27 C 8.773510 9.697441 9.459250 8.224231 7.119294 28 C 10.148252 11.078795 10.825371 9.572987 8.486504 29 C 10.865682 11.894471 11.770464 10.577478 9.412226 30 C 10.308524 11.430885 11.466178 10.369880 9.122939 31 C 8.950513 10.090675 10.178544 9.130098 7.856380 32 H 8.879577 9.458741 9.186058 8.278112 7.617064 33 H 9.073444 10.134167 10.303545 9.429982 8.283516 34 H 5.253016 6.125055 5.931309 4.774990 3.597643 35 H 6.817130 8.077398 8.386430 7.507732 6.133692 36 H 2.907380 4.237221 5.276921 5.296831 4.301651 37 H 1.080019 2.124483 3.378028 3.857756 3.389686 38 H 2.140823 1.079296 2.147143 3.392411 3.858448 39 H 3.857223 3.392921 2.146398 1.079371 2.141009 40 H 3.380625 3.857568 3.385282 2.137522 1.078424 41 H 8.365398 9.176475 8.805767 7.515978 6.510152 42 H 11.939524 12.960390 12.811853 11.600089 10.453737 43 H 11.006128 12.179660 12.301015 11.255043 9.977553 44 H 6.781031 7.963316 8.292098 7.509185 6.243915 45 H 5.359551 6.424934 6.644753 5.854065 4.663651 46 H 6.325190 7.283378 7.144017 5.986316 4.781189 47 H 6.695401 7.819197 7.952935 6.988004 5.705772 48 H 7.753726 8.826981 8.799668 7.676644 6.418958 26 27 28 29 30 26 C 0.000000 27 C 1.390469 0.000000 28 C 2.398884 1.382780 0.000000 29 C 2.813691 2.423184 1.382888 0.000000 30 C 2.435189 2.782672 2.379088 1.387427 0.000000 31 C 1.389263 2.374006 2.714565 2.385138 1.379901 32 H 5.237711 5.234870 5.870988 6.466093 6.461580 33 H 3.301064 4.143835 4.560545 4.306867 3.488175 34 H 3.176061 3.574491 4.956377 5.840489 5.607744 35 H 2.688552 3.916449 4.850736 4.916485 4.007006 36 H 7.202764 8.253807 9.519726 9.897887 9.046422 37 H 8.370950 9.215673 10.571237 11.173100 10.494482 38 H 10.097107 10.726824 12.108970 12.892880 12.381871 39 H 8.165093 8.262822 9.566352 10.666546 10.597904 40 H 5.884060 6.163365 7.514075 8.495062 8.300680 41 H 2.137553 1.077065 2.143246 3.395692 3.859629 42 H 3.891790 3.391749 2.136534 1.078421 2.158592 43 H 3.397270 3.860990 3.372610 2.158800 1.078914 44 H 2.863883 4.155899 5.129897 5.185244 4.216754 45 H 3.443883 4.436522 5.673661 6.123300 5.447121 46 H 3.381446 3.644574 4.758358 5.526138 5.359831 47 H 4.005367 4.622283 5.538540 5.929995 5.466797 48 H 2.677322 3.042893 3.811088 4.244671 3.990668 31 32 33 34 35 31 C 0.000000 32 H 5.876444 0.000000 33 H 2.897950 4.144522 0.000000 34 H 4.413800 5.253380 5.171214 0.000000 35 H 2.775418 7.046741 4.472096 3.521191 0.000000 36 H 7.694801 9.132426 7.991991 5.323061 5.190211 37 H 9.120428 9.326163 9.164618 5.805995 6.852792 38 H 11.027869 10.285754 10.960402 7.157951 8.955992 39 H 9.428222 8.289586 9.784157 5.015765 8.029006 40 H 7.088619 7.072001 7.713624 2.747436 5.565304 41 H 3.355852 5.088775 4.819696 3.126268 4.396732 42 H 3.375875 7.167153 5.075213 6.886851 5.913926 43 H 2.127082 7.161196 3.765235 6.526617 4.498206 44 H 2.931740 5.143591 2.583915 3.547686 2.496706 45 H 4.125257 4.642372 3.733686 2.402285 3.253309 46 H 4.378691 7.393098 6.357244 2.536463 3.050971 47 H 4.515329 8.573406 6.726416 3.853267 2.513391 48 H 3.234897 7.631153 5.773549 3.632979 2.476831 36 37 38 39 40 36 H 0.000000 37 H 2.248940 0.000000 38 H 4.687292 2.449799 0.000000 39 H 6.313900 4.937067 4.281723 0.000000 40 H 4.774767 4.279811 4.936849 2.469094 0.000000 41 H 8.196733 8.918183 10.228561 7.450030 5.504237 42 H 10.952506 12.249627 13.963352 11.651784 9.518508 43 H 9.521786 11.106570 13.096957 11.538029 9.202225 44 H 5.459153 6.795652 8.781235 8.041294 5.796837 45 H 4.712490 5.547598 7.283585 6.374613 4.277278 46 H 5.848444 6.780959 8.305582 6.202074 3.905403 47 H 5.495820 6.903803 8.745566 7.392641 5.053076 48 H 6.750552 8.060615 9.818528 7.920969 5.571361 41 42 43 44 45 41 H 0.000000 42 H 4.273663 0.000000 43 H 4.937955 2.520093 0.000000 44 H 4.613093 6.192088 4.670173 0.000000 45 H 4.475095 7.178731 6.110171 1.768887 0.000000 46 H 3.403351 6.481327 6.222455 4.657102 4.290697 47 H 4.731855 6.836714 6.094905 4.802760 4.879936 48 H 3.308319 5.136605 4.752080 4.449472 4.756732 46 47 48 46 H 0.000000 47 H 1.768119 0.000000 48 H 1.764567 1.766073 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420713 0.0697093 0.0654011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.2998919013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3132.2600934232 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.065442 0.004119 -0.007499 Rot= 0.999998 -0.000040 0.001174 -0.001417 Ang= -0.21 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53838583 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000235395 0.000530690 -0.000132656 2 9 -0.000039777 0.000216069 -0.000047797 3 9 0.000169197 0.000009938 -0.000105918 4 8 -0.001003373 -0.001378502 0.002082785 5 7 -0.000440760 0.001188105 0.002075255 6 7 0.000501416 -0.001258244 -0.002488944 7 7 -0.000002662 -0.000353730 0.000071231 8 7 0.000701664 0.001091283 -0.000310228 9 7 0.000757045 0.000165129 -0.000071695 10 6 -0.000569788 0.001031203 0.001667810 11 6 0.000745241 -0.001297266 -0.001226661 12 6 0.000243048 -0.000193390 -0.000015367 13 6 -0.000536861 0.000287925 -0.000514411 14 6 0.000346933 0.000213737 0.000476393 15 6 -0.000178618 0.000394971 -0.000120610 16 6 0.000915397 -0.000798772 0.000308238 17 6 0.000179521 -0.000177848 -0.001178131 18 6 0.000122136 0.000069783 -0.000731452 19 6 -0.001250232 -0.000375051 0.000514680 20 6 0.000174519 -0.000133433 0.000224508 21 6 0.000681127 -0.000034006 -0.000348222 22 6 0.000316844 0.000023181 -0.000542253 23 6 0.000540284 0.000243958 -0.000595240 24 6 -0.000446795 0.000274648 0.000554750 25 6 -0.000431715 -0.000118454 0.000529505 26 6 -0.000169095 0.000103025 -0.000620806 27 6 -0.000315062 0.000543109 -0.000644022 28 6 -0.000435125 0.000295001 0.000318737 29 6 0.000362848 -0.000308286 0.000737689 30 6 0.000263930 -0.000409927 0.000071518 31 6 0.000272523 0.000005547 -0.000299480 32 1 0.000883749 0.000152317 0.000159025 33 1 -0.000943808 0.000135086 -0.000358335 34 1 0.000307974 0.000337396 0.000345965 35 1 -0.000382972 0.000544962 0.000140594 36 1 -0.000464752 -0.000170962 0.000900789 37 1 -0.000717748 0.000248234 0.000181279 38 1 -0.000207326 -0.000111226 0.000712927 39 1 0.000589499 -0.000352243 -0.000275313 40 1 0.000114647 0.000010831 -0.000788339 41 1 0.000510415 -0.000529160 -0.000006327 42 1 -0.000094407 0.000217329 -0.000868386 43 1 -0.000546173 0.000519616 -0.000213492 44 1 -0.000697901 -0.000105813 0.000008997 45 1 0.000198966 -0.000080884 0.000592435 46 1 0.000706670 -0.000536237 0.000283347 47 1 -0.000668118 -0.000407943 0.000175724 48 1 0.000172868 0.000278305 -0.000630094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002488944 RMS 0.000620925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001797027 RMS 0.000443174 Search for a local minimum. Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.39D-04 DEPred=-7.35D-04 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 6.0000D-01 7.6380D-01 Trust test= 7.34D-01 RLast= 2.55D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00235 0.00315 0.00389 0.00423 0.00798 Eigenvalues --- 0.00939 0.01049 0.01209 0.01241 0.01501 Eigenvalues --- 0.01549 0.01618 0.01767 0.01804 0.02042 Eigenvalues --- 0.02074 0.02122 0.02148 0.02154 0.02175 Eigenvalues --- 0.02177 0.02183 0.02198 0.02213 0.02218 Eigenvalues --- 0.02221 0.02263 0.02269 0.02318 0.02330 Eigenvalues --- 0.02354 0.02385 0.02407 0.02465 0.02528 Eigenvalues --- 0.02598 0.03084 0.04221 0.04391 0.04758 Eigenvalues --- 0.05260 0.05416 0.05623 0.05716 0.05801 Eigenvalues --- 0.06963 0.07354 0.08230 0.09529 0.12845 Eigenvalues --- 0.15763 0.15920 0.15990 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16015 0.16067 0.16634 Eigenvalues --- 0.17210 0.18205 0.19275 0.22006 0.22096 Eigenvalues --- 0.22418 0.22963 0.23222 0.23362 0.23744 Eigenvalues --- 0.23966 0.23983 0.24501 0.24775 0.24969 Eigenvalues --- 0.24976 0.24997 0.24998 0.25000 0.25155 Eigenvalues --- 0.25350 0.26805 0.27575 0.28558 0.29675 Eigenvalues --- 0.30804 0.31914 0.32877 0.34811 0.35803 Eigenvalues --- 0.37562 0.39145 0.39598 0.41972 0.42421 Eigenvalues --- 0.42709 0.43095 0.44213 0.45738 0.45871 Eigenvalues --- 0.45935 0.46599 0.46645 0.47098 0.47315 Eigenvalues --- 0.47698 0.47772 0.48493 0.49065 0.49688 Eigenvalues --- 0.49865 0.50528 0.50613 0.51589 0.52457 Eigenvalues --- 0.52742 0.54467 0.54889 0.58080 0.59543 Eigenvalues --- 0.60894 0.61987 0.62310 0.63075 0.63727 Eigenvalues --- 0.64981 0.66290 0.67773 0.68855 0.75018 Eigenvalues --- 0.78790 1.23016 1.38389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-4.12662197D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.09403 0.18919 -0.28322 Iteration 1 RMS(Cart)= 0.04425001 RMS(Int)= 0.00026106 Iteration 2 RMS(Cart)= 0.00078235 RMS(Int)= 0.00002519 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27662 -0.00006 0.00022 -0.00038 -0.00016 3.27646 R2 3.23768 -0.00001 -0.00001 0.00057 0.00055 3.23823 R3 2.56584 0.00008 -0.00054 -0.00007 -0.00061 2.56523 R4 2.53046 0.00018 -0.00047 -0.00020 -0.00067 2.52978 R5 2.64624 0.00040 -0.00030 -0.00073 -0.00103 2.64521 R6 1.83083 0.00011 -0.00246 0.00221 -0.00026 1.83058 R7 2.54727 0.00019 0.00007 -0.00027 -0.00019 2.54708 R8 2.54434 -0.00036 0.00005 -0.00024 -0.00016 2.54418 R9 2.71749 -0.00012 -0.00071 -0.00030 -0.00102 2.71647 R10 2.49082 0.00011 -0.00009 0.00017 0.00006 2.49087 R11 2.56324 0.00013 0.00007 0.00000 0.00005 2.56329 R12 2.48305 0.00026 -0.00013 -0.00025 -0.00037 2.48267 R13 2.45718 -0.00057 0.00029 -0.00047 -0.00018 2.45700 R14 2.60188 -0.00057 0.00019 -0.00119 -0.00100 2.60088 R15 2.18929 0.00035 -0.00024 0.00037 0.00014 2.18943 R16 2.03281 0.00091 -0.00120 0.00299 0.00179 2.03460 R17 2.03402 0.00099 -0.00100 0.00304 0.00204 2.03606 R18 2.92272 -0.00029 -0.00056 -0.00132 -0.00187 2.92085 R19 2.05310 0.00056 -0.00063 0.00248 0.00185 2.05495 R20 2.05442 0.00060 -0.00075 0.00257 0.00182 2.05624 R21 2.95590 -0.00169 0.00111 -0.00357 -0.00246 2.95344 R22 2.86315 0.00180 -0.00132 0.00196 0.00064 2.86380 R23 2.88678 0.00039 -0.00038 -0.00015 -0.00053 2.88625 R24 2.83253 -0.00125 0.00046 -0.00180 -0.00134 2.83119 R25 2.05878 0.00057 -0.00009 0.00268 0.00259 2.06137 R26 2.05301 0.00093 -0.00162 0.00344 0.00182 2.05482 R27 2.05515 0.00080 -0.00102 0.00323 0.00221 2.05737 R28 2.05522 0.00069 -0.00042 0.00269 0.00227 2.05749 R29 2.58368 0.00036 -0.00010 0.00047 0.00037 2.58406 R30 2.03042 0.00102 -0.00128 0.00332 0.00204 2.03246 R31 2.77070 0.00022 -0.00032 0.00030 -0.00002 2.77068 R32 2.69842 0.00006 -0.00043 -0.00127 -0.00170 2.69673 R33 2.64207 -0.00014 -0.00000 0.00016 0.00016 2.64223 R34 2.64045 0.00000 0.00019 -0.00062 -0.00044 2.64001 R35 2.60935 0.00011 -0.00001 0.00030 0.00029 2.60964 R36 2.04094 0.00077 -0.00093 0.00271 0.00177 2.04271 R37 2.64162 -0.00000 -0.00004 -0.00034 -0.00037 2.64125 R38 2.03957 0.00075 -0.00094 0.00280 0.00186 2.04143 R39 2.63918 -0.00005 0.00032 -0.00051 -0.00019 2.63899 R40 2.61173 0.00033 -0.00044 0.00075 0.00032 2.61205 R41 2.03972 0.00073 -0.00089 0.00276 0.00187 2.04159 R42 2.03793 0.00079 -0.00105 0.00299 0.00194 2.03987 R43 2.62761 0.00050 0.00002 0.00027 0.00030 2.62790 R44 2.62533 0.00046 -0.00033 0.00054 0.00021 2.62554 R45 2.61307 0.00005 -0.00004 -0.00011 -0.00015 2.61293 R46 2.03536 0.00068 -0.00103 0.00313 0.00210 2.03746 R47 2.61328 -0.00021 0.00035 -0.00007 0.00028 2.61356 R48 2.62186 -0.00009 -0.00018 -0.00000 -0.00019 2.62167 R49 2.03792 0.00088 -0.00108 0.00330 0.00222 2.04014 R50 2.60764 0.00010 0.00001 0.00043 0.00044 2.60808 R51 2.03885 0.00078 -0.00077 0.00292 0.00215 2.04101 A1 1.56140 -0.00071 0.00033 -0.00064 -0.00032 1.56108 A2 1.86534 0.00016 -0.00238 0.00100 -0.00138 1.86397 A3 1.91574 0.00010 -0.00006 0.00018 -0.00007 1.91567 A4 2.11897 0.00049 -0.00032 0.00097 0.00044 2.11941 A5 2.24700 -0.00061 -0.00012 -0.00183 -0.00216 2.24484 A6 1.78035 0.00022 -0.00020 0.00043 0.00018 1.78053 A7 1.78284 0.00034 -0.00033 0.00047 0.00010 1.78295 A8 1.96066 -0.00055 0.00002 -0.00017 -0.00015 1.96051 A9 2.01703 -0.00045 0.00036 -0.00048 -0.00024 2.01679 A10 2.11882 0.00025 -0.00012 0.00079 0.00063 2.11945 A11 2.14713 0.00022 -0.00028 0.00011 -0.00020 2.14693 A12 1.92867 -0.00018 0.00025 -0.00010 0.00013 1.92880 A13 2.13783 -0.00015 -0.00012 -0.00023 -0.00040 2.13743 A14 2.21668 0.00033 -0.00012 0.00037 0.00020 2.21688 A15 1.97210 -0.00030 -0.00131 -0.00040 -0.00172 1.97038 A16 1.88613 0.00033 -0.00101 0.00266 0.00163 1.88776 A17 1.87903 0.00000 0.00205 -0.00130 0.00075 1.87979 A18 1.92782 -0.00029 -0.00119 -0.00224 -0.00343 1.92438 A19 1.89583 0.00032 0.00197 0.00118 0.00315 1.89897 A20 1.90133 -0.00006 -0.00041 0.00013 -0.00027 1.90106 A21 1.91963 -0.00030 0.00233 -0.00142 0.00088 1.92051 A22 1.93074 -0.00094 0.00030 -0.00506 -0.00479 1.92594 A23 1.85855 0.00112 -0.00131 0.00377 0.00247 1.86103 A24 1.90729 0.00014 0.00219 -0.00329 -0.00112 1.90618 A25 1.93636 -0.00021 -0.00319 0.00369 0.00051 1.93687 A26 1.91103 0.00019 -0.00039 0.00247 0.00208 1.91311 A27 1.93720 0.00049 -0.00089 -0.00055 -0.00146 1.93574 A28 1.91932 -0.00156 0.00220 -0.00640 -0.00420 1.91512 A29 1.87752 0.00040 -0.00011 0.00330 0.00318 1.88070 A30 1.91910 0.00044 -0.00080 -0.00009 -0.00089 1.91820 A31 1.91358 -0.00031 -0.00121 0.00216 0.00095 1.91453 A32 1.89624 0.00054 0.00086 0.00173 0.00259 1.89883 A33 1.91641 0.00001 0.00061 -0.00290 -0.00229 1.91413 A34 1.93034 -0.00008 -0.00003 -0.00082 -0.00086 1.92949 A35 1.92773 -0.00013 -0.00001 -0.00069 -0.00070 1.92703 A36 1.89968 0.00002 0.00086 0.00122 0.00207 1.90176 A37 1.89403 0.00005 -0.00030 0.00167 0.00137 1.89540 A38 1.89495 0.00014 -0.00114 0.00165 0.00051 1.89546 A39 1.98434 0.00097 -0.00035 0.00080 0.00043 1.98477 A40 2.14801 0.00024 0.00075 -0.00115 -0.00042 2.14759 A41 2.15080 -0.00122 -0.00031 0.00029 -0.00003 2.15077 A42 1.92987 0.00021 -0.00025 -0.00005 -0.00031 1.92956 A43 2.10586 -0.00001 -0.00043 0.00043 0.00001 2.10587 A44 2.24726 -0.00020 0.00063 -0.00028 0.00035 2.24762 A45 1.98848 0.00008 0.00025 0.00009 0.00034 1.98882 A46 2.08359 0.00011 0.00024 -0.00153 -0.00128 2.08230 A47 2.21108 -0.00019 -0.00050 0.00145 0.00095 2.21203 A48 2.12003 -0.00024 0.00005 0.00145 0.00150 2.12152 A49 2.09066 0.00020 0.00002 -0.00178 -0.00176 2.08890 A50 2.07250 0.00005 -0.00007 0.00034 0.00026 2.07276 A51 2.10984 0.00004 0.00001 -0.00014 -0.00014 2.10970 A52 2.09851 -0.00012 0.00016 0.00008 0.00024 2.09874 A53 2.07478 0.00008 -0.00018 0.00005 -0.00013 2.07465 A54 2.09278 -0.00001 0.00005 -0.00031 -0.00026 2.09252 A55 2.10267 -0.00002 0.00011 0.00009 0.00020 2.10287 A56 2.08772 0.00003 -0.00016 0.00022 0.00006 2.08778 A57 2.09560 -0.00028 0.00022 -0.00043 -0.00021 2.09539 A58 2.09883 0.00025 -0.00010 -0.00014 -0.00024 2.09859 A59 2.08875 0.00002 -0.00013 0.00057 0.00045 2.08920 A60 2.09389 -0.00003 0.00007 -0.00024 -0.00018 2.09371 A61 2.08831 0.00001 -0.00017 0.00004 -0.00013 2.08818 A62 2.10099 0.00002 0.00011 0.00020 0.00031 2.10130 A63 2.10858 -0.00007 0.00006 -0.00019 -0.00014 2.10845 A64 2.07808 0.00002 -0.00040 -0.00022 -0.00062 2.07746 A65 2.09650 0.00005 0.00035 0.00040 0.00075 2.09725 A66 2.09909 0.00086 -0.00022 0.00071 0.00048 2.09956 A67 2.13669 -0.00023 -0.00050 0.00046 -0.00005 2.13663 A68 2.04741 -0.00062 0.00074 -0.00116 -0.00042 2.04699 A69 2.09033 0.00005 0.00003 -0.00028 -0.00025 2.09008 A70 2.08595 0.00022 -0.00058 0.00096 0.00038 2.08633 A71 2.10685 -0.00027 0.00055 -0.00067 -0.00013 2.10672 A72 2.07251 -0.00014 0.00044 -0.00070 -0.00026 2.07225 A73 2.07497 -0.00021 0.00027 -0.00076 -0.00049 2.07448 A74 2.13570 0.00035 -0.00071 0.00147 0.00076 2.13645 A75 2.06576 -0.00013 0.00044 -0.00088 -0.00044 2.06532 A76 2.09365 0.00018 -0.00072 0.00118 0.00046 2.09411 A77 2.12372 -0.00005 0.00025 -0.00027 -0.00002 2.12370 A78 2.07797 -0.00006 0.00027 -0.00044 -0.00017 2.07781 A79 2.12337 0.00007 -0.00059 0.00016 -0.00043 2.12294 A80 2.08184 -0.00001 0.00032 0.00027 0.00059 2.08243 A81 2.07705 0.00001 -0.00007 0.00021 0.00012 2.07717 A82 2.05671 -0.00042 0.00080 -0.00155 -0.00077 2.05595 A83 2.14917 0.00042 -0.00078 0.00131 0.00053 2.14970 A84 3.16108 -0.00150 -0.01167 0.01954 0.00787 3.16895 A85 3.14894 -0.00024 0.00588 -0.01882 -0.01295 3.13600 D1 0.00371 -0.00030 0.00303 -0.01059 -0.00756 -0.00385 D2 -3.12867 -0.00009 -0.00121 -0.00410 -0.00531 -3.13397 D3 0.00022 0.00023 -0.00217 0.00899 0.00682 0.00704 D4 -3.12190 0.00009 0.00035 0.00355 0.00390 -3.11801 D5 1.20466 -0.00061 -0.02225 -0.01489 -0.03713 1.16753 D6 -0.90397 0.00001 -0.02664 -0.00657 -0.03321 -0.93718 D7 -2.97910 -0.00037 -0.02555 -0.00900 -0.03455 -3.01365 D8 -0.01465 0.00119 -0.00552 0.02845 0.02294 0.00829 D9 3.07348 0.00074 -0.01929 0.01608 -0.00324 3.07024 D10 0.00968 -0.00094 0.00355 -0.02177 -0.01821 -0.00853 D11 -3.13486 -0.00041 0.00383 -0.00714 -0.00331 -3.13817 D12 -3.07341 -0.00049 0.01863 -0.00835 0.01027 -3.06314 D13 0.06524 0.00003 0.01891 0.00628 0.02517 0.09041 D14 -1.42358 -0.00001 0.00293 0.00291 0.00584 -1.41774 D15 2.72103 0.00032 0.00604 0.00413 0.01017 2.73120 D16 0.66984 0.00021 0.00597 0.00326 0.00922 0.67906 D17 1.65350 -0.00052 -0.01369 -0.01192 -0.02561 1.62788 D18 -0.48508 -0.00019 -0.01058 -0.01071 -0.02128 -0.50636 D19 -2.53627 -0.00030 -0.01066 -0.01158 -0.02224 -2.55850 D20 0.01561 -0.00112 0.00596 -0.02733 -0.02136 -0.00576 D21 3.13612 -0.00028 -0.00018 -0.00566 -0.00584 3.13028 D22 -0.01018 0.00059 -0.00397 0.01506 0.01109 0.00091 D23 -3.13031 -0.00026 0.00229 -0.00701 -0.00472 -3.13503 D24 -0.00008 0.00023 0.00010 0.00455 0.00465 0.00457 D25 -3.13856 -0.00033 -0.00019 -0.01089 -0.01110 3.13353 D26 -0.00657 0.00028 -0.00301 0.00909 0.00609 -0.00049 D27 3.12578 0.00008 0.00125 0.00259 0.00383 3.12961 D28 0.00682 -0.00010 0.00129 -0.00195 -0.00066 0.00616 D29 3.13911 -0.00003 0.00031 -0.00064 -0.00033 3.13878 D30 1.17958 0.00090 -0.00414 0.02623 0.02208 1.20166 D31 -2.98093 -0.00036 -0.00097 0.01695 0.01599 -2.96495 D32 -0.87211 -0.00017 -0.00204 0.02021 0.01817 -0.85394 D33 -2.98847 0.00091 -0.00724 0.02776 0.02052 -2.96795 D34 -0.86580 -0.00035 -0.00406 0.01848 0.01443 -0.85137 D35 1.24302 -0.00016 -0.00514 0.02174 0.01661 1.25964 D36 -0.90418 0.00087 -0.00722 0.02732 0.02008 -0.88410 D37 1.21849 -0.00040 -0.00405 0.01803 0.01399 1.23248 D38 -2.95587 -0.00020 -0.00512 0.02130 0.01617 -2.93970 D39 -0.93296 -0.00080 -0.00565 -0.02769 -0.03333 -0.96629 D40 1.19453 -0.00098 -0.00575 -0.03251 -0.03825 1.15628 D41 -3.02639 -0.00096 -0.00357 -0.03206 -0.03563 -3.06202 D42 -3.04891 0.00007 -0.01011 -0.02055 -0.03066 -3.07957 D43 -0.92141 -0.00011 -0.01021 -0.02537 -0.03558 -0.95700 D44 1.14085 -0.00009 -0.00804 -0.02492 -0.03296 1.10789 D45 1.11009 0.00012 -0.00731 -0.02458 -0.03189 1.07820 D46 -3.04561 -0.00006 -0.00741 -0.02940 -0.03681 -3.08242 D47 -0.98334 -0.00004 -0.00524 -0.02895 -0.03419 -1.01753 D48 0.06914 -0.00014 0.01683 -0.02799 -0.01117 0.05797 D49 -3.07533 -0.00008 0.01937 -0.02922 -0.00986 -3.08519 D50 2.15773 0.00007 0.01703 -0.02534 -0.00831 2.14942 D51 -0.98674 0.00012 0.01957 -0.02657 -0.00700 -0.99374 D52 -2.01884 0.00024 0.01746 -0.02547 -0.00801 -2.02685 D53 1.11988 0.00029 0.02000 -0.02670 -0.00671 1.11317 D54 1.01813 -0.00061 0.00197 -0.00014 0.00182 1.01995 D55 3.11493 -0.00063 0.00341 -0.00102 0.00239 3.11732 D56 -1.07002 -0.00059 0.00195 0.00005 0.00201 -1.06801 D57 -1.10949 0.00074 0.00032 0.00836 0.00868 -1.10081 D58 0.98731 0.00072 0.00177 0.00748 0.00924 0.99655 D59 3.08555 0.00076 0.00031 0.00855 0.00886 3.09441 D60 3.08995 -0.00001 0.00051 0.00495 0.00546 3.09541 D61 -1.09643 -0.00003 0.00195 0.00407 0.00603 -1.09041 D62 1.00180 0.00001 0.00049 0.00515 0.00565 1.00745 D63 2.19499 0.00011 0.01304 0.02726 0.04030 2.23529 D64 -0.93651 0.00033 0.00841 0.03436 0.04276 -0.89375 D65 -1.94998 -0.00002 0.01286 0.02227 0.03513 -1.91484 D66 1.20171 0.00020 0.00822 0.02937 0.03759 1.23930 D67 0.14432 0.00020 0.01143 0.02591 0.03735 0.18167 D68 -2.98718 0.00042 0.00680 0.03301 0.03981 -2.94737 D69 -0.00391 -0.00013 0.00101 -0.00603 -0.00502 -0.00893 D70 -3.13539 -0.00021 0.00206 -0.00743 -0.00537 -3.14076 D71 3.11621 0.00003 -0.00179 -0.00001 -0.00180 3.11441 D72 -0.01528 -0.00004 -0.00074 -0.00141 -0.00215 -0.01742 D73 3.03526 -0.00029 -0.00677 -0.01966 -0.02644 3.00883 D74 -0.10852 -0.00027 -0.00754 -0.01786 -0.02539 -0.13391 D75 -0.11693 -0.00021 -0.00788 -0.01819 -0.02607 -0.14299 D76 3.02248 -0.00020 -0.00864 -0.01638 -0.02502 2.99745 D77 3.13236 0.00007 -0.00351 0.00414 0.00062 3.13299 D78 -0.02104 0.00007 -0.00563 0.00370 -0.00193 -0.02297 D79 -0.00707 0.00005 -0.00276 0.00235 -0.00041 -0.00747 D80 3.12272 0.00006 -0.00487 0.00192 -0.00296 3.11976 D81 -3.13422 -0.00007 0.00341 -0.00399 -0.00058 -3.13480 D82 0.00066 -0.00008 0.00353 -0.00478 -0.00125 -0.00059 D83 0.00525 -0.00006 0.00267 -0.00223 0.00044 0.00568 D84 3.14012 -0.00007 0.00279 -0.00302 -0.00024 3.13989 D85 0.00300 -0.00001 0.00040 0.00009 0.00049 0.00349 D86 3.13947 0.00000 -0.00020 -0.00074 -0.00094 3.13853 D87 -3.12694 -0.00001 0.00249 0.00052 0.00301 -3.12393 D88 0.00953 0.00000 0.00189 -0.00031 0.00158 0.01111 D89 -3.13773 -0.00003 0.00281 -0.00484 -0.00203 -3.13976 D90 0.00297 -0.00003 0.00208 -0.00269 -0.00060 0.00237 D91 0.00894 -0.00004 0.00341 -0.00402 -0.00061 0.00833 D92 -3.13355 -0.00004 0.00268 -0.00187 0.00081 -3.13273 D93 3.13593 0.00003 -0.00290 0.00496 0.00207 3.13800 D94 -0.00572 0.00007 -0.00348 0.00543 0.00195 -0.00377 D95 -0.00476 0.00003 -0.00217 0.00281 0.00064 -0.00413 D96 3.13677 0.00007 -0.00276 0.00328 0.00052 3.13729 D97 0.00061 0.00002 -0.00022 -0.00034 -0.00056 0.00005 D98 -3.13419 0.00003 -0.00034 0.00047 0.00013 -3.13407 D99 -3.14092 -0.00002 0.00037 -0.00081 -0.00044 -3.14136 D100 0.00746 -0.00002 0.00025 -0.00000 0.00024 0.00770 D101 3.13362 0.00006 -0.00015 0.00083 0.00068 3.13429 D102 -0.01950 0.00009 -0.00047 0.00133 0.00086 -0.01864 D103 -0.00525 0.00000 -0.00256 0.00200 -0.00056 -0.00581 D104 3.12482 0.00003 -0.00287 0.00249 -0.00038 3.12444 D105 0.02976 0.00004 0.00260 0.00149 0.00409 0.03385 D106 -3.13623 -0.00000 -0.00141 0.00030 -0.00112 -3.13735 D107 -3.11462 0.00010 0.00506 0.00030 0.00536 -3.10926 D108 0.00256 0.00005 0.00105 -0.00090 0.00015 0.00272 D109 -3.13801 -0.00002 0.00169 -0.00128 0.00041 -3.13760 D110 0.00206 -0.00005 0.00210 -0.00169 0.00041 0.00248 D111 0.01525 -0.00005 0.00202 -0.00180 0.00023 0.01548 D112 -3.12787 -0.00008 0.00243 -0.00221 0.00023 -3.12764 D113 -3.13910 0.00001 0.00042 -0.00024 0.00017 -3.13892 D114 -0.00865 0.00006 -0.00284 0.00263 -0.00021 -0.00885 D115 0.00401 0.00004 0.00001 0.00017 0.00018 0.00419 D116 3.13447 0.00009 -0.00325 0.00304 -0.00020 3.13426 D117 -0.00663 0.00001 -0.00154 0.00096 -0.00058 -0.00720 D118 3.13186 -0.00004 -0.00146 -0.00036 -0.00182 3.13004 D119 -3.13688 -0.00003 0.00178 -0.00198 -0.00019 -3.13707 D120 0.00161 -0.00008 0.00186 -0.00330 -0.00144 0.00017 D121 3.12091 -0.00010 -0.00295 -0.00175 -0.00471 3.11620 D122 0.00345 -0.00006 0.00102 -0.00059 0.00043 0.00388 D123 -0.01765 -0.00005 -0.00303 -0.00046 -0.00349 -0.02114 D124 -3.13511 -0.00001 0.00095 0.00070 0.00164 -3.13346 Item Value Threshold Converged? Maximum Force 0.001797 0.000002 NO RMS Force 0.000443 0.000001 NO Maximum Displacement 0.160275 0.000006 NO RMS Displacement 0.044021 0.000004 NO Predicted change in Energy=-2.128701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.875908 8.180623 6.733780 2 9 0 -1.767618 10.982575 2.995742 3 9 0 2.333905 9.214693 -0.056462 4 8 0 1.173164 8.355064 4.484666 5 7 0 1.065810 11.295699 4.981717 6 7 0 2.316312 11.094586 5.442712 7 7 0 2.219737 12.971337 4.182435 8 7 0 -0.483601 7.320444 6.516530 9 7 0 3.544189 3.906256 11.991014 10 6 0 2.963693 12.126454 4.939153 11 6 0 1.031791 12.412325 4.230337 12 6 0 0.016408 10.342804 5.220759 13 6 0 0.049630 9.152042 4.235872 14 6 0 -1.258784 8.312946 4.398968 15 6 0 -1.227634 7.075230 3.504624 16 6 0 -1.421867 7.903596 5.830905 17 6 0 -2.144982 7.452919 8.102216 18 6 0 -0.868572 7.057772 7.811547 19 6 0 2.815391 4.462207 11.282412 20 6 0 0.073730 6.397895 8.720566 21 6 0 -0.205707 6.249221 10.082474 22 6 0 0.687536 5.616310 10.924256 23 6 0 1.890800 5.118823 10.416130 24 6 0 2.183068 5.268097 9.058748 25 6 0 1.281440 5.901289 8.224056 26 6 0 0.168996 9.635171 2.804458 27 6 0 1.221641 9.204623 2.004203 28 6 0 1.314833 9.645745 0.697072 29 6 0 0.393334 10.513798 0.140196 30 6 0 -0.656571 10.956168 0.931831 31 6 0 -0.747575 10.510218 2.234759 32 1 0 4.012533 12.278382 5.129043 33 1 0 0.128618 12.766981 3.761973 34 1 0 1.042347 7.950705 5.355161 35 1 0 -2.099110 8.948913 4.117361 36 1 0 -2.690564 7.344544 9.022741 37 1 0 -1.123811 6.642283 10.496064 38 1 0 0.466460 5.507412 11.976049 39 1 0 3.115208 4.886742 8.667767 40 1 0 1.500911 6.012301 7.172998 41 1 0 1.962862 8.537669 2.414357 42 1 0 0.507818 10.838527 -0.883022 43 1 0 -1.400243 11.642648 0.554719 44 1 0 -0.936040 10.862857 5.150795 45 1 0 0.137961 9.963818 6.233474 46 1 0 -0.363105 6.464838 3.754375 47 1 0 -2.130548 6.482388 3.640932 48 1 0 -1.157248 7.365074 2.457499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.801268 0.000000 3 F 8.620838 5.409607 0.000000 4 O 4.635076 4.215318 4.765305 0.000000 5 N 5.320767 3.474256 5.596597 2.984278 0.000000 6 N 6.092387 4.762214 5.811645 3.119233 1.347856 7 N 7.444857 4.611118 5.665126 4.743061 2.185900 8 N 2.551516 5.239833 7.398023 2.818471 4.534201 9 N 9.334151 12.617627 13.220665 9.042063 10.482198 10 C 7.272633 5.241241 5.816456 4.199515 2.072178 11 C 6.280497 3.377144 5.504271 4.067682 1.346322 12 C 3.915323 2.922799 5.873031 2.414752 1.437496 13 C 3.967615 2.862021 4.862712 1.399786 2.486799 14 C 2.843228 3.058574 5.794085 2.433822 3.826244 15 C 3.790270 3.977171 5.472038 2.891763 5.025341 16 C 1.733828 4.199739 7.105343 2.958102 4.291389 17 C 1.713600 6.219080 9.472503 4.991055 5.900310 18 C 2.540034 6.277288 8.764345 4.113367 5.450670 19 C 8.179704 11.497307 12.303985 8.003786 9.458140 20 C 3.978165 7.561975 9.490994 4.793966 6.241129 21 C 4.698301 8.664062 10.864699 6.137696 7.287072 22 C 6.069095 9.883618 11.671978 7.014622 8.228750 23 C 6.756909 10.140501 11.253785 6.794889 8.268449 24 C 6.283432 9.220803 9.934054 5.609946 7.362230 25 C 4.969892 7.902625 8.980719 4.473899 6.297533 26 C 5.179452 2.366972 3.612271 2.338830 2.881333 27 C 6.340929 3.616618 2.341703 2.622365 3.641768 28 C 7.493379 4.070933 1.338704 4.003973 4.598102 29 C 7.720557 3.611594 2.343536 4.913521 4.950144 30 C 6.803802 2.344110 3.598945 4.768261 4.414007 31 C 5.495271 1.357462 4.052604 3.660056 3.383950 32 H 8.174193 6.296049 6.252475 4.885659 3.109751 33 H 6.236466 2.714209 5.662375 4.591119 2.128562 34 H 4.160069 4.759727 5.705389 0.968701 3.365858 35 H 2.835372 2.345996 6.094510 3.345945 4.033761 36 H 2.443916 7.100128 10.543941 6.045136 6.786151 37 H 4.426185 8.689503 11.398637 6.659326 7.540341 38 H 6.767485 10.752415 12.728417 8.045456 9.098580 39 H 7.105168 9.652618 9.770045 5.770539 7.672140 40 H 4.904189 7.268863 7.950742 3.580933 5.736316 41 H 6.496044 4.498005 2.588626 2.223319 3.873341 42 H 8.748127 4.499240 2.579656 5.951668 5.908935 43 H 7.234915 2.555240 4.495817 5.733683 5.079380 44 H 3.669238 2.313030 6.365887 3.343875 2.055077 45 H 3.537442 3.892558 6.704227 2.591923 2.049807 46 H 4.258514 4.791464 5.418307 2.542913 5.185112 47 H 3.606282 4.560665 6.408397 3.890156 5.931472 48 H 4.680330 3.707906 4.682867 3.243503 5.173343 6 7 8 9 10 6 N 0.000000 7 N 2.262701 0.000000 8 N 4.820451 6.684955 0.000000 9 N 9.801023 12.037598 7.605903 0.000000 10 C 1.318114 1.356437 6.121248 10.846076 0.000000 11 C 2.203697 1.313775 5.783627 11.785308 2.077592 12 C 2.429814 3.583568 3.326213 9.985527 3.456471 13 C 3.219905 4.393089 2.973296 9.993620 4.222972 14 C 4.648465 5.817869 2.463744 10.006329 5.715238 15 C 5.698330 6.863518 3.112120 10.238726 6.718628 16 C 4.930222 6.454512 1.300188 8.864953 6.153119 17 C 6.343331 8.054092 2.300464 7.750370 7.612191 18 C 5.661337 7.594627 1.376325 6.846347 6.973409 19 C 8.850968 11.098188 6.462701 1.158596 9.949854 20 C 6.150805 8.271040 2.453465 5.380352 7.447640 21 C 7.166976 9.267151 3.733725 4.815988 8.428565 22 C 7.919075 10.094365 4.868643 3.496102 9.131501 23 C 7.786250 10.031407 5.068707 2.585397 8.958530 24 C 6.858677 9.116999 4.217360 3.507912 8.038500 25 C 5.981402 8.197602 2.836374 4.825988 7.236935 26 C 3.701518 4.151428 4.423044 11.340424 4.309726 27 C 4.073525 4.464193 5.178714 11.541375 4.492858 28 C 5.061936 4.901649 6.519776 12.863316 5.183426 29 C 5.670259 5.070991 7.184996 13.929444 5.677799 30 C 5.404187 4.785445 6.666129 13.771463 5.525804 31 C 4.474354 4.319200 5.345830 12.538583 4.868210 32 H 2.092111 2.142515 6.835312 10.835059 1.076665 33 H 3.226111 2.142738 6.134099 12.565656 3.135869 34 H 3.393323 5.288505 2.018545 8.164026 4.615356 35 H 5.084920 5.902250 3.319306 10.921064 6.033579 36 H 7.207512 8.899461 3.339515 7.713924 8.456534 37 H 7.562660 9.544535 4.087354 5.613462 8.812666 38 H 8.793347 10.932729 5.830613 3.469344 9.978265 39 H 7.041062 9.288743 4.847902 3.491325 8.144872 40 H 5.430322 7.608440 2.465863 5.641249 6.671781 41 H 3.979156 4.780115 4.928959 10.754671 4.500626 42 H 6.584156 5.756596 8.253071 14.933745 6.448860 43 H 6.164870 5.294335 7.420570 14.665879 6.204939 44 H 3.273638 3.916929 3.823431 10.735705 4.104800 45 H 2.578595 4.193533 2.730180 9.024728 3.786425 46 H 5.609307 7.013475 2.894146 9.468660 6.672719 47 H 6.655324 7.831006 3.418162 10.419356 7.713114 48 H 5.906469 6.768280 4.114793 11.178321 6.768419 11 12 13 14 15 11 C 0.000000 12 C 2.508955 0.000000 13 C 3.405013 1.545646 0.000000 14 C 4.698944 2.534123 1.562891 0.000000 15 C 5.840911 3.894843 2.545442 1.527338 0.000000 16 C 5.376885 2.896662 2.503608 1.498201 2.476994 17 C 7.048337 4.617991 4.759408 3.903721 4.703406 18 C 6.716226 4.276308 4.244351 3.656969 4.321900 19 C 10.775777 8.897155 8.904927 8.877437 9.147018 20 C 7.566598 5.273921 5.262925 4.911132 5.418338 21 C 8.588525 6.359484 6.532559 6.137603 6.707812 22 C 9.545307 7.437744 7.592286 7.323891 7.800465 23 C 9.601932 7.602315 7.606073 7.505233 7.830777 24 C 8.699367 6.721400 6.549559 6.544539 6.763647 25 C 7.642363 5.508825 5.290592 5.186533 5.472352 26 C 3.238846 2.522407 1.515456 2.515810 2.999018 27 C 3.909100 3.618601 2.521254 3.561249 3.575546 28 C 4.496447 4.757682 3.790460 4.701478 4.577558 29 C 4.554260 5.097395 4.329789 5.070541 5.076482 30 C 3.981344 4.384521 3.830180 4.401173 4.691168 31 C 3.281232 3.086728 2.546493 3.126202 3.693529 32 H 3.116157 4.441159 5.126047 6.636601 7.561143 33 H 1.077435 2.831481 3.646726 4.708405 5.856764 34 H 4.601239 2.606291 1.918725 2.518080 3.056757 35 H 4.670174 2.763301 2.161571 1.090828 2.155366 36 H 7.906040 5.547281 5.804294 4.936302 5.715095 37 H 8.786316 6.543913 6.845865 6.323283 7.005602 38 H 10.391991 8.319705 8.565478 8.261939 8.780265 39 H 8.981415 7.159123 6.872572 7.006662 7.092800 40 H 7.059719 4.976770 4.537720 4.539176 4.693799 41 H 4.379228 3.863041 2.712163 3.790539 3.675143 42 H 5.375669 6.143563 5.408996 6.115460 6.035365 43 H 4.474076 5.046625 4.675054 5.087748 5.439948 44 H 2.668418 1.087432 2.176125 2.677957 4.140173 45 H 3.287351 1.088117 2.158054 2.835787 4.201835 46 H 6.127387 4.163284 2.761024 2.152497 1.087366 47 H 6.746253 4.691277 3.497739 2.164609 1.088712 48 H 5.780103 4.228469 2.795071 2.162885 1.088777 16 17 18 19 20 16 C 0.000000 17 C 2.425873 0.000000 18 C 2.223622 1.367425 0.000000 19 C 7.714690 6.607821 5.688185 0.000000 20 C 3.585259 2.533400 1.466181 4.222162 0.000000 21 C 4.721423 3.021770 2.500050 3.709489 1.398207 22 C 5.968541 4.400022 3.766728 2.447038 2.417412 23 C 6.304998 5.204779 4.261162 1.427046 2.795121 24 C 5.510025 4.941701 3.751127 2.448259 2.416633 25 C 4.128471 3.763345 2.475918 3.711806 1.397033 26 C 3.832568 6.179236 5.726297 10.278067 6.744580 27 C 4.829540 7.182505 6.534769 10.541144 7.369189 28 C 6.072961 8.462563 7.879126 11.881506 8.744445 29 C 6.518611 8.899764 8.508006 12.908799 9.521846 30 C 5.822783 8.118039 7.910306 12.702779 9.054037 31 C 4.492373 6.762165 6.560075 11.451340 7.723433 32 H 7.011709 8.368982 7.633858 10.019466 7.936834 33 H 5.507904 7.228156 7.070256 11.521503 8.071922 34 H 2.510160 4.237118 3.237711 7.102507 3.830846 35 H 2.118391 4.256663 4.328701 9.778590 5.693718 36 H 3.479935 1.075533 2.206555 6.612830 2.937478 37 H 4.841844 2.725881 2.728445 4.570382 2.155511 38 H 6.860777 5.060751 4.639935 2.662905 3.397847 39 H 6.142820 5.880026 4.617032 2.665800 3.396609 40 H 3.731064 4.028817 2.667434 4.584532 2.140209 41 H 4.850901 7.099494 6.271904 9.796867 6.922118 42 H 7.577223 9.961636 9.580401 13.927675 10.589454 43 H 6.466770 8.664478 8.600309 13.579901 9.816368 44 H 3.075029 4.669059 4.643579 9.624878 5.805065 45 H 2.615270 3.874099 3.456664 7.932725 4.348052 46 H 2.739156 4.801574 4.131309 8.413365 4.985815 47 H 2.705188 4.565654 4.395188 9.323930 5.537929 48 H 3.426354 5.731158 5.370624 10.103841 6.455753 21 22 23 24 25 21 C 0.000000 22 C 1.380962 0.000000 23 C 2.405092 1.397687 0.000000 24 C 2.777925 2.416193 1.396492 0.000000 25 C 2.405490 2.779391 2.405984 1.382236 0.000000 26 C 8.035831 9.074759 9.016626 7.889484 6.674687 27 C 8.719529 9.629569 9.375609 8.135551 7.042881 28 C 10.096246 11.010229 10.737078 9.478147 8.406995 29 C 10.834868 11.847696 11.702264 10.500528 9.349480 30 C 10.300141 11.409175 11.424343 10.318163 9.082083 31 C 8.946303 10.075576 10.147067 9.090397 7.825011 32 H 8.870221 9.435217 9.149554 8.242185 7.596400 33 H 9.085247 10.136212 10.289675 9.407968 8.269034 34 H 5.176888 6.048975 5.861128 4.713192 3.533812 35 H 6.815856 8.074990 8.382330 7.503516 6.130341 36 H 2.915009 4.244303 5.280555 5.297661 4.300895 37 H 1.080958 2.125311 3.378638 3.858719 3.390623 38 H 2.141895 1.080278 2.147811 3.393325 3.859634 39 H 3.858266 3.393759 2.147046 1.080362 2.142169 40 H 3.381380 3.858798 3.386476 2.138979 1.079451 41 H 8.290941 9.087308 8.701843 7.408544 6.416186 42 H 11.908524 12.911841 12.739641 11.518460 10.388151 43 H 11.013359 12.173860 12.273494 11.215771 9.948535 44 H 6.792679 7.968382 8.289071 7.503484 6.243341 45 H 5.360144 6.419213 6.636341 5.849310 4.666273 46 H 6.333727 7.295960 7.160364 6.004295 4.795849 47 H 6.727023 7.857385 7.995865 7.030968 5.743202 48 H 7.764715 8.840100 8.813401 7.689702 6.429856 26 27 28 29 30 26 C 0.000000 27 C 1.390626 0.000000 28 C 2.398777 1.382702 0.000000 29 C 2.814357 2.423748 1.383035 0.000000 30 C 2.435842 2.783087 2.378813 1.387328 0.000000 31 C 1.389376 2.373930 2.713912 2.385138 1.380136 32 H 5.211817 5.196316 5.818138 6.411003 6.416025 33 H 3.275164 4.120055 4.532420 4.273661 3.450402 34 H 3.179034 3.582371 4.964394 5.846925 5.611148 35 H 2.709053 3.944389 4.882515 4.947624 4.032070 36 H 7.217417 8.247734 9.521318 9.922410 9.090863 37 H 8.354013 9.174881 10.535085 11.159497 10.502499 38 H 10.062055 10.661959 12.044121 12.851329 12.366280 39 H 8.099762 8.162891 9.456292 10.573166 10.531332 40 H 5.829522 6.081559 7.427931 8.423212 8.249165 41 H 2.138842 1.078176 2.144025 3.397103 3.861146 42 H 3.893632 3.393412 2.137918 1.079597 2.159475 43 H 3.399088 3.862543 3.373354 2.159410 1.080054 44 H 2.869428 4.160093 5.136481 5.195689 4.229240 45 H 3.444869 4.431419 5.669034 6.123376 5.451923 46 H 3.352087 3.616759 4.720249 5.479833 5.312713 47 H 3.990943 4.618074 5.526643 5.905709 5.433833 48 H 2.651914 3.041140 3.796281 4.205789 3.933738 31 32 33 34 35 31 C 0.000000 32 H 5.844819 0.000000 33 H 2.862355 4.146372 0.000000 34 H 4.414956 5.253754 5.154578 0.000000 35 H 2.794370 7.032854 4.434717 3.520983 0.000000 36 H 7.737790 9.188861 8.063889 5.268130 5.194861 37 H 9.129712 9.324836 9.188498 5.730017 6.852708 38 H 11.017924 10.261684 10.967521 7.080782 8.954611 39 H 9.377002 8.244035 9.751139 4.965680 8.024745 40 H 7.047918 7.053352 7.690513 2.696705 5.560644 41 H 3.357033 5.056047 4.802874 3.136910 4.423681 42 H 3.377034 7.106415 5.043679 6.894938 5.947313 43 H 2.128593 7.115247 3.726663 6.530003 4.520734 44 H 2.943321 5.147092 2.586120 3.526530 2.466556 45 H 4.131882 4.646427 3.737129 2.375284 3.242291 46 H 4.338450 7.404946 6.321302 2.597232 3.052229 47 H 4.484790 8.575865 6.679415 3.893815 2.512313 48 H 3.179524 7.616061 5.704008 3.684784 2.480079 36 37 38 39 40 36 H 0.000000 37 H 2.262425 0.000000 38 H 4.697220 2.450969 0.000000 39 H 6.314569 4.939016 4.283202 0.000000 40 H 4.771256 4.281217 4.939058 2.471269 0.000000 41 H 8.169985 8.856299 10.141382 7.332279 5.406991 42 H 10.980059 12.237413 13.920423 11.551614 9.443418 43 H 9.583633 11.131505 13.098567 11.482731 9.160738 44 H 5.518048 6.813252 8.788167 8.030919 5.792748 45 H 4.758273 5.549265 7.276306 6.369182 4.284253 46 H 5.826373 6.786791 8.318699 6.223381 3.919991 47 H 5.479124 6.930507 8.784600 7.438623 5.087629 48 H 6.741949 8.071064 9.833114 7.934951 5.579582 41 42 43 44 45 41 H 0.000000 42 H 4.275956 0.000000 43 H 4.940609 2.520795 0.000000 44 H 4.615000 6.204213 4.684813 0.000000 45 H 4.466522 7.179584 6.118235 1.770295 0.000000 46 H 3.391519 6.433748 6.174396 4.649819 4.317390 47 H 4.741800 6.811980 6.056924 4.784877 4.897730 48 H 3.333456 5.098666 4.687991 4.420098 4.763300 46 47 48 46 H 0.000000 47 H 1.771166 0.000000 48 H 1.767195 1.768321 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400733 0.0703396 0.0657121 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.6049505987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3135.5650655800 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.055766 -0.013816 0.007621 Rot= 0.999999 0.000207 0.000588 -0.001223 Ang= 0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53854108 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000272066 -0.000207227 -0.000216574 2 9 -0.000352535 0.000128796 0.000285355 3 9 0.000459918 -0.000106986 -0.000288619 4 8 0.000367826 0.000056130 0.000177231 5 7 0.000131509 0.000321721 0.000163967 6 7 -0.000015314 0.000224623 0.000178522 7 7 0.000014198 0.000102529 0.000577909 8 7 -0.000315170 0.000407215 0.000603945 9 7 0.000821302 0.000715395 0.000030428 10 6 0.000500291 -0.000203580 -0.000358377 11 6 -0.000392680 0.000055205 -0.000073031 12 6 -0.000475522 0.000121660 0.000082796 13 6 -0.000345427 -0.000510302 -0.000305198 14 6 -0.000038297 0.000648928 -0.000122516 15 6 -0.000555871 -0.000267776 -0.000507756 16 6 0.000520436 0.000441539 0.000328190 17 6 0.000183465 0.000081921 -0.000410111 18 6 -0.000278934 0.000003439 -0.000010216 19 6 -0.000999229 -0.001746528 0.000636867 20 6 0.000059100 -0.000123680 0.000301967 21 6 0.000077304 0.000190984 -0.000092961 22 6 -0.000033420 0.000153860 -0.000030692 23 6 0.000421859 0.000855623 -0.000661517 24 6 0.000100675 0.000173751 0.000062770 25 6 -0.000048176 -0.000288717 -0.000036383 26 6 -0.000263602 0.000231588 -0.000627216 27 6 -0.000007859 0.000029239 -0.000111021 28 6 -0.000558311 0.000399552 0.000231462 29 6 0.000451090 -0.000215901 0.000131659 30 6 -0.000190732 -0.000010085 -0.000086676 31 6 0.000511206 0.000049990 -0.000550090 32 1 0.000203703 -0.000006055 0.000053826 33 1 -0.000088555 -0.000086127 -0.000054303 34 1 0.000179012 -0.000538422 0.000212464 35 1 0.000252992 -0.000084448 0.000286360 36 1 0.000003066 -0.000125316 0.000279576 37 1 -0.000224130 0.000032265 -0.000125608 38 1 -0.000061108 -0.000023291 0.000032937 39 1 -0.000010772 -0.000061419 -0.000038585 40 1 0.000091536 -0.000160433 -0.000093409 41 1 -0.000065723 -0.000057197 -0.000221684 42 1 -0.000116612 -0.000069344 -0.000066317 43 1 -0.000023219 -0.000008081 0.000129803 44 1 0.000038554 0.000044045 0.000149117 45 1 0.000030106 -0.000019293 -0.000040753 46 1 0.000248905 -0.000239936 0.000014442 47 1 0.000058246 -0.000203742 -0.000006800 48 1 0.000006964 -0.000106109 0.000184819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746528 RMS 0.000329980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002282557 RMS 0.000305839 Search for a local minimum. Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.55D-04 DEPred=-2.13D-04 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.0091D+00 5.5959D-01 Trust test= 7.29D-01 RLast= 1.87D-01 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00209 0.00250 0.00399 0.00529 0.00825 Eigenvalues --- 0.00939 0.01060 0.01210 0.01318 0.01518 Eigenvalues --- 0.01559 0.01623 0.01773 0.01804 0.02038 Eigenvalues --- 0.02059 0.02119 0.02148 0.02154 0.02176 Eigenvalues --- 0.02177 0.02183 0.02198 0.02214 0.02218 Eigenvalues --- 0.02221 0.02263 0.02274 0.02319 0.02328 Eigenvalues --- 0.02358 0.02382 0.02420 0.02478 0.02548 Eigenvalues --- 0.02597 0.03231 0.04295 0.04472 0.05089 Eigenvalues --- 0.05260 0.05438 0.05630 0.05732 0.05832 Eigenvalues --- 0.07090 0.07600 0.08641 0.09528 0.12781 Eigenvalues --- 0.15574 0.15951 0.15991 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16015 0.16259 0.16555 Eigenvalues --- 0.17161 0.18158 0.19359 0.22006 0.22380 Eigenvalues --- 0.22549 0.22966 0.23186 0.23389 0.23751 Eigenvalues --- 0.23941 0.23977 0.24267 0.24764 0.24947 Eigenvalues --- 0.24993 0.24995 0.24999 0.25121 0.25336 Eigenvalues --- 0.26316 0.26949 0.27593 0.29151 0.29789 Eigenvalues --- 0.31822 0.32181 0.32768 0.34834 0.35745 Eigenvalues --- 0.37774 0.37781 0.39672 0.41988 0.42441 Eigenvalues --- 0.42770 0.43520 0.44208 0.45747 0.45869 Eigenvalues --- 0.46118 0.46596 0.46648 0.47099 0.47315 Eigenvalues --- 0.47661 0.47801 0.48493 0.49102 0.49741 Eigenvalues --- 0.49883 0.50582 0.50627 0.51592 0.52567 Eigenvalues --- 0.52944 0.54520 0.54861 0.58168 0.59540 Eigenvalues --- 0.60928 0.62009 0.62313 0.63087 0.63727 Eigenvalues --- 0.64977 0.66284 0.67766 0.68911 0.75021 Eigenvalues --- 0.78789 1.23110 1.38373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-2.58043346D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93223 0.68766 -0.19208 -0.42781 Iteration 1 RMS(Cart)= 0.06357705 RMS(Int)= 0.00047011 Iteration 2 RMS(Cart)= 0.00116314 RMS(Int)= 0.00004039 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00004039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 0.00006 -0.00008 0.00002 -0.00006 3.27640 R2 3.23823 -0.00010 0.00048 -0.00027 0.00020 3.23844 R3 2.56523 0.00047 -0.00100 0.00096 -0.00004 2.56519 R4 2.52978 0.00055 -0.00096 0.00108 0.00011 2.52990 R5 2.64521 0.00078 -0.00186 0.00194 0.00008 2.64530 R6 1.83058 0.00039 -0.00233 0.00193 -0.00040 1.83018 R7 2.54708 0.00031 -0.00045 0.00049 0.00010 2.54718 R8 2.54418 -0.00007 0.00015 -0.00039 -0.00017 2.54401 R9 2.71647 0.00044 -0.00106 0.00095 -0.00011 2.71637 R10 2.49087 0.00003 -0.00001 0.00012 0.00008 2.49096 R11 2.56329 0.00009 -0.00005 0.00019 0.00007 2.56336 R12 2.48267 0.00038 -0.00071 0.00072 -0.00001 2.48267 R13 2.45700 0.00014 0.00056 -0.00044 0.00012 2.45712 R14 2.60088 -0.00002 -0.00011 -0.00044 -0.00055 2.60032 R15 2.18943 0.00019 -0.00020 0.00040 0.00019 2.18962 R16 2.03460 0.00021 -0.00029 0.00118 0.00090 2.03550 R17 2.03606 0.00007 -0.00001 0.00098 0.00097 2.03703 R18 2.92085 0.00085 -0.00199 0.00176 -0.00023 2.92062 R19 2.05495 -0.00002 0.00030 0.00057 0.00087 2.05582 R20 2.05624 -0.00003 0.00009 0.00063 0.00073 2.05697 R21 2.95344 -0.00002 0.00234 -0.00314 -0.00080 2.95264 R22 2.86380 0.00121 -0.00455 0.00581 0.00126 2.86506 R23 2.88625 0.00084 -0.00176 0.00256 0.00079 2.88705 R24 2.83119 0.00045 0.00155 -0.00127 0.00028 2.83147 R25 2.06137 -0.00032 0.00111 -0.00015 0.00095 2.06232 R26 2.05482 0.00034 -0.00051 0.00166 0.00115 2.05597 R27 2.05737 0.00006 0.00038 0.00085 0.00123 2.05859 R28 2.05749 -0.00021 0.00067 0.00025 0.00092 2.05841 R29 2.58406 -0.00023 -0.00007 0.00005 -0.00003 2.58403 R30 2.03246 0.00025 -0.00011 0.00133 0.00122 2.03368 R31 2.77068 0.00025 -0.00059 0.00086 0.00027 2.77095 R32 2.69673 0.00077 -0.00236 0.00226 -0.00010 2.69663 R33 2.64223 -0.00030 0.00048 -0.00065 -0.00017 2.64206 R34 2.64001 0.00034 -0.00050 0.00052 0.00002 2.64003 R35 2.60964 -0.00002 0.00024 -0.00004 0.00021 2.60985 R36 2.04271 0.00015 -0.00010 0.00098 0.00087 2.04359 R37 2.64125 0.00021 -0.00051 0.00043 -0.00008 2.64117 R38 2.04143 0.00005 0.00002 0.00083 0.00085 2.04228 R39 2.63899 0.00008 -0.00003 -0.00006 -0.00009 2.63890 R40 2.61205 0.00017 -0.00021 0.00061 0.00039 2.61244 R41 2.04159 0.00003 0.00006 0.00078 0.00083 2.04242 R42 2.03987 0.00009 0.00005 0.00091 0.00095 2.04082 R43 2.62790 0.00023 -0.00043 0.00076 0.00032 2.62823 R44 2.62554 0.00012 -0.00085 0.00081 -0.00003 2.62551 R45 2.61293 0.00004 -0.00025 0.00017 -0.00008 2.61284 R46 2.03746 -0.00009 0.00050 0.00053 0.00103 2.03849 R47 2.61356 -0.00031 0.00076 -0.00081 -0.00005 2.61351 R48 2.62167 0.00009 -0.00002 0.00008 0.00006 2.62173 R49 2.04014 0.00003 0.00033 0.00087 0.00120 2.04134 R50 2.60808 -0.00009 0.00042 -0.00017 0.00025 2.60833 R51 2.04101 -0.00003 0.00029 0.00064 0.00094 2.04194 A1 1.56108 -0.00003 0.00161 -0.00158 0.00004 1.56112 A2 1.86397 0.00072 -0.00361 0.00437 0.00076 1.86473 A3 1.91567 -0.00002 0.00009 0.00000 -0.00003 1.91563 A4 2.11941 -0.00011 -0.00012 0.00074 0.00022 2.11963 A5 2.24484 0.00014 -0.00036 -0.00048 -0.00124 2.24360 A6 1.78053 0.00026 -0.00093 0.00109 0.00032 1.78085 A7 1.78295 0.00031 -0.00115 0.00164 0.00050 1.78344 A8 1.96051 0.00005 0.00138 -0.00114 0.00026 1.96077 A9 2.01679 -0.00034 0.00124 -0.00187 -0.00061 2.01618 A10 2.11945 0.00013 -0.00033 0.00075 0.00044 2.11989 A11 2.14693 0.00021 -0.00103 0.00118 0.00017 2.14710 A12 1.92880 -0.00020 0.00071 -0.00107 -0.00025 1.92855 A13 2.13743 0.00001 0.00035 -0.00061 -0.00034 2.13709 A14 2.21688 0.00019 -0.00105 0.00158 0.00045 2.21733 A15 1.97038 0.00122 -0.00179 0.00332 0.00151 1.97189 A16 1.88776 -0.00034 -0.00013 0.00104 0.00089 1.88865 A17 1.87979 -0.00046 0.00155 -0.00234 -0.00080 1.87899 A18 1.92438 -0.00009 -0.00271 0.00082 -0.00190 1.92248 A19 1.89897 -0.00049 0.00325 -0.00242 0.00084 1.89982 A20 1.90106 0.00013 -0.00001 -0.00058 -0.00058 1.90048 A21 1.92051 -0.00006 0.00622 -0.00469 0.00151 1.92202 A22 1.92594 0.00021 0.00220 -0.00447 -0.00230 1.92364 A23 1.86103 -0.00003 -0.00699 0.00889 0.00192 1.86294 A24 1.90618 -0.00064 0.00320 -0.00581 -0.00262 1.90356 A25 1.93687 0.00048 -0.00459 0.00391 -0.00066 1.93621 A26 1.91311 0.00006 -0.00021 0.00246 0.00224 1.91536 A27 1.93574 0.00015 -0.00164 0.00210 0.00046 1.93621 A28 1.91512 0.00000 0.00604 -0.00671 -0.00068 1.91444 A29 1.88070 -0.00005 -0.00007 0.00145 0.00137 1.88207 A30 1.91820 0.00015 -0.00085 0.00127 0.00044 1.91864 A31 1.91453 0.00007 -0.00217 0.00280 0.00063 1.91516 A32 1.89883 -0.00034 -0.00129 -0.00096 -0.00227 1.89656 A33 1.91413 0.00005 -0.00197 0.00050 -0.00147 1.91266 A34 1.92949 0.00021 -0.00079 0.00087 0.00008 1.92957 A35 1.92703 0.00004 -0.00044 0.00011 -0.00033 1.92669 A36 1.90176 -0.00016 0.00238 -0.00168 0.00070 1.90246 A37 1.89540 -0.00007 0.00109 -0.00062 0.00046 1.89586 A38 1.89546 -0.00007 -0.00017 0.00078 0.00060 1.89606 A39 1.98477 -0.00011 -0.00202 0.00181 -0.00023 1.98454 A40 2.14759 -0.00106 -0.00069 -0.00174 -0.00247 2.14513 A41 2.15077 0.00117 0.00291 -0.00013 0.00274 2.15350 A42 1.92956 0.00015 -0.00128 0.00116 -0.00012 1.92944 A43 2.10587 0.00010 -0.00008 0.00057 0.00049 2.10636 A44 2.24762 -0.00025 0.00131 -0.00170 -0.00039 2.24723 A45 1.98882 -0.00006 0.00032 -0.00026 0.00005 1.98887 A46 2.08230 0.00056 -0.00164 0.00181 0.00017 2.08247 A47 2.21203 -0.00050 0.00131 -0.00151 -0.00020 2.21182 A48 2.12152 -0.00080 0.00231 -0.00269 -0.00038 2.12114 A49 2.08890 0.00076 -0.00256 0.00266 0.00011 2.08901 A50 2.07276 0.00004 0.00025 0.00003 0.00027 2.07303 A51 2.10970 0.00005 -0.00019 0.00009 -0.00011 2.10959 A52 2.09874 -0.00021 0.00069 -0.00110 -0.00041 2.09833 A53 2.07465 0.00016 -0.00052 0.00104 0.00051 2.07516 A54 2.09252 0.00007 -0.00037 0.00029 -0.00008 2.09244 A55 2.10287 -0.00008 0.00027 -0.00039 -0.00012 2.10275 A56 2.08778 0.00000 0.00010 0.00010 0.00020 2.08798 A57 2.09539 -0.00018 0.00018 -0.00041 -0.00023 2.09516 A58 2.09859 0.00026 -0.00074 0.00073 -0.00001 2.09858 A59 2.08920 -0.00009 0.00057 -0.00032 0.00024 2.08944 A60 2.09371 -0.00001 -0.00019 0.00005 -0.00014 2.09357 A61 2.08818 0.00002 -0.00002 0.00006 0.00003 2.08821 A62 2.10130 -0.00001 0.00021 -0.00011 0.00010 2.10140 A63 2.10845 -0.00007 -0.00007 -0.00011 -0.00018 2.10827 A64 2.07746 0.00018 -0.00055 0.00078 0.00023 2.07769 A65 2.09725 -0.00011 0.00061 -0.00067 -0.00006 2.09720 A66 2.09956 0.00041 -0.00129 0.00261 0.00132 2.10088 A67 2.13663 -0.00010 -0.00033 -0.00062 -0.00096 2.13567 A68 2.04699 -0.00030 0.00163 -0.00199 -0.00036 2.04663 A69 2.09008 0.00009 -0.00085 0.00055 -0.00030 2.08978 A70 2.08633 0.00012 -0.00043 0.00119 0.00076 2.08709 A71 2.10672 -0.00021 0.00128 -0.00172 -0.00044 2.10628 A72 2.07225 -0.00003 0.00002 -0.00032 -0.00030 2.07195 A73 2.07448 -0.00005 0.00001 -0.00040 -0.00039 2.07409 A74 2.13645 0.00008 -0.00002 0.00072 0.00069 2.13714 A75 2.06532 -0.00001 0.00015 -0.00048 -0.00034 2.06497 A76 2.09411 0.00006 -0.00009 0.00076 0.00066 2.09477 A77 2.12370 -0.00005 -0.00007 -0.00025 -0.00032 2.12338 A78 2.07781 -0.00003 -0.00000 -0.00028 -0.00027 2.07754 A79 2.12294 0.00014 -0.00051 0.00091 0.00039 2.12334 A80 2.08243 -0.00011 0.00051 -0.00064 -0.00013 2.08229 A81 2.07717 -0.00014 -0.00027 -0.00030 -0.00061 2.07657 A82 2.05595 -0.00005 0.00106 -0.00113 -0.00011 2.05584 A83 2.14970 0.00018 -0.00090 0.00149 0.00056 2.15026 A84 3.16895 -0.00228 0.00718 -0.02701 -0.01983 3.14913 A85 3.13600 0.00043 0.00790 -0.00374 0.00416 3.14016 D1 -0.00385 0.00008 0.00585 -0.00520 0.00064 -0.00321 D2 -3.13397 -0.00001 -0.00547 0.00079 -0.00466 -3.13863 D3 0.00704 -0.00010 -0.00320 0.00263 -0.00056 0.00648 D4 -3.11801 -0.00002 0.00003 0.00050 0.00053 -3.11748 D5 1.16753 -0.00027 -0.02798 0.00798 -0.01998 1.14755 D6 -0.93718 0.00043 -0.03735 0.02112 -0.01622 -0.95340 D7 -3.01365 0.00027 -0.03415 0.01538 -0.01878 -3.03244 D8 0.00829 -0.00010 -0.01642 0.02156 0.00514 0.01343 D9 3.07024 -0.00001 -0.03163 0.02477 -0.00689 3.06336 D10 -0.00853 -0.00006 0.01301 -0.01994 -0.00693 -0.01546 D11 -3.13817 0.00003 0.01269 -0.01120 0.00149 -3.13668 D12 -3.06314 -0.00015 0.02965 -0.02352 0.00611 -3.05703 D13 0.09041 -0.00006 0.02932 -0.01479 0.01452 0.10493 D14 -1.41774 0.00025 0.00135 0.00297 0.00431 -1.41342 D15 2.73120 -0.00020 0.00610 -0.00097 0.00511 2.73631 D16 0.67906 0.00008 0.00535 0.00041 0.00575 0.68481 D17 1.62788 0.00035 -0.01699 0.00689 -0.01009 1.61779 D18 -0.50636 -0.00010 -0.01225 0.00294 -0.00929 -0.51566 D19 -2.55850 0.00018 -0.01300 0.00433 -0.00865 -2.56716 D20 -0.00576 0.00024 0.01531 -0.01722 -0.00192 -0.00767 D21 3.13028 -0.00001 0.00230 -0.00453 -0.00224 3.12804 D22 0.00091 -0.00027 -0.00797 0.00592 -0.00204 -0.00114 D23 -3.13503 -0.00002 0.00528 -0.00699 -0.00172 -3.13675 D24 0.00457 0.00019 -0.00330 0.00856 0.00526 0.00983 D25 3.13353 0.00009 -0.00296 -0.00069 -0.00364 3.12988 D26 -0.00049 -0.00004 -0.00680 0.00627 -0.00053 -0.00102 D27 3.12961 0.00004 0.00448 0.00025 0.00475 3.13437 D28 0.00616 -0.00004 0.00429 -0.00421 0.00009 0.00625 D29 3.13878 0.00003 0.00264 -0.00031 0.00234 3.14112 D30 1.20166 -0.00008 -0.01111 0.01153 0.00039 1.20205 D31 -2.96495 -0.00027 -0.00252 -0.00066 -0.00317 -2.96812 D32 -0.85394 -0.00031 -0.00360 0.00108 -0.00252 -0.85646 D33 -2.96795 0.00025 -0.01452 0.01573 0.00120 -2.96675 D34 -0.85137 0.00006 -0.00593 0.00354 -0.00237 -0.85374 D35 1.25964 0.00002 -0.00700 0.00528 -0.00171 1.25793 D36 -0.88410 0.00005 -0.01413 0.01402 -0.00013 -0.88423 D37 1.23248 -0.00014 -0.00554 0.00183 -0.00370 1.22878 D38 -2.93970 -0.00018 -0.00661 0.00357 -0.00304 -2.94274 D39 -0.96629 0.00007 0.02366 0.00662 0.03028 -0.93602 D40 1.15628 0.00037 0.02559 0.00510 0.03067 1.18695 D41 -3.06202 -0.00007 0.02732 0.00105 0.02837 -3.03365 D42 -3.07957 0.00043 0.01253 0.01899 0.03153 -3.04804 D43 -0.95700 0.00072 0.01446 0.01747 0.03192 -0.92507 D44 1.10789 0.00028 0.01619 0.01342 0.02962 1.13751 D45 1.07820 0.00020 0.01629 0.01630 0.03260 1.11079 D46 -3.08242 0.00049 0.01822 0.01477 0.03299 -3.04942 D47 -1.01753 0.00005 0.01996 0.01073 0.03069 -0.98684 D48 0.05797 0.00006 -0.00515 0.01729 0.01213 0.07010 D49 -3.08519 0.00004 -0.00279 0.01929 0.01648 -3.06871 D50 2.14942 0.00025 -0.00452 0.01927 0.01476 2.16418 D51 -0.99374 0.00023 -0.00217 0.02127 0.01911 -0.97462 D52 -2.02685 -0.00020 -0.00361 0.01614 0.01254 -2.01431 D53 1.11317 -0.00022 -0.00125 0.01814 0.01689 1.13006 D54 1.01995 0.00002 0.00362 -0.00379 -0.00017 1.01979 D55 3.11732 -0.00002 0.00481 -0.00500 -0.00019 3.11713 D56 -1.06801 0.00006 0.00380 -0.00340 0.00040 -1.06761 D57 -1.10081 -0.00019 -0.00233 0.00242 0.00009 -1.10072 D58 0.99655 -0.00022 -0.00114 0.00120 0.00007 0.99662 D59 3.09441 -0.00015 -0.00215 0.00281 0.00066 3.09507 D60 3.09541 0.00009 0.00113 0.00109 0.00222 3.09763 D61 -1.09041 0.00006 0.00232 -0.00013 0.00220 -1.08821 D62 1.00745 0.00013 0.00131 0.00148 0.00279 1.01023 D63 2.23529 0.00001 0.02681 0.01112 0.03794 2.27323 D64 -0.89375 -0.00008 0.01450 0.01766 0.03216 -0.86159 D65 -1.91484 0.00030 0.02819 0.01017 0.03836 -1.87648 D66 1.23930 0.00021 0.01587 0.01671 0.03258 1.27188 D67 0.18167 0.00027 0.02423 0.01376 0.03799 0.21967 D68 -2.94737 0.00018 0.01192 0.02030 0.03221 -2.91516 D69 -0.00893 0.00010 0.00018 0.00022 0.00039 -0.00853 D70 -3.14076 0.00002 0.00198 -0.00405 -0.00206 3.14037 D71 3.11441 0.00002 -0.00340 0.00260 -0.00080 3.11361 D72 -0.01742 -0.00007 -0.00159 -0.00166 -0.00325 -0.02067 D73 3.00883 -0.00031 -0.01575 -0.01308 -0.02883 2.97999 D74 -0.13391 -0.00031 -0.01522 -0.01257 -0.02779 -0.16171 D75 -0.14299 -0.00022 -0.01764 -0.00862 -0.02626 -0.16926 D76 2.99745 -0.00022 -0.01711 -0.00812 -0.02522 2.97223 D77 3.13299 0.00006 -0.00204 0.00412 0.00209 3.13507 D78 -0.02297 0.00007 -0.00585 0.00630 0.00046 -0.02251 D79 -0.00747 0.00006 -0.00256 0.00362 0.00106 -0.00641 D80 3.11976 0.00007 -0.00637 0.00580 -0.00057 3.11918 D81 -3.13480 -0.00007 0.00225 -0.00456 -0.00231 -3.13711 D82 -0.00059 -0.00008 0.00197 -0.00490 -0.00293 -0.00352 D83 0.00568 -0.00007 0.00277 -0.00407 -0.00130 0.00438 D84 3.13989 -0.00008 0.00249 -0.00441 -0.00192 3.13797 D85 0.00349 -0.00002 0.00039 -0.00025 0.00015 0.00364 D86 3.13853 0.00002 -0.00138 0.00072 -0.00066 3.13788 D87 -3.12393 -0.00003 0.00415 -0.00238 0.00177 -3.12217 D88 0.01111 0.00001 0.00237 -0.00141 0.00096 0.01207 D89 -3.13976 0.00004 0.00072 -0.00270 -0.00198 3.14144 D90 0.00237 -0.00000 0.00160 -0.00273 -0.00113 0.00123 D91 0.00833 0.00000 0.00248 -0.00366 -0.00118 0.00714 D92 -3.13273 -0.00004 0.00336 -0.00369 -0.00033 -3.13307 D93 3.13800 -0.00005 -0.00051 0.00226 0.00175 3.13975 D94 -0.00377 0.00002 -0.00167 0.00424 0.00258 -0.00119 D95 -0.00413 -0.00001 -0.00140 0.00229 0.00089 -0.00323 D96 3.13729 0.00006 -0.00255 0.00427 0.00172 3.13901 D97 0.00005 0.00004 -0.00081 0.00114 0.00033 0.00038 D98 -3.13407 0.00006 -0.00053 0.00149 0.00096 -3.13311 D99 -3.14136 -0.00002 0.00035 -0.00085 -0.00050 3.14132 D100 0.00770 -0.00001 0.00063 -0.00051 0.00012 0.00782 D101 3.13429 0.00001 -0.00072 0.00224 0.00152 3.13582 D102 -0.01864 0.00004 -0.00074 0.00428 0.00355 -0.01509 D103 -0.00581 0.00003 -0.00295 0.00034 -0.00261 -0.00842 D104 3.12444 0.00005 -0.00296 0.00238 -0.00059 3.12386 D105 0.03385 -0.00001 0.00623 -0.00135 0.00487 0.03872 D106 -3.13735 0.00006 -0.00212 0.00110 -0.00101 -3.13836 D107 -3.10926 -0.00003 0.00850 0.00060 0.00909 -3.10017 D108 0.00272 0.00004 0.00015 0.00306 0.00321 0.00593 D109 -3.13760 -0.00004 0.00216 -0.00152 0.00064 -3.13696 D110 0.00248 -0.00007 0.00321 -0.00295 0.00025 0.00273 D111 0.01548 -0.00007 0.00219 -0.00361 -0.00142 0.01406 D112 -3.12764 -0.00010 0.00323 -0.00504 -0.00180 -3.12944 D113 -3.13892 0.00001 0.00053 0.00076 0.00129 -3.13763 D114 -0.00885 0.00006 -0.00276 0.00378 0.00101 -0.00784 D115 0.00419 0.00005 -0.00052 0.00220 0.00168 0.00587 D116 3.13426 0.00010 -0.00381 0.00521 0.00140 3.13566 D117 -0.00720 0.00002 -0.00227 0.00113 -0.00114 -0.00835 D118 3.13004 -0.00000 -0.00261 -0.00063 -0.00324 3.12680 D119 -3.13707 -0.00003 0.00108 -0.00194 -0.00086 -3.13793 D120 0.00017 -0.00005 0.00074 -0.00370 -0.00296 -0.00279 D121 3.11620 -0.00000 -0.00576 -0.00139 -0.00716 3.10905 D122 0.00388 -0.00007 0.00250 -0.00383 -0.00133 0.00255 D123 -0.02114 0.00002 -0.00544 0.00033 -0.00511 -0.02625 D124 -3.13346 -0.00005 0.00282 -0.00211 0.00071 -3.13275 Item Value Threshold Converged? Maximum Force 0.002283 0.000002 NO RMS Force 0.000306 0.000001 NO Maximum Displacement 0.288690 0.000006 NO RMS Displacement 0.063950 0.000004 NO Predicted change in Energy=-1.242152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901849 8.108740 6.679906 2 9 0 -1.734194 11.029172 3.064446 3 9 0 2.267247 9.265390 -0.118723 4 8 0 1.173380 8.299705 4.424157 5 7 0 1.095947 11.228301 5.008788 6 7 0 2.350249 11.002608 5.447702 7 7 0 2.257257 12.911120 4.236469 8 7 0 -0.483283 7.316145 6.501783 9 7 0 3.573802 4.059024 12.047874 10 6 0 3.002067 12.040666 4.962821 11 6 0 1.065052 12.361053 4.281976 12 6 0 0.041626 10.276472 5.229375 13 6 0 0.055101 9.114216 4.210735 14 6 0 -1.257490 8.281540 4.369066 15 6 0 -1.230245 7.043953 3.473698 16 6 0 -1.426333 7.872625 5.800614 17 6 0 -2.172439 7.403006 8.060737 18 6 0 -0.881081 7.043558 7.790547 19 6 0 2.823876 4.571629 11.328547 20 6 0 0.065656 6.413290 8.716051 21 6 0 -0.217616 6.288780 10.079499 22 6 0 0.680818 5.685799 10.937746 23 6 0 1.893058 5.195091 10.444703 24 6 0 2.188687 5.319387 9.085579 25 6 0 1.281667 5.922466 8.234248 26 6 0 0.161056 9.638402 2.792061 27 6 0 1.190743 9.212154 1.959970 28 6 0 1.270857 9.693488 0.666277 29 6 0 0.359222 10.598221 0.153355 30 6 0 -0.666182 11.038283 0.977772 31 6 0 -0.744063 10.552650 2.267440 32 1 0 4.054849 12.178253 5.144340 33 1 0 0.158967 12.736939 3.835108 34 1 0 1.057051 7.885062 5.291631 35 1 0 -2.095374 8.921606 4.087511 36 1 0 -2.729413 7.279036 8.973188 37 1 0 -1.142727 6.679040 10.481169 38 1 0 0.456851 5.595990 11.991190 39 1 0 3.127488 4.941666 8.705955 40 1 0 1.503455 6.013337 7.181227 41 1 0 1.924095 8.515264 2.334374 42 1 0 0.462350 10.952789 -0.861805 43 1 0 -1.399903 11.754679 0.637158 44 1 0 -0.908373 10.804536 5.182888 45 1 0 0.169333 9.868352 6.230356 46 1 0 -0.368594 6.429714 3.726586 47 1 0 -2.137019 6.455194 3.607232 48 1 0 -1.154991 7.334619 2.426634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.792066 0.000000 3 F 8.618512 5.408791 0.000000 4 O 4.661798 4.213406 4.771462 0.000000 5 N 5.339164 3.439450 5.613941 2.987384 0.000000 6 N 6.121873 4.728984 5.831801 3.120633 1.347908 7 N 7.459867 4.565856 5.679714 4.740798 2.185634 8 N 2.551352 5.212162 7.429406 2.833452 4.475262 9 N 9.335380 12.548297 13.298098 9.048009 10.348286 10 C 7.298263 5.201838 5.836455 4.198696 2.072521 11 C 6.290353 3.330475 5.513126 4.065280 1.346231 12 C 3.932830 2.899484 5.880291 2.415958 1.437439 13 C 3.981374 2.860525 4.864222 1.399831 2.487892 14 C 2.841436 3.078759 5.790681 2.431562 3.825090 15 C 3.769324 4.037749 5.483860 2.873621 5.027568 16 C 1.733797 4.188697 7.114835 2.972464 4.271938 17 C 1.713707 6.189027 9.491199 5.022279 5.884694 18 C 2.540008 6.240910 8.798015 4.138998 5.399898 19 C 8.179544 11.435525 12.384718 8.018310 9.340042 20 C 3.978256 7.515748 9.541211 4.817258 6.163573 21 C 4.698360 8.601296 10.910476 6.161297 7.199752 22 C 6.069213 9.816963 11.729268 7.035763 8.126758 23 C 6.756787 10.082740 11.326664 6.812014 8.159913 24 C 6.283415 9.178490 10.014804 5.625122 7.261513 25 C 4.969666 7.867701 9.050892 4.492192 6.212083 26 C 5.180405 2.366517 3.612180 2.341078 2.883692 27 C 6.343865 3.616168 2.341508 2.627752 3.656382 28 C 7.489101 4.070085 1.338763 4.009213 4.609083 29 C 7.708954 3.611448 2.343293 4.917904 4.951262 30 C 6.789312 2.344129 3.598674 4.770887 4.403441 31 C 5.486218 1.357442 4.052012 3.661117 3.370035 32 H 8.204544 6.257744 6.275358 4.885147 3.110608 33 H 6.235519 2.663540 5.668270 4.589669 2.128719 34 H 4.201217 4.757817 5.713302 0.968490 3.355407 35 H 2.834019 2.370432 6.069848 3.344375 4.044024 36 H 2.444849 7.068749 10.562910 6.080070 6.778389 37 H 4.425850 8.618657 11.431310 6.684183 7.460187 38 H 6.767903 10.677401 12.782489 8.067434 8.993626 39 H 7.105500 9.618747 9.864561 5.781761 7.570864 40 H 4.903950 7.251817 8.027982 3.596924 5.664044 41 H 6.506815 4.498424 2.588075 2.230971 3.898575 42 H 8.734063 4.499565 2.580143 5.956997 5.911110 43 H 7.215505 2.555354 4.496210 5.735851 5.061372 44 H 3.671829 2.284784 6.368722 3.344181 2.056012 45 H 3.567981 3.872196 6.713837 2.594440 2.049464 46 H 4.237760 4.843378 5.456658 2.522133 5.178355 47 H 3.572185 4.623652 6.416970 3.876639 5.932873 48 H 4.662735 3.793679 4.681713 3.216022 5.186039 6 7 8 9 10 6 N 0.000000 7 N 2.262333 0.000000 8 N 4.767599 6.629174 0.000000 9 N 9.657780 11.879013 7.604466 0.000000 10 C 1.318158 1.356474 6.069363 10.687912 0.000000 11 C 2.203638 1.313772 5.725031 11.641593 2.078034 12 C 2.429955 3.582771 3.264673 9.880529 3.456536 13 C 3.219288 4.389377 2.961725 9.967797 4.220705 14 C 4.645799 5.814124 2.465738 10.006753 5.712040 15 C 5.691009 6.867906 3.130709 10.271571 6.715437 16 C 4.917715 6.434425 1.300250 8.864150 6.138827 17 C 6.343485 8.036576 2.300246 7.752339 7.607922 18 C 5.621788 7.543801 1.376031 6.846769 6.931520 19 C 8.727323 10.962014 6.462764 1.158699 9.815332 20 C 6.079746 8.190944 2.453460 5.380585 7.374049 21 C 7.089969 9.171771 3.731770 4.818834 8.344516 22 C 7.822790 9.979856 4.867333 3.499734 9.026198 23 C 7.675044 9.910192 5.068775 2.585673 8.839843 24 C 6.749760 9.008495 4.219297 3.504604 7.926810 25 C 5.891906 8.110198 2.838807 4.823902 7.148034 26 C 3.702168 4.146210 4.423809 11.333418 4.307483 27 C 4.088331 4.472388 5.198584 11.575817 4.505384 28 C 5.073549 4.906364 6.540787 12.907032 5.192939 29 C 5.670787 5.062002 7.196136 13.948986 5.674173 30 C 5.392624 4.761630 6.663517 13.756259 5.508306 31 C 4.459966 4.295041 5.335975 12.508718 4.848996 32 H 2.092804 2.143050 6.788032 10.668274 1.077139 33 H 3.226466 2.143420 6.075249 12.426457 3.136838 34 H 3.378729 5.274004 2.039795 8.162072 4.600026 35 H 5.093550 5.906252 3.317386 10.915660 6.039752 36 H 7.217827 8.889531 3.339809 7.717039 8.462035 37 H 7.498661 9.454892 4.083660 5.618246 8.739480 38 H 8.696765 10.811489 5.828926 3.475754 9.869648 39 H 6.924979 9.178551 4.851205 3.485208 8.026368 40 H 5.349298 7.537853 2.471048 5.638256 6.595139 41 H 4.007654 4.801303 4.959904 10.813495 4.527605 42 H 6.586085 5.748839 8.266912 14.962117 6.446697 43 H 6.145777 5.259963 7.411788 14.634386 6.178227 44 H 3.275359 3.918497 3.753539 10.616960 4.107065 45 H 2.579822 4.194455 2.648271 8.898439 3.788136 46 H 5.591575 7.011683 2.915585 9.508233 6.661262 47 H 6.648450 7.834832 3.443037 10.468980 7.710080 48 H 5.904888 6.783532 4.130178 11.209784 6.772020 11 12 13 14 15 11 C 0.000000 12 C 2.508076 0.000000 13 C 3.401033 1.545525 0.000000 14 C 4.695126 2.531321 1.562470 0.000000 15 C 5.847500 3.892202 2.545845 1.527759 0.000000 16 C 5.353434 2.873970 2.502781 1.498349 2.477839 17 C 7.024430 4.601685 4.765783 3.903510 4.696549 18 C 6.661326 4.226433 4.240179 3.657980 4.330948 19 C 10.650013 8.802617 8.886196 8.880055 9.178614 20 C 7.485700 5.204005 5.252903 4.912978 5.436853 21 C 8.492880 6.284314 6.519191 6.136894 6.725497 22 C 9.434295 7.353118 7.576163 7.324102 7.823603 23 C 9.487666 7.513181 7.589465 7.507695 7.859276 24 C 8.597804 6.637234 6.535827 6.549503 6.793853 25 C 7.557962 5.433631 5.280189 5.191550 5.498207 26 C 3.232628 2.522280 1.516124 2.517994 3.021840 27 C 3.914470 3.625224 2.522939 3.558600 3.585199 28 C 4.497948 4.761590 3.791675 4.700721 4.599691 29 C 4.544369 5.096113 4.330946 5.074740 5.117021 30 C 3.957860 4.376925 3.830709 4.410232 4.743678 31 C 3.256006 3.076790 2.546399 3.136619 3.741976 32 H 3.117046 4.441842 5.124249 6.633729 7.555415 33 H 1.077948 2.830485 3.643625 4.705533 5.871168 34 H 4.588460 2.598809 1.919131 2.522979 3.040407 35 H 4.675030 2.776020 2.162596 1.091332 2.156569 36 H 7.888748 5.538901 5.813980 4.936549 5.705012 37 H 8.694226 6.474994 6.832512 6.319729 7.017512 38 H 10.274628 8.234165 8.548380 8.261230 8.802873 39 H 8.881021 7.075967 6.859792 7.013658 7.126428 40 H 6.992235 4.911313 4.531777 4.547066 4.720281 41 H 4.395589 3.876412 2.715256 3.783792 3.662332 42 H 5.367023 6.143035 5.410810 6.120084 6.077866 43 H 4.441665 5.035032 4.675417 5.100011 5.501425 44 H 2.669980 1.087892 2.174981 2.673892 4.143298 45 H 3.288169 1.088501 2.158851 2.831641 4.187506 46 H 6.127364 4.150206 2.760520 2.152250 1.087973 47 H 6.751868 4.688285 3.498572 2.165526 1.089361 48 H 5.799649 4.235771 2.795408 2.163379 1.089263 16 17 18 19 20 16 C 0.000000 17 C 2.425978 0.000000 18 C 2.223620 1.367411 0.000000 19 C 7.714849 6.607454 5.688108 0.000000 20 C 3.585451 2.533386 1.466324 4.221922 0.000000 21 C 4.720002 3.022951 2.499834 3.709367 1.398119 22 C 5.967614 4.400802 3.766682 2.446793 2.417353 23 C 6.305165 5.204465 4.261128 1.426993 2.794932 24 C 5.511659 4.940769 3.751446 2.448165 2.416699 25 C 4.130250 3.762042 2.476125 3.711853 1.397042 26 C 3.832645 6.180707 5.727490 10.277860 6.745673 27 C 4.836732 7.197456 6.556745 10.581675 7.398925 28 C 6.078798 8.472345 7.899886 11.930185 8.775595 29 C 6.519863 8.896370 8.514734 12.933648 9.535177 30 C 5.818851 8.102619 7.900501 12.693962 9.044728 31 C 4.486797 6.747059 6.545015 11.428319 7.705487 32 H 7.000892 8.371826 7.598086 9.880306 7.868009 33 H 5.480688 7.193207 7.010121 11.398494 7.988795 34 H 2.535038 4.281347 3.272471 7.109491 3.856894 35 H 2.117239 4.254246 4.325974 9.775169 5.690789 36 H 3.480746 1.076177 2.206904 6.611867 2.937354 37 H 4.838664 2.728173 2.727778 4.570904 2.155563 38 H 6.859495 5.062305 4.640141 2.662934 3.398168 39 H 6.145633 5.879093 4.617850 2.665914 3.397145 40 H 3.734528 4.027023 2.668077 4.585008 2.140774 41 H 4.863453 7.128109 6.309101 9.861897 6.971219 42 H 7.579074 9.957652 9.589062 13.960684 10.606590 43 H 6.460056 8.639640 8.581073 13.555158 9.795244 44 H 3.040719 4.631445 4.576635 9.515668 5.719704 45 H 2.591091 3.861622 3.393675 7.816229 4.257568 46 H 2.739051 4.794374 4.141888 8.451873 5.008354 47 H 2.706494 4.553384 4.407231 9.368938 5.563593 48 H 3.427363 5.725644 5.378784 10.134573 6.472681 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 2.405094 1.397645 0.000000 24 C 2.778110 2.416288 1.396446 0.000000 25 C 2.405616 2.779556 2.406030 1.382444 0.000000 26 C 8.029328 9.068925 9.016971 7.897693 6.684412 27 C 8.743932 9.658968 9.413859 8.180699 7.084976 28 C 10.120095 11.041412 10.781480 9.532041 8.455466 29 C 10.836621 11.854890 11.724262 10.535543 9.381601 30 C 10.276206 11.387035 11.415576 10.324368 9.089673 31 C 8.915492 10.044438 10.125486 9.081580 7.819526 32 H 8.791794 9.332716 9.029492 8.127728 7.508192 33 H 8.984041 10.021894 10.177096 9.311675 8.188403 34 H 5.205437 6.070990 5.872733 4.717767 3.544183 35 H 6.808940 8.068668 8.379045 7.503988 6.131450 36 H 2.917816 4.245888 5.279718 5.295334 4.298265 37 H 1.081421 2.126101 3.379264 3.859358 3.390979 38 H 2.142295 1.080728 2.148264 3.393868 3.860249 39 H 3.858893 3.394233 2.147390 1.080803 2.142785 40 H 3.382001 3.859462 3.386974 2.139549 1.079954 41 H 8.338532 9.141642 8.763671 7.474116 6.476406 42 H 11.913331 12.923557 12.768521 11.561398 10.426583 43 H 10.974135 12.135189 12.249886 11.210119 9.945919 44 H 6.696715 7.864184 8.185388 7.410104 6.159682 45 H 5.270576 6.317823 6.524670 5.737872 4.563211 46 H 6.356270 7.324992 7.195308 6.040805 4.826975 47 H 6.752928 7.891046 8.036192 7.072063 5.777586 48 H 7.780668 8.861593 8.840679 7.718996 6.454446 26 27 28 29 30 26 C 0.000000 27 C 1.390798 0.000000 28 C 2.398676 1.382657 0.000000 29 C 2.814834 2.424142 1.383008 0.000000 30 C 2.436315 2.783456 2.378576 1.387361 0.000000 31 C 1.389358 2.373803 2.713261 2.385094 1.380271 32 H 5.210152 5.209708 5.829041 6.408127 6.399058 33 H 3.269386 4.123689 4.532150 4.262573 3.425007 34 H 3.181959 3.588734 4.970917 5.852357 5.614420 35 H 2.698789 3.925482 4.861291 4.930889 4.024101 36 H 7.219956 8.263765 9.530819 9.916961 9.072791 37 H 8.341466 9.190897 10.547245 11.148075 10.466358 38 H 10.052491 10.688341 12.070864 12.851700 12.335928 39 H 8.113766 8.215618 9.521728 10.621059 10.549193 40 H 5.848753 6.131211 7.486132 8.468850 8.272862 41 H 2.139912 1.078722 2.144173 3.397703 3.862063 42 H 3.894756 3.394522 2.138822 1.080233 2.159847 43 H 3.399827 3.863380 3.373769 2.160088 1.080550 44 H 2.866985 4.162832 5.136462 5.190912 4.218565 45 H 3.445985 4.439602 5.674760 6.123619 5.445774 46 H 3.383718 3.646154 4.765030 5.538425 5.374332 47 H 4.009797 4.624749 5.545213 5.943497 5.484718 48 H 2.678234 3.040622 3.814165 4.255789 4.006902 31 32 33 34 35 31 C 0.000000 32 H 5.826551 0.000000 33 H 2.836224 4.147784 0.000000 34 H 4.416534 5.238318 5.144777 0.000000 35 H 2.792670 7.039025 4.438753 3.530172 0.000000 36 H 7.721737 9.202642 8.033139 5.315867 5.193254 37 H 9.090057 9.259475 9.086400 5.764097 6.842185 38 H 10.980072 10.156335 10.844518 7.105222 8.946604 39 H 9.376915 8.118700 9.659376 4.960635 8.027966 40 H 7.057053 6.976009 7.629612 2.696887 5.566028 41 H 3.357751 5.084634 4.815644 3.145519 4.403945 42 H 3.377532 7.105040 5.033510 6.901405 5.929872 43 H 2.129041 7.088612 3.690771 6.532586 4.518287 44 H 2.930918 5.149966 2.586485 3.521086 2.480776 45 H 4.123985 4.648904 3.737126 2.366999 3.258375 46 H 4.389611 7.390709 6.330181 2.569022 3.053123 47 H 4.530399 8.570609 6.692070 3.883788 2.513083 48 H 3.248065 7.615061 5.735447 3.661192 2.482208 36 37 38 39 40 36 H 0.000000 37 H 2.269708 0.000000 38 H 4.700346 2.451899 0.000000 39 H 6.311735 4.940099 4.284065 0.000000 40 H 4.767629 4.281945 4.940173 2.471995 0.000000 41 H 8.201052 8.896481 10.194560 7.403769 5.470700 42 H 10.973191 12.227193 13.924612 11.609419 9.495917 43 H 9.554495 11.078483 13.049560 11.489991 9.177000 44 H 5.487415 6.719108 8.680194 7.941877 5.724147 45 H 4.757144 5.473813 7.177949 6.257117 4.188696 46 H 5.815639 6.803370 8.347463 6.263465 3.951263 47 H 5.461056 6.949081 8.818001 7.483501 5.120715 48 H 6.733444 8.081180 9.854015 7.968421 5.605290 41 42 43 44 45 41 H 0.000000 42 H 4.277124 0.000000 43 H 4.941995 2.521488 0.000000 44 H 4.623600 6.199934 4.669907 0.000000 45 H 4.482043 7.180571 6.107748 1.770615 0.000000 46 H 3.397675 6.496307 6.242068 4.642333 4.287478 47 H 4.728288 6.852545 6.119577 4.786339 4.883614 48 H 3.298971 5.149833 4.774844 4.438253 4.758354 46 47 48 46 H 0.000000 47 H 1.772632 0.000000 48 H 1.768375 1.769627 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2409810 0.0707918 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3137.5157434227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3137.4758402171 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.052922 -0.009380 0.010964 Rot= 0.999999 0.000430 0.000556 -0.001339 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53855983 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000204280 -0.000179130 -0.000009747 2 9 -0.001059160 -0.000493675 -0.000172101 3 9 0.000464135 -0.000128737 -0.000296385 4 8 0.000857136 -0.000079505 -0.000067055 5 7 0.000171243 -0.000088649 -0.000874210 6 7 -0.000024024 0.000272682 0.000566890 7 7 0.000233007 0.000098039 0.000120467 8 7 -0.000270329 -0.000040245 -0.000357888 9 7 0.000064828 0.000226022 -0.000055195 10 6 0.000448778 -0.000180004 -0.000335527 11 6 -0.000744238 0.000746178 0.000613627 12 6 -0.000402251 0.000460404 0.000962436 13 6 -0.000512134 -0.000340120 0.000024888 14 6 -0.000241954 0.000851798 -0.000237840 15 6 -0.000537610 -0.000261346 -0.000435009 16 6 0.000196710 -0.000167979 0.000599933 17 6 -0.000118489 0.000015835 -0.000048622 18 6 -0.000165382 0.000054737 0.000123785 19 6 0.000321335 -0.000736156 0.000582680 20 6 -0.000003969 -0.000106672 0.000187385 21 6 -0.000161560 0.000287205 0.000071508 22 6 -0.000248653 0.000137720 0.000137682 23 6 -0.000115286 0.000346398 -0.000412114 24 6 0.000242770 0.000025853 -0.000251094 25 6 0.000147286 -0.000323847 -0.000148789 26 6 0.000023807 -0.000142056 -0.000251117 27 6 -0.000131659 -0.000450599 0.000087681 28 6 -0.000404941 0.000311365 0.000053036 29 6 0.000238306 -0.000040792 -0.000173450 30 6 -0.000343082 0.000176591 -0.000024977 31 6 0.000658988 0.000178879 -0.000656878 32 1 -0.000140501 -0.000073605 -0.000006294 33 1 0.000415788 -0.000136488 0.000106093 34 1 -0.000101815 0.000054773 0.000469921 35 1 0.000460133 0.000027746 0.000210015 36 1 0.000251400 -0.000083560 -0.000092545 37 1 0.000055801 -0.000024614 -0.000241112 38 1 0.000021889 -0.000001502 -0.000272595 39 1 -0.000270992 0.000071486 0.000082406 40 1 0.000064515 -0.000095904 0.000300100 41 1 -0.000281042 0.000239964 -0.000221287 42 1 -0.000077575 -0.000217450 0.000376295 43 1 0.000218085 -0.000259455 0.000215808 44 1 0.000599336 0.000049818 0.000359020 45 1 0.000162073 0.000232356 -0.000622792 46 1 -0.000236809 -0.000089660 -0.000260764 47 1 0.000403166 0.000058357 -0.000127988 48 1 0.000077219 -0.000182457 0.000401719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059160 RMS 0.000334679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001612235 RMS 0.000376257 Search for a local minimum. Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.87D-05 DEPred=-1.24D-04 R= 1.51D-01 Trust test= 1.51D-01 RLast= 1.52D-01 DXMaxT set to 6.00D-01 ITU= 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00138 0.00249 0.00398 0.00751 0.00892 Eigenvalues --- 0.01045 0.01063 0.01233 0.01366 0.01520 Eigenvalues --- 0.01610 0.01695 0.01772 0.01807 0.02051 Eigenvalues --- 0.02059 0.02119 0.02149 0.02154 0.02176 Eigenvalues --- 0.02177 0.02183 0.02198 0.02214 0.02218 Eigenvalues --- 0.02221 0.02263 0.02274 0.02319 0.02329 Eigenvalues --- 0.02357 0.02383 0.02471 0.02512 0.02558 Eigenvalues --- 0.02937 0.03242 0.04290 0.04780 0.05083 Eigenvalues --- 0.05309 0.05439 0.05631 0.05744 0.05834 Eigenvalues --- 0.07226 0.07524 0.08352 0.09577 0.12877 Eigenvalues --- 0.15748 0.15965 0.15990 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16011 0.16122 0.16218 0.17108 Eigenvalues --- 0.18080 0.19180 0.19990 0.22006 0.22371 Eigenvalues --- 0.22545 0.22971 0.23252 0.23424 0.23746 Eigenvalues --- 0.23957 0.23975 0.24506 0.24916 0.24953 Eigenvalues --- 0.24993 0.24996 0.25043 0.25125 0.25668 Eigenvalues --- 0.26488 0.26942 0.27646 0.29701 0.30166 Eigenvalues --- 0.31640 0.31953 0.32894 0.34931 0.35745 Eigenvalues --- 0.37580 0.38732 0.40973 0.42043 0.42453 Eigenvalues --- 0.42805 0.43802 0.44248 0.45752 0.45882 Eigenvalues --- 0.46293 0.46594 0.46651 0.47175 0.47314 Eigenvalues --- 0.47666 0.47886 0.48507 0.49137 0.49775 Eigenvalues --- 0.49921 0.50600 0.50626 0.51622 0.52584 Eigenvalues --- 0.53221 0.54601 0.54863 0.58133 0.59601 Eigenvalues --- 0.60943 0.62016 0.62319 0.63083 0.63728 Eigenvalues --- 0.64974 0.66284 0.67770 0.68899 0.75021 Eigenvalues --- 0.78790 1.23143 1.38383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-2.11021872D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58670 0.62413 -0.00344 -0.10791 -0.09948 Iteration 1 RMS(Cart)= 0.02142570 RMS(Int)= 0.00009478 Iteration 2 RMS(Cart)= 0.00019306 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00008 -0.00009 0.00015 0.00006 3.27646 R2 3.23844 -0.00020 0.00022 -0.00034 -0.00012 3.23832 R3 2.56519 0.00050 -0.00039 0.00076 0.00037 2.56556 R4 2.52990 0.00056 -0.00046 0.00087 0.00040 2.53030 R5 2.64530 0.00068 -0.00090 0.00153 0.00064 2.64593 R6 1.83018 0.00041 -0.00025 0.00065 0.00040 1.83058 R7 2.54718 0.00024 -0.00026 0.00037 0.00012 2.54730 R8 2.54401 0.00020 0.00008 -0.00009 0.00001 2.54402 R9 2.71637 0.00066 -0.00044 0.00097 0.00053 2.71690 R10 2.49096 -0.00003 -0.00001 0.00004 0.00002 2.49098 R11 2.56336 0.00002 -0.00005 0.00013 0.00005 2.56342 R12 2.48267 0.00038 -0.00032 0.00055 0.00023 2.48290 R13 2.45712 -0.00009 0.00005 -0.00009 -0.00003 2.45708 R14 2.60032 0.00017 -0.00008 0.00008 -0.00001 2.60031 R15 2.18962 -0.00009 -0.00007 0.00015 0.00008 2.18970 R16 2.03550 -0.00015 0.00019 0.00015 0.00034 2.03583 R17 2.03703 -0.00044 0.00028 -0.00004 0.00024 2.03727 R18 2.92062 0.00161 -0.00096 0.00254 0.00158 2.92219 R19 2.05582 -0.00052 0.00031 -0.00013 0.00018 2.05600 R20 2.05697 -0.00064 0.00031 -0.00028 0.00003 2.05700 R21 2.95264 0.00030 0.00038 -0.00026 0.00012 2.95276 R22 2.86506 0.00066 -0.00177 0.00295 0.00118 2.86624 R23 2.88705 0.00062 -0.00102 0.00199 0.00097 2.88802 R24 2.83147 0.00037 0.00004 0.00029 0.00033 2.83180 R25 2.06232 -0.00039 0.00064 -0.00059 0.00005 2.06237 R26 2.05597 -0.00020 0.00009 0.00029 0.00038 2.05635 R27 2.05859 -0.00038 0.00036 -0.00020 0.00015 2.05875 R28 2.05841 -0.00043 0.00048 -0.00039 0.00010 2.05851 R29 2.58403 -0.00018 0.00009 -0.00022 -0.00013 2.58391 R30 2.03368 -0.00020 0.00019 0.00014 0.00033 2.03401 R31 2.77095 0.00015 -0.00027 0.00053 0.00026 2.77121 R32 2.69663 0.00080 -0.00113 0.00199 0.00085 2.69748 R33 2.64206 -0.00031 0.00028 -0.00058 -0.00029 2.64177 R34 2.64003 0.00029 -0.00033 0.00057 0.00024 2.64027 R35 2.60985 -0.00010 0.00007 -0.00013 -0.00005 2.60979 R36 2.04359 -0.00015 0.00021 0.00010 0.00030 2.04389 R37 2.64117 0.00024 -0.00023 0.00043 0.00019 2.64136 R38 2.04228 -0.00027 0.00028 -0.00005 0.00023 2.04251 R39 2.63890 0.00012 -0.00008 0.00012 0.00004 2.63894 R40 2.61244 -0.00003 -0.00008 0.00018 0.00010 2.61254 R41 2.04242 -0.00029 0.00030 -0.00007 0.00022 2.04264 R42 2.04082 -0.00029 0.00029 -0.00004 0.00025 2.04107 R43 2.62823 0.00003 -0.00023 0.00033 0.00011 2.62833 R44 2.62551 0.00029 -0.00018 0.00035 0.00017 2.62567 R45 2.61284 0.00004 -0.00008 0.00012 0.00004 2.61288 R46 2.03849 -0.00042 0.00046 -0.00037 0.00008 2.03857 R47 2.61351 -0.00031 0.00029 -0.00053 -0.00024 2.61327 R48 2.62173 0.00002 -0.00004 0.00010 0.00006 2.62179 R49 2.04134 -0.00043 0.00036 -0.00023 0.00013 2.04147 R50 2.60833 -0.00023 0.00015 -0.00028 -0.00013 2.60821 R51 2.04194 -0.00039 0.00038 -0.00018 0.00021 2.04215 A1 1.56112 -0.00014 0.00043 -0.00068 -0.00025 1.56088 A2 1.86473 -0.00031 -0.00148 0.00160 0.00012 1.86485 A3 1.91563 -0.00016 0.00004 0.00001 -0.00002 1.91562 A4 2.11963 -0.00063 0.00003 -0.00022 -0.00033 2.11930 A5 2.24360 0.00082 -0.00011 0.00100 0.00075 2.24435 A6 1.78085 0.00023 -0.00039 0.00067 0.00032 1.78117 A7 1.78344 0.00011 -0.00053 0.00089 0.00036 1.78380 A8 1.96077 -0.00019 0.00036 -0.00049 -0.00013 1.96064 A9 2.01618 -0.00011 0.00058 -0.00096 -0.00040 2.01578 A10 2.11989 -0.00001 -0.00013 0.00023 0.00010 2.11998 A11 2.14710 0.00011 -0.00044 0.00071 0.00027 2.14738 A12 1.92855 -0.00008 0.00034 -0.00060 -0.00022 1.92833 A13 2.13709 0.00011 0.00020 -0.00010 0.00006 2.13716 A14 2.21733 -0.00002 -0.00050 0.00071 0.00017 2.21751 A15 1.97189 0.00112 -0.00142 0.00341 0.00198 1.97387 A16 1.88865 -0.00051 0.00017 0.00015 0.00031 1.88896 A17 1.87899 -0.00050 0.00066 -0.00269 -0.00203 1.87696 A18 1.92248 0.00037 -0.00077 0.00236 0.00159 1.92407 A19 1.89982 -0.00062 0.00119 -0.00296 -0.00177 1.89805 A20 1.90048 0.00011 0.00025 -0.00048 -0.00022 1.90025 A21 1.92202 -0.00111 0.00139 -0.00283 -0.00145 1.92057 A22 1.92364 0.00079 0.00057 -0.00009 0.00047 1.92411 A23 1.86294 0.00011 -0.00250 0.00342 0.00093 1.86387 A24 1.90356 0.00046 0.00155 -0.00153 0.00002 1.90358 A25 1.93621 0.00128 -0.00064 0.00226 0.00162 1.93783 A26 1.91536 -0.00153 -0.00044 -0.00115 -0.00158 1.91377 A27 1.93621 0.00008 -0.00095 0.00170 0.00074 1.93695 A28 1.91444 0.00091 0.00105 0.00057 0.00162 1.91606 A29 1.88207 -0.00052 0.00018 -0.00130 -0.00112 1.88095 A30 1.91864 -0.00065 -0.00054 0.00038 -0.00016 1.91848 A31 1.91516 0.00015 -0.00059 0.00021 -0.00038 1.91478 A32 1.89656 0.00003 0.00090 -0.00165 -0.00075 1.89581 A33 1.91266 0.00038 -0.00077 0.00120 0.00042 1.91308 A34 1.92957 0.00019 -0.00052 0.00102 0.00050 1.93007 A35 1.92669 -0.00001 -0.00018 0.00010 -0.00009 1.92661 A36 1.90246 -0.00027 0.00090 -0.00133 -0.00043 1.90202 A37 1.89586 -0.00022 0.00059 -0.00099 -0.00041 1.89546 A38 1.89606 -0.00008 0.00004 -0.00006 -0.00002 1.89604 A39 1.98454 0.00017 -0.00047 0.00069 0.00021 1.98475 A40 2.14513 -0.00040 0.00052 -0.00157 -0.00107 2.14406 A41 2.15350 0.00024 -0.00002 0.00092 0.00088 2.15438 A42 1.92944 0.00018 -0.00044 0.00073 0.00028 1.92972 A43 2.10636 0.00011 -0.00015 0.00050 0.00036 2.10672 A44 2.24723 -0.00029 0.00060 -0.00128 -0.00068 2.24655 A45 1.98887 -0.00002 0.00012 -0.00023 -0.00010 1.98876 A46 2.08247 0.00080 -0.00102 0.00209 0.00107 2.08355 A47 2.21182 -0.00078 0.00089 -0.00185 -0.00097 2.21086 A48 2.12114 -0.00094 0.00134 -0.00267 -0.00132 2.11982 A49 2.08901 0.00091 -0.00140 0.00269 0.00129 2.09030 A50 2.07303 0.00003 0.00005 -0.00002 0.00003 2.07306 A51 2.10959 0.00004 -0.00006 0.00007 0.00001 2.10960 A52 2.09833 -0.00022 0.00045 -0.00094 -0.00049 2.09784 A53 2.07516 0.00018 -0.00039 0.00089 0.00049 2.07565 A54 2.09244 0.00008 -0.00017 0.00030 0.00013 2.09257 A55 2.10275 -0.00006 0.00017 -0.00030 -0.00013 2.10262 A56 2.08798 -0.00002 0.00000 -0.00000 -0.00000 2.08798 A57 2.09516 -0.00000 0.00007 -0.00005 0.00001 2.09517 A58 2.09858 0.00012 -0.00030 0.00044 0.00014 2.09871 A59 2.08944 -0.00012 0.00024 -0.00038 -0.00015 2.08930 A60 2.09357 -0.00000 -0.00007 0.00008 0.00001 2.09359 A61 2.08821 0.00002 -0.00002 0.00002 -0.00000 2.08821 A62 2.10140 -0.00001 0.00008 -0.00010 -0.00001 2.10139 A63 2.10827 -0.00002 0.00001 -0.00003 -0.00003 2.10824 A64 2.07769 0.00016 -0.00036 0.00071 0.00035 2.07804 A65 2.09720 -0.00014 0.00036 -0.00068 -0.00032 2.09688 A66 2.10088 -0.00037 -0.00086 0.00117 0.00031 2.10119 A67 2.13567 0.00065 0.00037 -0.00025 0.00011 2.13578 A68 2.04663 -0.00028 0.00049 -0.00092 -0.00042 2.04621 A69 2.08978 0.00021 -0.00025 0.00046 0.00021 2.08998 A70 2.08709 -0.00004 -0.00027 0.00049 0.00023 2.08732 A71 2.10628 -0.00018 0.00051 -0.00095 -0.00044 2.10584 A72 2.07195 0.00003 -0.00002 0.00000 -0.00002 2.07193 A73 2.07409 0.00006 -0.00000 -0.00000 -0.00001 2.07408 A74 2.13714 -0.00009 0.00003 -0.00000 0.00002 2.13717 A75 2.06497 0.00006 0.00000 -0.00002 -0.00002 2.06495 A76 2.09477 -0.00004 -0.00005 0.00011 0.00005 2.09483 A77 2.12338 -0.00001 0.00005 -0.00007 -0.00002 2.12336 A78 2.07754 0.00006 0.00002 -0.00008 -0.00006 2.07748 A79 2.12334 0.00008 -0.00033 0.00063 0.00030 2.12363 A80 2.08229 -0.00014 0.00032 -0.00055 -0.00023 2.08206 A81 2.07657 0.00024 0.00020 -0.00017 0.00000 2.07657 A82 2.05584 -0.00027 0.00009 -0.00024 -0.00016 2.05567 A83 2.15026 0.00005 -0.00028 0.00058 0.00029 2.15055 A84 3.14913 -0.00045 0.01500 -0.01766 -0.00266 3.14647 A85 3.14016 0.00014 -0.00306 0.00650 0.00344 3.14360 D1 -0.00321 0.00012 -0.00052 0.00370 0.00319 -0.00003 D2 -3.13863 -0.00014 -0.00108 -0.00233 -0.00339 3.14116 D3 0.00648 -0.00011 0.00110 -0.00385 -0.00275 0.00374 D4 -3.11748 -0.00001 0.00064 -0.00142 -0.00078 -3.11826 D5 1.14755 -0.00032 -0.00625 0.00411 -0.00213 1.14542 D6 -0.95340 -0.00068 -0.00942 0.00789 -0.00153 -0.95493 D7 -3.03244 0.00066 -0.00773 0.00730 -0.00044 -3.03287 D8 0.01343 -0.00033 -0.00161 -0.00229 -0.00390 0.00953 D9 3.06336 0.00001 -0.00560 0.00608 0.00045 3.06381 D10 -0.01546 0.00026 0.00261 -0.00043 0.00218 -0.01328 D11 -3.13668 0.00012 0.00247 -0.00094 0.00153 -3.13515 D12 -3.05703 -0.00000 0.00699 -0.00947 -0.00249 -3.05953 D13 0.10493 -0.00014 0.00685 -0.00999 -0.00315 0.10179 D14 -1.41342 0.00045 -0.00050 0.00452 0.00401 -1.40941 D15 2.73631 -0.00038 0.00130 -0.00083 0.00047 2.73678 D16 0.68481 0.00002 0.00055 0.00110 0.00165 0.68647 D17 1.61779 0.00078 -0.00533 0.01452 0.00920 1.62699 D18 -0.51566 -0.00005 -0.00353 0.00917 0.00565 -0.51001 D19 -2.56716 0.00036 -0.00427 0.01111 0.00684 -2.56032 D20 -0.00767 0.00031 0.00015 0.00440 0.00455 -0.00312 D21 3.12804 0.00009 0.00042 0.00040 0.00083 3.12887 D22 -0.00114 -0.00017 0.00134 -0.00469 -0.00334 -0.00447 D23 -3.13675 0.00006 0.00107 -0.00062 0.00045 -3.13630 D24 0.00983 -0.00006 -0.00230 0.00287 0.00057 0.01040 D25 3.12988 0.00009 -0.00215 0.00341 0.00126 3.13114 D26 -0.00102 -0.00009 -0.00023 -0.00247 -0.00269 -0.00371 D27 3.13437 0.00017 0.00032 0.00359 0.00392 3.13829 D28 0.00625 0.00000 0.00112 -0.00061 0.00051 0.00675 D29 3.14112 -0.00001 -0.00014 0.00127 0.00112 -3.14094 D30 1.20205 -0.00041 0.00181 -0.00923 -0.00743 1.19462 D31 -2.96812 0.00017 0.00435 -0.01209 -0.00774 -2.97586 D32 -0.85646 -0.00063 0.00442 -0.01308 -0.00867 -0.86513 D33 -2.96675 -0.00004 0.00049 -0.00500 -0.00452 -2.97127 D34 -0.85374 0.00054 0.00302 -0.00786 -0.00483 -0.85856 D35 1.25793 -0.00026 0.00309 -0.00885 -0.00576 1.25217 D36 -0.88423 -0.00006 0.00107 -0.00599 -0.00493 -0.88916 D37 1.22878 0.00052 0.00361 -0.00885 -0.00524 1.22354 D38 -2.94274 -0.00028 0.00368 -0.00984 -0.00617 -2.94891 D39 -0.93602 -0.00034 -0.01060 -0.00652 -0.01713 -0.95315 D40 1.18695 -0.00049 -0.01120 -0.00455 -0.01575 1.17120 D41 -3.03365 -0.00024 -0.00943 -0.00697 -0.01640 -3.05005 D42 -3.04804 0.00025 -0.01366 -0.00199 -0.01564 -3.06369 D43 -0.92507 0.00010 -0.01426 -0.00001 -0.01427 -0.93934 D44 1.13751 0.00034 -0.01249 -0.00243 -0.01492 1.12259 D45 1.11079 -0.00066 -0.01358 -0.00309 -0.01667 1.09413 D46 -3.04942 -0.00081 -0.01417 -0.00112 -0.01529 -3.06472 D47 -0.98684 -0.00056 -0.01241 -0.00353 -0.01594 -1.00278 D48 0.07010 -0.00016 -0.01289 -0.00051 -0.01340 0.05670 D49 -3.06871 -0.00050 -0.01403 -0.00242 -0.01646 -3.08517 D50 2.16418 -0.00072 -0.01311 -0.00055 -0.01366 2.15053 D51 -0.97462 -0.00106 -0.01425 -0.00247 -0.01672 -0.99134 D52 -2.01431 -0.00033 -0.01188 -0.00176 -0.01363 -2.02794 D53 1.13006 -0.00067 -0.01302 -0.00367 -0.01669 1.11338 D54 1.01979 0.00041 0.00143 0.00003 0.00146 1.02124 D55 3.11713 0.00044 0.00171 -0.00021 0.00151 3.11864 D56 -1.06761 0.00045 0.00130 0.00044 0.00174 -1.06586 D57 -1.10072 -0.00036 0.00109 -0.00206 -0.00097 -1.10169 D58 0.99662 -0.00033 0.00138 -0.00230 -0.00092 0.99571 D59 3.09507 -0.00031 0.00097 -0.00165 -0.00068 3.09439 D60 3.09763 -0.00009 0.00068 -0.00039 0.00029 3.09791 D61 -1.08821 -0.00006 0.00097 -0.00063 0.00034 -1.08788 D62 1.01023 -0.00005 0.00056 0.00002 0.00058 1.01081 D63 2.27323 -0.00008 0.00099 0.00370 0.00469 2.27792 D64 -0.86159 -0.00037 0.00039 -0.00292 -0.00253 -0.86412 D65 -1.87648 0.00020 0.00014 0.00644 0.00657 -1.86991 D66 1.27188 -0.00009 -0.00046 -0.00018 -0.00064 1.27124 D67 0.21967 0.00002 -0.00035 0.00591 0.00556 0.22522 D68 -2.91516 -0.00027 -0.00095 -0.00071 -0.00166 -2.91681 D69 -0.00853 0.00009 -0.00148 0.00337 0.00189 -0.00664 D70 3.14037 0.00009 -0.00010 0.00131 0.00121 3.14158 D71 3.11361 -0.00002 -0.00098 0.00071 -0.00026 3.11335 D72 -0.02067 -0.00002 0.00040 -0.00135 -0.00094 -0.02162 D73 2.97999 -0.00018 0.00130 -0.01029 -0.00899 2.97101 D74 -0.16171 -0.00022 0.00146 -0.01080 -0.00934 -0.17105 D75 -0.16926 -0.00019 -0.00015 -0.00813 -0.00828 -0.17754 D76 2.97223 -0.00023 0.00002 -0.00865 -0.00863 2.96360 D77 3.13507 -0.00003 -0.00076 0.00104 0.00028 3.13536 D78 -0.02251 0.00000 -0.00165 0.00251 0.00086 -0.02166 D79 -0.00641 0.00001 -0.00092 0.00155 0.00063 -0.00578 D80 3.11918 0.00004 -0.00181 0.00302 0.00121 3.12039 D81 -3.13711 0.00002 0.00096 -0.00151 -0.00055 -3.13765 D82 -0.00352 0.00001 0.00093 -0.00167 -0.00074 -0.00426 D83 0.00438 -0.00002 0.00112 -0.00201 -0.00089 0.00349 D84 3.13797 -0.00002 0.00109 -0.00217 -0.00109 3.13688 D85 0.00364 0.00000 0.00012 -0.00002 0.00010 0.00374 D86 3.13788 0.00003 -0.00041 0.00091 0.00049 3.13837 D87 -3.12217 -0.00002 0.00099 -0.00145 -0.00045 -3.12262 D88 0.01207 0.00000 0.00046 -0.00053 -0.00006 0.01201 D89 3.14144 0.00002 0.00004 -0.00040 -0.00036 3.14109 D90 0.00123 -0.00000 0.00049 -0.00109 -0.00060 0.00064 D91 0.00714 -0.00000 0.00057 -0.00131 -0.00074 0.00640 D92 -3.13307 -0.00003 0.00102 -0.00200 -0.00098 -3.13405 D93 3.13975 -0.00003 0.00016 -0.00005 0.00010 3.13985 D94 -0.00119 0.00000 -0.00052 0.00145 0.00094 -0.00026 D95 -0.00323 -0.00001 -0.00029 0.00064 0.00034 -0.00289 D96 3.13901 0.00003 -0.00097 0.00215 0.00118 3.14019 D97 0.00038 0.00002 -0.00052 0.00093 0.00041 0.00079 D98 -3.13311 0.00002 -0.00049 0.00109 0.00060 -3.13251 D99 3.14132 -0.00002 0.00016 -0.00059 -0.00043 3.14089 D100 0.00782 -0.00002 0.00019 -0.00043 -0.00024 0.00758 D101 3.13582 -0.00004 -0.00070 0.00031 -0.00040 3.13542 D102 -0.01509 -0.00016 -0.00144 0.00058 -0.00087 -0.01596 D103 -0.00842 0.00029 0.00038 0.00213 0.00251 -0.00591 D104 3.12386 0.00017 -0.00035 0.00240 0.00204 3.12590 D105 0.03872 -0.00048 0.00070 -0.00338 -0.00268 0.03604 D106 -3.13836 0.00014 -0.00034 0.00223 0.00190 -3.13647 D107 -3.10017 -0.00081 -0.00041 -0.00525 -0.00565 -3.10582 D108 0.00593 -0.00019 -0.00145 0.00037 -0.00108 0.00486 D109 -3.13696 -0.00014 0.00028 -0.00176 -0.00148 -3.13843 D110 0.00273 -0.00018 0.00074 -0.00284 -0.00210 0.00063 D111 0.01406 -0.00002 0.00103 -0.00204 -0.00100 0.01305 D112 -3.12944 -0.00005 0.00149 -0.00312 -0.00163 -3.13107 D113 -3.13763 -0.00008 -0.00038 -0.00014 -0.00053 -3.13816 D114 -0.00784 0.00009 -0.00091 0.00224 0.00133 -0.00651 D115 0.00587 -0.00005 -0.00084 0.00094 0.00010 0.00597 D116 3.13566 0.00012 -0.00137 0.00332 0.00196 3.13762 D117 -0.00835 0.00015 -0.00019 0.00155 0.00137 -0.00698 D118 3.12680 0.00026 0.00025 0.00148 0.00173 3.12853 D119 -3.13793 -0.00003 0.00035 -0.00087 -0.00052 -3.13845 D120 -0.00279 0.00008 0.00078 -0.00094 -0.00015 -0.00294 D121 3.10905 0.00059 0.00034 0.00331 0.00364 3.11269 D122 0.00255 -0.00003 0.00136 -0.00225 -0.00089 0.00166 D123 -0.02625 0.00049 -0.00009 0.00337 0.00328 -0.02297 D124 -3.13275 -0.00014 0.00093 -0.00218 -0.00125 -3.13400 Item Value Threshold Converged? Maximum Force 0.001612 0.000002 NO RMS Force 0.000376 0.000001 NO Maximum Displacement 0.104352 0.000006 NO RMS Displacement 0.021431 0.000004 NO Predicted change in Energy=-9.831462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899534 8.111557 6.690588 2 9 0 -1.762051 10.997450 3.031301 3 9 0 2.293478 9.263450 -0.099969 4 8 0 1.171910 8.319417 4.442688 5 7 0 1.094083 11.249479 5.007061 6 7 0 2.344326 11.021473 5.456429 7 7 0 2.266139 12.927457 4.240649 8 7 0 -0.480610 7.321058 6.505549 9 7 0 3.574633 4.036075 12.040780 10 6 0 3.003720 12.054920 4.971914 11 6 0 1.071607 12.381614 4.278969 12 6 0 0.034808 10.302078 5.224801 13 6 0 0.052737 9.129820 4.216479 14 6 0 -1.259421 8.297051 4.378502 15 6 0 -1.238463 7.062226 3.478284 16 6 0 -1.423976 7.883090 5.809284 17 6 0 -2.167828 7.399452 8.066846 18 6 0 -0.877093 7.040744 7.793057 19 6 0 2.824324 4.548537 11.321685 20 6 0 0.069524 6.404728 8.714963 21 6 0 -0.210695 6.282933 10.079128 22 6 0 0.686417 5.675153 10.935326 23 6 0 1.894485 5.176772 10.439461 24 6 0 2.186834 5.297774 9.079310 25 6 0 1.280969 5.905479 8.229956 26 6 0 0.161125 9.638910 2.791837 27 6 0 1.202564 9.218085 1.971600 28 6 0 1.284426 9.684943 0.672700 29 6 0 0.361844 10.567891 0.142035 30 6 0 -0.676914 11.000801 0.953473 31 6 0 -0.755379 10.530972 2.248874 32 1 0 4.055923 12.189137 5.160238 33 1 0 0.169686 12.759885 3.825434 34 1 0 1.053803 7.914657 5.314814 35 1 0 -2.097677 8.939259 4.102901 36 1 0 -2.723492 7.269716 8.979502 37 1 0 -1.132830 6.678834 10.482547 38 1 0 0.464469 5.587111 11.989474 39 1 0 3.121939 4.913168 8.697152 40 1 0 1.500274 5.993189 7.176013 41 1 0 1.944004 8.536992 2.359041 42 1 0 0.465687 10.910407 -0.877255 43 1 0 -1.420992 11.699458 0.598440 44 1 0 -0.913332 10.832698 5.168311 45 1 0 0.154663 9.901133 6.229662 46 1 0 -0.376783 6.445092 3.724815 47 1 0 -2.145624 6.474272 3.613380 48 1 0 -1.167070 7.356613 2.431934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.797148 0.000000 3 F 8.625885 5.409151 0.000000 4 O 4.655418 4.215685 4.773347 0.000000 5 N 5.350682 3.482046 5.609332 2.984935 0.000000 6 N 6.122812 4.769083 5.828103 3.115018 1.347972 7 N 7.475243 4.627500 5.680374 4.740484 2.185569 8 N 2.551533 5.218080 7.423026 2.825410 4.489724 9 N 9.335360 12.574246 13.280233 9.047160 10.375912 10 C 7.304269 5.253265 5.832730 4.193994 2.072844 11 C 6.310250 3.391489 5.512804 4.066732 1.346236 12 C 3.944271 2.919535 5.876522 2.415708 1.437722 13 C 3.984216 2.861144 4.865233 1.400168 2.490457 14 C 2.840796 3.059370 5.797734 2.432281 3.827650 15 C 3.765521 3.994987 5.488522 2.884528 5.031006 16 C 1.733830 4.186970 7.116468 2.965904 4.279808 17 C 1.713643 6.202174 9.490764 5.013453 5.901276 18 C 2.540147 6.254038 8.791632 4.130180 5.418557 19 C 8.179530 11.460968 12.367957 8.016895 9.368610 20 C 3.978274 7.533377 9.530020 4.809742 6.186265 21 C 4.696373 8.620049 10.898090 6.150473 7.217680 22 C 6.067364 9.838468 11.714787 7.027246 8.147615 23 C 6.756451 10.106007 11.311043 6.808790 8.187148 24 C 6.284465 9.201001 9.999856 5.626603 7.293841 25 C 4.971221 7.887595 9.038185 4.492481 6.243422 26 C 5.186589 2.366766 3.612539 2.342660 2.893365 27 C 6.349839 3.616358 2.341698 2.629605 3.654087 28 C 7.496402 4.070220 1.338977 4.011250 4.612015 29 C 7.717105 3.611552 2.343361 4.920107 4.966811 30 C 6.797225 2.344121 3.598799 4.773111 4.430558 31 C 5.493614 1.357638 4.052061 3.663091 3.397699 32 H 8.206523 6.308828 6.271813 4.879257 3.111096 33 H 6.263878 2.732843 5.669598 4.593823 2.128868 34 H 4.190513 4.758895 5.716284 0.968702 3.349235 35 H 2.832699 2.344594 6.086991 3.345125 4.042518 36 H 2.445162 7.085300 10.563226 6.071137 6.796520 37 H 4.421865 8.635244 11.419696 6.669576 7.472007 38 H 6.765171 10.699440 12.767747 8.057292 9.011821 39 H 7.107330 9.642288 9.848890 5.788403 7.607747 40 H 4.907284 7.270766 8.016463 3.604195 5.700696 41 H 6.511770 4.498959 2.587780 2.232723 3.884837 42 H 8.742455 4.499689 2.580205 5.959343 5.927480 43 H 7.223115 2.554985 4.496576 5.738123 5.095490 44 H 3.696882 2.305272 6.364035 3.345347 2.056556 45 H 3.569756 3.886543 6.711586 2.594204 2.048243 46 H 4.235232 4.808731 5.449991 2.535130 5.185531 47 H 3.566271 4.576580 6.424492 3.885658 5.936383 48 H 4.659131 3.737505 4.692755 3.231246 5.186376 6 7 8 9 10 6 N 0.000000 7 N 2.262081 0.000000 8 N 4.772210 6.641243 0.000000 9 N 9.677971 11.900037 7.607555 0.000000 10 C 1.318168 1.356502 6.074705 10.704984 0.000000 11 C 2.203681 1.313895 5.742496 11.668713 2.078452 12 C 2.430032 3.583295 3.285187 9.912151 3.456999 13 C 3.219815 4.395655 2.965792 9.978460 4.223173 14 C 4.644502 5.821446 2.466463 10.011718 5.713851 15 C 5.694301 6.874908 3.131401 10.278124 6.719675 16 C 4.916711 6.443849 1.300233 8.866632 6.140833 17 C 6.347665 8.053489 2.300109 7.751150 7.615569 18 C 5.628816 7.559953 1.376027 6.847558 6.939849 19 C 8.748173 10.984486 6.465649 1.158741 9.833491 20 C 6.091560 8.209177 2.454346 5.381205 7.385430 21 C 7.095861 9.185437 3.731088 4.819249 8.350565 22 C 7.832631 9.995506 4.867635 3.500057 9.035131 23 C 7.693731 9.931592 5.070966 2.586177 8.856262 24 C 6.775751 9.034988 4.222935 3.505449 7.949656 25 C 5.915790 8.135927 2.842640 4.824723 7.169263 26 C 3.711859 4.164694 4.424469 11.339610 4.320901 27 C 4.086546 4.476518 5.195044 11.570148 4.504851 28 C 5.078755 4.920153 6.536470 12.899147 5.201538 29 C 5.690233 5.098286 7.193467 13.948719 5.702499 30 C 5.422631 4.814466 6.663678 13.766315 5.550325 31 C 4.487446 4.340493 5.338383 12.522545 4.885509 32 H 2.093020 2.143383 6.788829 10.679228 1.077317 33 H 3.226652 2.143735 6.098094 12.457546 3.137379 34 H 3.367166 5.267993 2.030920 8.163124 4.589285 35 H 5.089110 5.913340 3.317560 10.919077 6.040429 36 H 7.222915 8.908601 3.339700 7.713251 8.471121 37 H 7.497399 9.463592 4.080975 5.618939 8.739589 38 H 8.703265 10.824554 5.828651 3.475841 9.875550 39 H 6.958330 9.209867 4.855864 3.486269 8.055805 40 H 5.380802 7.568816 2.477228 5.639080 6.622913 41 H 3.990828 4.787525 4.954874 10.800614 4.508428 42 H 6.607357 5.788182 8.263456 14.959867 6.477986 43 H 6.183635 5.326218 7.412736 14.649603 6.231509 44 H 3.275818 3.918878 3.782470 10.656770 4.108003 45 H 2.578308 4.192032 2.671418 8.936677 3.786535 46 H 5.598766 7.019413 2.917290 9.516950 6.667325 47 H 6.650828 7.842239 3.442958 10.473166 7.713947 48 H 5.908356 6.789158 4.131202 11.217827 6.776509 11 12 13 14 15 11 C 0.000000 12 C 2.508788 0.000000 13 C 3.408250 1.546359 0.000000 14 C 4.703962 2.532072 1.562535 0.000000 15 C 5.854349 3.894635 2.546973 1.528275 0.000000 16 C 5.367170 2.884644 2.504405 1.498525 2.478265 17 C 7.047261 4.621046 4.769739 3.903174 4.693863 18 C 6.683647 4.250153 4.245083 3.658369 4.329933 19 C 10.678434 8.834966 8.896842 8.884600 9.183889 20 C 7.510351 5.231804 5.259540 4.914455 5.437457 21 C 8.513522 6.307003 6.522639 6.136256 6.725678 22 C 9.456853 7.378558 7.581502 7.324792 7.825383 23 C 9.515174 7.544524 7.598955 7.511224 7.863097 24 C 8.629473 6.673194 6.548746 6.555146 6.798342 25 C 7.589101 5.469365 5.292724 5.196816 5.501272 26 C 3.250071 2.524889 1.516749 2.517150 3.011537 27 C 3.917782 3.622432 2.523762 3.564106 3.588375 28 C 4.508048 4.760675 3.792570 4.704293 4.595096 29 C 4.572481 5.100208 4.331823 5.072758 5.097178 30 C 4.002861 4.386229 3.831471 4.402318 4.711940 31 C 3.299097 3.087545 2.547106 3.127264 3.711740 32 H 3.117664 4.442356 5.125974 6.634180 7.559412 33 H 1.078075 2.831472 3.652940 4.718593 5.879346 34 H 4.585520 2.597352 1.919660 2.524661 3.058425 35 H 4.682432 2.768290 2.161827 1.091357 2.156768 36 H 7.913867 5.558886 5.818404 4.936408 5.701909 37 H 8.710087 6.491161 6.832021 6.316171 7.015544 38 H 10.294939 8.256895 8.552179 8.260900 8.804334 39 H 8.916383 7.115332 6.875797 7.021234 7.132191 40 H 7.027702 4.951903 4.548918 4.555191 4.724058 41 H 4.385010 3.869514 2.716322 3.794433 3.681811 42 H 5.396131 6.147423 5.411760 6.117893 6.056677 43 H 4.497186 5.047300 4.676016 5.088354 5.461752 44 H 2.670215 1.087988 2.176940 2.678262 4.144679 45 H 3.286148 1.088516 2.158291 2.828340 4.191691 46 H 6.135732 4.158811 2.762966 2.153162 1.088175 47 H 6.759458 4.690742 3.499779 2.166400 1.089441 48 H 5.802917 4.233247 2.795853 2.163811 1.089315 16 17 18 19 20 16 C 0.000000 17 C 2.425657 0.000000 18 C 2.223507 1.367345 0.000000 19 C 7.717115 6.606306 5.688831 0.000000 20 C 3.585954 2.532840 1.466462 4.222484 0.000000 21 C 4.718487 3.020971 2.498897 3.709908 1.397964 22 C 5.966997 4.398647 3.766066 2.447281 2.417198 23 C 6.306733 5.203076 4.261395 1.427445 2.795041 24 C 5.514969 4.940164 3.752338 2.448671 2.416837 25 C 4.133682 3.762016 2.477284 3.712415 1.397169 26 C 3.834115 6.185865 5.730669 10.284106 6.749203 27 C 4.838258 7.198541 6.554017 10.576336 7.394032 28 C 6.080017 8.474369 7.897052 11.922870 8.770051 29 C 6.520354 8.901735 8.515507 12.933716 9.534803 30 C 5.818687 8.111265 7.905823 12.703944 9.051065 31 C 4.487184 6.756495 6.552440 11.442015 7.714704 32 H 6.999471 8.374040 7.600811 9.892373 7.873172 33 H 5.500777 7.224112 7.038917 11.430972 8.019074 34 H 2.526833 4.268258 3.260946 7.109712 3.848338 35 H 2.116863 4.253091 4.325671 9.778311 5.691372 36 H 3.480697 1.076352 2.206642 6.608244 2.935834 37 H 4.834707 2.725092 2.725755 4.571803 2.155259 38 H 6.858024 5.059702 4.639262 2.663361 3.398073 39 H 6.150249 5.878821 4.619115 2.666402 3.397398 40 H 3.740443 4.028168 2.670204 4.585491 2.141210 41 H 4.865701 7.126022 6.302846 9.849452 6.961175 42 H 7.579266 9.962889 9.589142 13.958893 10.605127 43 H 6.458914 8.650139 8.588478 13.570054 9.804782 44 H 3.061338 4.665024 4.611889 9.556399 5.757748 45 H 2.596404 3.876548 3.419145 7.855321 4.290550 46 H 2.740340 4.792899 4.141944 8.459104 5.010229 47 H 2.706943 4.548605 4.404515 9.371595 5.562181 48 H 3.427779 5.723250 5.378243 10.141212 6.473924 21 22 23 24 25 21 C 0.000000 22 C 1.381043 0.000000 23 C 2.405247 1.397746 0.000000 24 C 2.778186 2.416290 1.396466 0.000000 25 C 2.405612 2.779491 2.406102 1.382498 0.000000 26 C 8.031528 9.072140 9.022270 7.904510 6.690717 27 C 8.737530 9.652314 9.408275 8.176624 7.081421 28 C 10.113849 11.034379 10.774293 9.525371 8.449643 29 C 10.836719 11.854930 11.723913 10.534686 9.380690 30 C 10.283639 11.395551 11.424332 10.332222 9.096308 31 C 8.924987 10.055456 10.137798 9.093836 7.830405 32 H 8.791062 9.334731 9.039650 8.145153 7.523822 33 H 9.011343 10.050423 10.209010 9.346401 8.222995 34 H 5.192318 6.061395 5.870670 4.722634 3.547739 35 H 6.806765 8.067688 8.381268 7.508801 6.136094 36 H 2.914972 4.242093 5.276135 5.292430 4.296355 37 H 1.081581 2.126510 3.379746 3.859607 3.390969 38 H 2.142297 1.080852 2.148456 3.394010 3.860312 39 H 3.859089 3.394380 2.147504 1.080921 2.142924 40 H 3.382225 3.859527 3.387039 2.139511 1.080085 41 H 8.326058 9.128214 8.751383 7.464149 6.467775 42 H 11.912738 12.922603 12.766522 11.558425 10.423784 43 H 10.985764 12.148442 12.263095 11.221548 9.955442 44 H 6.731285 7.900502 8.225470 7.452673 6.202106 45 H 5.295588 6.347042 6.562696 5.782831 4.608145 46 H 6.358551 7.329029 7.200956 6.046411 4.830695 47 H 6.751774 7.891130 8.037497 7.073240 5.777355 48 H 7.781196 8.863994 8.845637 7.724966 6.458772 26 27 28 29 30 26 C 0.000000 27 C 1.390854 0.000000 28 C 2.398888 1.382678 0.000000 29 C 2.815092 2.424065 1.382881 0.000000 30 C 2.436522 2.783360 2.378480 1.387393 0.000000 31 C 1.389447 2.373624 2.713096 2.385020 1.380203 32 H 5.223259 5.209245 5.838680 6.438713 6.442730 33 H 3.287686 4.128908 4.542867 4.290593 3.472646 34 H 3.183604 3.591397 4.973562 5.854579 5.616134 35 H 2.703811 3.938500 4.874520 4.938639 4.023360 36 H 7.226431 8.265637 9.534133 9.924620 9.084417 37 H 8.341666 9.183577 10.541011 11.148319 10.473324 38 H 10.055129 10.681131 12.063744 12.852257 12.345206 39 H 8.122303 8.212757 9.515152 10.619983 10.557231 40 H 5.857098 6.129804 7.481224 8.467630 8.278667 41 H 2.140138 1.078765 2.143964 3.397484 3.862019 42 H 3.895086 3.394541 2.138798 1.080302 2.159924 43 H 3.399991 3.863395 3.373880 2.160383 1.080658 44 H 2.868313 4.159681 5.134004 5.192268 4.224809 45 H 3.447817 4.437988 5.674762 6.127535 5.453344 46 H 3.370499 3.641097 4.750963 5.511746 5.340870 47 H 4.001370 4.629720 5.542675 5.924133 5.451759 48 H 2.665054 3.048303 3.811281 4.230074 3.963106 31 32 33 34 35 31 C 0.000000 32 H 5.862951 0.000000 33 H 2.882593 4.148530 0.000000 34 H 4.417945 5.225687 5.145499 0.000000 35 H 2.787962 7.038926 4.451416 3.528509 0.000000 36 H 7.733732 9.205865 8.067022 5.302249 5.192326 37 H 9.098067 9.252760 9.110043 5.745789 6.836690 38 H 10.991319 10.154986 10.871391 7.093368 8.944245 39 H 9.390081 8.143821 9.696412 4.972558 8.034983 40 H 7.067966 6.998890 7.667139 2.712091 5.573921 41 H 3.357791 5.064097 4.809505 3.149023 4.420187 42 H 3.377522 7.139767 5.061963 6.903775 5.937863 43 H 2.128927 7.144676 3.750767 6.534027 4.511968 44 H 2.939235 5.151067 2.586560 3.522223 2.474446 45 H 4.131773 4.647414 3.735371 2.364633 3.243663 46 H 4.360751 7.396173 6.339192 2.595052 3.053735 47 H 4.500163 8.573893 6.701832 3.899476 2.513582 48 H 3.206175 7.620800 5.737953 3.681669 2.482525 36 37 38 39 40 36 H 0.000000 37 H 2.266824 0.000000 38 H 4.696188 2.452356 0.000000 39 H 6.308891 4.940473 4.284359 0.000000 40 H 4.766791 4.282116 4.940365 2.471863 0.000000 41 H 8.198903 8.883187 10.180179 7.395355 5.465440 42 H 10.980945 12.227288 13.924446 11.605680 9.492340 43 H 9.568768 11.089873 13.064127 11.501352 9.184757 44 H 5.522382 6.748621 8.714516 7.986049 5.768641 45 H 4.771767 5.488888 7.202930 6.306587 4.240080 46 H 5.813672 6.803910 8.351552 6.269927 3.954532 47 H 5.455449 6.946442 8.818083 7.485252 5.120191 48 H 6.730575 8.079166 9.855943 7.976150 5.610698 41 42 43 44 45 41 H 0.000000 42 H 4.276930 0.000000 43 H 4.942075 2.521871 0.000000 44 H 4.618076 6.201338 4.678965 0.000000 45 H 4.477089 7.184959 6.117787 1.770563 0.000000 46 H 3.409902 6.467444 6.202657 4.650016 4.301269 47 H 4.749024 6.831108 6.075979 4.788761 4.886679 48 H 3.328271 5.123093 4.720856 4.431175 4.758603 46 47 48 46 H 0.000000 47 H 1.772587 0.000000 48 H 1.768322 1.769720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399487 0.0706860 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.1705564569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3135.1307100979 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.015408 0.000069 -0.003664 Rot= 1.000000 -0.000131 0.000214 -0.000300 Ang= -0.04 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53865002 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000095161 0.000044443 0.000104641 2 9 -0.000351742 0.000022656 0.000055125 3 9 0.000315551 -0.000089655 -0.000189651 4 8 0.000574228 0.000220324 -0.000426099 5 7 0.000091643 -0.000147937 -0.000814973 6 7 0.000044681 -0.000071882 0.000138022 7 7 0.000209552 -0.000011584 -0.000209452 8 7 -0.000129819 0.000179593 -0.000044950 9 7 -0.000065524 0.000134453 -0.000173128 10 6 0.000177598 0.000131138 0.000139751 11 6 -0.000557310 0.000598004 0.000494663 12 6 -0.000400297 0.000231822 0.000793771 13 6 -0.000354242 -0.000387161 0.000059161 14 6 -0.000341331 0.000848998 -0.000175452 15 6 -0.000305026 -0.000249332 -0.000324850 16 6 0.000193629 -0.000408055 0.000187955 17 6 -0.000298268 -0.000196280 0.000114525 18 6 -0.000095878 0.000169737 0.000160840 19 6 0.000272462 -0.000370147 0.000526691 20 6 0.000004349 -0.000089645 0.000045196 21 6 -0.000234080 0.000254015 0.000182521 22 6 -0.000200272 0.000041992 0.000281893 23 6 -0.000069111 0.000148159 -0.000280884 24 6 0.000258073 -0.000051841 -0.000260776 25 6 0.000074749 -0.000201991 -0.000267355 26 6 0.000107308 -0.000076370 -0.000008871 27 6 0.000079075 -0.000326451 0.000281664 28 6 -0.000272440 0.000170307 0.000002734 29 6 0.000172554 0.000022076 -0.000287602 30 6 -0.000334235 0.000239542 -0.000101263 31 6 0.000407025 0.000327046 -0.000202430 32 1 -0.000278103 -0.000078000 -0.000037307 33 1 0.000223166 -0.000381114 -0.000125102 34 1 -0.000072148 -0.000134618 0.000206946 35 1 0.000496251 -0.000287610 0.000202660 36 1 0.000265179 -0.000076021 -0.000234890 37 1 0.000207027 -0.000031453 -0.000221134 38 1 0.000061765 0.000020904 -0.000347145 39 1 -0.000333639 0.000125744 0.000110336 40 1 0.000014113 -0.000033792 0.000317424 41 1 -0.000310245 0.000242619 -0.000177112 42 1 -0.000055738 -0.000198530 0.000434751 43 1 0.000282356 -0.000310798 0.000231325 44 1 0.000471607 -0.000037246 0.000123078 45 1 -0.000042507 0.000110246 -0.000467629 46 1 -0.000234192 0.000038237 -0.000197359 47 1 0.000432157 0.000128419 -0.000086499 48 1 -0.000004789 -0.000202963 0.000466236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848998 RMS 0.000270026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600957 RMS 0.000170647 Search for a local minimum. Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -9.02D-05 DEPred=-9.83D-05 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 1.0091D+00 2.1031D-01 Trust test= 9.17D-01 RLast= 7.01D-02 DXMaxT set to 6.00D-01 ITU= 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00172 0.00322 0.00399 0.00756 0.00907 Eigenvalues --- 0.00985 0.01140 0.01220 0.01417 0.01525 Eigenvalues --- 0.01643 0.01734 0.01795 0.01807 0.02051 Eigenvalues --- 0.02072 0.02118 0.02149 0.02154 0.02176 Eigenvalues --- 0.02177 0.02183 0.02198 0.02214 0.02216 Eigenvalues --- 0.02221 0.02263 0.02272 0.02319 0.02328 Eigenvalues --- 0.02354 0.02381 0.02474 0.02531 0.02616 Eigenvalues --- 0.03010 0.03297 0.04344 0.04918 0.05166 Eigenvalues --- 0.05386 0.05591 0.05628 0.05742 0.05858 Eigenvalues --- 0.07287 0.07728 0.08629 0.09586 0.12951 Eigenvalues --- 0.15728 0.15966 0.15992 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16022 0.16130 0.16230 0.17357 Eigenvalues --- 0.18461 0.19319 0.19966 0.22005 0.22404 Eigenvalues --- 0.22968 0.23058 0.23351 0.23518 0.23760 Eigenvalues --- 0.23950 0.24104 0.24620 0.24876 0.24992 Eigenvalues --- 0.24997 0.25031 0.25074 0.25304 0.25779 Eigenvalues --- 0.26373 0.27045 0.27584 0.29690 0.30276 Eigenvalues --- 0.31913 0.32554 0.33214 0.34877 0.35875 Eigenvalues --- 0.38166 0.39234 0.41768 0.42375 0.42456 Eigenvalues --- 0.43249 0.43270 0.44222 0.45745 0.45893 Eigenvalues --- 0.46101 0.46609 0.46667 0.47231 0.47321 Eigenvalues --- 0.47720 0.47845 0.48511 0.49134 0.49724 Eigenvalues --- 0.49927 0.50567 0.50641 0.51575 0.52483 Eigenvalues --- 0.52869 0.54522 0.54841 0.58105 0.59563 Eigenvalues --- 0.60899 0.61998 0.62335 0.63075 0.63728 Eigenvalues --- 0.64974 0.66283 0.67766 0.68909 0.75068 Eigenvalues --- 0.78809 1.23515 1.38481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-8.87803242D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06750 0.23345 0.21979 -0.51419 -0.13382 RFO-DIIS coefs: 0.12727 Iteration 1 RMS(Cart)= 0.02256929 RMS(Int)= 0.00011801 Iteration 2 RMS(Cart)= 0.00022153 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 0.00017 -0.00024 0.00059 0.00036 3.27682 R2 3.23832 -0.00016 0.00040 -0.00063 -0.00023 3.23809 R3 2.56556 0.00030 -0.00009 0.00059 0.00051 2.56607 R4 2.53030 0.00038 -0.00011 0.00081 0.00070 2.53100 R5 2.64593 0.00032 -0.00048 0.00119 0.00071 2.64664 R6 1.83058 0.00025 0.00102 -0.00125 -0.00023 1.83035 R7 2.54730 0.00001 -0.00015 0.00024 0.00007 2.54737 R8 2.54402 -0.00000 -0.00015 0.00008 -0.00008 2.54394 R9 2.71690 0.00003 -0.00021 0.00045 0.00024 2.71714 R10 2.49098 0.00004 0.00011 -0.00001 0.00010 2.49107 R11 2.56342 0.00007 0.00001 0.00016 0.00018 2.56359 R12 2.48290 0.00015 -0.00018 0.00043 0.00026 2.48316 R13 2.45708 -0.00009 -0.00018 0.00013 -0.00005 2.45703 R14 2.60031 0.00012 -0.00082 0.00063 -0.00019 2.60012 R15 2.18970 -0.00021 0.00026 -0.00023 0.00003 2.18973 R16 2.03583 -0.00029 0.00193 -0.00162 0.00031 2.03615 R17 2.03727 -0.00027 0.00199 -0.00169 0.00030 2.03756 R18 2.92219 0.00027 -0.00082 0.00220 0.00138 2.92358 R19 2.05600 -0.00044 0.00166 -0.00166 0.00000 2.05600 R20 2.05700 -0.00048 0.00164 -0.00181 -0.00017 2.05683 R21 2.95276 0.00015 -0.00196 0.00187 -0.00009 2.95268 R22 2.86624 -0.00003 0.00113 -0.00005 0.00108 2.86732 R23 2.88802 0.00031 0.00008 0.00140 0.00148 2.88950 R24 2.83180 0.00031 -0.00072 0.00174 0.00102 2.83282 R25 2.06237 -0.00060 0.00182 -0.00185 -0.00002 2.06234 R26 2.05635 -0.00025 0.00225 -0.00173 0.00053 2.05688 R27 2.05875 -0.00044 0.00220 -0.00198 0.00022 2.05896 R28 2.05851 -0.00050 0.00180 -0.00180 0.00000 2.05851 R29 2.58391 -0.00015 0.00023 -0.00049 -0.00026 2.58364 R30 2.03401 -0.00033 0.00222 -0.00175 0.00048 2.03449 R31 2.77121 -0.00003 0.00022 -0.00006 0.00016 2.77138 R32 2.69748 0.00046 -0.00085 0.00181 0.00096 2.69844 R33 2.64177 -0.00015 0.00007 -0.00049 -0.00042 2.64135 R34 2.64027 0.00010 -0.00037 0.00056 0.00018 2.64045 R35 2.60979 -0.00008 0.00024 -0.00024 0.00000 2.60980 R36 2.04389 -0.00027 0.00177 -0.00147 0.00030 2.04420 R37 2.64136 0.00014 -0.00024 0.00045 0.00021 2.64156 R38 2.04251 -0.00035 0.00182 -0.00164 0.00018 2.04269 R39 2.63894 0.00010 -0.00032 0.00043 0.00011 2.63905 R40 2.61254 -0.00008 0.00053 -0.00036 0.00018 2.61272 R41 2.04264 -0.00037 0.00180 -0.00166 0.00014 2.04278 R42 2.04107 -0.00031 0.00197 -0.00166 0.00030 2.04137 R43 2.62833 -0.00011 0.00020 -0.00016 0.00004 2.62838 R44 2.62567 0.00012 0.00022 0.00007 0.00029 2.62596 R45 2.61288 0.00002 -0.00010 0.00007 -0.00003 2.61285 R46 2.03857 -0.00043 0.00210 -0.00195 0.00014 2.03871 R47 2.61327 -0.00018 -0.00002 -0.00036 -0.00038 2.61289 R48 2.62179 0.00007 0.00003 0.00010 0.00014 2.62193 R49 2.04147 -0.00048 0.00223 -0.00206 0.00017 2.04164 R50 2.60821 -0.00015 0.00034 -0.00043 -0.00010 2.60811 R51 2.04215 -0.00047 0.00193 -0.00182 0.00011 2.04226 A1 1.56088 -0.00001 -0.00021 0.00015 -0.00006 1.56082 A2 1.86485 -0.00004 0.00058 -0.00044 0.00014 1.86500 A3 1.91562 0.00010 -0.00001 0.00030 0.00027 1.91589 A4 2.11930 0.00007 0.00046 -0.00032 0.00017 2.11947 A5 2.24435 -0.00016 -0.00143 0.00084 -0.00055 2.24380 A6 1.78117 -0.00008 0.00024 -0.00018 0.00000 1.78117 A7 1.78380 -0.00007 0.00031 -0.00007 0.00024 1.78404 A8 1.96064 -0.00010 0.00012 -0.00022 -0.00010 1.96054 A9 2.01578 0.00008 -0.00043 0.00025 -0.00020 2.01558 A10 2.11998 -0.00008 0.00051 -0.00053 -0.00002 2.11996 A11 2.14738 0.00000 0.00003 0.00021 0.00024 2.14761 A12 1.92833 -0.00003 -0.00010 -0.00014 -0.00030 1.92803 A13 2.13716 -0.00012 -0.00020 -0.00035 -0.00058 2.13658 A14 2.21751 0.00016 0.00022 0.00074 0.00093 2.21843 A15 1.97387 -0.00014 0.00029 0.00100 0.00130 1.97516 A16 1.88896 -0.00021 0.00175 -0.00288 -0.00113 1.88783 A17 1.87696 0.00020 -0.00106 0.00076 -0.00030 1.87666 A18 1.92407 0.00020 -0.00184 0.00233 0.00049 1.92456 A19 1.89805 -0.00002 0.00094 -0.00101 -0.00007 1.89798 A20 1.90025 -0.00003 -0.00009 -0.00027 -0.00036 1.89990 A21 1.92057 0.00002 0.00005 0.00053 0.00057 1.92114 A22 1.92411 0.00026 -0.00315 0.00463 0.00149 1.92560 A23 1.86387 -0.00021 0.00202 -0.00328 -0.00126 1.86261 A24 1.90358 0.00004 -0.00237 0.00203 -0.00034 1.90324 A25 1.93783 -0.00004 0.00163 -0.00123 0.00041 1.93824 A26 1.91377 -0.00007 0.00188 -0.00274 -0.00085 1.91292 A27 1.93695 -0.00005 -0.00021 0.00121 0.00100 1.93795 A28 1.91606 0.00055 -0.00302 0.00705 0.00403 1.92009 A29 1.88095 -0.00020 0.00207 -0.00347 -0.00139 1.87956 A30 1.91848 -0.00032 0.00004 -0.00055 -0.00051 1.91796 A31 1.91478 0.00011 0.00117 -0.00188 -0.00071 1.91407 A32 1.89581 -0.00009 -0.00002 -0.00250 -0.00251 1.89330 A33 1.91308 0.00021 -0.00219 0.00218 -0.00001 1.91307 A34 1.93007 0.00011 -0.00045 0.00118 0.00073 1.93080 A35 1.92661 0.00004 -0.00051 0.00037 -0.00014 1.92646 A36 1.90202 -0.00016 0.00100 -0.00130 -0.00030 1.90173 A37 1.89546 -0.00014 0.00113 -0.00159 -0.00046 1.89499 A38 1.89604 -0.00007 0.00112 -0.00096 0.00016 1.89620 A39 1.98475 0.00000 0.00018 -0.00025 -0.00008 1.98467 A40 2.14406 -0.00041 -0.00156 -0.00159 -0.00315 2.14090 A41 2.15438 0.00040 0.00135 0.00184 0.00318 2.15757 A42 1.92972 0.00003 -0.00016 0.00018 0.00001 1.92973 A43 2.10672 0.00013 0.00043 0.00067 0.00110 2.10782 A44 2.24655 -0.00016 -0.00022 -0.00092 -0.00114 2.24541 A45 1.98876 0.00008 0.00007 0.00015 0.00021 1.98898 A46 2.08355 0.00033 -0.00087 0.00219 0.00132 2.08487 A47 2.21086 -0.00041 0.00081 -0.00235 -0.00154 2.20931 A48 2.11982 -0.00048 0.00079 -0.00273 -0.00194 2.11788 A49 2.09030 0.00041 -0.00108 0.00263 0.00154 2.09184 A50 2.07306 0.00008 0.00029 0.00010 0.00040 2.07346 A51 2.10960 -0.00000 -0.00013 -0.00001 -0.00014 2.10946 A52 2.09784 -0.00014 -0.00006 -0.00094 -0.00099 2.09684 A53 2.07565 0.00014 0.00017 0.00095 0.00112 2.07677 A54 2.09257 0.00001 -0.00022 0.00024 0.00002 2.09259 A55 2.10262 -0.00001 0.00002 -0.00017 -0.00015 2.10247 A56 2.08798 -0.00000 0.00020 -0.00007 0.00013 2.08811 A57 2.09517 -0.00004 -0.00030 0.00008 -0.00022 2.09495 A58 2.09871 0.00009 -0.00014 0.00033 0.00019 2.09891 A59 2.08930 -0.00005 0.00043 -0.00040 0.00003 2.08933 A60 2.09359 0.00001 -0.00019 0.00015 -0.00004 2.09354 A61 2.08821 0.00002 0.00004 0.00005 0.00009 2.08830 A62 2.10139 -0.00002 0.00015 -0.00020 -0.00005 2.10134 A63 2.10824 -0.00004 -0.00017 -0.00009 -0.00026 2.10798 A64 2.07804 0.00010 -0.00005 0.00069 0.00065 2.07869 A65 2.09688 -0.00005 0.00021 -0.00060 -0.00039 2.09649 A66 2.10119 -0.00034 0.00067 -0.00120 -0.00052 2.10067 A67 2.13578 0.00035 -0.00004 0.00105 0.00101 2.13679 A68 2.04621 -0.00001 -0.00064 0.00015 -0.00049 2.04572 A69 2.08998 0.00009 -0.00031 0.00053 0.00021 2.09020 A70 2.08732 -0.00003 0.00075 -0.00034 0.00041 2.08773 A71 2.10584 -0.00006 -0.00043 -0.00019 -0.00062 2.10522 A72 2.07193 0.00003 -0.00049 0.00038 -0.00011 2.07182 A73 2.07408 0.00007 -0.00054 0.00050 -0.00004 2.07404 A74 2.13717 -0.00010 0.00103 -0.00088 0.00015 2.13731 A75 2.06495 0.00006 -0.00059 0.00050 -0.00009 2.06486 A76 2.09483 -0.00005 0.00087 -0.00057 0.00030 2.09513 A77 2.12336 -0.00001 -0.00027 0.00008 -0.00019 2.12317 A78 2.07748 0.00004 -0.00034 0.00026 -0.00007 2.07740 A79 2.12363 0.00007 0.00022 0.00044 0.00066 2.12429 A80 2.08206 -0.00011 0.00012 -0.00070 -0.00058 2.08148 A81 2.07657 0.00015 -0.00010 0.00045 0.00035 2.07692 A82 2.05567 -0.00007 -0.00082 0.00029 -0.00053 2.05514 A83 2.15055 -0.00008 0.00084 -0.00055 0.00030 2.15084 A84 3.14647 -0.00020 0.00578 -0.01420 -0.00842 3.13805 A85 3.14360 -0.00004 -0.00809 0.00697 -0.00112 3.14248 D1 -0.00003 -0.00004 -0.00481 0.00510 0.00029 0.00026 D2 3.14116 -0.00009 -0.00426 -0.00545 -0.00968 3.13148 D3 0.00374 0.00004 0.00423 -0.00364 0.00059 0.00433 D4 -3.11826 0.00005 0.00195 0.00011 0.00207 -3.11619 D5 1.14542 0.00016 -0.01518 0.00391 -0.01127 1.13414 D6 -0.95493 -0.00007 -0.01024 -0.00192 -0.01217 -0.96710 D7 -3.03287 -0.00000 -0.01198 0.00075 -0.01122 -3.04410 D8 0.00953 -0.00004 0.01504 -0.01481 0.00024 0.00977 D9 3.06381 0.00005 0.00466 -0.00564 -0.00099 3.06282 D10 -0.01328 0.00012 -0.01236 0.01334 0.00098 -0.01230 D11 -3.13515 -0.00016 -0.00221 0.00054 -0.00167 -3.13683 D12 -3.05953 0.00000 -0.00113 0.00341 0.00227 -3.05725 D13 0.10179 -0.00028 0.00902 -0.00940 -0.00038 0.10140 D14 -1.40941 -0.00011 0.00302 -0.00346 -0.00043 -1.40985 D15 2.73678 -0.00012 0.00391 -0.00502 -0.00111 2.73567 D16 0.68647 -0.00008 0.00365 -0.00359 0.00006 0.68653 D17 1.62699 0.00002 -0.00940 0.00754 -0.00186 1.62513 D18 -0.51001 0.00001 -0.00851 0.00598 -0.00254 -0.51254 D19 -2.56032 0.00004 -0.00877 0.00741 -0.00136 -2.56168 D20 -0.00312 -0.00005 -0.01358 0.01219 -0.00139 -0.00451 D21 3.12887 0.00005 -0.00335 0.00381 0.00046 3.12933 D22 -0.00447 0.00012 0.00660 -0.00463 0.00197 -0.00250 D23 -3.13630 0.00002 -0.00382 0.00390 0.00008 -3.13622 D24 0.01040 -0.00014 0.00368 -0.00536 -0.00168 0.00871 D25 3.13114 0.00015 -0.00705 0.00817 0.00111 3.13225 D26 -0.00371 0.00002 0.00399 -0.00508 -0.00109 -0.00480 D27 3.13829 0.00008 0.00342 0.00554 0.00899 -3.13591 D28 0.00675 0.00001 -0.00062 0.00220 0.00158 0.00833 D29 -3.14094 -0.00003 0.00069 -0.00010 0.00059 -3.14035 D30 1.19462 -0.00000 0.01263 0.00701 0.01965 1.21427 D31 -2.97586 0.00035 0.00728 0.01435 0.02163 -2.95423 D32 -0.86513 0.00027 0.00911 0.01150 0.02061 -0.84452 D33 -2.97127 -0.00023 0.01377 0.00568 0.01945 -2.95182 D34 -0.85856 0.00013 0.00842 0.01301 0.02143 -0.83714 D35 1.25217 0.00004 0.01025 0.01016 0.02040 1.27257 D36 -0.88916 -0.00015 0.01314 0.00612 0.01926 -0.86990 D37 1.22354 0.00020 0.00779 0.01345 0.02124 1.24479 D38 -2.94891 0.00012 0.00962 0.01060 0.02022 -2.92869 D39 -0.95315 0.00009 -0.00381 -0.00076 -0.00456 -0.95770 D40 1.17120 0.00002 -0.00593 0.00410 -0.00182 1.16938 D41 -3.05005 0.00011 -0.00642 0.00301 -0.00340 -3.05346 D42 -3.06369 -0.00012 -0.00037 -0.00560 -0.00598 -3.06966 D43 -0.93934 -0.00018 -0.00249 -0.00074 -0.00324 -0.94258 D44 1.12259 -0.00010 -0.00298 -0.00183 -0.00482 1.11777 D45 1.09413 -0.00005 -0.00207 -0.00366 -0.00572 1.08840 D46 -3.06472 -0.00012 -0.00419 0.00120 -0.00299 -3.06770 D47 -1.00278 -0.00003 -0.00468 0.00011 -0.00457 -1.00735 D48 0.05670 0.00015 -0.01383 0.00979 -0.00403 0.05267 D49 -3.08517 0.00015 -0.01333 0.00767 -0.00566 -3.09083 D50 2.15053 0.00002 -0.01160 0.00771 -0.00389 2.14663 D51 -0.99134 0.00002 -0.01110 0.00559 -0.00552 -0.99686 D52 -2.02794 0.00000 -0.01228 0.00766 -0.00462 -2.03256 D53 1.11338 0.00000 -0.01178 0.00554 -0.00624 1.10713 D54 1.02124 0.00020 0.00019 0.00076 0.00095 1.02219 D55 3.11864 0.00020 -0.00026 0.00130 0.00103 3.11967 D56 -1.06586 0.00022 0.00051 0.00111 0.00162 -1.06425 D57 -1.10169 -0.00025 0.00411 -0.00855 -0.00444 -1.10613 D58 0.99571 -0.00024 0.00365 -0.00801 -0.00436 0.99135 D59 3.09439 -0.00023 0.00442 -0.00820 -0.00377 3.09062 D60 3.09791 -0.00001 0.00338 -0.00399 -0.00061 3.09731 D61 -1.08788 -0.00001 0.00292 -0.00345 -0.00052 -1.08840 D62 1.01081 0.00001 0.00369 -0.00363 0.00006 1.01087 D63 2.27792 0.00000 0.02787 -0.00283 0.02503 2.30295 D64 -0.86412 -0.00006 0.02848 -0.01441 0.01407 -0.85005 D65 -1.86991 0.00009 0.02564 0.00295 0.02859 -1.84132 D66 1.27124 0.00003 0.02625 -0.00863 0.01763 1.28887 D67 0.22522 -0.00002 0.02709 -0.00121 0.02588 0.25111 D68 -2.91681 -0.00008 0.02770 -0.01278 0.01492 -2.90189 D69 -0.00664 -0.00004 -0.00300 0.00167 -0.00133 -0.00798 D70 3.14158 0.00001 -0.00441 0.00414 -0.00027 3.14130 D71 3.11335 -0.00005 -0.00048 -0.00244 -0.00292 3.11043 D72 -0.02162 0.00000 -0.00189 0.00003 -0.00186 -0.02348 D73 2.97101 -0.00016 -0.02075 -0.01062 -0.03137 2.93963 D74 -0.17105 -0.00017 -0.01940 -0.01230 -0.03170 -0.20275 D75 -0.17754 -0.00021 -0.01926 -0.01323 -0.03249 -0.21003 D76 2.96360 -0.00022 -0.01791 -0.01490 -0.03282 2.93078 D77 3.13536 -0.00003 0.00289 -0.00292 -0.00003 3.13532 D78 -0.02166 -0.00003 0.00198 -0.00265 -0.00067 -0.02232 D79 -0.00578 -0.00001 0.00155 -0.00126 0.00029 -0.00549 D80 3.12039 -0.00001 0.00064 -0.00098 -0.00034 3.12005 D81 -3.13765 0.00003 -0.00287 0.00255 -0.00031 -3.13797 D82 -0.00426 0.00003 -0.00352 0.00265 -0.00087 -0.00513 D83 0.00349 0.00001 -0.00155 0.00091 -0.00063 0.00286 D84 3.13688 0.00001 -0.00220 0.00102 -0.00119 3.13570 D85 0.00374 0.00001 0.00011 0.00032 0.00043 0.00418 D86 3.13837 0.00001 -0.00068 0.00096 0.00028 3.13865 D87 -3.12262 0.00001 0.00101 0.00006 0.00108 -3.12154 D88 0.01201 0.00001 0.00022 0.00070 0.00092 0.01293 D89 3.14109 0.00001 -0.00331 0.00209 -0.00122 3.13987 D90 0.00064 0.00001 -0.00179 0.00097 -0.00082 -0.00018 D91 0.00640 0.00000 -0.00253 0.00147 -0.00107 0.00533 D92 -3.13405 0.00000 -0.00101 0.00035 -0.00066 -3.13472 D93 3.13985 -0.00001 0.00332 -0.00244 0.00088 3.14073 D94 -0.00026 0.00000 0.00380 -0.00171 0.00209 0.00183 D95 -0.00289 -0.00001 0.00180 -0.00132 0.00048 -0.00241 D96 3.14019 0.00000 0.00228 -0.00059 0.00169 -3.14131 D97 0.00079 0.00000 -0.00012 0.00037 0.00025 0.00104 D98 -3.13251 0.00000 0.00055 0.00026 0.00081 -3.13170 D99 3.14089 -0.00001 -0.00060 -0.00036 -0.00097 3.13992 D100 0.00758 -0.00001 0.00006 -0.00047 -0.00041 0.00717 D101 3.13542 0.00000 0.00081 -0.00072 0.00008 3.13551 D102 -0.01596 0.00001 0.00167 -0.00139 0.00028 -0.01567 D103 -0.00591 0.00001 0.00033 0.00130 0.00163 -0.00428 D104 3.12590 0.00001 0.00119 0.00063 0.00183 3.12772 D105 0.03604 -0.00010 0.00251 -0.00530 -0.00279 0.03324 D106 -3.13647 0.00003 -0.00013 0.00209 0.00196 -3.13451 D107 -3.10582 -0.00010 0.00300 -0.00737 -0.00437 -3.11020 D108 0.00486 0.00003 0.00036 0.00003 0.00038 0.00524 D109 -3.13843 -0.00002 -0.00049 -0.00118 -0.00167 -3.14010 D110 0.00063 -0.00002 -0.00079 -0.00148 -0.00227 -0.00164 D111 0.01305 -0.00003 -0.00137 -0.00051 -0.00188 0.01117 D112 -3.13107 -0.00003 -0.00167 -0.00081 -0.00248 -3.13355 D113 -3.13816 0.00001 0.00025 -0.00003 0.00021 -3.13794 D114 -0.00651 0.00004 0.00172 0.00069 0.00241 -0.00410 D115 0.00597 0.00001 0.00055 0.00027 0.00082 0.00679 D116 3.13762 0.00004 0.00202 0.00099 0.00301 3.14063 D117 -0.00698 0.00002 0.00014 0.00105 0.00119 -0.00579 D118 3.12853 0.00003 -0.00120 0.00235 0.00115 3.12968 D119 -3.13845 -0.00001 -0.00136 0.00032 -0.00105 -3.13950 D120 -0.00294 0.00000 -0.00271 0.00161 -0.00109 -0.00403 D121 3.11269 0.00010 -0.00320 0.00609 0.00290 3.11559 D122 0.00166 -0.00004 -0.00060 -0.00122 -0.00182 -0.00015 D123 -0.02297 0.00008 -0.00189 0.00482 0.00294 -0.02003 D124 -3.13400 -0.00005 0.00071 -0.00249 -0.00178 -3.13577 Item Value Threshold Converged? Maximum Force 0.000601 0.000002 NO RMS Force 0.000171 0.000001 NO Maximum Displacement 0.126747 0.000006 NO RMS Displacement 0.022553 0.000004 NO Predicted change in Energy=-3.994543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902113 8.084244 6.684803 2 9 0 -1.757088 10.997499 3.037236 3 9 0 2.295645 9.268844 -0.101387 4 8 0 1.181747 8.316003 4.438934 5 7 0 1.101031 11.261130 4.995649 6 7 0 2.361854 11.045076 5.420825 7 7 0 2.241689 12.950527 4.207674 8 7 0 -0.472417 7.324068 6.513150 9 7 0 3.566319 4.037443 12.062584 10 6 0 3.001635 12.085569 4.925087 11 6 0 1.053152 12.393509 4.269243 12 6 0 0.055554 10.302542 5.231223 13 6 0 0.064329 9.131515 4.220228 14 6 0 -1.251444 8.305216 4.385588 15 6 0 -1.245057 7.075353 3.477067 16 6 0 -1.415885 7.882909 5.814508 17 6 0 -2.174419 7.365682 8.059683 18 6 0 -0.877002 7.025996 7.794023 19 6 0 2.811615 4.541822 11.342349 20 6 0 0.067423 6.391473 8.719337 21 6 0 -0.211383 6.287547 10.085040 22 6 0 0.681935 5.681428 10.946369 23 6 0 1.884920 5.167224 10.454005 24 6 0 2.175597 5.269955 9.091936 25 6 0 1.273302 5.875833 8.237338 26 6 0 0.168934 9.642371 2.795328 27 6 0 1.208029 9.221464 1.972127 28 6 0 1.287307 9.689283 0.673431 29 6 0 0.363028 10.571283 0.144664 30 6 0 -0.674558 11.003167 0.958271 31 6 0 -0.749083 10.534211 2.254166 32 1 0 4.056107 12.229816 5.093167 33 1 0 0.138740 12.761790 3.832430 34 1 0 1.071755 7.917899 5.315039 35 1 0 -2.086764 8.954809 4.118562 36 1 0 -2.736389 7.217062 8.965871 37 1 0 -1.129384 6.697071 10.484701 38 1 0 0.460951 5.607003 12.001863 39 1 0 3.106054 4.871745 8.712162 40 1 0 1.491270 5.948620 7.181818 41 1 0 1.950034 8.539238 2.356695 42 1 0 0.463181 10.912557 -0.875504 43 1 0 -1.420960 11.700367 0.605082 44 1 0 -0.898127 10.824917 5.194657 45 1 0 0.198567 9.901080 6.232747 46 1 0 -0.385939 6.450496 3.714135 47 1 0 -2.155324 6.492394 3.613840 48 1 0 -1.177730 7.375957 2.432216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806547 0.000000 3 F 8.629736 5.409607 0.000000 4 O 4.666428 4.218049 4.771078 0.000000 5 N 5.382472 3.474727 5.601436 2.998370 0.000000 6 N 6.170374 4.759143 5.801225 3.131231 1.348009 7 N 7.501705 4.601572 5.667955 4.759808 2.185422 8 N 2.551618 5.217898 7.429429 2.832413 4.503221 9 N 9.334759 12.579267 13.302043 9.061583 10.401964 10 C 7.345845 5.233863 5.804981 4.214020 2.072915 11 C 6.328414 3.371073 5.514502 4.083061 1.346195 12 C 3.972598 2.929542 5.875650 2.417099 1.437849 13 C 3.996334 2.863377 4.865592 1.400541 2.492246 14 C 2.839002 3.053214 5.800289 2.433799 3.826714 15 C 3.748769 3.979806 5.491203 2.890290 5.032986 16 C 1.734020 4.186924 7.119977 2.971105 4.291593 17 C 1.713524 6.212024 9.497713 5.027602 5.940655 18 C 2.539947 6.258947 8.799633 4.142364 5.447923 19 C 8.178518 11.468379 12.392338 8.034802 9.399776 20 C 3.977806 7.538607 9.541981 4.823627 6.216732 21 C 4.693587 8.616519 10.905806 6.159054 7.236080 22 C 6.064640 9.836861 11.727170 7.038288 8.168217 23 C 6.755114 10.112606 11.331738 6.825712 8.218505 24 C 6.284715 9.215757 10.026101 5.649475 7.336787 25 C 4.972075 7.902898 9.060466 4.515604 6.288056 26 C 5.194911 2.367373 3.612947 2.342324 2.886278 27 C 6.355773 3.616722 2.341926 2.627867 3.648749 28 C 7.500933 4.070300 1.339350 4.009496 4.602931 29 C 7.721394 3.611581 2.343480 4.919080 4.955057 30 C 6.802595 2.343928 3.599008 4.773022 4.418109 31 C 5.501675 1.357906 4.052178 3.663572 3.386305 32 H 8.254448 6.287981 6.232974 4.899786 3.111324 33 H 6.265961 2.709100 5.685756 4.606597 2.128629 34 H 4.206608 4.761793 5.714947 0.968578 3.358580 35 H 2.829889 2.334638 6.091970 3.345725 4.031183 36 H 2.445964 7.099258 10.571015 6.087086 6.844190 37 H 4.416564 8.622786 11.419724 6.671848 7.478975 38 H 6.761512 10.693068 12.777474 8.065738 9.025846 39 H 7.108333 9.663323 9.882808 5.816043 7.658775 40 H 4.910165 7.295244 8.044624 3.636443 5.757985 41 H 6.517889 4.499882 2.587264 2.230655 3.885046 42 H 8.745445 4.499594 2.580499 5.958329 5.915978 43 H 7.227252 2.553894 4.497173 5.738156 5.082367 44 H 3.707801 2.328533 6.377274 3.345391 2.055849 45 H 3.622081 3.903590 6.702142 2.587832 2.048069 46 H 4.221982 4.797237 5.449053 2.542260 5.195725 47 H 3.538714 4.559280 6.428274 3.891319 5.937515 48 H 4.643238 3.717159 4.697500 3.236933 5.182519 6 7 8 9 10 6 N 0.000000 7 N 2.262060 0.000000 8 N 4.803349 6.658726 0.000000 9 N 9.729882 11.953966 7.609829 0.000000 10 C 1.318219 1.356595 6.104332 10.771957 0.000000 11 C 2.203886 1.314033 5.749931 11.699402 2.078833 12 C 2.430294 3.583109 3.285330 9.911833 3.457210 13 C 3.222076 4.396124 2.968577 9.985792 4.225048 14 C 4.651287 5.814855 2.469020 10.018034 5.715838 15 C 5.704972 6.870870 3.142711 10.299968 6.725580 16 C 4.942226 6.452946 1.300207 8.868395 6.161810 17 C 6.409312 8.095089 2.300067 7.749610 7.674279 18 C 5.681132 7.595275 1.375925 6.848005 6.990987 19 C 8.806761 11.042405 6.468919 1.158756 9.905830 20 C 6.148220 8.252498 2.455284 5.381545 7.445042 21 C 7.142166 9.217174 3.728392 4.821274 8.400337 22 C 7.881781 10.034073 4.866644 3.502613 9.091197 23 C 7.753033 9.986177 5.073396 2.586703 8.926336 24 C 6.845712 9.102284 4.228652 3.503989 8.031038 25 C 5.986549 8.199223 2.849165 4.823910 7.246997 26 C 3.697258 4.151498 4.428098 11.350747 4.304566 27 C 4.068217 4.469009 5.200471 11.586756 4.487772 28 C 5.052779 4.902799 6.541651 12.917043 5.172784 29 C 5.661948 5.069342 7.197221 13.963844 5.666371 30 C 5.397772 4.780725 6.665832 13.777232 5.515580 31 C 4.468405 4.312713 5.340460 12.531391 4.858849 32 H 2.093194 2.143743 6.825705 10.766970 1.077483 33 H 3.226816 2.144487 6.093324 12.473891 3.138047 34 H 3.384492 5.284160 2.042687 8.173748 4.609336 35 H 5.084812 5.891452 3.316547 10.919951 6.028594 36 H 7.294733 8.960710 3.339590 7.708680 8.541383 37 H 7.532379 9.480027 4.074058 5.622540 8.775564 38 H 8.746207 10.855771 5.826273 3.480017 9.925102 39 H 7.035393 9.290009 4.863640 3.483278 8.148135 40 H 5.461949 7.644303 2.488984 5.637402 6.710901 41 H 3.979663 4.792772 4.961958 10.820481 4.503218 42 H 6.577711 5.758048 8.267092 14.976341 6.439454 43 H 6.158772 5.287398 7.413299 14.658366 6.194366 44 H 3.275225 3.918009 3.765049 10.638115 4.107317 45 H 2.578324 4.192182 2.677655 8.928101 3.786707 46 H 5.619014 7.028400 2.933444 9.546715 6.685515 47 H 6.663107 7.835422 3.453962 10.495011 7.719922 48 H 5.909558 6.776467 4.141760 11.242582 6.772145 11 12 13 14 15 11 C 0.000000 12 C 2.508536 0.000000 13 C 3.408926 1.547091 0.000000 14 C 4.694554 2.532321 1.562488 0.000000 15 C 5.847400 3.896588 2.548447 1.529056 0.000000 16 C 5.369311 2.891362 2.508341 1.499065 2.478902 17 C 7.075570 4.647376 4.782423 3.903023 4.684909 18 C 6.705204 4.263022 4.253390 3.659787 4.332898 19 C 10.713076 8.838983 8.907158 8.892025 9.205326 20 C 7.536540 5.240567 5.267810 4.917642 5.447173 21 C 8.526741 6.304838 6.523817 6.134857 6.734570 22 C 9.474906 7.376309 7.584557 7.325713 7.838801 23 C 9.547896 7.549538 7.608556 7.517278 7.881331 24 C 8.675441 6.687796 6.565260 6.565603 6.818145 25 C 7.633764 5.487749 5.310203 5.206940 5.517351 26 C 3.243922 2.526314 1.517318 2.516819 3.008939 27 C 3.919515 3.621965 2.523905 3.565572 3.590023 28 C 4.505279 4.760963 3.792961 4.705423 4.594113 29 C 4.561681 5.102925 4.332710 5.072180 5.090419 30 C 3.985043 4.391134 3.832675 4.399800 4.700800 31 C 3.281094 3.092568 2.548450 3.124699 3.702050 32 H 3.118235 4.442733 5.127942 6.638769 7.568528 33 H 1.078232 2.830449 3.651688 4.701026 5.863168 34 H 4.596207 2.593494 1.919995 2.532024 3.075002 35 H 4.659016 2.764764 2.160732 1.091345 2.156929 36 H 7.950757 5.591308 5.833548 4.936410 5.689563 37 H 8.708891 6.480936 6.826059 6.308741 7.018790 38 H 10.305376 8.249485 8.551803 8.259558 8.816954 39 H 8.973900 7.135548 6.897478 7.035323 7.155018 40 H 7.086017 4.982243 4.575806 4.571097 4.741539 41 H 4.395184 3.867972 2.716511 3.797451 3.688740 42 H 5.386066 6.150642 5.412733 6.116964 6.048726 43 H 4.475238 5.053235 4.677004 5.084094 5.447017 44 H 2.669150 1.087989 2.177945 2.669891 4.138805 45 H 3.286010 1.088428 2.158815 2.839245 4.202684 46 H 6.139913 4.163499 2.765272 2.154051 1.088454 47 H 6.748854 4.692668 3.501360 2.167699 1.089556 48 H 5.790279 4.233240 2.796726 2.164397 1.089315 16 17 18 19 20 16 C 0.000000 17 C 2.425636 0.000000 18 C 2.223325 1.367206 0.000000 19 C 7.719563 6.603833 5.689256 0.000000 20 C 3.586449 2.531814 1.466549 4.222794 0.000000 21 C 4.715236 3.019595 2.497422 3.710376 1.397740 22 C 5.965180 4.396410 3.765028 2.447659 2.416911 23 C 6.308344 5.200407 4.261309 1.427951 2.794844 24 C 5.519766 4.937637 3.753215 2.449297 2.416822 25 C 4.138864 3.760052 2.478551 3.713096 1.397266 26 C 3.837030 6.195808 5.738148 10.298103 6.758144 27 C 4.841543 7.207164 6.562156 10.595829 7.405043 28 C 6.082837 8.481709 7.904440 11.943437 8.780676 29 C 6.522193 8.908537 8.521703 12.951375 9.543752 30 C 5.819675 8.118555 7.911155 12.717368 9.058278 31 C 4.488882 6.765736 6.558502 11.453487 7.721878 32 H 7.025570 8.442717 7.662241 9.985304 7.946380 33 H 5.490808 7.234525 7.044521 11.450372 8.029189 34 H 2.537527 4.286684 3.276966 7.124148 3.863665 35 H 2.115485 4.250346 4.323523 9.780167 5.690197 36 H 3.481117 1.076604 2.206141 6.601886 2.933214 37 H 4.826904 2.723940 2.722432 4.572978 2.154587 38 H 6.854607 5.057560 4.637842 2.663680 3.397828 39 H 6.157227 5.876125 4.620445 2.667101 3.397485 40 H 3.750009 4.026908 2.672872 4.586110 2.141827 41 H 4.869974 7.135294 6.312414 9.872367 6.974262 42 H 7.580628 9.968692 9.594902 13.977745 10.614038 43 H 6.458415 8.656112 8.592235 13.581177 9.810238 44 H 3.050852 4.669432 4.603145 9.541152 5.745527 45 H 2.618090 3.923901 3.443913 7.852241 4.303216 46 H 2.743021 4.787485 4.149437 8.488642 5.026039 47 H 2.706148 4.530841 4.403722 9.391755 5.569281 48 H 3.428354 5.715057 5.381624 10.165513 6.484404 21 22 23 24 25 21 C 0.000000 22 C 1.381045 0.000000 23 C 2.405357 1.397856 0.000000 24 C 2.778385 2.416456 1.396524 0.000000 25 C 2.405785 2.779633 2.406204 1.382592 0.000000 26 C 8.033640 9.076987 9.034759 7.924139 6.709836 27 C 8.743108 9.661554 9.425353 8.200139 7.102842 28 C 10.119104 11.043669 10.791932 9.549385 8.470850 29 C 10.839345 11.861248 11.738932 10.556664 9.400384 30 C 10.283459 11.398381 11.435827 10.351310 9.114194 31 C 8.924453 10.057421 10.147901 9.111600 7.847858 32 H 8.856683 9.408846 9.128683 8.244158 7.615965 33 H 9.007416 10.051602 10.226037 9.377568 8.252688 34 H 5.201673 6.071708 5.885272 4.742893 3.570783 35 H 6.799279 8.062237 8.381999 7.515339 6.142838 36 H 2.914137 4.238571 5.269998 5.285332 4.290371 37 H 1.081741 2.127332 3.380444 3.859968 3.390866 38 H 2.142285 1.080945 2.148711 3.394303 3.860549 39 H 3.859362 3.394646 2.147671 1.080995 2.143042 40 H 3.382690 3.859826 3.387144 2.139495 1.080245 41 H 8.334816 9.140987 8.771610 7.490164 6.491044 42 H 11.915506 12.929395 12.782331 11.581071 10.443600 43 H 10.983228 12.148745 12.272412 11.238866 9.971739 44 H 6.706354 7.876183 8.210699 7.449441 6.202132 45 H 5.297721 6.344867 6.562941 5.790590 4.623425 46 H 6.375379 7.350988 7.226994 6.072552 4.852080 47 H 6.759977 7.904029 8.054036 7.089483 5.788986 48 H 7.790004 8.878095 8.866083 7.748026 6.477451 26 27 28 29 30 26 C 0.000000 27 C 1.390878 0.000000 28 C 2.399044 1.382662 0.000000 29 C 2.815417 2.423976 1.382682 0.000000 30 C 2.436806 2.783254 2.378305 1.387466 0.000000 31 C 1.389601 2.373423 2.712841 2.384986 1.380151 32 H 5.204331 5.186774 5.801261 6.393532 6.401658 33 H 3.287441 4.139809 4.553985 4.295142 3.466266 34 H 3.183995 3.590669 4.972805 5.854529 5.616931 35 H 2.704046 3.941313 4.877781 4.940277 4.022131 36 H 7.238689 8.275779 9.542881 9.933322 9.094361 37 H 8.335878 9.181501 10.538252 11.142404 10.464330 38 H 10.056329 10.687285 12.069850 12.854837 12.343780 39 H 8.148280 8.243217 9.546608 10.649458 10.583487 40 H 5.885037 6.158945 7.509545 8.494909 8.304926 41 H 2.140472 1.078840 2.143640 3.397187 3.861997 42 H 3.895506 3.394643 2.138874 1.080390 2.159951 43 H 3.400043 3.863336 3.373995 2.160886 1.080716 44 H 2.879898 4.170330 5.148521 5.211263 4.246025 45 H 3.447268 4.431001 5.668881 6.127069 5.458667 46 H 3.367514 3.640547 4.747144 5.502995 5.329625 47 H 3.999310 4.631974 5.542365 5.917314 5.439834 48 H 2.661199 3.051135 3.810671 4.221011 3.947449 31 32 33 34 35 31 C 0.000000 32 H 5.833083 0.000000 33 H 2.870759 4.149484 0.000000 34 H 4.419217 5.248639 5.150915 0.000000 35 H 2.785656 7.029253 4.419032 3.533126 0.000000 36 H 7.745958 9.287818 8.084714 5.321815 5.190200 37 H 9.089003 9.304258 9.090746 5.749855 6.822146 38 H 10.989048 10.223350 10.864366 7.101193 8.935608 39 H 9.414421 8.254753 9.740100 4.995786 8.045989 40 H 7.094264 7.098893 7.711487 2.745709 5.587758 41 H 3.357925 5.054126 4.825819 3.147894 4.424095 42 H 3.377508 7.090086 5.068488 6.903706 5.939335 43 H 2.128572 7.100809 3.738323 6.534859 4.508428 44 H 2.958583 5.150580 2.585002 3.513641 2.463360 45 H 4.138599 4.647824 3.734804 2.353222 3.253912 46 H 4.352023 7.418493 6.334170 2.615537 3.054170 47 H 4.490269 8.584188 6.679509 3.916653 2.514544 48 H 3.192179 7.617982 5.718469 3.696559 2.482515 36 37 38 39 40 36 H 0.000000 37 H 2.271498 0.000000 38 H 4.693881 2.453405 0.000000 39 H 6.300716 4.940915 4.284776 0.000000 40 H 4.760766 4.282177 4.940759 2.471668 0.000000 41 H 8.209259 8.884868 10.190419 7.428247 5.495778 42 H 10.988476 12.221328 13.927509 11.636131 9.519353 43 H 9.577744 11.078125 13.059759 11.526001 9.209622 44 H 5.533343 6.713952 8.683995 7.990405 5.782413 45 H 4.825753 5.487098 7.196572 6.316264 4.265415 46 H 5.804565 6.815722 8.373479 6.298155 3.974999 47 H 5.432036 6.950048 8.831067 7.503432 5.130673 48 H 6.718877 8.081196 9.868770 8.003725 5.632013 41 42 43 44 45 41 H 0.000000 42 H 4.276738 0.000000 43 H 4.942114 2.522453 0.000000 44 H 4.624973 6.221551 4.701486 0.000000 45 H 4.466098 7.184730 6.126248 1.770266 0.000000 46 H 3.415004 6.457227 6.188588 4.646487 4.311796 47 H 4.756464 6.822655 6.059282 4.780197 4.900879 48 H 3.337939 5.112841 4.700862 4.427706 4.765970 46 47 48 46 H 0.000000 47 H 1.772720 0.000000 48 H 1.768255 1.769917 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402265 0.0704133 0.0654038 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.2919201653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2520948636 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.034395 -0.003570 -0.000123 Rot= 1.000000 0.000046 0.000524 -0.000712 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53867047 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000139975 0.000077284 0.000200836 2 9 0.000067866 0.000133302 0.000329014 3 9 0.000073299 -0.000051043 -0.000035208 4 8 0.000380400 0.000249223 -0.000118889 5 7 0.000048567 -0.000240426 -0.000680594 6 7 -0.000009811 -0.000101415 0.000149948 7 7 0.000087880 0.000132799 0.000036325 8 7 0.000246380 0.000275635 -0.000317248 9 7 -0.000356854 -0.000053214 -0.000101228 10 6 0.000144170 0.000033746 -0.000132564 11 6 -0.000339417 0.000516312 0.000319970 12 6 -0.000295867 0.000195862 0.000584805 13 6 -0.000462564 -0.000351214 -0.000038308 14 6 -0.000274717 0.000686865 -0.000109811 15 6 -0.000032380 -0.000166424 -0.000076732 16 6 0.000315886 -0.000478644 -0.000063423 17 6 -0.000436333 -0.000166497 0.000359307 18 6 -0.000011309 0.000122353 0.000097334 19 6 0.000579736 0.000135643 0.000069738 20 6 -0.000034087 -0.000058303 -0.000121650 21 6 -0.000309570 0.000200390 0.000286852 22 6 -0.000156580 -0.000062098 0.000348078 23 6 -0.000234809 -0.000081820 0.000092189 24 6 0.000256546 -0.000144427 -0.000284899 25 6 0.000056891 -0.000099566 -0.000298857 26 6 0.000005932 -0.000140634 0.000003680 27 6 0.000225784 -0.000265298 0.000349878 28 6 -0.000034475 0.000040366 -0.000136467 29 6 -0.000024593 0.000131737 -0.000418455 30 6 -0.000258758 0.000264919 -0.000041409 31 6 0.000107929 -0.000011066 -0.000157966 32 1 -0.000407980 -0.000070774 -0.000046991 33 1 0.000473733 -0.000248349 0.000000562 34 1 -0.000213550 -0.000255875 0.000127608 35 1 0.000506380 -0.000395490 0.000069847 36 1 0.000321105 -0.000012836 -0.000383937 37 1 0.000345682 -0.000012634 -0.000194265 38 1 0.000113668 0.000039851 -0.000397174 39 1 -0.000355620 0.000178795 0.000147983 40 1 -0.000056572 0.000076856 0.000339311 41 1 -0.000340190 0.000341609 -0.000152387 42 1 0.000003719 -0.000167965 0.000518887 43 1 0.000343061 -0.000340607 0.000188692 44 1 0.000205967 0.000007864 -0.000141425 45 1 -0.000222028 -0.000046715 -0.000407168 46 1 -0.000320043 0.000155780 -0.000182776 47 1 0.000470998 0.000223074 -0.000059504 48 1 -0.000053495 -0.000196933 0.000478492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686865 RMS 0.000256241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639586 RMS 0.000171156 Search for a local minimum. Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -2.05D-05 DEPred=-3.99D-05 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.0091D+00 3.2891D-01 Trust test= 5.12D-01 RLast= 1.10D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00137 0.00378 0.00399 0.00780 0.00886 Eigenvalues --- 0.00930 0.01154 0.01236 0.01418 0.01532 Eigenvalues --- 0.01635 0.01768 0.01803 0.01820 0.02056 Eigenvalues --- 0.02105 0.02120 0.02149 0.02154 0.02177 Eigenvalues --- 0.02179 0.02184 0.02198 0.02214 0.02221 Eigenvalues --- 0.02221 0.02263 0.02275 0.02321 0.02330 Eigenvalues --- 0.02359 0.02382 0.02470 0.02509 0.02611 Eigenvalues --- 0.03054 0.03668 0.04489 0.04953 0.05148 Eigenvalues --- 0.05359 0.05506 0.05624 0.05742 0.05847 Eigenvalues --- 0.07363 0.08099 0.09112 0.09703 0.13002 Eigenvalues --- 0.15715 0.15963 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16014 0.16046 0.16085 0.16279 0.17396 Eigenvalues --- 0.18705 0.19329 0.20587 0.22005 0.22405 Eigenvalues --- 0.22899 0.22972 0.23337 0.23495 0.23785 Eigenvalues --- 0.23933 0.24105 0.24665 0.24802 0.24995 Eigenvalues --- 0.24998 0.25034 0.25172 0.25514 0.25986 Eigenvalues --- 0.26484 0.27229 0.28965 0.29712 0.30044 Eigenvalues --- 0.31766 0.32619 0.34190 0.34874 0.35994 Eigenvalues --- 0.37926 0.39294 0.41493 0.42098 0.42497 Eigenvalues --- 0.42840 0.43242 0.44742 0.45743 0.45887 Eigenvalues --- 0.46067 0.46615 0.46680 0.47193 0.47321 Eigenvalues --- 0.47720 0.47814 0.48512 0.49162 0.49694 Eigenvalues --- 0.49914 0.50539 0.50716 0.51569 0.52405 Eigenvalues --- 0.52782 0.54511 0.54863 0.58167 0.59560 Eigenvalues --- 0.60889 0.61988 0.62465 0.63082 0.63728 Eigenvalues --- 0.64991 0.66350 0.67821 0.68929 0.75067 Eigenvalues --- 0.78805 1.23545 1.38514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-4.32307723D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84617 0.61020 -0.19051 -0.34319 -0.07963 RFO-DIIS coefs: 0.10591 0.05106 Iteration 1 RMS(Cart)= 0.00880729 RMS(Int)= 0.00001730 Iteration 2 RMS(Cart)= 0.00003448 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27682 0.00026 0.00005 0.00034 0.00040 3.27722 R2 3.23809 -0.00008 -0.00016 -0.00004 -0.00020 3.23789 R3 2.56607 0.00019 0.00029 -0.00004 0.00025 2.56632 R4 2.53100 0.00009 0.00033 -0.00011 0.00022 2.53122 R5 2.64664 0.00014 0.00077 -0.00050 0.00027 2.64691 R6 1.83035 0.00024 0.00017 -0.00036 -0.00018 1.83016 R7 2.54737 -0.00008 0.00024 -0.00026 -0.00003 2.54734 R8 2.54394 0.00014 -0.00004 0.00018 0.00013 2.54407 R9 2.71714 0.00007 0.00040 -0.00021 0.00019 2.71733 R10 2.49107 -0.00000 -0.00001 0.00000 -0.00000 2.49107 R11 2.56359 -0.00009 0.00004 -0.00011 -0.00006 2.56354 R12 2.48316 -0.00002 0.00027 -0.00022 0.00006 2.48322 R13 2.45703 -0.00026 -0.00005 -0.00015 -0.00019 2.45684 R14 2.60012 0.00006 0.00006 0.00009 0.00014 2.60026 R15 2.18973 -0.00027 0.00007 -0.00021 -0.00014 2.18959 R16 2.03615 -0.00042 -0.00006 -0.00055 -0.00061 2.03554 R17 2.03756 -0.00049 -0.00013 -0.00055 -0.00068 2.03688 R18 2.92358 -0.00008 0.00106 -0.00083 0.00024 2.92382 R19 2.05600 -0.00017 -0.00012 -0.00045 -0.00057 2.05543 R20 2.05683 -0.00039 -0.00017 -0.00049 -0.00066 2.05617 R21 2.95268 -0.00053 -0.00030 -0.00044 -0.00074 2.95193 R22 2.86732 -0.00043 0.00163 -0.00222 -0.00058 2.86673 R23 2.88950 -0.00011 0.00090 -0.00094 -0.00005 2.88945 R24 2.83282 -0.00021 -0.00013 0.00004 -0.00010 2.83273 R25 2.06234 -0.00064 -0.00032 -0.00051 -0.00083 2.06151 R26 2.05688 -0.00038 -0.00005 -0.00055 -0.00060 2.05628 R27 2.05896 -0.00052 -0.00023 -0.00056 -0.00079 2.05817 R28 2.05851 -0.00052 -0.00024 -0.00053 -0.00077 2.05774 R29 2.58364 -0.00000 -0.00007 0.00003 -0.00004 2.58361 R30 2.03449 -0.00049 -0.00010 -0.00059 -0.00068 2.03380 R31 2.77138 -0.00021 0.00025 -0.00053 -0.00028 2.77110 R32 2.69844 0.00009 0.00096 -0.00072 0.00024 2.69868 R33 2.64135 0.00002 -0.00027 0.00027 -0.00001 2.64134 R34 2.64045 -0.00011 0.00033 -0.00041 -0.00008 2.64037 R35 2.60980 -0.00002 -0.00007 0.00003 -0.00005 2.60975 R36 2.04420 -0.00037 -0.00006 -0.00052 -0.00059 2.04361 R37 2.64156 0.00003 0.00021 -0.00014 0.00007 2.64164 R38 2.04269 -0.00041 -0.00013 -0.00050 -0.00063 2.04206 R39 2.63905 0.00007 0.00009 0.00002 0.00011 2.63916 R40 2.61272 -0.00015 0.00004 -0.00021 -0.00017 2.61256 R41 2.04278 -0.00042 -0.00013 -0.00051 -0.00064 2.04214 R42 2.04137 -0.00034 -0.00016 -0.00041 -0.00057 2.04079 R43 2.62838 -0.00019 0.00023 -0.00045 -0.00021 2.62817 R44 2.62596 -0.00030 0.00017 -0.00036 -0.00019 2.62577 R45 2.61285 0.00006 0.00008 -0.00002 0.00006 2.61291 R46 2.03871 -0.00051 -0.00033 -0.00039 -0.00073 2.03799 R47 2.61289 -0.00001 -0.00022 0.00014 -0.00008 2.61281 R48 2.62193 0.00003 -0.00000 0.00004 0.00004 2.62197 R49 2.04164 -0.00054 -0.00024 -0.00055 -0.00079 2.04085 R50 2.60811 -0.00017 -0.00014 -0.00006 -0.00020 2.60791 R51 2.04226 -0.00052 -0.00017 -0.00056 -0.00073 2.04153 A1 1.56082 -0.00008 -0.00045 0.00032 -0.00012 1.56070 A2 1.86500 -0.00014 0.00080 -0.00107 -0.00027 1.86473 A3 1.91589 -0.00004 -0.00009 0.00012 0.00005 1.91593 A4 2.11947 -0.00030 -0.00021 -0.00028 -0.00044 2.11903 A5 2.24380 0.00036 0.00038 0.00041 0.00084 2.24465 A6 1.78117 -0.00006 0.00043 -0.00062 -0.00021 1.78095 A7 1.78404 -0.00013 0.00050 -0.00076 -0.00026 1.78378 A8 1.96054 -0.00020 -0.00036 -0.00009 -0.00045 1.96009 A9 2.01558 0.00017 -0.00056 0.00092 0.00036 2.01594 A10 2.11996 -0.00011 0.00017 -0.00047 -0.00031 2.11966 A11 2.14761 -0.00006 0.00038 -0.00044 -0.00005 2.14756 A12 1.92803 0.00007 -0.00028 0.00039 0.00010 1.92813 A13 2.13658 0.00001 -0.00007 0.00008 0.00003 2.13660 A14 2.21843 -0.00007 0.00031 -0.00039 -0.00007 2.21837 A15 1.97516 -0.00000 0.00145 -0.00142 0.00003 1.97520 A16 1.88783 -0.00005 0.00017 -0.00047 -0.00031 1.88753 A17 1.87666 0.00016 -0.00108 0.00152 0.00044 1.87710 A18 1.92456 0.00007 0.00096 -0.00010 0.00086 1.92542 A19 1.89798 -0.00022 -0.00131 0.00012 -0.00119 1.89678 A20 1.89990 0.00004 -0.00028 0.00045 0.00017 1.90006 A21 1.92114 0.00019 -0.00164 0.00169 0.00004 1.92119 A22 1.92560 -0.00019 -0.00073 0.00100 0.00027 1.92588 A23 1.86261 0.00001 0.00259 -0.00317 -0.00058 1.86203 A24 1.90324 -0.00008 -0.00089 0.00082 -0.00007 1.90317 A25 1.93824 -0.00024 0.00096 -0.00081 0.00015 1.93838 A26 1.91292 0.00031 -0.00024 0.00042 0.00018 1.91310 A27 1.93795 0.00017 0.00070 -0.00058 0.00011 1.93806 A28 1.92009 -0.00041 -0.00084 0.00014 -0.00071 1.91938 A29 1.87956 0.00012 -0.00025 0.00049 0.00024 1.87980 A30 1.91796 0.00005 0.00025 -0.00071 -0.00047 1.91749 A31 1.91407 -0.00010 0.00033 -0.00021 0.00013 1.91420 A32 1.89330 0.00016 -0.00021 0.00094 0.00073 1.89404 A33 1.91307 0.00015 0.00076 -0.00010 0.00067 1.91374 A34 1.93080 0.00002 0.00044 -0.00030 0.00014 1.93093 A35 1.92646 0.00005 0.00009 0.00012 0.00020 1.92667 A36 1.90173 -0.00009 -0.00064 0.00012 -0.00052 1.90121 A37 1.89499 -0.00009 -0.00052 0.00013 -0.00039 1.89461 A38 1.89620 -0.00004 -0.00017 0.00004 -0.00013 1.89607 A39 1.98467 0.00015 0.00050 -0.00023 0.00028 1.98494 A40 2.14090 0.00020 -0.00022 0.00045 0.00022 2.14112 A41 2.15757 -0.00036 -0.00029 -0.00017 -0.00047 2.15710 A42 1.92973 -0.00006 0.00044 -0.00050 -0.00007 1.92967 A43 2.10782 0.00013 0.00004 0.00039 0.00042 2.10824 A44 2.24541 -0.00007 -0.00049 0.00015 -0.00034 2.24506 A45 1.98898 0.00018 -0.00013 0.00048 0.00035 1.98933 A46 2.08487 -0.00010 0.00100 -0.00099 0.00001 2.08488 A47 2.20931 -0.00008 -0.00087 0.00049 -0.00038 2.20894 A48 2.11788 0.00000 -0.00122 0.00093 -0.00028 2.11760 A49 2.09184 -0.00010 0.00131 -0.00122 0.00009 2.09193 A50 2.07346 0.00010 -0.00009 0.00029 0.00020 2.07365 A51 2.10946 -0.00006 0.00007 -0.00016 -0.00010 2.10937 A52 2.09684 -0.00005 -0.00037 0.00008 -0.00028 2.09656 A53 2.07677 0.00011 0.00030 0.00007 0.00037 2.07714 A54 2.09259 -0.00003 0.00018 -0.00023 -0.00005 2.09254 A55 2.10247 0.00004 -0.00014 0.00020 0.00006 2.10253 A56 2.08811 -0.00001 -0.00004 0.00003 -0.00002 2.08809 A57 2.09495 0.00006 0.00000 -0.00004 -0.00003 2.09492 A58 2.09891 -0.00007 0.00024 -0.00024 0.00001 2.09892 A59 2.08933 0.00001 -0.00025 0.00027 0.00002 2.08935 A60 2.09354 0.00001 0.00007 -0.00004 0.00002 2.09357 A61 2.08830 0.00000 -0.00003 0.00009 0.00006 2.08836 A62 2.10134 -0.00001 -0.00003 -0.00005 -0.00008 2.10126 A63 2.10798 -0.00002 0.00003 -0.00013 -0.00010 2.10787 A64 2.07869 -0.00002 0.00024 -0.00017 0.00007 2.07876 A65 2.09649 0.00005 -0.00026 0.00030 0.00004 2.09652 A66 2.10067 0.00020 0.00085 -0.00100 -0.00016 2.10051 A67 2.13679 -0.00038 -0.00039 0.00035 -0.00004 2.13675 A68 2.04572 0.00018 -0.00045 0.00065 0.00020 2.04592 A69 2.09020 -0.00006 0.00026 -0.00025 0.00001 2.09021 A70 2.08773 0.00001 0.00018 -0.00025 -0.00007 2.08767 A71 2.10522 0.00005 -0.00044 0.00050 0.00006 2.10527 A72 2.07182 0.00002 0.00007 -0.00004 0.00003 2.07185 A73 2.07404 0.00009 0.00001 0.00017 0.00019 2.07423 A74 2.13731 -0.00011 -0.00008 -0.00013 -0.00021 2.13710 A75 2.06486 0.00003 0.00003 0.00009 0.00012 2.06498 A76 2.09513 -0.00006 -0.00005 -0.00009 -0.00015 2.09498 A77 2.12317 0.00002 0.00002 0.00000 0.00003 2.12320 A78 2.07740 -0.00001 -0.00000 0.00002 0.00002 2.07742 A79 2.12429 0.00003 0.00018 0.00001 0.00018 2.12447 A80 2.08148 -0.00002 -0.00018 -0.00002 -0.00020 2.08128 A81 2.07692 -0.00024 -0.00017 0.00001 -0.00015 2.07677 A82 2.05514 0.00027 -0.00005 0.00034 0.00029 2.05543 A83 2.15084 -0.00003 0.00024 -0.00038 -0.00013 2.15071 A84 3.13805 0.00056 -0.01112 0.01230 0.00118 3.13922 A85 3.14248 -0.00002 0.00333 -0.00344 -0.00011 3.14237 D1 0.00026 -0.00004 0.00140 -0.00345 -0.00205 -0.00179 D2 3.13148 0.00008 0.00050 0.00135 0.00185 3.13333 D3 0.00433 0.00005 -0.00179 0.00381 0.00201 0.00634 D4 -3.11619 0.00004 -0.00083 0.00223 0.00140 -3.11479 D5 1.13414 0.00017 0.00142 0.00516 0.00657 1.14072 D6 -0.96710 0.00027 0.00404 0.00241 0.00645 -0.96065 D7 -3.04410 -0.00001 0.00320 0.00323 0.00643 -3.03767 D8 0.00977 -0.00007 0.00069 -0.00259 -0.00191 0.00786 D9 3.06282 0.00007 0.00305 0.00018 0.00324 3.06606 D10 -0.01230 0.00004 -0.00211 0.00456 0.00246 -0.00984 D11 -3.13683 -0.00007 -0.00104 -0.00027 -0.00132 -3.13814 D12 -3.05725 -0.00006 -0.00466 0.00158 -0.00308 -3.06033 D13 0.10140 -0.00018 -0.00359 -0.00326 -0.00685 0.09455 D14 -1.40985 0.00007 0.00285 -0.00205 0.00080 -1.40904 D15 2.73567 0.00001 0.00055 -0.00065 -0.00009 2.73558 D16 0.68653 -0.00010 0.00137 -0.00174 -0.00036 0.68617 D17 1.62513 0.00021 0.00568 0.00127 0.00694 1.63207 D18 -0.51254 0.00015 0.00338 0.00267 0.00604 -0.50650 D19 -2.56168 0.00004 0.00420 0.00158 0.00577 -2.55591 D20 -0.00451 0.00007 0.00094 -0.00012 0.00082 -0.00369 D21 3.12933 0.00001 -0.00044 0.00116 0.00072 3.13005 D22 -0.00250 -0.00004 -0.00215 0.00274 0.00058 -0.00192 D23 -3.13622 0.00002 -0.00075 0.00144 0.00069 -3.13552 D24 0.00871 -0.00000 0.00246 -0.00425 -0.00179 0.00693 D25 3.13225 0.00012 0.00133 0.00088 0.00221 3.13445 D26 -0.00480 0.00002 -0.00059 0.00209 0.00149 -0.00331 D27 -3.13591 -0.00011 0.00031 -0.00277 -0.00246 -3.13836 D28 0.00833 0.00002 -0.00084 0.00096 0.00012 0.00845 D29 -3.14035 -0.00002 0.00038 -0.00166 -0.00127 3.14156 D30 1.21427 0.00000 -0.00628 -0.00154 -0.00783 1.20645 D31 -2.95423 -0.00017 -0.00877 0.00127 -0.00750 -2.96173 D32 -0.84452 0.00002 -0.00904 0.00182 -0.00723 -0.85175 D33 -2.95182 -0.00001 -0.00437 -0.00320 -0.00757 -2.95939 D34 -0.83714 -0.00018 -0.00686 -0.00039 -0.00725 -0.84439 D35 1.27257 0.00001 -0.00713 0.00015 -0.00698 1.26560 D36 -0.86990 -0.00005 -0.00495 -0.00264 -0.00759 -0.87749 D37 1.24479 -0.00021 -0.00744 0.00017 -0.00727 1.23752 D38 -2.92869 -0.00003 -0.00771 0.00072 -0.00699 -2.93568 D39 -0.95770 0.00004 -0.00424 0.00215 -0.00209 -0.95979 D40 1.16938 -0.00006 -0.00404 0.00095 -0.00309 1.16629 D41 -3.05346 -0.00001 -0.00490 0.00244 -0.00246 -3.05591 D42 -3.06966 -0.00003 -0.00118 -0.00109 -0.00227 -3.07194 D43 -0.94258 -0.00013 -0.00098 -0.00229 -0.00327 -0.94585 D44 1.11777 -0.00008 -0.00184 -0.00080 -0.00264 1.11513 D45 1.08840 0.00013 -0.00165 -0.00087 -0.00253 1.08587 D46 -3.06770 0.00003 -0.00146 -0.00207 -0.00352 -3.07123 D47 -1.00735 0.00007 -0.00231 -0.00058 -0.00290 -1.01025 D48 0.05267 0.00010 0.00474 0.00355 0.00829 0.06096 D49 -3.09083 0.00017 0.00460 0.00356 0.00816 -3.08266 D50 2.14663 0.00020 0.00489 0.00319 0.00807 2.15471 D51 -0.99686 0.00027 0.00475 0.00319 0.00794 -0.98892 D52 -2.03256 0.00015 0.00424 0.00397 0.00821 -2.02435 D53 1.10713 0.00022 0.00410 0.00398 0.00808 1.11521 D54 1.02219 -0.00020 -0.00025 -0.00289 -0.00314 1.01905 D55 3.11967 -0.00021 -0.00027 -0.00300 -0.00327 3.11640 D56 -1.06425 -0.00021 -0.00014 -0.00307 -0.00321 -1.06746 D57 -1.10613 0.00017 0.00019 -0.00220 -0.00201 -1.10814 D58 0.99135 0.00016 0.00017 -0.00230 -0.00213 0.98922 D59 3.09062 0.00015 0.00030 -0.00237 -0.00208 3.08854 D60 3.09731 -0.00001 0.00009 -0.00278 -0.00270 3.09461 D61 -1.08840 -0.00001 0.00006 -0.00289 -0.00282 -1.09122 D62 1.01087 -0.00002 0.00019 -0.00296 -0.00277 1.00810 D63 2.30295 -0.00001 0.00002 -0.00171 -0.00169 2.30126 D64 -0.85005 0.00013 -0.00097 0.00357 0.00261 -0.84744 D65 -1.84132 -0.00003 0.00050 -0.00282 -0.00232 -1.84364 D66 1.28887 0.00011 -0.00049 0.00246 0.00197 1.29084 D67 0.25111 -0.00002 0.00093 -0.00292 -0.00200 0.24911 D68 -2.90189 0.00012 -0.00006 0.00236 0.00229 -2.89960 D69 -0.00798 -0.00005 0.00187 -0.00353 -0.00166 -0.00963 D70 3.14130 -0.00001 0.00053 -0.00068 -0.00015 3.14115 D71 3.11043 -0.00004 0.00082 -0.00179 -0.00097 3.10946 D72 -0.02348 0.00001 -0.00053 0.00106 0.00054 -0.02294 D73 2.93963 -0.00012 -0.00153 -0.00264 -0.00417 2.93546 D74 -0.20275 -0.00010 -0.00182 -0.00227 -0.00409 -0.20684 D75 -0.21003 -0.00016 -0.00013 -0.00562 -0.00575 -0.21578 D76 2.93078 -0.00015 -0.00042 -0.00525 -0.00567 2.92511 D77 3.13532 -0.00004 0.00031 -0.00124 -0.00093 3.13439 D78 -0.02232 -0.00007 0.00104 -0.00235 -0.00131 -0.02363 D79 -0.00549 -0.00005 0.00059 -0.00160 -0.00101 -0.00650 D80 3.12005 -0.00008 0.00133 -0.00272 -0.00139 3.11866 D81 -3.13797 0.00004 -0.00052 0.00149 0.00096 -3.13700 D82 -0.00513 0.00005 -0.00051 0.00181 0.00130 -0.00383 D83 0.00286 0.00005 -0.00081 0.00185 0.00104 0.00390 D84 3.13570 0.00007 -0.00080 0.00217 0.00138 3.13707 D85 0.00418 0.00002 -0.00004 0.00027 0.00023 0.00441 D86 3.13865 -0.00001 0.00045 -0.00044 0.00001 3.13866 D87 -3.12154 0.00005 -0.00076 0.00137 0.00061 -3.12093 D88 0.01293 0.00002 -0.00027 0.00066 0.00039 0.01332 D89 3.13987 -0.00001 0.00022 0.00014 0.00036 3.14023 D90 -0.00018 0.00001 -0.00031 0.00085 0.00054 0.00036 D91 0.00533 0.00002 -0.00026 0.00085 0.00058 0.00592 D92 -3.13472 0.00004 -0.00080 0.00155 0.00076 -3.13396 D93 3.14073 0.00001 -0.00044 0.00010 -0.00033 3.14040 D94 0.00183 -0.00002 0.00018 -0.00075 -0.00058 0.00125 D95 -0.00241 -0.00001 0.00010 -0.00061 -0.00051 -0.00292 D96 -3.14131 -0.00004 0.00071 -0.00146 -0.00075 3.14112 D97 0.00104 -0.00002 0.00047 -0.00076 -0.00029 0.00075 D98 -3.13170 -0.00003 0.00046 -0.00108 -0.00063 -3.13233 D99 3.13992 0.00000 -0.00015 0.00011 -0.00004 3.13988 D100 0.00717 -0.00001 -0.00016 -0.00022 -0.00038 0.00679 D101 3.13551 -0.00002 0.00032 -0.00080 -0.00049 3.13502 D102 -0.01567 0.00002 0.00051 -0.00094 -0.00042 -0.01610 D103 -0.00428 -0.00008 0.00045 -0.00081 -0.00036 -0.00464 D104 3.12772 -0.00005 0.00065 -0.00094 -0.00030 3.12743 D105 0.03324 0.00012 -0.00104 0.00094 -0.00010 0.03315 D106 -3.13451 -0.00002 0.00065 -0.00040 0.00026 -3.13425 D107 -3.11020 0.00018 -0.00117 0.00095 -0.00022 -3.11042 D108 0.00524 0.00005 0.00052 -0.00039 0.00013 0.00537 D109 -3.14010 0.00003 -0.00048 0.00055 0.00007 -3.14003 D110 -0.00164 0.00005 -0.00097 0.00129 0.00032 -0.00132 D111 0.01117 0.00000 -0.00068 0.00069 0.00001 0.01118 D112 -3.13355 0.00002 -0.00117 0.00143 0.00026 -3.13329 D113 -3.13794 0.00003 0.00001 0.00022 0.00022 -3.13772 D114 -0.00410 -0.00002 0.00059 -0.00059 0.00000 -0.00410 D115 0.00679 0.00001 0.00050 -0.00053 -0.00003 0.00676 D116 3.14063 -0.00004 0.00109 -0.00133 -0.00025 3.14038 D117 -0.00579 -0.00005 0.00046 -0.00067 -0.00021 -0.00600 D118 3.12968 -0.00006 0.00031 -0.00023 0.00008 3.12976 D119 -3.13950 0.00001 -0.00013 0.00015 0.00002 -3.13948 D120 -0.00403 -0.00001 -0.00028 0.00059 0.00031 -0.00372 D121 3.11559 -0.00013 0.00069 -0.00019 0.00050 3.11609 D122 -0.00015 0.00001 -0.00099 0.00115 0.00016 0.00001 D123 -0.02003 -0.00011 0.00083 -0.00061 0.00021 -0.01982 D124 -3.13577 0.00003 -0.00084 0.00072 -0.00013 -3.13590 Item Value Threshold Converged? Maximum Force 0.000640 0.000002 NO RMS Force 0.000171 0.000001 NO Maximum Displacement 0.057386 0.000006 NO RMS Displacement 0.008818 0.000004 NO Predicted change in Energy=-1.961281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903857 8.080538 6.683624 2 9 0 -1.751268 11.007836 3.036130 3 9 0 2.290009 9.251805 -0.102712 4 8 0 1.178298 8.319401 4.441362 5 7 0 1.096940 11.260048 5.000552 6 7 0 2.353733 11.039656 5.435276 7 7 0 2.247965 12.949141 4.226703 8 7 0 -0.472603 7.324758 6.509753 9 7 0 3.571566 4.042357 12.058086 10 6 0 2.999918 12.079807 4.947186 11 6 0 1.057280 12.395665 4.278595 12 6 0 0.046589 10.304935 5.229083 13 6 0 0.059592 9.132542 4.219525 14 6 0 -1.254771 8.304404 4.383163 15 6 0 -1.245905 7.075078 3.473977 16 6 0 -1.418242 7.880306 5.811611 17 6 0 -2.173844 7.362992 8.057672 18 6 0 -0.875693 7.026833 7.791212 19 6 0 2.817238 4.547220 11.337918 20 6 0 0.070347 6.394343 8.716034 21 6 0 -0.205326 6.295415 10.082741 22 6 0 0.688897 5.690196 10.943724 23 6 0 1.889699 5.172169 10.449933 24 6 0 2.177531 5.270791 9.086897 25 6 0 1.274403 5.875808 8.232711 26 6 0 0.166704 9.641434 2.794437 27 6 0 1.202935 9.213498 1.971439 28 6 0 1.284396 9.679156 0.672066 29 6 0 0.365107 10.566043 0.142890 30 6 0 -0.669411 11.005183 0.956554 31 6 0 -0.746192 10.538128 2.252890 32 1 0 4.053200 12.220422 5.123535 33 1 0 0.147792 12.766874 3.834929 34 1 0 1.064304 7.917637 5.315174 35 1 0 -2.090670 8.952580 4.116307 36 1 0 -2.734368 7.212727 8.964055 37 1 0 -1.121141 6.708437 10.482979 38 1 0 0.470559 5.619580 11.999690 39 1 0 3.106290 4.870400 8.706226 40 1 0 1.490335 5.945922 7.176903 41 1 0 1.940820 8.527704 2.356511 42 1 0 0.466845 10.905469 -0.877293 43 1 0 -1.411659 11.706127 0.603203 44 1 0 -0.904669 10.830535 5.185285 45 1 0 0.180774 9.903218 6.231349 46 1 0 -0.384804 6.452614 3.708667 47 1 0 -2.153574 6.489133 3.611906 48 1 0 -1.181428 7.376142 2.429502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816819 0.000000 3 F 8.625687 5.409981 0.000000 4 O 4.663559 4.217193 4.770104 0.000000 5 N 5.380371 3.469129 5.612465 2.994448 0.000000 6 N 6.160926 4.754782 5.819775 3.125588 1.347993 7 N 7.502068 4.602173 5.693496 4.756549 2.185574 8 N 2.551946 5.221695 7.420932 2.827194 4.497518 9 N 9.333962 12.579593 13.291567 9.057336 10.393634 10 C 7.339205 5.232115 5.831213 4.208897 2.072722 11 C 6.332069 3.370124 5.531666 4.081307 1.346262 12 C 3.970991 2.921541 5.879630 2.417357 1.437951 13 C 3.995063 2.862929 4.865256 1.400683 2.492464 14 C 2.839316 3.060973 5.795353 2.433811 3.827212 15 C 3.749878 3.989196 5.480286 2.891528 5.033223 16 C 1.734229 4.194716 7.114166 2.968570 4.290293 17 C 1.713418 6.219272 9.491337 5.022875 5.935576 18 C 2.539782 6.263052 8.791257 4.136557 5.440513 19 C 8.177880 11.468674 12.381402 8.029817 9.390617 20 C 3.977415 7.540816 9.532171 4.817284 6.207559 21 C 4.692838 8.616935 10.895430 6.151105 7.223028 22 C 6.063833 9.836755 11.716330 7.030857 8.155431 23 C 6.754396 10.113165 11.320866 6.820123 8.208927 24 C 6.284179 9.217426 10.015491 5.645661 7.330559 25 C 4.971756 7.905495 9.050310 4.511620 6.282387 26 C 5.195240 2.367296 3.612991 2.341678 2.890017 27 C 6.352482 3.616702 2.342072 2.626887 3.657203 28 C 7.499058 4.070558 1.339466 4.008464 4.611957 29 C 7.723021 3.611795 2.343670 4.917879 4.961260 30 C 6.807762 2.344155 3.599242 4.771932 4.420280 31 C 5.506965 1.358039 4.052407 3.662760 3.386436 32 H 8.244584 6.286452 6.263800 4.893710 3.110774 33 H 6.276095 2.709008 5.696475 4.605401 2.128399 34 H 4.200654 4.761388 5.712779 0.968481 3.357345 35 H 2.830697 2.346497 6.089336 3.345553 4.033256 36 H 2.445851 7.107013 10.564491 6.081811 6.838793 37 H 4.415409 8.621917 11.408835 6.662114 7.462845 38 H 6.760440 10.691829 12.766033 8.057186 9.010836 39 H 7.107585 9.665090 9.872204 5.813934 7.654875 40 H 4.910074 7.299107 8.034994 3.635100 5.755971 41 H 6.511126 4.499383 2.587283 2.229671 3.894714 42 H 8.746962 4.499488 2.580408 5.956678 5.922146 43 H 7.234850 2.553836 4.497150 5.736658 5.082198 44 H 3.715408 2.316686 6.376619 3.346336 2.055492 45 H 3.611324 3.893891 6.707723 2.589900 2.048221 46 H 4.224469 4.803080 5.432928 2.542641 5.193839 47 H 3.539907 4.572968 6.416867 3.890919 5.937661 48 H 4.643328 3.725844 4.688400 3.241238 5.185170 6 7 8 9 10 6 N 0.000000 7 N 2.262292 0.000000 8 N 4.789901 6.651879 0.000000 9 N 9.711175 11.933703 7.610090 0.000000 10 C 1.318219 1.356565 6.091840 10.746734 0.000000 11 C 2.203965 1.314062 5.747409 11.688450 2.078610 12 C 2.430071 3.583663 3.284986 9.913659 3.457135 13 C 3.221525 4.399483 2.965883 9.984338 4.226273 14 C 4.648640 5.819556 2.468577 10.018134 5.716133 15 C 5.702804 6.875924 3.142653 10.300114 6.726416 16 C 4.934665 6.453378 1.300104 8.868286 6.156556 17 C 6.394824 8.089115 2.300378 7.748526 7.661023 18 C 5.664131 7.585295 1.376001 6.847732 6.974338 19 C 8.786794 11.022056 6.469077 1.158680 9.880015 20 C 6.128308 8.237808 2.455228 5.381420 7.423685 21 C 7.117271 9.196950 3.727899 4.821117 8.372975 22 C 7.856934 10.012060 4.866311 3.502421 9.062363 23 C 7.732368 9.966856 5.073374 2.586756 8.901026 24 C 6.829729 9.087547 4.228909 3.504332 8.011007 25 C 5.971258 8.187061 2.849574 4.824105 7.229224 26 C 3.702992 4.162206 4.424848 11.347156 4.313594 27 C 4.081342 4.487018 5.193366 11.579791 4.505547 28 C 5.067801 4.925110 6.535198 12.909148 5.194496 29 C 5.673472 5.089385 7.193374 13.957498 5.684626 30 C 5.403660 4.794156 6.665004 13.773556 5.526657 31 C 4.470866 4.321330 5.340550 12.529163 4.865115 32 H 2.092744 2.143411 6.809701 10.733160 1.077161 33 H 3.226541 2.144163 6.095588 12.468349 3.137482 34 H 3.379949 5.282220 2.034848 8.171354 4.604962 35 H 5.084121 5.899867 3.316101 10.919847 6.031914 36 H 7.279179 8.953915 3.339421 7.706430 8.526766 37 H 7.504233 9.457180 4.072712 5.622316 8.745270 38 H 8.718664 10.830556 5.825512 3.479552 9.892927 39 H 7.023188 9.277332 4.863830 3.483835 8.131251 40 H 5.452050 7.636933 2.489860 5.637467 6.698882 41 H 3.994896 4.810516 4.951879 10.811949 4.522248 42 H 6.589908 5.779253 8.262718 14.968822 6.459109 43 H 6.162085 5.297894 7.413875 14.655382 6.202567 44 H 3.274663 3.917457 3.772449 10.646663 4.106479 45 H 2.578173 4.191602 2.674484 8.932974 3.786052 46 H 5.614421 7.028848 2.935034 9.548560 6.682483 47 H 6.659411 7.841124 3.452745 10.492945 7.719915 48 H 5.912138 6.785940 4.141681 11.243429 6.778411 11 12 13 14 15 11 C 0.000000 12 C 2.509198 0.000000 13 C 3.412747 1.547218 0.000000 14 C 4.700526 2.532044 1.562095 0.000000 15 C 5.853266 3.896526 2.548200 1.529032 0.000000 16 C 5.372785 2.892040 2.507355 1.499014 2.478432 17 C 7.074559 4.646103 4.780264 3.902943 4.685533 18 C 6.700688 4.261580 4.250379 3.659328 4.333347 19 C 10.701849 8.840003 8.905129 8.891924 9.205475 20 C 7.528663 5.239478 5.264641 4.917117 5.447484 21 C 8.514419 6.300612 6.518956 6.133723 6.735461 22 C 9.461658 7.373297 7.580279 7.324813 7.839546 23 C 9.537149 7.549809 7.606039 7.516933 7.881436 24 C 8.668251 6.690759 6.564306 6.565716 6.817642 25 C 7.628284 5.490581 5.309214 5.207093 5.516861 26 C 3.252944 2.526294 1.517010 2.516406 3.007229 27 C 3.933240 3.624998 2.523425 3.561346 3.581519 28 C 4.520847 4.763419 3.792544 4.702080 4.586322 29 C 4.575006 5.102841 4.332114 5.071384 5.087075 30 C 3.993853 4.388337 3.832128 4.402103 4.702710 31 C 3.287315 3.088786 2.548059 3.128297 3.705871 32 H 3.117719 4.442203 5.128464 6.637614 7.568099 33 H 1.077870 2.831086 3.655689 4.709712 5.871049 34 H 4.596442 2.596603 1.919867 2.529099 3.071966 35 H 4.668058 2.763152 2.160246 1.090904 2.156671 36 H 7.949401 5.589767 5.831164 4.936145 5.689940 37 H 8.693933 6.473162 6.819184 6.306561 7.019693 38 H 10.289551 8.244600 8.546389 8.258118 8.817738 39 H 8.968387 7.140481 6.897732 7.035631 7.153924 40 H 7.084272 4.987925 4.576861 4.571982 4.740639 41 H 4.408648 3.872768 2.715818 3.790645 3.676149 42 H 5.399305 6.150210 5.411717 6.115710 6.044747 43 H 4.481030 5.048622 4.676077 5.087674 5.451185 44 H 2.668513 1.087689 2.178457 2.673446 4.141072 45 H 3.285393 1.088081 2.157791 2.834217 4.199629 46 H 6.142010 4.163910 2.764142 2.154279 1.088135 47 H 6.755826 4.692156 3.500702 2.167462 1.089137 48 H 5.798843 4.233617 2.798080 2.164219 1.088910 16 17 18 19 20 16 C 0.000000 17 C 2.425560 0.000000 18 C 2.222970 1.367187 0.000000 19 C 7.719380 6.602991 5.689055 0.000000 20 C 3.586037 2.531425 1.466401 4.222742 0.000000 21 C 4.714403 3.019219 2.497093 3.710465 1.397737 22 C 5.964496 4.395774 3.764688 2.447779 2.416822 23 C 6.307972 5.199519 4.260982 1.428079 2.794666 24 C 5.519661 4.936707 3.752954 2.449464 2.416637 25 C 4.138850 3.759356 2.478446 3.713192 1.397222 26 C 3.836270 6.194442 5.735024 10.294048 6.754125 27 C 4.836826 7.202030 6.555299 10.588251 7.397293 28 C 6.079065 8.477689 7.898293 11.935107 8.773217 29 C 6.521343 8.907838 8.518357 12.944799 9.538803 30 C 5.822128 8.121253 7.910902 12.713565 9.056302 31 C 4.492233 6.768690 6.558884 11.451058 7.720746 32 H 7.017602 8.424955 7.640934 9.951090 7.919114 33 H 5.498934 7.240407 7.046117 11.444802 8.027473 34 H 2.531971 4.279548 3.269233 7.120811 3.856712 35 H 2.115652 4.250655 4.323146 9.779899 5.689645 36 H 3.480769 1.076242 2.205627 6.600037 2.932182 37 H 4.825270 2.723736 2.721623 4.573031 2.154157 38 H 6.853523 5.056862 4.637245 2.663607 3.397473 39 H 6.157087 5.874814 4.619918 2.667171 3.396976 40 H 3.750425 4.026170 2.672795 4.585967 2.141582 41 H 4.862112 7.126728 6.302486 9.862963 6.963723 42 H 7.579354 9.967748 9.591100 13.970078 10.608459 43 H 6.462542 8.660996 8.593632 13.578204 9.809659 44 H 3.059394 4.678169 4.610840 9.549217 5.752968 45 H 2.612509 3.915665 3.438442 7.855871 4.300937 46 H 2.743843 4.789917 4.151852 8.490529 5.028349 47 H 2.704584 4.530880 4.403260 9.389956 5.568387 48 H 3.427670 5.715012 5.381767 10.166219 6.484702 21 22 23 24 25 21 C 0.000000 22 C 1.381020 0.000000 23 C 2.405336 1.397894 0.000000 24 C 2.778411 2.416555 1.396581 0.000000 25 C 2.405884 2.779723 2.406194 1.382505 0.000000 26 C 8.028302 9.071707 9.030485 7.920923 6.706845 27 C 8.734508 9.652968 9.417475 8.192956 7.095690 28 C 10.110874 11.035098 10.783598 9.541528 8.463387 29 C 10.833480 11.854819 11.732578 10.550822 9.395229 30 C 10.280300 11.394633 11.432293 10.348469 9.112155 31 C 8.921867 10.054477 10.145587 9.110250 7.847183 32 H 8.822386 9.372140 9.095555 8.217284 7.592287 33 H 9.002201 10.045254 10.221157 9.375194 8.252062 34 H 5.193579 6.064900 5.880869 4.740356 3.567245 35 H 6.798042 8.061189 8.381507 7.515310 6.142884 36 H 2.913584 4.237444 5.268178 5.283271 4.288643 37 H 1.081431 2.127284 3.380291 3.859677 3.390517 38 H 2.142024 1.080611 2.148460 3.394078 3.860303 39 H 3.859049 3.394444 2.147480 1.080655 2.142631 40 H 3.382500 3.859617 3.386873 2.139187 1.079942 41 H 8.323683 9.130115 8.761604 7.480750 6.481234 42 H 11.909105 12.922261 12.775026 11.574159 10.437520 43 H 10.981470 12.146198 12.269867 11.236943 9.970804 44 H 6.711294 7.881761 8.218401 7.458773 6.211641 45 H 5.291364 6.341469 6.565036 5.796601 4.628337 46 H 6.378538 7.353922 7.228940 6.073519 4.853108 47 H 6.760540 7.904018 8.052395 7.086492 5.786107 48 H 7.790559 8.878767 8.866602 7.748292 6.477603 26 27 28 29 30 26 C 0.000000 27 C 1.390765 0.000000 28 C 2.398982 1.382694 0.000000 29 C 2.815131 2.423824 1.382638 0.000000 30 C 2.436536 2.783128 2.378369 1.387486 0.000000 31 C 1.389500 2.373384 2.712954 2.384924 1.380045 32 H 5.213514 5.205892 5.825794 6.414501 6.414327 33 H 3.294140 4.148783 4.563942 4.303723 3.472236 34 H 3.182967 3.588737 4.970899 5.852815 5.615716 35 H 2.705106 3.939082 4.876656 4.941877 4.027058 36 H 7.237336 8.270557 9.538910 9.932996 9.097628 37 H 8.329148 9.171857 10.529282 11.135865 10.460347 38 H 10.050091 10.677941 12.060578 12.847658 12.339169 39 H 8.145746 8.236662 9.538928 10.643550 10.580590 40 H 5.883436 6.152764 7.502822 8.490523 8.303816 41 H 2.140014 1.078456 2.143382 3.396735 3.861487 42 H 3.894800 3.394094 2.138398 1.079970 2.159633 43 H 3.399366 3.862819 3.373731 2.160689 1.080330 44 H 2.877144 4.169606 5.146535 5.206538 4.238870 45 H 3.446896 4.434790 5.672196 6.127205 5.455328 46 H 3.362820 3.627858 4.734738 5.495219 5.327383 47 H 3.998619 4.623791 5.535209 5.915997 5.445029 48 H 2.661238 3.044812 3.804306 4.218511 3.949896 31 32 33 34 35 31 C 0.000000 32 H 5.839938 0.000000 33 H 2.875650 4.148654 0.000000 34 H 4.418421 5.242537 5.152302 0.000000 35 H 2.791757 7.031390 4.431560 3.530191 0.000000 36 H 7.749250 9.268101 8.090941 5.314239 5.190578 37 H 9.085234 9.267116 9.083579 5.739734 6.819873 38 H 10.985112 10.182728 10.855934 7.093402 8.934008 39 H 9.413304 8.231351 9.738405 4.995457 8.046113 40 H 7.094808 7.081946 7.713403 2.745031 5.588455 41 H 3.357465 5.074913 4.834380 3.145496 4.419311 42 H 3.377047 7.113437 5.076580 6.901503 5.940598 43 H 2.128036 7.110737 3.741808 6.533430 4.514972 44 H 2.951196 5.149376 2.584675 3.518338 2.464960 45 H 4.134067 4.646760 3.734226 2.358502 3.246008 46 H 4.352162 7.413862 6.337940 2.612866 3.053847 47 H 4.496888 8.582351 6.689997 3.911072 2.515343 48 H 3.196682 7.624054 5.727307 3.696434 2.481369 36 37 38 39 40 36 H 0.000000 37 H 2.272430 0.000000 38 H 4.693053 2.453473 0.000000 39 H 6.298115 4.940283 4.284302 0.000000 40 H 4.758867 4.281515 4.940214 2.471212 0.000000 41 H 8.200377 8.872701 10.178887 7.419776 5.486776 42 H 10.988005 12.214441 13.919674 11.628954 9.513922 43 H 9.583530 11.075706 13.056366 11.523801 9.209508 44 H 5.542151 6.715960 8.688004 8.000502 5.793275 45 H 4.817102 5.475214 7.190778 6.325576 4.274250 46 H 5.806663 6.819013 8.376554 6.298153 3.975115 47 H 5.431980 6.951665 8.831597 7.499237 5.126632 48 H 6.718535 8.081334 9.869299 8.003782 5.632198 41 42 43 44 45 41 H 0.000000 42 H 4.275963 0.000000 43 H 4.941211 2.522241 0.000000 44 H 4.626208 6.216231 4.692459 0.000000 45 H 4.472602 7.184646 6.120649 1.769846 0.000000 46 H 3.397477 6.448585 6.188516 4.649394 4.311667 47 H 4.742979 6.820816 6.067928 4.783624 4.895573 48 H 3.328641 5.109584 4.705012 4.427615 4.764005 46 47 48 46 H 0.000000 47 H 1.771792 0.000000 48 H 1.767421 1.769162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397484 0.0704848 0.0655033 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.4890371738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.4492212272 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000139 -0.000493 0.000481 Rot= 1.000000 -0.000005 -0.000042 -0.000028 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53869556 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000114070 -0.000073305 0.000025211 2 9 -0.000009123 -0.000007272 0.000120739 3 9 -0.000011952 -0.000015433 0.000008871 4 8 0.000192915 0.000341606 -0.000272759 5 7 -0.000009278 -0.000208815 -0.000444056 6 7 -0.000005684 -0.000000783 -0.000005992 7 7 0.000009487 0.000104112 0.000186698 8 7 0.000020264 0.000084758 -0.000112827 9 7 -0.000208593 -0.000098246 0.000000609 10 6 0.000112919 0.000007315 -0.000092500 11 6 -0.000168713 0.000129116 0.000095749 12 6 -0.000148598 0.000094313 0.000453099 13 6 -0.000125857 -0.000166371 -0.000048562 14 6 -0.000060017 0.000347057 -0.000040057 15 6 -0.000050867 -0.000053396 -0.000055934 16 6 0.000162005 -0.000071256 -0.000036280 17 6 -0.000178683 -0.000020424 0.000196398 18 6 -0.000004720 -0.000028616 0.000083987 19 6 0.000344993 0.000198497 -0.000078454 20 6 -0.000011833 -0.000041154 -0.000061012 21 6 -0.000131013 0.000112269 0.000161656 22 6 -0.000056990 -0.000070687 0.000147340 23 6 -0.000178509 -0.000071093 0.000093481 24 6 0.000121064 -0.000080956 -0.000114483 25 6 -0.000015054 -0.000079667 -0.000124586 26 6 -0.000013294 0.000004090 0.000017233 27 6 0.000117245 -0.000140247 0.000123630 28 6 0.000007968 0.000008775 -0.000089230 29 6 -0.000020673 0.000062386 -0.000212791 30 6 -0.000129895 0.000142851 -0.000003340 31 6 0.000040617 0.000003972 -0.000078888 32 1 -0.000170541 -0.000023984 -0.000020467 33 1 0.000214022 -0.000143045 -0.000050136 34 1 -0.000133192 -0.000272322 0.000349295 35 1 0.000239052 -0.000134479 -0.000028773 36 1 0.000176436 -0.000033405 -0.000169825 37 1 0.000160279 0.000048607 -0.000092684 38 1 0.000062201 0.000019326 -0.000168925 39 1 -0.000150092 0.000080289 0.000074187 40 1 -0.000023994 0.000060976 0.000118590 41 1 -0.000150017 0.000179856 -0.000061001 42 1 0.000013664 -0.000065873 0.000234428 43 1 0.000170417 -0.000157808 0.000069349 44 1 0.000159263 -0.000030837 -0.000071360 45 1 -0.000094136 -0.000024013 -0.000167677 46 1 -0.000116490 0.000085008 -0.000064825 47 1 0.000211345 0.000101260 -0.000021034 48 1 -0.000044281 -0.000102949 0.000227910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453099 RMS 0.000136909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459681 RMS 0.000083455 Search for a local minimum. Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -2.51D-05 DEPred=-1.96D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 1.0091D+00 1.1791D-01 Trust test= 1.28D+00 RLast= 3.93D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00180 0.00385 0.00406 0.00662 0.00796 Eigenvalues --- 0.00978 0.01166 0.01262 0.01343 0.01527 Eigenvalues --- 0.01645 0.01754 0.01810 0.01821 0.02035 Eigenvalues --- 0.02116 0.02122 0.02150 0.02155 0.02176 Eigenvalues --- 0.02178 0.02181 0.02199 0.02213 0.02219 Eigenvalues --- 0.02222 0.02263 0.02276 0.02316 0.02329 Eigenvalues --- 0.02359 0.02383 0.02471 0.02499 0.02793 Eigenvalues --- 0.03151 0.03599 0.04623 0.04963 0.05230 Eigenvalues --- 0.05379 0.05545 0.05622 0.05737 0.05837 Eigenvalues --- 0.07395 0.08181 0.09261 0.09689 0.12842 Eigenvalues --- 0.15741 0.15863 0.15988 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16007 0.16042 0.16159 0.16322 0.17317 Eigenvalues --- 0.18762 0.19321 0.21095 0.22007 0.22418 Eigenvalues --- 0.22938 0.23042 0.23329 0.23454 0.23766 Eigenvalues --- 0.23914 0.24136 0.24625 0.24944 0.24990 Eigenvalues --- 0.25004 0.25122 0.25253 0.25557 0.26068 Eigenvalues --- 0.26773 0.27318 0.29338 0.29805 0.29968 Eigenvalues --- 0.31655 0.31953 0.34073 0.34948 0.35741 Eigenvalues --- 0.37805 0.38446 0.39881 0.41994 0.42482 Eigenvalues --- 0.42820 0.43288 0.44230 0.45745 0.45896 Eigenvalues --- 0.46185 0.46599 0.46663 0.47206 0.47320 Eigenvalues --- 0.47683 0.47847 0.48512 0.49190 0.49690 Eigenvalues --- 0.49855 0.50517 0.50649 0.51617 0.52513 Eigenvalues --- 0.52727 0.54541 0.54844 0.58182 0.59565 Eigenvalues --- 0.60895 0.61980 0.62359 0.63051 0.63731 Eigenvalues --- 0.64991 0.66344 0.67815 0.68893 0.75079 Eigenvalues --- 0.78804 1.22813 1.38391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.26831323D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23557 -0.53131 -0.32605 -0.16806 -0.33996 RFO-DIIS coefs: 0.07457 0.04990 0.00533 Iteration 1 RMS(Cart)= 0.01790966 RMS(Int)= 0.00012256 Iteration 2 RMS(Cart)= 0.00023582 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27722 0.00014 0.00082 0.00015 0.00097 3.27818 R2 3.23789 0.00002 -0.00054 0.00044 -0.00010 3.23779 R3 2.56632 0.00007 0.00091 -0.00035 0.00057 2.56689 R4 2.53122 -0.00001 0.00107 -0.00062 0.00045 2.53167 R5 2.64691 0.00002 0.00139 -0.00088 0.00052 2.64742 R6 1.83016 0.00044 -0.00040 0.00028 -0.00012 1.83004 R7 2.54734 -0.00002 0.00017 -0.00020 -0.00003 2.54731 R8 2.54407 -0.00000 0.00008 -0.00009 -0.00000 2.54406 R9 2.71733 -0.00005 0.00074 -0.00068 0.00006 2.71740 R10 2.49107 -0.00001 0.00007 -0.00002 0.00005 2.49112 R11 2.56354 -0.00007 0.00010 -0.00023 -0.00013 2.56341 R12 2.48322 0.00001 0.00045 -0.00027 0.00018 2.48340 R13 2.45684 -0.00011 -0.00026 -0.00010 -0.00036 2.45648 R14 2.60026 0.00005 0.00010 -0.00002 0.00008 2.60035 R15 2.18959 -0.00009 -0.00012 -0.00008 -0.00020 2.18938 R16 2.03554 -0.00017 -0.00061 -0.00005 -0.00066 2.03488 R17 2.03688 -0.00021 -0.00077 -0.00001 -0.00078 2.03610 R18 2.92382 -0.00016 0.00221 -0.00217 0.00004 2.92386 R19 2.05543 -0.00015 -0.00083 0.00004 -0.00079 2.05464 R20 2.05617 -0.00016 -0.00114 0.00018 -0.00096 2.05521 R21 2.95193 -0.00024 -0.00086 -0.00089 -0.00175 2.95019 R22 2.86673 -0.00012 0.00097 -0.00132 -0.00034 2.86639 R23 2.88945 -0.00008 0.00173 -0.00141 0.00033 2.88978 R24 2.83273 -0.00003 0.00086 -0.00049 0.00037 2.83310 R25 2.06151 -0.00026 -0.00132 0.00023 -0.00109 2.06042 R26 2.05628 -0.00016 -0.00042 -0.00012 -0.00055 2.05573 R27 2.05817 -0.00023 -0.00101 0.00001 -0.00100 2.05717 R28 2.05774 -0.00025 -0.00117 0.00009 -0.00108 2.05666 R29 2.58361 -0.00004 -0.00034 0.00011 -0.00023 2.58337 R30 2.03380 -0.00023 -0.00059 -0.00016 -0.00075 2.03305 R31 2.77110 -0.00011 -0.00005 -0.00045 -0.00051 2.77059 R32 2.69868 -0.00000 0.00171 -0.00134 0.00037 2.69905 R33 2.64134 0.00003 -0.00053 0.00045 -0.00008 2.64126 R34 2.64037 -0.00007 0.00027 -0.00049 -0.00023 2.64014 R35 2.60975 0.00001 -0.00010 0.00014 0.00004 2.60979 R36 2.04361 -0.00015 -0.00058 -0.00004 -0.00062 2.04299 R37 2.64164 -0.00001 0.00039 -0.00032 0.00008 2.64172 R38 2.04206 -0.00018 -0.00079 0.00002 -0.00076 2.04130 R39 2.63916 0.00002 0.00028 -0.00011 0.00017 2.63933 R40 2.61256 -0.00007 -0.00004 -0.00012 -0.00016 2.61239 R41 2.04214 -0.00018 -0.00083 0.00003 -0.00080 2.04134 R42 2.04079 -0.00012 -0.00063 0.00011 -0.00052 2.04028 R43 2.62817 -0.00006 -0.00011 -0.00013 -0.00025 2.62792 R44 2.62577 -0.00010 0.00004 -0.00034 -0.00030 2.62548 R45 2.61291 0.00004 0.00009 0.00005 0.00014 2.61305 R46 2.03799 -0.00024 -0.00105 0.00006 -0.00099 2.03699 R47 2.61281 -0.00000 -0.00054 0.00032 -0.00022 2.61258 R48 2.62197 0.00001 0.00018 -0.00004 0.00014 2.62211 R49 2.04085 -0.00024 -0.00107 0.00005 -0.00102 2.03983 R50 2.60791 -0.00006 -0.00042 0.00013 -0.00029 2.60762 R51 2.04153 -0.00024 -0.00100 0.00005 -0.00095 2.04058 A1 1.56070 -0.00001 -0.00036 0.00027 -0.00008 1.56061 A2 1.86473 -0.00004 0.00021 -0.00098 -0.00077 1.86396 A3 1.91593 -0.00004 0.00023 -0.00023 0.00000 1.91594 A4 2.11903 -0.00004 -0.00060 0.00032 -0.00027 2.11876 A5 2.24465 0.00008 0.00100 -0.00016 0.00084 2.24549 A6 1.78095 0.00001 -0.00003 -0.00006 -0.00009 1.78086 A7 1.78378 -0.00003 0.00015 -0.00032 -0.00018 1.78360 A8 1.96009 -0.00002 -0.00075 0.00032 -0.00042 1.95967 A9 2.01594 0.00003 -0.00003 0.00022 0.00020 2.01614 A10 2.11966 -0.00002 -0.00033 0.00006 -0.00028 2.11938 A11 2.14756 -0.00001 0.00034 -0.00029 0.00005 2.14761 A12 1.92813 0.00003 -0.00029 0.00034 0.00005 1.92818 A13 2.13660 0.00000 -0.00043 0.00025 -0.00018 2.13643 A14 2.21837 -0.00003 0.00080 -0.00065 0.00015 2.21852 A15 1.97520 -0.00020 0.00226 -0.00301 -0.00075 1.97444 A16 1.88753 0.00001 -0.00123 0.00006 -0.00117 1.88635 A17 1.87710 0.00016 -0.00057 0.00225 0.00169 1.87879 A18 1.92542 0.00007 0.00221 -0.00151 0.00069 1.92611 A19 1.89678 -0.00003 -0.00252 0.00157 -0.00095 1.89584 A20 1.90006 -0.00000 -0.00027 0.00085 0.00058 1.90064 A21 1.92119 -0.00002 -0.00024 0.00012 -0.00012 1.92107 A22 1.92588 0.00001 0.00154 -0.00003 0.00151 1.92738 A23 1.86203 0.00007 -0.00061 0.00112 0.00051 1.86254 A24 1.90317 -0.00000 -0.00074 0.00018 -0.00056 1.90261 A25 1.93838 -0.00008 0.00091 -0.00172 -0.00081 1.93757 A26 1.91310 0.00003 -0.00083 0.00033 -0.00050 1.91261 A27 1.93806 0.00007 0.00147 -0.00084 0.00063 1.93869 A28 1.91938 -0.00006 0.00267 -0.00147 0.00120 1.92058 A29 1.87980 -0.00001 -0.00127 0.00079 -0.00047 1.87932 A30 1.91749 -0.00005 -0.00081 -0.00066 -0.00148 1.91601 A31 1.91420 -0.00002 -0.00042 -0.00001 -0.00043 1.91376 A32 1.89404 0.00007 -0.00170 0.00229 0.00059 1.89463 A33 1.91374 0.00002 0.00130 -0.00084 0.00046 1.91420 A34 1.93093 0.00000 0.00109 -0.00070 0.00039 1.93133 A35 1.92667 0.00005 0.00019 0.00021 0.00040 1.92707 A36 1.90121 -0.00002 -0.00129 0.00071 -0.00058 1.90063 A37 1.89461 -0.00003 -0.00122 0.00065 -0.00057 1.89404 A38 1.89607 -0.00003 -0.00016 0.00001 -0.00014 1.89592 A39 1.98494 0.00000 0.00043 -0.00034 0.00008 1.98503 A40 2.14112 0.00009 -0.00262 0.00158 -0.00106 2.14006 A41 2.15710 -0.00009 0.00220 -0.00124 0.00095 2.15805 A42 1.92967 -0.00003 0.00016 -0.00038 -0.00023 1.92944 A43 2.10824 0.00010 0.00148 0.00019 0.00166 2.10990 A44 2.24506 -0.00007 -0.00167 0.00013 -0.00154 2.24352 A45 1.98933 0.00006 0.00051 0.00013 0.00064 1.98997 A46 2.08488 -0.00004 0.00179 -0.00133 0.00046 2.08534 A47 2.20894 -0.00002 -0.00231 0.00120 -0.00111 2.20782 A48 2.11760 0.00003 -0.00275 0.00178 -0.00097 2.11663 A49 2.09193 -0.00009 0.00224 -0.00198 0.00025 2.09218 A50 2.07365 0.00006 0.00051 0.00021 0.00072 2.07437 A51 2.10937 -0.00005 -0.00019 -0.00017 -0.00037 2.10900 A52 2.09656 -0.00003 -0.00141 0.00031 -0.00109 2.09547 A53 2.07714 0.00008 0.00159 -0.00017 0.00142 2.07856 A54 2.09254 -0.00003 0.00007 -0.00028 -0.00020 2.09234 A55 2.10253 0.00003 -0.00014 0.00038 0.00023 2.10277 A56 2.08809 -0.00001 0.00007 -0.00011 -0.00004 2.08805 A57 2.09492 0.00004 -0.00020 0.00005 -0.00015 2.09477 A58 2.09892 -0.00007 0.00030 -0.00045 -0.00016 2.09876 A59 2.08935 0.00003 -0.00010 0.00040 0.00030 2.08965 A60 2.09357 -0.00000 0.00003 -0.00009 -0.00006 2.09350 A61 2.08836 -0.00001 0.00014 -0.00007 0.00007 2.08842 A62 2.10126 0.00001 -0.00017 0.00017 -0.00000 2.10126 A63 2.10787 -0.00002 -0.00033 -0.00007 -0.00040 2.10747 A64 2.07876 -0.00002 0.00081 -0.00062 0.00019 2.07895 A65 2.09652 0.00004 -0.00048 0.00070 0.00021 2.09674 A66 2.10051 0.00014 -0.00012 0.00072 0.00059 2.10111 A67 2.13675 -0.00019 0.00047 -0.00117 -0.00070 2.13604 A68 2.04592 0.00005 -0.00034 0.00046 0.00011 2.04603 A69 2.09021 -0.00002 0.00031 -0.00040 -0.00008 2.09012 A70 2.08767 -0.00000 0.00036 -0.00019 0.00018 2.08784 A71 2.10527 0.00003 -0.00067 0.00058 -0.00009 2.10518 A72 2.07185 0.00000 -0.00001 -0.00010 -0.00011 2.07174 A73 2.07423 0.00003 0.00022 -0.00005 0.00017 2.07440 A74 2.13710 -0.00003 -0.00021 0.00015 -0.00006 2.13704 A75 2.06498 0.00001 0.00011 -0.00006 0.00005 2.06503 A76 2.09498 -0.00003 0.00003 -0.00010 -0.00007 2.09492 A77 2.12320 0.00002 -0.00013 0.00014 0.00001 2.12321 A78 2.07742 -0.00001 -0.00005 -0.00007 -0.00012 2.07730 A79 2.12447 -0.00001 0.00091 -0.00049 0.00042 2.12490 A80 2.08128 0.00001 -0.00086 0.00056 -0.00030 2.08097 A81 2.07677 -0.00012 -0.00006 -0.00058 -0.00065 2.07612 A82 2.05543 0.00012 0.00000 0.00059 0.00059 2.05601 A83 2.15071 0.00000 0.00018 -0.00008 0.00010 2.15081 A84 3.13922 0.00046 -0.01329 0.01575 0.00246 3.14168 A85 3.14237 -0.00001 0.00303 0.00070 0.00373 3.14610 D1 -0.00179 0.00005 -0.00016 0.00391 0.00376 0.00197 D2 3.13333 0.00006 -0.00564 0.00534 -0.00028 3.13305 D3 0.00634 -0.00004 0.00085 -0.00342 -0.00257 0.00378 D4 -3.11479 0.00001 0.00252 -0.00065 0.00188 -3.11291 D5 1.14072 0.00009 0.00007 0.00158 0.00164 1.14236 D6 -0.96065 0.00010 0.00015 0.00129 0.00144 -0.95921 D7 -3.03767 0.00003 0.00066 0.00025 0.00091 -3.03676 D8 0.00786 0.00001 -0.00473 0.00378 -0.00095 0.00691 D9 3.06606 0.00008 0.00311 0.00293 0.00604 3.07210 D10 -0.00984 -0.00006 0.00468 -0.00573 -0.00105 -0.01089 D11 -3.13814 -0.00006 -0.00230 -0.00108 -0.00339 -3.14153 D12 -3.06033 -0.00013 -0.00379 -0.00483 -0.00862 -3.06895 D13 0.09455 -0.00013 -0.01077 -0.00019 -0.01096 0.08359 D14 -1.40904 -0.00001 0.00260 -0.00256 0.00004 -1.40900 D15 2.73558 0.00002 -0.00082 0.00131 0.00049 2.73607 D16 0.68617 -0.00007 0.00046 -0.00093 -0.00047 0.68570 D17 1.63207 0.00006 0.01199 -0.00358 0.00841 1.64048 D18 -0.50650 0.00010 0.00857 0.00029 0.00887 -0.49763 D19 -2.55591 0.00001 0.00985 -0.00194 0.00791 -2.54800 D20 -0.00369 0.00003 0.00347 -0.00077 0.00270 -0.00099 D21 3.13005 -0.00002 0.00157 -0.00194 -0.00037 3.12968 D22 -0.00192 -0.00007 -0.00082 -0.00251 -0.00332 -0.00524 D23 -3.13552 -0.00001 0.00112 -0.00132 -0.00020 -3.13572 D24 0.00693 0.00007 -0.00233 0.00480 0.00248 0.00940 D25 3.13445 0.00008 0.00504 -0.00010 0.00495 3.13940 D26 -0.00331 -0.00005 -0.00058 -0.00327 -0.00386 -0.00716 D27 -3.13836 -0.00005 0.00494 -0.00472 0.00024 -3.13813 D28 0.00845 0.00001 0.00127 0.00056 0.00183 0.01028 D29 3.14156 0.00000 -0.00045 0.00086 0.00042 -3.14121 D30 1.20645 0.00004 -0.00097 0.00208 0.00111 1.20755 D31 -2.96173 0.00003 0.00031 0.00223 0.00254 -2.95919 D32 -0.85175 0.00002 -0.00063 0.00167 0.00105 -0.85070 D33 -2.95939 -0.00003 0.00060 -0.00103 -0.00043 -2.95982 D34 -0.84439 -0.00004 0.00188 -0.00087 0.00101 -0.84338 D35 1.26560 -0.00005 0.00094 -0.00143 -0.00049 1.26511 D36 -0.87749 -0.00001 0.00004 0.00007 0.00011 -0.87738 D37 1.23752 -0.00002 0.00131 0.00023 0.00154 1.23906 D38 -2.93568 -0.00003 0.00038 -0.00033 0.00005 -2.93564 D39 -0.95979 -0.00000 -0.00482 0.00106 -0.00376 -0.96355 D40 1.16629 -0.00006 -0.00308 -0.00132 -0.00440 1.16189 D41 -3.05591 -0.00002 -0.00437 0.00107 -0.00330 -3.05922 D42 -3.07194 0.00002 -0.00501 0.00081 -0.00420 -3.07614 D43 -0.94585 -0.00004 -0.00327 -0.00157 -0.00484 -0.95069 D44 1.11513 0.00000 -0.00457 0.00082 -0.00375 1.11138 D45 1.08587 0.00010 -0.00515 0.00261 -0.00254 1.08334 D46 -3.07123 0.00004 -0.00340 0.00022 -0.00318 -3.07441 D47 -1.01025 0.00008 -0.00470 0.00262 -0.00208 -1.01233 D48 0.06096 0.00005 0.00953 -0.00340 0.00613 0.06709 D49 -3.08266 0.00007 0.00792 -0.00232 0.00560 -3.07707 D50 2.15471 0.00003 0.00938 -0.00353 0.00584 2.16055 D51 -0.98892 0.00004 0.00776 -0.00245 0.00531 -0.98360 D52 -2.02435 -0.00001 0.00849 -0.00419 0.00430 -2.02005 D53 1.11521 0.00000 0.00688 -0.00311 0.00377 1.11898 D54 1.01905 -0.00004 -0.00306 -0.00391 -0.00697 1.01208 D55 3.11640 -0.00005 -0.00313 -0.00401 -0.00714 3.10926 D56 -1.06746 -0.00005 -0.00249 -0.00431 -0.00680 -1.07426 D57 -1.10814 0.00002 -0.00684 -0.00105 -0.00789 -1.11603 D58 0.98922 0.00001 -0.00691 -0.00116 -0.00807 0.98115 D59 3.08854 0.00001 -0.00627 -0.00145 -0.00773 3.08082 D60 3.09461 -0.00002 -0.00399 -0.00345 -0.00744 3.08717 D61 -1.09122 -0.00002 -0.00406 -0.00355 -0.00761 -1.09883 D62 1.00810 -0.00003 -0.00342 -0.00385 -0.00727 1.00083 D63 2.30126 0.00000 0.01871 -0.00043 0.01828 2.31955 D64 -0.84744 0.00001 0.01270 0.00114 0.01384 -0.83360 D65 -1.84364 0.00002 0.02176 -0.00288 0.01888 -1.82476 D66 1.29084 0.00003 0.01575 -0.00131 0.01444 1.30528 D67 0.24911 0.00001 0.01972 -0.00189 0.01783 0.26694 D68 -2.89960 0.00002 0.01371 -0.00032 0.01339 -2.88621 D69 -0.00963 0.00002 -0.00137 0.00239 0.00103 -0.00861 D70 3.14115 0.00003 0.00047 0.00208 0.00254 -3.13949 D71 3.10946 -0.00003 -0.00316 -0.00065 -0.00380 3.10566 D72 -0.02294 -0.00002 -0.00133 -0.00096 -0.00228 -0.02522 D73 2.93546 -0.00012 -0.03234 -0.00464 -0.03697 2.89848 D74 -0.20684 -0.00012 -0.03270 -0.00372 -0.03641 -0.24326 D75 -0.21578 -0.00013 -0.03427 -0.00430 -0.03857 -0.25435 D76 2.92511 -0.00013 -0.03463 -0.00338 -0.03801 2.88710 D77 3.13439 -0.00003 -0.00101 -0.00134 -0.00235 3.13204 D78 -0.02363 -0.00006 -0.00159 -0.00342 -0.00502 -0.02865 D79 -0.00650 -0.00004 -0.00066 -0.00225 -0.00290 -0.00941 D80 3.11866 -0.00006 -0.00124 -0.00433 -0.00557 3.11309 D81 -3.13700 0.00003 0.00062 0.00143 0.00205 -3.13496 D82 -0.00383 0.00004 0.00058 0.00195 0.00253 -0.00131 D83 0.00390 0.00003 0.00026 0.00233 0.00259 0.00649 D84 3.13707 0.00004 0.00022 0.00285 0.00307 3.14014 D85 0.00441 0.00002 0.00061 0.00056 0.00117 0.00557 D86 3.13866 -0.00001 0.00051 -0.00087 -0.00036 3.13830 D87 -3.12093 0.00004 0.00121 0.00262 0.00383 -3.11711 D88 0.01332 0.00002 0.00111 0.00119 0.00230 0.01562 D89 3.14023 -0.00001 -0.00034 0.00036 0.00001 3.14024 D90 0.00036 0.00001 -0.00016 0.00108 0.00092 0.00127 D91 0.00592 0.00002 -0.00024 0.00177 0.00153 0.00744 D92 -3.13396 0.00003 -0.00006 0.00249 0.00243 -3.13152 D93 3.14040 0.00000 -0.00005 -0.00028 -0.00032 3.14008 D94 0.00125 -0.00001 0.00105 -0.00136 -0.00031 0.00094 D95 -0.00292 -0.00001 -0.00023 -0.00100 -0.00123 -0.00415 D96 3.14112 -0.00002 0.00086 -0.00208 -0.00122 3.13990 D97 0.00075 -0.00001 0.00018 -0.00072 -0.00055 0.00021 D98 -3.13233 -0.00002 0.00021 -0.00124 -0.00103 -3.13336 D99 3.13988 0.00000 -0.00092 0.00037 -0.00055 3.13932 D100 0.00679 -0.00001 -0.00089 -0.00015 -0.00104 0.00576 D101 3.13502 -0.00001 -0.00041 -0.00029 -0.00069 3.13433 D102 -0.01610 -0.00001 -0.00001 -0.00075 -0.00076 -0.01686 D103 -0.00464 -0.00002 0.00112 -0.00131 -0.00019 -0.00483 D104 3.12743 -0.00002 0.00152 -0.00178 -0.00026 3.12717 D105 0.03315 0.00001 -0.00295 0.00177 -0.00117 0.03198 D106 -3.13425 -0.00001 0.00238 -0.00187 0.00051 -3.13374 D107 -3.11042 0.00002 -0.00451 0.00282 -0.00169 -3.11210 D108 0.00537 0.00000 0.00082 -0.00082 -0.00000 0.00536 D109 -3.14003 0.00001 -0.00156 0.00150 -0.00006 -3.14009 D110 -0.00132 0.00002 -0.00204 0.00226 0.00022 -0.00110 D111 0.01118 0.00001 -0.00196 0.00198 0.00002 0.01120 D112 -3.13329 0.00002 -0.00245 0.00274 0.00029 -3.13300 D113 -3.13772 0.00000 0.00048 -0.00025 0.00023 -3.13749 D114 -0.00410 -0.00001 0.00233 -0.00191 0.00042 -0.00368 D115 0.00676 -0.00001 0.00097 -0.00101 -0.00005 0.00671 D116 3.14038 -0.00002 0.00281 -0.00267 0.00014 3.14052 D117 -0.00600 -0.00001 0.00096 -0.00110 -0.00015 -0.00615 D118 3.12976 -0.00001 0.00121 -0.00081 0.00040 3.13016 D119 -3.13948 0.00000 -0.00092 0.00058 -0.00034 -3.13982 D120 -0.00372 0.00001 -0.00067 0.00087 0.00020 -0.00352 D121 3.11609 -0.00001 0.00338 -0.00156 0.00182 3.11791 D122 0.00001 0.00002 -0.00188 0.00206 0.00017 0.00018 D123 -0.01982 -0.00001 0.00313 -0.00184 0.00129 -0.01853 D124 -3.13590 0.00001 -0.00213 0.00177 -0.00036 -3.13626 Item Value Threshold Converged? Maximum Force 0.000460 0.000002 NO RMS Force 0.000083 0.000001 NO Maximum Displacement 0.110863 0.000006 NO RMS Displacement 0.017918 0.000004 NO Predicted change in Energy=-2.067191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.911884 8.047426 6.670784 2 9 0 -1.743239 11.015024 3.044781 3 9 0 2.283904 9.248720 -0.107216 4 8 0 1.179793 8.317034 4.440910 5 7 0 1.097165 11.257319 5.001473 6 7 0 2.354233 11.036727 5.435245 7 7 0 2.244398 12.955445 4.241559 8 7 0 -0.469521 7.324700 6.506932 9 7 0 3.569743 4.058451 12.070328 10 6 0 2.998378 12.081348 4.953986 11 6 0 1.055202 12.398055 4.287767 12 6 0 0.047276 10.301680 5.230133 13 6 0 0.060877 9.130405 4.219251 14 6 0 -1.253943 8.304247 4.380391 15 6 0 -1.248879 7.078554 3.465996 16 6 0 -1.417877 7.872473 5.806689 17 6 0 -2.179226 7.336024 8.046552 18 6 0 -0.875729 7.017466 7.785252 19 6 0 2.818579 4.559474 11.344367 20 6 0 0.072050 6.392357 8.712883 21 6 0 -0.191652 6.325169 10.083831 22 6 0 0.702368 5.724262 10.948072 23 6 0 1.891103 5.180157 10.453014 24 6 0 2.167849 5.249334 9.085784 25 6 0 1.264914 5.849909 8.228404 26 6 0 0.168602 9.642006 2.795372 27 6 0 1.200944 9.211004 1.969313 28 6 0 1.281750 9.679184 0.670727 29 6 0 0.365668 10.571674 0.145736 30 6 0 -0.664916 11.014040 0.962761 31 6 0 -0.741033 10.544256 2.257988 32 1 0 4.050900 12.222942 5.131950 33 1 0 0.145927 12.768461 3.843998 34 1 0 1.063987 7.913536 5.313613 35 1 0 -2.088197 8.954898 4.116796 36 1 0 -2.741501 7.171932 8.948971 37 1 0 -1.096258 6.762029 10.483360 38 1 0 0.494154 5.678246 12.007023 39 1 0 3.087492 4.829908 8.704679 40 1 0 1.472294 5.898282 7.169944 41 1 0 1.936161 8.521283 2.350987 42 1 0 0.466637 10.912598 -0.873454 43 1 0 -1.404588 11.718786 0.613124 44 1 0 -0.903232 10.827797 5.186688 45 1 0 0.181078 9.898092 6.231146 46 1 0 -0.385304 6.456724 3.691773 47 1 0 -2.153743 6.490117 3.607512 48 1 0 -1.192069 7.383457 2.422784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829105 0.000000 3 F 8.624418 5.410434 0.000000 4 O 4.667638 4.215737 4.772058 0.000000 5 N 5.400230 3.457635 5.616183 2.994384 0.000000 6 N 6.180167 4.743845 5.824155 3.124859 1.347976 7 N 7.521770 4.593339 5.714299 4.763190 2.185691 8 N 2.552316 5.217982 7.418231 2.823723 4.492928 9 N 9.331585 12.573073 13.299806 9.058444 10.387784 10 C 7.358744 5.221593 5.843801 4.211955 2.072653 11 C 6.351733 3.359920 5.544718 4.085793 1.346260 12 C 3.989206 2.913857 5.882050 2.417496 1.437984 13 C 4.002520 2.861119 4.865610 1.400956 2.491892 14 C 2.839124 3.061303 5.791977 2.434522 3.825453 15 C 3.738310 3.989687 5.473391 2.895295 5.032264 16 C 1.734740 4.196382 7.111365 2.968313 4.293134 17 C 1.713365 6.224374 9.490093 5.024544 5.948428 18 C 2.539446 6.261398 8.789358 4.135054 5.442250 19 C 8.175965 11.461563 12.386026 8.028861 9.383853 20 C 3.976593 7.536027 9.531277 4.814689 6.204295 21 C 4.691985 8.599441 10.887284 6.139295 7.198438 22 C 6.062599 9.820141 11.710784 7.020938 8.132197 23 C 6.752421 10.106237 11.323689 6.818457 8.202532 24 C 6.282136 9.221361 10.025956 5.653485 7.343286 25 C 4.970001 7.911848 9.059404 4.520959 6.299310 26 C 5.201047 2.366964 3.613058 2.342189 2.887619 27 C 6.353982 3.616535 2.342263 2.628387 3.659531 28 C 7.499992 4.070769 1.339704 4.010003 4.613019 29 C 7.725958 3.612272 2.343890 4.918813 4.958163 30 C 6.814043 2.344694 3.599548 4.772243 4.413083 31 C 5.515390 1.358338 4.052511 3.662682 3.378482 32 H 8.263371 6.275937 6.278306 4.896622 3.110306 33 H 6.295164 2.698562 5.707155 4.608729 2.127945 34 H 4.203260 4.758922 5.714568 0.968417 3.358484 35 H 2.832811 2.347835 6.086368 3.345397 4.028688 36 H 2.446561 7.115149 10.563250 6.083619 6.856273 37 H 4.414123 8.592962 11.391638 6.641510 7.420905 38 H 6.759405 10.668125 12.755637 8.042349 8.975935 39 H 7.105045 9.676056 9.890457 5.829159 7.680283 40 H 4.908055 7.316944 8.052403 3.658354 5.793295 41 H 6.510663 4.498676 2.587054 2.231947 3.900626 42 H 8.748665 4.499623 2.580324 5.957181 5.918713 43 H 7.241965 2.554001 4.497231 5.736103 5.072408 44 H 3.737336 2.308339 6.377832 3.346507 2.054357 45 H 3.631069 3.886315 6.709574 2.588846 2.049099 46 H 4.217635 4.800071 5.417770 2.543912 5.192181 47 H 3.519037 4.578205 6.411068 3.891611 5.936138 48 H 4.630780 3.725446 4.686416 3.251173 5.186235 6 7 8 9 10 6 N 0.000000 7 N 2.262395 0.000000 8 N 4.785524 6.648501 0.000000 9 N 9.705571 11.924875 7.611531 0.000000 10 C 1.318244 1.356496 6.087994 10.739444 0.000000 11 C 2.203951 1.314156 5.743553 11.680760 2.078481 12 C 2.429900 3.584284 3.280199 9.908277 3.457236 13 C 3.220588 4.404452 2.962326 9.983800 4.228098 14 C 4.647376 5.821625 2.469212 10.021470 5.716445 15 C 5.703287 6.880576 3.148853 10.313809 6.729134 16 C 4.937539 6.457438 1.299913 8.868838 6.159955 17 C 6.408305 8.100883 2.300793 7.744927 7.673959 18 C 5.666537 7.586339 1.376045 6.846887 6.976222 19 C 8.779985 11.012351 6.469842 1.158572 9.871570 20 C 6.125475 8.233223 2.455358 5.380837 7.420062 21 C 7.091520 9.166626 3.724309 4.819986 8.344172 22 C 7.832127 9.982244 4.863996 3.500888 9.034007 23 C 7.726054 9.958016 5.073773 2.586843 8.893358 24 C 6.845078 9.102556 4.232416 3.505854 8.027326 25 C 5.990946 8.206276 2.854250 4.825136 7.249658 26 C 3.700157 4.168845 4.421853 11.347627 4.314816 27 C 4.083629 4.502526 5.190239 11.584063 4.514191 28 C 5.068903 4.940792 6.532368 12.914273 5.202261 29 C 5.670059 5.097819 7.190632 13.960088 5.685908 30 C 5.396192 4.794130 6.662375 13.772821 5.521661 31 C 4.462977 4.319860 5.337864 12.527190 4.859450 32 H 2.092313 2.143083 6.805700 10.725274 1.076812 33 H 3.226079 2.143968 6.091348 12.460308 3.136984 34 H 3.381398 5.288054 2.030366 8.172741 4.608889 35 H 5.080109 5.898417 3.315179 10.919989 6.028998 36 H 7.297220 8.970392 3.338980 7.698599 8.544500 37 H 7.460724 9.406299 4.064650 5.621331 8.696849 38 H 8.681099 10.785333 5.821554 3.476634 9.849680 39 H 7.053472 9.308845 4.868924 3.486446 8.164498 40 H 5.494599 7.679527 2.498980 5.638974 6.743124 41 H 4.001861 4.830225 4.948838 10.819013 4.536295 42 H 6.586206 5.787661 8.259509 14.971643 6.460243 43 H 6.151975 5.292444 7.410756 14.652379 6.193597 44 H 3.273609 3.915065 3.768665 10.640303 4.104644 45 H 2.579254 4.190841 2.668649 8.926394 3.786149 46 H 5.614373 7.032139 2.947133 9.570490 6.684227 47 H 6.658386 7.845134 3.455396 10.501930 7.721347 48 H 5.915874 6.794432 4.147986 11.260800 6.785058 11 12 13 14 15 11 C 0.000000 12 C 2.509732 0.000000 13 C 3.416272 1.547240 0.000000 14 C 4.701063 2.530805 1.561171 0.000000 15 C 5.855013 3.896246 2.548125 1.529204 0.000000 16 C 5.376257 2.894847 2.507802 1.499210 2.477441 17 C 7.086194 4.656677 4.783942 3.903120 4.681168 18 C 6.701614 4.262234 4.249483 3.659499 4.335776 19 C 10.693383 8.833850 8.903123 8.894140 9.217305 20 C 7.524403 5.235740 5.262106 4.917730 5.453948 21 C 8.486987 6.279181 6.505876 6.129799 6.743965 22 C 9.435236 7.353689 7.569040 7.322426 7.850028 23 C 9.529273 7.543751 7.603551 7.518511 7.891883 24 C 8.681196 6.699931 6.571544 6.571292 6.826573 25 C 7.645313 5.503684 5.318333 5.213025 5.523519 26 C 3.257163 2.525460 1.516829 2.515058 3.005041 27 C 3.943826 3.626771 2.523582 3.558367 3.576176 28 C 4.530626 4.764411 3.792586 4.699127 4.580489 29 C 4.579034 5.101506 4.331706 5.069188 5.082595 30 C 3.991236 4.384647 3.831394 4.401150 4.700558 31 C 3.283753 3.084464 2.547271 3.128148 3.705169 32 H 3.117293 4.441834 5.130019 6.637950 7.571511 33 H 1.077456 2.831273 3.658347 4.709200 5.870554 34 H 4.600364 2.596903 1.919538 2.529103 3.075749 35 H 4.665353 2.759273 2.158662 1.090325 2.156076 36 H 7.965810 5.603781 5.836025 4.936283 5.683279 37 H 8.647481 6.436862 6.796119 6.296788 7.026157 38 H 10.249757 8.215965 8.529626 8.253317 8.828826 39 H 8.995341 7.159307 6.911855 7.044045 7.162704 40 H 7.122356 5.018313 4.598403 4.582865 4.745215 41 H 4.422281 3.876491 2.716272 3.787130 3.670040 42 H 5.402888 6.148402 5.410776 6.112837 6.039347 43 H 4.473810 5.043101 4.674554 5.086656 5.449300 44 H 2.666315 1.087269 2.178665 2.672343 4.139695 45 H 3.284909 1.087572 2.156737 2.832829 4.200074 46 H 6.142449 4.163816 2.761500 2.154546 1.087846 47 H 6.757499 4.690990 3.499983 2.167498 1.088606 48 H 5.802980 4.234762 2.801605 2.164233 1.088340 16 17 18 19 20 16 C 0.000000 17 C 2.425781 0.000000 18 C 2.222537 1.367063 0.000000 19 C 7.719417 6.600217 5.688315 0.000000 20 C 3.585609 2.530365 1.466133 4.222273 0.000000 21 C 4.710809 3.020394 2.496137 3.710542 1.397695 22 C 5.961885 4.395472 3.763801 2.447883 2.416552 23 C 6.307634 5.196768 4.260049 1.428275 2.794000 24 C 5.521843 4.932681 3.752471 2.449603 2.416181 25 C 4.141598 3.755490 2.478291 3.713263 1.397102 26 C 3.836169 6.197156 5.733911 10.292707 6.751776 27 C 4.834806 7.202356 6.553574 10.589859 7.395601 28 C 6.077031 8.477709 7.896577 11.937331 8.771709 29 C 6.520208 8.908918 8.516788 12.944986 9.536714 30 C 5.822374 8.124102 7.909705 12.711172 9.053589 31 C 4.493309 6.772638 6.557976 11.447740 7.717840 32 H 7.020640 8.437496 7.642556 9.941905 7.915178 33 H 5.501667 7.251149 7.046361 11.436173 8.022855 34 H 2.530704 4.280293 3.267176 7.120275 3.853954 35 H 2.115825 4.251121 4.322187 9.779264 5.688349 36 H 3.480901 1.075844 2.204361 6.593735 2.929086 37 H 4.817444 2.727695 2.719130 4.573678 2.153182 38 H 6.849426 5.057718 4.636102 2.663403 3.396982 39 H 6.160674 5.869588 4.619294 2.667096 3.396204 40 H 3.756193 4.021087 2.672899 4.585923 2.141367 41 H 4.859260 7.126059 6.300749 9.866888 6.962827 42 H 7.577471 9.967897 9.588910 13.970289 10.605948 43 H 6.462772 8.663978 8.591945 13.573889 9.805988 44 H 3.063201 4.690358 4.612148 9.542576 5.749639 45 H 2.615331 3.928222 3.439490 7.848713 4.296637 46 H 2.746529 4.791182 4.160711 8.510383 5.042307 47 H 2.699775 4.518992 4.400560 9.397355 5.570325 48 H 3.426506 5.709947 5.384244 10.181101 6.491966 21 22 23 24 25 21 C 0.000000 22 C 1.381041 0.000000 23 C 2.405248 1.397936 0.000000 24 C 2.778626 2.416880 1.396671 0.000000 25 C 2.406255 2.780079 2.406152 1.382419 0.000000 26 C 8.015786 9.060913 9.028543 7.928546 6.715634 27 C 8.724263 9.644899 9.417921 8.202067 7.104736 28 C 10.100835 11.027281 10.784512 9.551017 8.472433 29 C 10.821698 11.844883 11.731811 10.559338 9.403895 30 C 10.266616 11.382340 11.429450 10.355670 9.120420 31 C 8.907656 10.041580 10.142000 9.116831 7.855354 32 H 8.792275 9.341991 9.087313 8.234676 7.613494 33 H 8.975828 10.019892 10.213084 9.386254 8.266892 34 H 5.182135 6.055644 5.879534 4.748238 3.577001 35 H 6.791014 8.055471 8.380404 7.519041 6.147328 36 H 2.916615 4.237026 5.262161 5.274165 4.279991 37 H 1.081103 2.127904 3.380469 3.859516 3.389974 38 H 2.141847 1.080207 2.148140 3.393945 3.860246 39 H 3.858841 3.394334 2.147253 1.080233 2.142202 40 H 3.382556 3.859705 3.386687 2.139012 1.079668 41 H 8.315491 9.124443 8.764017 7.491116 6.490828 42 H 11.897056 12.912122 12.774148 11.582448 10.445663 43 H 10.966157 12.131972 12.265345 11.242868 9.978098 44 H 6.690442 7.862415 8.212085 7.466843 6.223525 45 H 5.267627 6.319969 6.557993 5.805788 4.642363 46 H 6.396343 7.373833 7.247484 6.088656 4.865436 47 H 6.769026 7.913768 8.058391 7.087112 5.783574 48 H 7.798234 8.889452 8.879475 7.761385 6.487971 26 27 28 29 30 26 C 0.000000 27 C 1.390635 0.000000 28 C 2.398874 1.382768 0.000000 29 C 2.814905 2.423745 1.382519 0.000000 30 C 2.436328 2.783077 2.378367 1.387559 0.000000 31 C 1.389343 2.373219 2.712821 2.384774 1.379892 32 H 5.214697 5.215006 5.834502 6.416382 6.409563 33 H 3.297704 4.157283 4.572022 4.307123 3.469436 34 H 3.182901 3.589780 4.972054 5.853230 5.615349 35 H 2.703964 3.936460 4.874066 4.940115 4.026627 36 H 7.241322 8.271416 9.539507 9.935275 9.102393 37 H 8.306581 9.152246 10.509638 11.113824 10.435873 38 H 10.033538 10.664687 12.047383 12.831690 12.320303 39 H 8.160644 8.253377 9.556180 10.659818 10.595346 40 H 5.903555 6.172060 7.521393 8.509096 8.322726 41 H 2.139571 1.077931 2.142957 3.396128 3.860908 42 H 3.894036 3.393516 2.137806 1.079431 2.159256 43 H 3.398551 3.862255 3.373382 2.160584 1.079828 44 H 2.876339 4.170501 5.146588 5.204509 4.234742 45 H 3.445327 4.435700 5.672536 6.125357 5.451323 46 H 3.355051 3.615123 4.721233 5.483717 5.319288 47 H 3.998407 4.619615 5.531497 5.915271 5.447678 48 H 2.662948 3.045008 3.802610 4.216185 3.948505 31 32 33 34 35 31 C 0.000000 32 H 5.834404 0.000000 33 H 2.872145 4.147918 0.000000 34 H 4.417650 5.246487 5.154891 0.000000 35 H 2.792145 7.028454 4.428204 3.528891 0.000000 36 H 7.755237 9.285422 8.106733 5.314842 5.191888 37 H 9.060253 9.216963 9.038881 5.720045 6.806303 38 H 10.965739 10.136573 10.817919 7.079758 8.925283 39 H 9.427153 8.267375 9.762154 5.010256 8.053073 40 H 7.114156 7.127689 7.747292 2.770186 5.598368 41 H 3.356850 5.090005 4.844847 3.147570 4.416058 42 H 3.376399 7.115393 5.079512 6.901521 5.938211 43 H 2.127299 7.101853 3.734229 6.532104 4.514655 44 H 2.946861 5.147121 2.582582 3.518378 2.461008 45 H 4.129625 4.646362 3.733460 2.357936 3.241867 46 H 4.346287 7.416420 6.335883 2.617845 3.053091 47 H 4.500334 8.584100 6.690441 3.910330 2.517700 48 H 3.197068 7.632098 5.727858 3.705086 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.286742 0.000000 38 H 4.695982 2.454699 0.000000 39 H 6.286646 4.939693 4.283755 0.000000 40 H 4.747967 4.280449 4.939889 2.470971 0.000000 41 H 8.199675 8.855848 10.168642 7.437823 5.506147 42 H 10.989302 12.192091 13.903449 11.645112 9.531578 43 H 9.588929 11.049256 13.035117 11.537274 9.227492 44 H 5.558718 6.680004 8.659534 8.017282 5.820357 45 H 4.833217 5.435789 7.160019 6.344455 4.306631 46 H 5.805284 6.835519 8.397789 6.311582 3.982487 47 H 5.416781 6.962003 8.844336 7.497196 5.117552 48 H 6.710932 8.085063 9.879713 8.018570 5.642704 41 42 43 44 45 41 H 0.000000 42 H 4.274916 0.000000 43 H 4.940121 2.522169 0.000000 44 H 4.628539 6.213619 4.686439 0.000000 45 H 4.475663 7.182346 6.114853 1.769455 0.000000 46 H 3.383684 6.435986 6.181126 4.648581 4.314188 47 H 4.736223 6.819368 6.071785 4.782576 4.893785 48 H 3.329509 5.106009 4.702671 4.425615 4.765768 46 47 48 46 H 0.000000 47 H 1.770759 0.000000 48 H 1.766363 1.768178 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394316 0.0705044 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3220158089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2822110487 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.037820 -0.002018 -0.003340 Rot= 1.000000 -0.000083 0.000512 -0.000851 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53871233 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000067539 0.000248460 0.000033516 2 9 0.000007798 0.000015531 -0.000183393 3 9 -0.000174134 0.000047714 0.000102518 4 8 -0.000097140 0.000421287 -0.000566145 5 7 0.000155738 -0.000213557 -0.000138270 6 7 0.000020799 0.000026978 -0.000162810 7 7 0.000018525 -0.000250936 -0.000270371 8 7 0.000093336 0.000117250 0.000083638 9 7 0.000043598 -0.000213888 0.000050232 10 6 -0.000112662 0.000180805 0.000318848 11 6 -0.000023284 0.000054656 0.000318349 12 6 0.000052335 0.000060647 0.000002562 13 6 0.000136291 0.000060246 0.000036214 14 6 0.000126110 -0.000342945 0.000055458 15 6 0.000086729 0.000071493 0.000038650 16 6 -0.000252557 -0.000036676 -0.000195534 17 6 0.000033423 -0.000180122 -0.000088040 18 6 0.000023970 -0.000020917 0.000032351 19 6 -0.000086453 0.000382188 -0.000089954 20 6 0.000002648 0.000051472 0.000047014 21 6 0.000062352 -0.000022854 -0.000038157 22 6 0.000084637 -0.000082952 -0.000068858 23 6 -0.000033598 -0.000110849 0.000023489 24 6 -0.000089318 0.000003145 0.000062128 25 6 -0.000043317 -0.000029283 0.000062600 26 6 0.000038501 -0.000056898 0.000012179 27 6 -0.000053613 0.000070427 -0.000054770 28 6 0.000173683 -0.000080111 -0.000065123 29 6 -0.000096266 0.000013602 0.000075288 30 6 0.000041169 -0.000036297 0.000082547 31 6 -0.000153661 -0.000087810 0.000009398 32 1 0.000088934 0.000013323 -0.000008857 33 1 -0.000028560 0.000094812 -0.000003123 34 1 -0.000059695 -0.000311025 0.000516557 35 1 -0.000098994 0.000060550 -0.000062403 36 1 -0.000025510 -0.000073499 0.000078333 37 1 -0.000082076 0.000093075 0.000032300 38 1 0.000001634 -0.000002837 0.000107974 39 1 0.000109367 -0.000039617 -0.000015877 40 1 -0.000011028 0.000053588 -0.000150462 41 1 0.000106745 -0.000069380 0.000106107 42 1 0.000043606 0.000071566 -0.000122639 43 1 -0.000047508 0.000077840 -0.000099880 44 1 -0.000039796 -0.000031922 -0.000012023 45 1 0.000052277 0.000004322 0.000153528 46 1 0.000092646 0.000007079 0.000067650 47 1 -0.000124437 -0.000047140 0.000021619 48 1 -0.000030783 0.000039458 -0.000134358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566145 RMS 0.000132587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602186 RMS 0.000084222 Search for a local minimum. Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -1.68D-05 DEPred=-2.07D-05 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 1.0091D+00 2.8154D-01 Trust test= 8.11D-01 RLast= 9.38D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00159 0.00379 0.00405 0.00591 0.00815 Eigenvalues --- 0.00957 0.01179 0.01247 0.01325 0.01550 Eigenvalues --- 0.01645 0.01752 0.01811 0.01820 0.02047 Eigenvalues --- 0.02122 0.02147 0.02152 0.02155 0.02176 Eigenvalues --- 0.02178 0.02181 0.02199 0.02214 0.02220 Eigenvalues --- 0.02226 0.02264 0.02275 0.02317 0.02329 Eigenvalues --- 0.02359 0.02393 0.02495 0.02522 0.02991 Eigenvalues --- 0.03256 0.03656 0.04597 0.04987 0.05210 Eigenvalues --- 0.05421 0.05619 0.05715 0.05734 0.05889 Eigenvalues --- 0.07560 0.08360 0.08595 0.09645 0.12912 Eigenvalues --- 0.15764 0.15831 0.15987 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16008 0.16039 0.16233 0.16322 0.17468 Eigenvalues --- 0.18915 0.19369 0.20993 0.22005 0.22417 Eigenvalues --- 0.22953 0.23204 0.23329 0.23519 0.23769 Eigenvalues --- 0.23905 0.24181 0.24642 0.24973 0.24986 Eigenvalues --- 0.25002 0.25125 0.25297 0.25839 0.26172 Eigenvalues --- 0.26864 0.27649 0.29675 0.29894 0.30895 Eigenvalues --- 0.31800 0.32283 0.34389 0.35030 0.35783 Eigenvalues --- 0.38265 0.38730 0.39902 0.41980 0.42473 Eigenvalues --- 0.42906 0.43334 0.44373 0.45746 0.45897 Eigenvalues --- 0.46083 0.46619 0.46672 0.47239 0.47319 Eigenvalues --- 0.47702 0.47848 0.48520 0.49207 0.49775 Eigenvalues --- 0.49882 0.50561 0.50665 0.51670 0.52615 Eigenvalues --- 0.52927 0.54553 0.54867 0.58206 0.59568 Eigenvalues --- 0.60911 0.61981 0.62414 0.63048 0.63733 Eigenvalues --- 0.64996 0.66349 0.67806 0.68878 0.75082 Eigenvalues --- 0.78814 1.22582 1.38477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.53821317D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92996 0.85210 -0.50967 -0.16605 -0.09533 RFO-DIIS coefs: -0.01059 0.07829 -0.08292 0.00420 Iteration 1 RMS(Cart)= 0.00740207 RMS(Int)= 0.00002043 Iteration 2 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27818 0.00000 0.00027 -0.00007 0.00020 3.27839 R2 3.23779 0.00012 -0.00013 0.00041 0.00028 3.23807 R3 2.56689 -0.00011 0.00030 -0.00030 0.00000 2.56689 R4 2.53167 -0.00021 0.00033 -0.00049 -0.00016 2.53151 R5 2.64742 -0.00020 0.00019 -0.00041 -0.00021 2.64721 R6 1.83004 0.00060 0.00011 0.00052 0.00063 1.83067 R7 2.54731 0.00002 -0.00008 0.00006 -0.00002 2.54729 R8 2.54406 -0.00005 0.00009 -0.00023 -0.00014 2.54393 R9 2.71740 0.00002 0.00027 -0.00028 -0.00001 2.71738 R10 2.49112 -0.00003 0.00005 -0.00004 0.00000 2.49112 R11 2.56341 -0.00004 -0.00001 -0.00007 -0.00008 2.56333 R12 2.48340 -0.00004 0.00004 -0.00005 -0.00001 2.48339 R13 2.45648 0.00007 -0.00013 0.00013 -0.00000 2.45648 R14 2.60035 -0.00001 -0.00003 -0.00001 -0.00005 2.60030 R15 2.18938 0.00015 -0.00005 0.00012 0.00007 2.18945 R16 2.03488 0.00009 -0.00000 0.00025 0.00024 2.03512 R17 2.03610 0.00006 -0.00007 0.00030 0.00022 2.03632 R18 2.92386 0.00007 0.00052 -0.00052 -0.00000 2.92386 R19 2.05464 0.00002 -0.00012 0.00025 0.00013 2.05477 R20 2.05521 0.00015 -0.00024 0.00040 0.00016 2.05538 R21 2.95019 0.00007 -0.00041 0.00031 -0.00010 2.95008 R22 2.86639 0.00011 -0.00040 0.00063 0.00023 2.86662 R23 2.88978 -0.00006 0.00026 -0.00020 0.00005 2.88983 R24 2.83310 -0.00006 0.00034 -0.00032 0.00001 2.83311 R25 2.06042 0.00013 -0.00033 0.00043 0.00011 2.06052 R26 2.05573 0.00008 0.00013 0.00014 0.00027 2.05600 R27 2.05717 0.00013 -0.00010 0.00031 0.00021 2.05738 R28 2.05666 0.00014 -0.00025 0.00041 0.00016 2.05682 R29 2.58337 -0.00004 -0.00008 -0.00005 -0.00013 2.58324 R30 2.03305 0.00009 0.00004 0.00018 0.00022 2.03327 R31 2.77059 -0.00004 -0.00012 -0.00002 -0.00014 2.77045 R32 2.69905 -0.00013 0.00021 -0.00036 -0.00015 2.69890 R33 2.64126 0.00002 -0.00006 0.00006 -0.00000 2.64126 R34 2.64014 -0.00003 -0.00011 0.00001 -0.00010 2.64004 R35 2.60979 0.00006 0.00001 0.00011 0.00011 2.60990 R36 2.04299 0.00012 -0.00004 0.00030 0.00026 2.04325 R37 2.64172 -0.00006 0.00005 -0.00013 -0.00008 2.64163 R38 2.04130 0.00011 -0.00008 0.00029 0.00021 2.04150 R39 2.63933 -0.00001 0.00001 -0.00001 -0.00000 2.63933 R40 2.61239 0.00003 0.00003 0.00003 0.00007 2.61246 R41 2.04134 0.00011 -0.00010 0.00032 0.00021 2.04155 R42 2.04028 0.00015 0.00002 0.00031 0.00033 2.04060 R43 2.62792 -0.00000 -0.00020 0.00016 -0.00003 2.62789 R44 2.62548 0.00021 -0.00008 0.00032 0.00023 2.62571 R45 2.61305 0.00000 0.00000 0.00004 0.00004 2.61309 R46 2.03699 0.00015 -0.00006 0.00027 0.00021 2.03720 R47 2.61258 0.00005 -0.00014 0.00015 0.00001 2.61259 R48 2.62211 -0.00004 0.00011 -0.00010 0.00001 2.62212 R49 2.03983 0.00014 -0.00011 0.00032 0.00022 2.04004 R50 2.60762 0.00005 -0.00010 0.00014 0.00004 2.60766 R51 2.04058 0.00012 -0.00016 0.00036 0.00020 2.04078 A1 1.56061 0.00001 0.00005 -0.00005 0.00000 1.56062 A2 1.86396 0.00008 -0.00008 0.00010 0.00002 1.86398 A3 1.91594 -0.00004 0.00014 -0.00019 -0.00005 1.91589 A4 2.11876 0.00005 -0.00024 0.00066 0.00041 2.11916 A5 2.24549 -0.00001 0.00046 -0.00051 -0.00006 2.24542 A6 1.78086 0.00005 -0.00022 0.00037 0.00015 1.78101 A7 1.78360 0.00005 -0.00019 0.00034 0.00016 1.78376 A8 1.95967 0.00005 -0.00014 0.00028 0.00015 1.95983 A9 2.01614 -0.00006 0.00027 -0.00049 -0.00021 2.01592 A10 2.11938 0.00004 -0.00023 0.00039 0.00016 2.11954 A11 2.14761 0.00002 -0.00005 0.00013 0.00007 2.14769 A12 1.92818 0.00000 0.00002 -0.00004 -0.00003 1.92816 A13 2.13643 0.00006 -0.00004 0.00024 0.00020 2.13662 A14 2.21852 -0.00006 0.00007 -0.00021 -0.00015 2.21837 A15 1.97444 0.00004 0.00069 -0.00093 -0.00024 1.97421 A16 1.88635 0.00005 -0.00015 0.00026 0.00010 1.88646 A17 1.87879 -0.00009 -0.00036 0.00022 -0.00014 1.87866 A18 1.92611 -0.00003 0.00073 -0.00098 -0.00025 1.92587 A19 1.89584 0.00002 -0.00101 0.00127 0.00026 1.89610 A20 1.90064 0.00000 0.00007 0.00021 0.00027 1.90092 A21 1.92107 -0.00013 0.00049 -0.00117 -0.00068 1.92039 A22 1.92738 0.00005 0.00077 -0.00077 0.00000 1.92739 A23 1.86254 -0.00005 -0.00151 0.00158 0.00008 1.86262 A24 1.90261 0.00002 -0.00019 0.00065 0.00045 1.90307 A25 1.93757 0.00021 0.00054 -0.00047 0.00007 1.93764 A26 1.91261 -0.00010 -0.00011 0.00018 0.00007 1.91268 A27 1.93869 -0.00001 0.00035 -0.00029 0.00005 1.93874 A28 1.92058 -0.00007 0.00100 -0.00069 0.00031 1.92089 A29 1.87932 0.00002 -0.00021 0.00019 -0.00002 1.87931 A30 1.91601 0.00008 -0.00035 0.00021 -0.00014 1.91586 A31 1.91376 -0.00001 -0.00013 -0.00005 -0.00018 1.91359 A32 1.89463 -0.00001 -0.00067 0.00065 -0.00003 1.89460 A33 1.91420 -0.00010 -0.00000 -0.00046 -0.00047 1.91373 A34 1.93133 -0.00002 0.00020 -0.00021 -0.00001 1.93131 A35 1.92707 0.00002 0.00000 0.00014 0.00014 1.92721 A36 1.90063 0.00006 -0.00029 0.00047 0.00018 1.90081 A37 1.89404 0.00005 -0.00015 0.00032 0.00017 1.89421 A38 1.89592 -0.00000 0.00024 -0.00023 0.00001 1.89593 A39 1.98503 -0.00005 -0.00003 -0.00011 -0.00015 1.98488 A40 2.14006 0.00018 -0.00107 0.00113 0.00004 2.14010 A41 2.15805 -0.00013 0.00113 -0.00100 0.00011 2.15816 A42 1.92944 -0.00000 -0.00016 0.00010 -0.00006 1.92938 A43 2.10990 0.00005 0.00066 0.00006 0.00072 2.11062 A44 2.24352 -0.00004 -0.00049 -0.00016 -0.00065 2.24287 A45 1.98997 -0.00001 0.00027 -0.00023 0.00004 1.99001 A46 2.08534 -0.00004 0.00010 0.00002 0.00012 2.08546 A47 2.20782 0.00005 -0.00038 0.00021 -0.00016 2.20766 A48 2.11663 0.00009 -0.00043 0.00036 -0.00007 2.11656 A49 2.09218 -0.00013 0.00015 -0.00041 -0.00026 2.09192 A50 2.07437 0.00005 0.00028 0.00005 0.00033 2.07470 A51 2.10900 -0.00003 -0.00012 -0.00005 -0.00018 2.10882 A52 2.09547 -0.00000 -0.00040 0.00003 -0.00037 2.09510 A53 2.07856 0.00003 0.00051 0.00001 0.00052 2.07909 A54 2.09234 -0.00002 -0.00008 -0.00004 -0.00012 2.09221 A55 2.10277 0.00003 -0.00000 0.00019 0.00018 2.10295 A56 2.08805 -0.00001 0.00009 -0.00015 -0.00006 2.08799 A57 2.09477 -0.00003 -0.00011 -0.00005 -0.00017 2.09460 A58 2.09876 -0.00002 -0.00002 -0.00006 -0.00007 2.09869 A59 2.08965 0.00005 0.00013 0.00011 0.00024 2.08989 A60 2.09350 -0.00001 -0.00004 -0.00003 -0.00007 2.09343 A61 2.08842 -0.00002 0.00011 -0.00019 -0.00008 2.08835 A62 2.10126 0.00003 -0.00007 0.00022 0.00015 2.10141 A63 2.10747 -0.00003 -0.00016 -0.00004 -0.00020 2.10727 A64 2.07895 -0.00004 0.00027 -0.00040 -0.00014 2.07881 A65 2.09674 0.00007 -0.00011 0.00045 0.00034 2.09708 A66 2.10111 -0.00027 -0.00041 0.00022 -0.00019 2.10092 A67 2.13604 0.00033 0.00037 -0.00008 0.00029 2.13634 A68 2.04603 -0.00006 0.00004 -0.00014 -0.00010 2.04593 A69 2.09012 0.00003 -0.00006 0.00003 -0.00003 2.09009 A70 2.08784 -0.00006 0.00017 -0.00024 -0.00008 2.08777 A71 2.10518 0.00003 -0.00011 0.00021 0.00010 2.10528 A72 2.07174 -0.00000 -0.00012 0.00005 -0.00007 2.07167 A73 2.07440 -0.00003 0.00004 -0.00012 -0.00008 2.07432 A74 2.13704 0.00003 0.00008 0.00007 0.00015 2.13719 A75 2.06503 -0.00001 -0.00004 -0.00003 -0.00008 2.06496 A76 2.09492 -0.00000 0.00017 -0.00013 0.00003 2.09495 A77 2.12321 0.00001 -0.00012 0.00016 0.00004 2.12325 A78 2.07730 0.00002 -0.00008 0.00005 -0.00003 2.07727 A79 2.12490 -0.00008 0.00040 -0.00058 -0.00019 2.12471 A80 2.08097 0.00006 -0.00031 0.00053 0.00022 2.08119 A81 2.07612 0.00019 -0.00001 0.00017 0.00016 2.07629 A82 2.05601 -0.00018 -0.00002 -0.00025 -0.00028 2.05574 A83 2.15081 -0.00001 0.00007 0.00002 0.00009 2.15090 A84 3.14168 0.00026 0.00238 -0.00042 0.00196 3.14364 A85 3.14610 -0.00019 -0.00064 -0.00464 -0.00529 3.14081 D1 0.00197 -0.00012 -0.00137 -0.00107 -0.00243 -0.00047 D2 3.13305 -0.00007 -0.00224 0.00014 -0.00208 3.13097 D3 0.00378 0.00012 0.00175 0.00078 0.00252 0.00630 D4 -3.11291 0.00005 0.00141 0.00072 0.00212 -3.11079 D5 1.14236 -0.00003 0.00235 -0.00244 -0.00009 1.14227 D6 -0.95921 -0.00000 0.00178 -0.00199 -0.00021 -0.95942 D7 -3.03676 0.00012 0.00237 -0.00272 -0.00035 -3.03711 D8 0.00691 0.00002 -0.00272 0.00223 -0.00049 0.00642 D9 3.07210 0.00007 0.00164 0.00171 0.00334 3.07544 D10 -0.01089 0.00010 0.00343 -0.00094 0.00250 -0.00839 D11 -3.14153 0.00003 -0.00001 0.00016 0.00015 -3.14138 D12 -3.06895 0.00004 -0.00128 -0.00043 -0.00172 -3.07067 D13 0.08359 -0.00003 -0.00473 0.00066 -0.00406 0.07953 D14 -1.40900 0.00002 0.00049 -0.00120 -0.00071 -1.40972 D15 2.73607 -0.00002 -0.00078 0.00047 -0.00032 2.73575 D16 0.68570 0.00000 -0.00059 -0.00003 -0.00062 0.68508 D17 1.64048 0.00008 0.00572 -0.00181 0.00391 1.64440 D18 -0.49763 0.00005 0.00445 -0.00014 0.00431 -0.49332 D19 -2.54800 0.00006 0.00464 -0.00064 0.00401 -2.54399 D20 -0.00099 -0.00013 0.00125 -0.00292 -0.00166 -0.00266 D21 3.12968 0.00005 0.00114 0.00003 0.00117 3.13085 D22 -0.00524 0.00018 0.00071 0.00240 0.00311 -0.00213 D23 -3.13572 0.00001 0.00082 -0.00060 0.00023 -3.13550 D24 0.00940 -0.00016 -0.00244 -0.00078 -0.00322 0.00618 D25 3.13940 -0.00009 0.00120 -0.00193 -0.00073 3.13867 D26 -0.00716 0.00010 0.00059 0.00104 0.00163 -0.00553 D27 -3.13813 0.00003 0.00144 -0.00019 0.00127 -3.13685 D28 0.01028 -0.00000 0.00081 -0.00043 0.00039 0.01066 D29 -3.14121 -0.00002 -0.00036 0.00005 -0.00031 -3.14152 D30 1.20755 -0.00007 -0.00212 0.00086 -0.00126 1.20629 D31 -2.95919 -0.00008 -0.00099 -0.00041 -0.00140 -2.96059 D32 -0.85070 -0.00006 -0.00090 -0.00007 -0.00097 -0.85167 D33 -2.95982 0.00001 -0.00132 -0.00016 -0.00147 -2.96129 D34 -0.84338 -0.00000 -0.00018 -0.00143 -0.00161 -0.84499 D35 1.26511 0.00002 -0.00010 -0.00109 -0.00118 1.26393 D36 -0.87738 0.00001 -0.00142 0.00029 -0.00112 -0.87850 D37 1.23906 -0.00000 -0.00028 -0.00098 -0.00126 1.23780 D38 -2.93564 0.00002 -0.00020 -0.00063 -0.00083 -2.93647 D39 -0.96355 0.00000 0.00099 -0.00038 0.00061 -0.96294 D40 1.16189 0.00005 0.00144 -0.00077 0.00067 1.16256 D41 -3.05922 0.00001 0.00107 -0.00027 0.00080 -3.05841 D42 -3.07614 0.00012 0.00002 0.00114 0.00116 -3.07498 D43 -0.95069 0.00016 0.00048 0.00075 0.00122 -0.94947 D44 1.11138 0.00012 0.00010 0.00125 0.00136 1.11274 D45 1.08334 -0.00009 -0.00046 0.00120 0.00075 1.08408 D46 -3.07441 -0.00005 -0.00000 0.00081 0.00081 -3.07360 D47 -1.01233 -0.00009 -0.00037 0.00132 0.00094 -1.01139 D48 0.06709 -0.00006 -0.00184 -0.00194 -0.00378 0.06331 D49 -3.07707 -0.00009 -0.00290 -0.00037 -0.00326 -3.08033 D50 2.16055 -0.00013 -0.00187 -0.00266 -0.00452 2.15603 D51 -0.98360 -0.00016 -0.00292 -0.00108 -0.00401 -0.98761 D52 -2.02005 -0.00003 -0.00183 -0.00203 -0.00387 -2.02391 D53 1.11898 -0.00006 -0.00289 -0.00046 -0.00335 1.11563 D54 1.01208 -0.00002 -0.00146 -0.00100 -0.00246 1.00962 D55 3.10926 -0.00003 -0.00169 -0.00086 -0.00255 3.10671 D56 -1.07426 -0.00003 -0.00127 -0.00119 -0.00246 -1.07672 D57 -1.11603 0.00002 -0.00270 -0.00009 -0.00279 -1.11881 D58 0.98115 0.00002 -0.00294 0.00006 -0.00288 0.97827 D59 3.08082 0.00001 -0.00251 -0.00027 -0.00279 3.07803 D60 3.08717 -0.00001 -0.00158 -0.00098 -0.00256 3.08461 D61 -1.09883 -0.00001 -0.00182 -0.00083 -0.00265 -1.10149 D62 1.00083 -0.00001 -0.00139 -0.00117 -0.00256 0.99827 D63 2.31955 -0.00005 0.00661 -0.00336 0.00325 2.32280 D64 -0.83360 0.00001 0.00567 -0.00203 0.00364 -0.82996 D65 -1.82476 -0.00006 0.00746 -0.00404 0.00343 -1.82133 D66 1.30528 0.00001 0.00652 -0.00271 0.00381 1.30909 D67 0.26694 -0.00004 0.00668 -0.00358 0.00311 0.27005 D68 -2.88621 0.00003 0.00574 -0.00225 0.00350 -2.88271 D69 -0.00861 -0.00009 -0.00182 -0.00038 -0.00220 -0.01081 D70 -3.13949 -0.00007 -0.00055 -0.00090 -0.00145 -3.14094 D71 3.10566 -0.00002 -0.00144 -0.00031 -0.00174 3.10392 D72 -0.02522 -0.00000 -0.00016 -0.00083 -0.00098 -0.02621 D73 2.89848 -0.00003 -0.01163 -0.00267 -0.01430 2.88419 D74 -0.24326 -0.00004 -0.01142 -0.00295 -0.01437 -0.25762 D75 -0.25435 -0.00005 -0.01297 -0.00212 -0.01509 -0.26944 D76 2.88710 -0.00006 -0.01275 -0.00241 -0.01516 2.87194 D77 3.13204 -0.00002 0.00009 -0.00107 -0.00098 3.13106 D78 -0.02865 -0.00003 -0.00025 -0.00191 -0.00216 -0.03081 D79 -0.00941 -0.00001 -0.00013 -0.00078 -0.00091 -0.01032 D80 3.11309 -0.00003 -0.00046 -0.00163 -0.00209 3.11100 D81 -3.13496 0.00002 -0.00010 0.00092 0.00081 -3.13415 D82 -0.00131 0.00002 -0.00014 0.00110 0.00096 -0.00035 D83 0.00649 0.00001 0.00011 0.00063 0.00074 0.00723 D84 3.14014 0.00001 0.00007 0.00082 0.00089 3.14103 D85 0.00557 0.00001 0.00019 0.00027 0.00046 0.00603 D86 3.13830 -0.00001 -0.00004 -0.00029 -0.00032 3.13797 D87 -3.11711 0.00002 0.00054 0.00110 0.00164 -3.11546 D88 0.01562 0.00001 0.00031 0.00055 0.00086 0.01648 D89 3.14024 -0.00000 -0.00077 0.00071 -0.00006 3.14018 D90 0.00127 0.00000 -0.00024 0.00041 0.00017 0.00144 D91 0.00744 0.00001 -0.00054 0.00125 0.00071 0.00816 D92 -3.13152 0.00001 -0.00001 0.00095 0.00094 -3.13058 D93 3.14008 -0.00000 0.00075 -0.00085 -0.00011 3.13997 D94 0.00094 -0.00001 0.00094 -0.00108 -0.00014 0.00081 D95 -0.00415 -0.00000 0.00022 -0.00055 -0.00033 -0.00448 D96 3.13990 -0.00001 0.00042 -0.00078 -0.00036 3.13954 D97 0.00021 -0.00000 -0.00016 0.00003 -0.00013 0.00008 D98 -3.13336 -0.00001 -0.00012 -0.00016 -0.00028 -3.13364 D99 3.13932 0.00000 -0.00035 0.00025 -0.00010 3.13923 D100 0.00576 0.00000 -0.00032 0.00007 -0.00025 0.00551 D101 3.13433 0.00000 -0.00041 0.00073 0.00032 3.13465 D102 -0.01686 -0.00002 -0.00024 0.00040 0.00016 -0.01670 D103 -0.00483 0.00003 0.00060 -0.00077 -0.00017 -0.00500 D104 3.12717 0.00000 0.00076 -0.00110 -0.00033 3.12683 D105 0.03198 -0.00001 -0.00059 0.00097 0.00038 0.03235 D106 -3.13374 -0.00001 0.00090 -0.00156 -0.00066 -3.13440 D107 -3.11210 -0.00004 -0.00162 0.00249 0.00088 -3.11123 D108 0.00536 -0.00004 -0.00013 -0.00003 -0.00016 0.00520 D109 -3.14009 0.00000 -0.00063 0.00101 0.00038 -3.13971 D110 -0.00110 0.00000 -0.00062 0.00099 0.00036 -0.00074 D111 0.01120 0.00003 -0.00080 0.00134 0.00054 0.01174 D112 -3.13300 0.00002 -0.00079 0.00132 0.00053 -3.13248 D113 -3.13749 -0.00002 0.00015 -0.00038 -0.00022 -3.13772 D114 -0.00368 -0.00002 0.00108 -0.00154 -0.00046 -0.00415 D115 0.00671 -0.00002 0.00015 -0.00036 -0.00021 0.00650 D116 3.14052 -0.00002 0.00107 -0.00152 -0.00045 3.14007 D117 -0.00615 0.00001 0.00033 -0.00045 -0.00012 -0.00626 D118 3.13016 0.00001 0.00043 -0.00073 -0.00030 3.12986 D119 -3.13982 0.00001 -0.00061 0.00074 0.00012 -3.13970 D120 -0.00352 0.00002 -0.00051 0.00045 -0.00006 -0.00358 D121 3.11791 0.00002 0.00113 -0.00184 -0.00071 3.11720 D122 0.00018 0.00002 -0.00034 0.00065 0.00031 0.00049 D123 -0.01853 0.00002 0.00103 -0.00156 -0.00053 -0.01906 D124 -3.13626 0.00001 -0.00044 0.00093 0.00049 -3.13577 Item Value Threshold Converged? Maximum Force 0.000602 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.046302 0.000006 NO RMS Displacement 0.007404 0.000004 NO Predicted change in Energy=-7.119894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.914178 8.040402 6.667383 2 9 0 -1.748728 11.009885 3.042896 3 9 0 2.287120 9.258752 -0.106061 4 8 0 1.179308 8.315818 4.438451 5 7 0 1.099198 11.253779 5.002600 6 7 0 2.355934 11.031884 5.436637 7 7 0 2.247272 12.953644 4.248099 8 7 0 -0.469247 7.325850 6.506416 9 7 0 3.569999 4.060876 12.070030 10 6 0 3.000452 12.078265 4.959717 11 6 0 1.057557 12.397303 4.293488 12 6 0 0.048024 10.299322 5.230257 13 6 0 0.060337 9.129240 4.217982 14 6 0 -1.254316 8.302864 4.378858 15 6 0 -1.249208 7.077502 3.463975 16 6 0 -1.418550 7.870347 5.804904 17 6 0 -2.181774 7.327823 8.042860 18 6 0 -0.876413 7.015551 7.783664 19 6 0 2.819008 4.565129 11.346071 20 6 0 0.072078 6.393156 8.712278 21 6 0 -0.186171 6.338513 10.084819 22 6 0 0.708045 5.738974 10.949905 23 6 0 1.891433 5.184293 10.453896 24 6 0 2.163026 5.241577 9.085084 25 6 0 1.259884 5.840692 8.226845 26 6 0 0.167488 9.642410 2.794495 27 6 0 1.202234 9.215715 1.969240 28 6 0 1.282899 9.685404 0.671169 29 6 0 0.364691 10.575569 0.145930 30 6 0 -0.668264 11.013824 0.962188 31 6 0 -0.744500 10.542283 2.256791 32 1 0 4.053148 12.218903 5.138186 33 1 0 0.148567 12.769491 3.850344 34 1 0 1.063938 7.911515 5.311208 35 1 0 -2.088692 8.953496 4.115365 36 1 0 -2.744847 7.158655 8.943982 37 1 0 -1.086070 6.785200 10.484484 38 1 0 0.504533 5.702748 12.010262 39 1 0 3.078917 4.814130 8.703540 40 1 0 1.463015 5.880341 7.167022 41 1 0 1.939491 8.528203 2.351281 42 1 0 0.465981 10.918076 -0.872818 43 1 0 -1.409557 11.716897 0.612283 44 1 0 -0.901911 10.826633 5.186983 45 1 0 0.181357 9.894626 6.230979 46 1 0 -0.383938 6.457194 3.688130 47 1 0 -2.152908 6.487492 3.607222 48 1 0 -1.195023 7.382761 2.420640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828356 0.000000 3 F 8.626554 5.410218 0.000000 4 O 4.669114 4.216511 4.771684 0.000000 5 N 5.404117 3.465632 5.611569 2.992707 0.000000 6 N 6.183671 4.751708 5.819813 3.123754 1.347966 7 N 7.525520 4.604207 5.710738 4.763004 2.185609 8 N 2.552290 5.215857 7.420143 2.823871 4.488887 9 N 9.331119 12.572459 13.301161 9.058748 10.382257 10 C 7.362290 5.231668 5.841285 4.212398 2.072772 11 C 6.355521 3.371075 5.542415 4.085873 1.346188 12 C 3.992831 2.918522 5.879849 2.416826 1.437978 13 C 4.004107 2.861882 4.865459 1.400842 2.491691 14 C 2.839257 3.058954 5.793961 2.434388 3.825699 15 C 3.736459 3.986284 5.478012 2.894947 5.032262 16 C 1.734847 4.194568 7.113309 2.968923 4.293059 17 C 1.713511 6.224528 9.492335 5.026407 5.951561 18 C 2.539467 6.260234 8.791340 4.136077 5.440582 19 C 8.175394 11.460446 12.388073 8.029415 9.377388 20 C 3.976524 7.534681 9.533161 4.815411 6.200189 21 C 4.692262 8.593718 10.885725 6.136427 7.186164 22 C 6.062760 9.815245 11.709684 7.018635 8.120129 23 C 6.751958 10.105009 11.325656 6.819028 8.196518 24 C 6.281457 9.224058 10.031463 5.657725 7.344724 25 C 4.969250 7.914900 9.065080 4.525999 6.302625 26 C 5.202149 2.367186 3.612930 2.342268 2.887961 27 C 6.356002 3.616622 2.342158 2.628183 3.655899 28 C 7.501738 4.070638 1.339619 4.009852 4.610297 29 C 7.727057 3.612143 2.343766 4.918924 4.958499 30 C 6.814295 2.344517 3.599406 4.772543 4.416608 31 C 5.515455 1.358340 4.052312 3.663035 3.383034 32 H 8.266919 6.285994 6.275625 4.897209 3.110573 33 H 6.299239 2.710703 5.705421 4.609068 2.128093 34 H 4.204906 4.759856 5.714720 0.968749 3.356666 35 H 2.833366 2.344036 6.087804 3.345272 4.030028 36 H 2.447254 7.116674 10.565717 6.085871 6.861575 37 H 4.414496 8.582792 11.386682 6.635453 7.402340 38 H 6.760072 10.660983 12.752571 8.038394 8.959626 39 H 7.104362 9.681758 9.899024 5.836207 7.686697 40 H 4.906661 7.323656 8.061672 3.668397 5.804388 41 H 6.513432 4.498892 2.587098 2.231427 3.894143 42 H 8.749921 4.499575 2.580274 5.957362 5.918969 43 H 7.241874 2.553973 4.497100 5.736647 5.077717 44 H 3.742178 2.312529 6.375302 3.346037 2.054480 45 H 3.634685 3.890103 6.707954 2.588764 2.049059 46 H 4.217181 4.796454 5.420255 2.541890 5.189870 47 H 3.515061 4.575354 6.417336 3.890679 5.936393 48 H 4.628479 3.721534 4.693493 3.252630 5.187942 6 7 8 9 10 6 N 0.000000 7 N 2.262209 0.000000 8 N 4.781293 6.644662 0.000000 9 N 9.699010 11.916942 7.611134 0.000000 10 C 1.318245 1.356454 6.084122 10.731237 0.000000 11 C 2.203847 1.314152 5.740019 11.674030 2.078578 12 C 2.430162 3.584236 3.276841 9.904797 3.457551 13 C 3.221016 4.405639 2.961351 9.983020 4.229799 14 C 4.647617 5.823054 2.469290 10.021108 5.717875 15 C 5.703120 6.882533 3.150629 10.314503 6.730861 16 C 4.937374 6.457692 1.299913 8.868455 6.160235 17 C 6.411183 8.103488 2.300742 7.744284 7.676454 18 C 5.664586 7.584100 1.376021 6.846430 6.973940 19 C 8.772387 11.003421 6.469658 1.158609 9.862336 20 C 6.120754 8.228023 2.455357 5.380472 7.414686 21 C 7.077827 9.151442 3.722894 4.820529 8.328625 22 C 7.818347 9.966688 4.863002 3.501639 9.017987 23 C 7.719000 9.949942 5.073625 2.586801 8.884975 24 C 6.846607 9.103817 4.233507 3.504786 8.028713 25 C 5.994586 8.209716 2.855778 4.824360 7.253346 26 C 3.701465 4.171658 4.421565 11.347517 4.318248 27 C 4.080727 4.500824 5.191474 11.584672 4.513395 28 C 5.066961 4.940226 6.533576 12.915114 5.202636 29 C 5.671406 5.101680 7.191099 13.960637 5.690156 30 C 5.400628 4.802131 6.661773 13.772817 5.529263 31 C 4.468089 4.327894 5.336714 12.526899 4.867209 32 H 2.092515 2.143195 6.801917 10.716216 1.076939 33 H 3.226155 2.143988 6.088485 12.454293 3.137157 34 H 3.379599 5.287111 2.030316 8.172480 4.608193 35 H 5.081354 5.900795 3.314960 10.919487 6.031294 36 H 7.302146 8.975213 3.338868 7.697122 8.548999 37 H 7.440597 9.383675 4.061748 5.622711 8.674056 38 H 8.662559 10.764004 5.820226 3.477988 9.827869 39 H 7.060866 9.316344 4.870889 3.484510 8.172517 40 H 5.507261 7.691994 2.501906 5.638201 6.756491 41 H 3.995155 4.824642 4.951042 10.819873 4.531282 42 H 6.587419 5.791401 8.260256 14.972422 6.464367 43 H 6.158129 5.302933 7.409877 14.652323 6.203140 44 H 3.273837 3.914463 3.766110 10.637189 4.104469 45 H 2.579365 4.190156 2.664162 8.922446 3.785722 46 H 5.611770 7.031407 2.950352 9.572472 6.683373 47 H 6.657921 7.847511 3.455848 10.500440 7.722896 48 H 5.917907 6.798803 4.150127 11.262819 6.789454 11 12 13 14 15 11 C 0.000000 12 C 2.509625 0.000000 13 C 3.417658 1.547238 0.000000 14 C 4.702815 2.531169 1.561117 0.000000 15 C 5.857434 3.896497 2.548148 1.529232 0.000000 16 C 5.376691 2.894992 2.508034 1.499217 2.477343 17 C 7.088771 4.659672 4.785588 3.903306 4.679587 18 C 6.699614 4.261177 4.249620 3.659603 4.336189 19 C 10.685719 8.829638 8.902305 8.894083 9.218994 20 C 7.519751 5.232894 5.261652 4.917808 5.455164 21 C 8.473211 6.269739 6.501438 6.128426 6.746239 22 C 9.421432 7.344847 7.565197 7.321411 7.852493 23 C 9.522262 7.539766 7.602771 7.518464 7.893469 24 C 8.682503 6.701769 6.574489 6.572539 6.827213 25 C 7.648619 5.507044 5.322071 5.214451 5.523602 26 C 3.260159 2.525617 1.516951 2.515176 3.005658 27 C 3.942786 3.625002 2.523539 3.560083 3.579910 28 C 4.530604 4.763097 3.792606 4.700620 4.583937 29 C 4.582687 5.101663 4.331987 5.069915 5.084344 30 C 3.998754 4.386342 3.831803 4.400726 4.700113 31 C 3.291907 3.086848 2.547690 3.126991 3.703610 32 H 3.117515 4.442328 5.131796 6.639360 7.573107 33 H 1.077574 2.831255 3.659833 4.711492 5.873823 34 H 4.599792 2.596201 1.919690 2.529176 3.075465 35 H 4.668021 2.760397 2.158643 1.090382 2.156014 36 H 7.970495 5.608535 5.838436 4.936726 5.681021 37 H 8.626660 6.422003 6.788064 6.293670 7.028486 38 H 10.230909 8.203984 8.523953 8.251817 8.832021 39 H 9.002164 7.165008 6.917530 7.046350 7.163000 40 H 7.133890 5.027987 4.606483 4.585452 4.743618 41 H 4.418134 3.873372 2.716071 3.789755 3.675652 42 H 5.406366 6.148582 5.411167 6.113824 6.041493 43 H 4.483400 5.045765 4.675214 5.085941 5.448104 44 H 2.665492 1.087339 2.178538 2.673325 4.140695 45 H 3.284051 1.087658 2.156992 2.832880 4.199882 46 H 6.142415 4.162535 2.760064 2.154335 1.087988 47 H 6.760467 4.691311 3.500045 2.167595 1.088718 48 H 5.807522 4.236206 2.802954 2.164422 1.088424 16 17 18 19 20 16 C 0.000000 17 C 2.425962 0.000000 18 C 2.222630 1.366992 0.000000 19 C 7.719191 6.599357 5.687833 0.000000 20 C 3.585651 2.530133 1.466060 4.221869 0.000000 21 C 4.709878 3.021716 2.496022 3.710357 1.397694 22 C 5.961224 4.396181 3.763673 2.447658 2.416481 23 C 6.307456 5.196040 4.259649 1.428194 2.793677 24 C 5.522473 4.931120 3.752181 2.449481 2.416026 25 C 4.142380 3.753722 2.477997 3.713153 1.397049 26 C 3.836441 6.198522 5.734276 10.292658 6.751808 27 C 4.836408 7.204478 6.555076 10.590887 7.396800 28 C 6.078444 8.479621 7.897995 11.938609 8.772937 29 C 6.520901 8.910322 8.517573 12.945742 9.537322 30 C 5.822050 8.124852 7.909618 12.711088 9.053318 31 C 4.492515 6.773264 6.557559 11.447270 7.717213 32 H 7.020963 8.440026 7.640288 9.931828 7.909639 33 H 5.502524 7.253925 7.044815 11.429294 8.018847 34 H 2.531438 4.282203 3.268142 7.120264 3.854410 35 H 2.115855 4.251669 4.322230 9.778875 5.688222 36 H 3.481290 1.075960 2.204056 6.591881 2.928266 37 H 4.815243 2.730666 2.718721 4.573913 2.153072 38 H 6.848592 5.059387 4.636226 2.663104 3.397114 39 H 6.161961 5.867711 4.619205 2.666932 3.396245 40 H 3.757514 4.018307 2.672428 4.586170 2.141378 41 H 4.861762 7.128802 6.303033 9.868423 6.964765 42 H 7.578395 9.969445 9.589912 13.971325 10.606796 43 H 6.462146 8.664511 8.591601 13.573605 9.805477 44 H 3.064045 4.694226 4.611698 9.538661 5.747355 45 H 2.615138 3.931384 3.437845 7.843782 4.292911 46 H 2.747391 4.791021 4.162655 8.513686 5.045207 47 H 2.698403 4.514629 4.398973 9.397086 5.569655 48 H 3.426507 5.708420 5.385015 10.184048 6.493811 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.405177 1.397892 0.000000 24 C 2.778752 2.417009 1.396671 0.000000 25 C 2.406444 2.780275 2.406131 1.382454 0.000000 26 C 8.011843 9.057578 9.028467 7.932277 6.719882 27 C 8.721731 9.642836 9.418957 8.206835 7.109974 28 C 10.098349 11.025297 10.785734 9.555950 8.477652 29 C 10.818392 11.842146 11.732474 10.563804 9.408593 30 C 10.262229 11.378609 11.429260 10.359366 9.124379 31 C 8.902890 10.037524 10.141436 9.120131 7.859012 32 H 8.776104 9.324981 9.078300 8.236118 7.617330 33 H 8.963159 10.007245 10.206846 9.387760 8.270251 34 H 5.179235 6.053222 5.879603 4.751706 3.581570 35 H 6.789117 8.053932 8.380051 7.520210 6.148722 36 H 2.919069 4.238122 5.260516 5.270893 4.276586 37 H 1.081240 2.128392 3.380734 3.859756 3.390064 38 H 2.142102 1.080318 2.148153 3.394104 3.860548 39 H 3.859077 3.394485 2.147297 1.080344 2.142416 40 H 3.382791 3.860073 3.386969 2.139392 1.079842 41 H 8.313892 9.123190 8.765638 7.496398 6.496679 42 H 11.894011 12.909626 12.775078 11.587166 10.450549 43 H 10.961415 12.127911 12.264941 11.246398 9.981846 44 H 6.681640 7.854140 8.208480 7.468727 6.226856 45 H 5.256720 6.309921 6.553215 5.807219 4.645545 46 H 6.400846 7.378458 7.250737 6.090310 4.866432 47 H 6.771227 7.915828 8.058037 7.084248 5.779829 48 H 7.800506 8.892248 8.882155 7.763761 6.489728 26 27 28 29 30 26 C 0.000000 27 C 1.390617 0.000000 28 C 2.398855 1.382788 0.000000 29 C 2.815062 2.423869 1.382525 0.000000 30 C 2.436515 2.783184 2.378324 1.387566 0.000000 31 C 1.389467 2.373234 2.712707 2.384773 1.379912 32 H 5.218194 5.214313 5.834992 6.420893 6.417390 33 H 3.300577 4.156692 4.572248 4.310763 3.477214 34 H 3.183310 3.590099 4.972382 5.853736 5.615943 35 H 2.703636 3.937615 4.875018 4.940306 4.025555 36 H 7.243405 8.273933 9.541836 9.937316 9.104040 37 H 8.298854 9.146208 10.503540 11.106633 10.427365 38 H 10.028205 10.660668 12.043356 12.826781 12.314338 39 H 8.167345 8.261155 9.564203 10.667422 10.602174 40 H 5.911899 6.181397 7.530409 8.517465 8.330364 41 H 2.139601 1.078042 2.143129 3.396362 3.861123 42 H 3.894304 3.393728 2.137926 1.079545 2.159381 43 H 3.398913 3.862472 3.373388 2.160571 1.079935 44 H 2.875759 4.168495 5.144742 5.203799 4.235389 45 H 3.445754 4.434583 5.671741 6.125774 5.452945 46 H 3.353842 3.616623 4.722471 5.483487 5.317375 47 H 3.999784 4.624193 5.536408 5.918718 5.448675 48 H 2.664998 3.051282 3.808268 4.219127 3.948312 31 32 33 34 35 31 C 0.000000 32 H 5.842167 0.000000 33 H 2.880527 4.148184 0.000000 34 H 4.418241 5.245847 5.154800 0.000000 35 H 2.790232 7.030735 4.431409 3.529141 0.000000 36 H 7.756858 9.289937 8.111626 5.317019 5.193027 37 H 9.051369 9.193454 9.019306 5.714360 6.802384 38 H 10.959534 10.113277 10.800455 7.075939 8.923092 39 H 9.433495 8.275962 9.768738 5.016159 8.055426 40 H 7.121601 7.141591 7.758126 2.780104 5.601028 41 H 3.356971 5.084844 4.841810 3.147708 4.418046 42 H 3.376527 7.119837 5.082986 6.902111 5.938678 43 H 2.127539 7.111747 3.744428 6.532916 4.513224 44 H 2.948162 5.147174 2.581628 3.518225 2.462815 45 H 4.131687 4.646206 3.732740 2.357469 3.242633 46 H 4.343580 7.415368 6.336795 2.616443 3.052907 47 H 4.499845 8.585339 6.694730 3.908901 2.518633 48 H 3.195683 7.636531 5.732900 3.706463 2.477488 36 37 38 39 40 36 H 0.000000 37 H 2.294375 0.000000 38 H 4.698959 2.455549 0.000000 39 H 6.282582 4.940040 4.283866 0.000000 40 H 4.743182 4.280439 4.940364 2.471605 0.000000 41 H 8.202585 8.851049 10.165541 7.446061 5.516300 42 H 10.991461 12.185148 13.898736 11.652992 9.540014 43 H 9.590504 11.040228 13.028724 11.543960 9.234807 44 H 5.564667 6.665630 8.648088 8.022678 5.829171 45 H 4.838242 5.419152 7.146775 6.349870 4.316632 46 H 5.804302 6.840396 8.403360 6.312319 3.980790 47 H 5.411272 6.965882 8.848102 7.492969 5.110354 48 H 6.708664 8.086689 9.882904 8.021176 5.643632 41 42 43 44 45 41 H 0.000000 42 H 4.275223 0.000000 43 H 4.940445 2.522158 0.000000 44 H 4.625749 6.212944 4.688086 0.000000 45 H 4.473276 7.182784 6.117305 1.769755 0.000000 46 H 3.387413 6.436153 6.178770 4.648318 4.312954 47 H 4.742322 6.823445 6.071977 4.784223 4.893001 48 H 3.337967 5.109231 4.701160 4.427056 4.766819 46 47 48 46 H 0.000000 47 H 1.771078 0.000000 48 H 1.766653 1.768341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393118 0.0705369 0.0655106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.1151659988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.0753698151 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.012493 0.000702 -0.002720 Rot= 1.000000 -0.000071 0.000178 -0.000280 Ang= -0.04 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53871831 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027582 0.000031415 -0.000004858 2 9 0.000089553 0.000028701 -0.000091112 3 9 -0.000098945 0.000032237 0.000058815 4 8 -0.000045124 0.000171538 -0.000335234 5 7 0.000129778 -0.000049280 0.000030343 6 7 -0.000011576 0.000014933 0.000010492 7 7 -0.000050699 0.000060487 0.000064702 8 7 0.000126389 -0.000056628 -0.000015827 9 7 0.000003840 -0.000011914 0.000084518 10 6 -0.000038917 -0.000035781 -0.000043888 11 6 0.000032210 -0.000074842 -0.000055903 12 6 -0.000008710 0.000045467 -0.000039849 13 6 0.000121826 0.000059907 0.000075537 14 6 0.000037448 -0.000222706 0.000060949 15 6 0.000133013 0.000010053 0.000052550 16 6 -0.000221433 0.000102317 -0.000073898 17 6 0.000036959 -0.000009887 0.000033281 18 6 -0.000015247 -0.000010390 -0.000042600 19 6 0.000001018 -0.000003362 -0.000182456 20 6 -0.000023203 0.000028373 0.000062813 21 6 -0.000014257 0.000001375 -0.000036233 22 6 0.000045045 -0.000027825 -0.000029528 23 6 -0.000057275 0.000032635 0.000119607 24 6 -0.000012138 0.000000755 -0.000018244 25 6 0.000029394 -0.000043429 0.000015227 26 6 0.000000386 -0.000017131 0.000009757 27 6 -0.000027238 0.000033030 -0.000040281 28 6 0.000145867 -0.000077635 -0.000050350 29 6 -0.000094447 0.000028030 0.000038530 30 6 0.000029903 -0.000025378 0.000037530 31 6 -0.000095598 0.000008984 0.000103822 32 1 -0.000010698 0.000003454 -0.000001876 33 1 -0.000019152 0.000002849 -0.000022192 34 1 -0.000023089 -0.000144752 0.000271593 35 1 -0.000072067 0.000006231 -0.000021286 36 1 0.000000682 -0.000020388 0.000025067 37 1 -0.000035195 0.000035357 -0.000001011 38 1 0.000003494 0.000002272 0.000027317 39 1 0.000041153 -0.000007689 0.000007910 40 1 -0.000019674 0.000030190 -0.000049034 41 1 0.000044381 -0.000032829 0.000060691 42 1 0.000032767 0.000034556 -0.000048953 43 1 -0.000010050 0.000021522 -0.000048483 44 1 -0.000044535 -0.000018013 -0.000015143 45 1 0.000006960 0.000014578 0.000075515 46 1 0.000001896 0.000026803 0.000017059 47 1 -0.000059744 -0.000009213 0.000001574 48 1 -0.000012533 0.000031024 -0.000076957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335234 RMS 0.000069829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307790 RMS 0.000043598 Search for a local minimum. Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -5.98D-06 DEPred=-7.12D-06 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 1.0091D+00 1.0916D-01 Trust test= 8.40D-01 RLast= 3.64D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00179 0.00368 0.00412 0.00529 0.00823 Eigenvalues --- 0.00924 0.01200 0.01265 0.01330 0.01609 Eigenvalues --- 0.01679 0.01755 0.01815 0.01822 0.02021 Eigenvalues --- 0.02120 0.02149 0.02154 0.02167 0.02176 Eigenvalues --- 0.02180 0.02182 0.02199 0.02214 0.02221 Eigenvalues --- 0.02224 0.02264 0.02275 0.02319 0.02329 Eigenvalues --- 0.02357 0.02386 0.02496 0.02516 0.03029 Eigenvalues --- 0.03308 0.04242 0.04599 0.05022 0.05269 Eigenvalues --- 0.05455 0.05619 0.05736 0.05802 0.06060 Eigenvalues --- 0.07553 0.08386 0.08608 0.09644 0.12960 Eigenvalues --- 0.15745 0.15797 0.15987 0.15994 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16011 0.16042 0.16166 0.16323 0.17450 Eigenvalues --- 0.18929 0.19361 0.21097 0.22010 0.22415 Eigenvalues --- 0.22951 0.23191 0.23355 0.23533 0.23767 Eigenvalues --- 0.23881 0.24227 0.24617 0.24958 0.24983 Eigenvalues --- 0.25001 0.25134 0.25357 0.25680 0.26181 Eigenvalues --- 0.26955 0.27698 0.29577 0.29957 0.31267 Eigenvalues --- 0.31940 0.33277 0.34481 0.35038 0.35791 Eigenvalues --- 0.38076 0.38578 0.39609 0.41977 0.42472 Eigenvalues --- 0.42850 0.43319 0.44397 0.45746 0.45900 Eigenvalues --- 0.46079 0.46591 0.46691 0.47313 0.47346 Eigenvalues --- 0.47682 0.47886 0.48516 0.49196 0.49752 Eigenvalues --- 0.49890 0.50569 0.50681 0.51670 0.52542 Eigenvalues --- 0.52937 0.54548 0.54862 0.58253 0.59568 Eigenvalues --- 0.60905 0.61985 0.62452 0.63061 0.63725 Eigenvalues --- 0.64986 0.66337 0.67808 0.68897 0.75086 Eigenvalues --- 0.78812 1.21498 1.38469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.67031828D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00147 0.06158 -0.04710 -0.01543 -0.08685 RFO-DIIS coefs: -0.00505 0.04402 0.04229 -0.00608 0.01116 Iteration 1 RMS(Cart)= 0.00595338 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00001497 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27839 -0.00002 0.00007 -0.00009 -0.00002 3.27836 R2 3.23807 0.00005 -0.00004 0.00018 0.00013 3.23820 R3 2.56689 -0.00011 0.00006 -0.00020 -0.00014 2.56675 R4 2.53151 -0.00012 0.00004 -0.00023 -0.00020 2.53132 R5 2.64721 -0.00008 0.00004 -0.00019 -0.00015 2.64706 R6 1.83067 0.00031 0.00010 0.00037 0.00046 1.83113 R7 2.54729 -0.00005 -0.00001 -0.00005 -0.00007 2.54722 R8 2.54393 -0.00002 0.00002 -0.00005 -0.00002 2.54390 R9 2.71738 -0.00002 0.00005 -0.00000 0.00004 2.71743 R10 2.49112 -0.00000 -0.00001 -0.00000 -0.00001 2.49111 R11 2.56333 0.00000 -0.00002 0.00001 -0.00002 2.56331 R12 2.48339 -0.00005 0.00002 -0.00008 -0.00006 2.48332 R13 2.45648 0.00007 -0.00004 0.00011 0.00007 2.45655 R14 2.60030 -0.00002 0.00010 -0.00012 -0.00001 2.60029 R15 2.18945 0.00006 -0.00004 0.00008 0.00005 2.18950 R16 2.03512 -0.00001 -0.00020 0.00025 0.00004 2.03516 R17 2.03632 0.00003 -0.00023 0.00029 0.00006 2.03638 R18 2.92386 -0.00003 0.00001 0.00005 0.00006 2.92391 R19 2.05477 0.00003 -0.00022 0.00028 0.00006 2.05484 R20 2.05538 0.00006 -0.00020 0.00033 0.00013 2.05550 R21 2.95008 0.00008 0.00001 0.00023 0.00024 2.95032 R22 2.86662 -0.00002 -0.00022 0.00025 0.00003 2.86665 R23 2.88983 -0.00005 -0.00009 -0.00005 -0.00014 2.88969 R24 2.83311 -0.00009 0.00001 -0.00029 -0.00028 2.83283 R25 2.06052 0.00006 -0.00030 0.00036 0.00007 2.06059 R26 2.05600 -0.00001 -0.00021 0.00023 0.00002 2.05602 R27 2.05738 0.00006 -0.00027 0.00036 0.00009 2.05747 R28 2.05682 0.00008 -0.00027 0.00038 0.00011 2.05693 R29 2.58324 -0.00002 -0.00002 -0.00003 -0.00005 2.58319 R30 2.03327 0.00002 -0.00025 0.00030 0.00005 2.03332 R31 2.77045 -0.00004 -0.00007 -0.00002 -0.00009 2.77036 R32 2.69890 -0.00005 0.00007 -0.00015 -0.00008 2.69881 R33 2.64126 -0.00003 0.00003 -0.00007 -0.00004 2.64122 R34 2.64004 0.00002 -0.00002 0.00005 0.00003 2.64007 R35 2.60990 0.00004 -0.00003 0.00009 0.00006 2.60997 R36 2.04325 0.00004 -0.00021 0.00030 0.00009 2.04334 R37 2.64163 -0.00002 0.00002 -0.00004 -0.00003 2.64161 R38 2.04150 0.00003 -0.00021 0.00028 0.00007 2.04157 R39 2.63933 0.00002 0.00002 0.00001 0.00002 2.63935 R40 2.61246 -0.00001 -0.00006 0.00004 -0.00001 2.61245 R41 2.04155 0.00004 -0.00021 0.00030 0.00008 2.04164 R42 2.04060 0.00005 -0.00021 0.00031 0.00010 2.04071 R43 2.62789 0.00000 -0.00007 0.00006 -0.00001 2.62788 R44 2.62571 0.00005 -0.00003 0.00016 0.00013 2.62584 R45 2.61309 -0.00000 0.00002 -0.00002 0.00001 2.61310 R46 2.03720 0.00007 -0.00024 0.00036 0.00012 2.03733 R47 2.61259 0.00005 -0.00002 0.00009 0.00007 2.61267 R48 2.62212 -0.00002 0.00001 -0.00006 -0.00004 2.62208 R49 2.04004 0.00006 -0.00027 0.00037 0.00010 2.04014 R50 2.60766 0.00002 -0.00006 0.00008 0.00002 2.60767 R51 2.04078 0.00004 -0.00025 0.00033 0.00008 2.04086 A1 1.56062 -0.00001 0.00001 -0.00006 -0.00005 1.56057 A2 1.86398 0.00004 0.00003 0.00031 0.00034 1.86431 A3 1.91589 0.00003 0.00001 0.00005 0.00007 1.91595 A4 2.11916 0.00011 -0.00002 0.00034 0.00032 2.11948 A5 2.24542 -0.00014 0.00022 -0.00046 -0.00023 2.24519 A6 1.78101 -0.00005 -0.00006 -0.00004 -0.00010 1.78091 A7 1.78376 -0.00003 -0.00008 0.00001 -0.00007 1.78369 A8 1.95983 -0.00003 -0.00004 -0.00005 -0.00009 1.95973 A9 2.01592 0.00003 0.00010 -0.00001 0.00010 2.01602 A10 2.11954 -0.00001 -0.00010 0.00005 -0.00004 2.11950 A11 2.14769 -0.00002 -0.00001 -0.00005 -0.00006 2.14762 A12 1.92816 0.00001 0.00003 -0.00002 0.00001 1.92817 A13 2.13662 -0.00000 0.00004 0.00006 0.00010 2.13672 A14 2.21837 -0.00001 -0.00005 -0.00006 -0.00011 2.21826 A15 1.97421 -0.00009 -0.00022 0.00006 -0.00016 1.97404 A16 1.88646 0.00005 -0.00023 0.00039 0.00016 1.88661 A17 1.87866 0.00001 0.00025 -0.00037 -0.00012 1.87854 A18 1.92587 -0.00003 0.00031 -0.00044 -0.00014 1.92573 A19 1.89610 0.00008 -0.00023 0.00048 0.00024 1.89634 A20 1.90092 -0.00002 0.00014 -0.00012 0.00002 1.90094 A21 1.92039 0.00006 -0.00016 0.00010 -0.00006 1.92032 A22 1.92739 -0.00004 0.00048 -0.00065 -0.00017 1.92722 A23 1.86262 -0.00004 -0.00028 -0.00020 -0.00048 1.86214 A24 1.90307 0.00002 0.00017 0.00016 0.00033 1.90340 A25 1.93764 -0.00005 -0.00003 0.00033 0.00030 1.93794 A26 1.91268 0.00005 -0.00018 0.00024 0.00006 1.91273 A27 1.93874 -0.00004 0.00004 -0.00023 -0.00019 1.93855 A28 1.92089 -0.00005 0.00009 -0.00068 -0.00058 1.92031 A29 1.87931 0.00004 -0.00020 0.00034 0.00014 1.87945 A30 1.91586 0.00006 -0.00005 0.00038 0.00032 1.91619 A31 1.91359 -0.00001 -0.00005 0.00021 0.00016 1.91375 A32 1.89460 -0.00000 0.00017 -0.00001 0.00016 1.89476 A33 1.91373 -0.00003 0.00023 -0.00034 -0.00011 1.91362 A34 1.93131 -0.00002 0.00002 -0.00012 -0.00010 1.93122 A35 1.92721 -0.00000 0.00010 -0.00009 0.00001 1.92722 A36 1.90081 0.00003 -0.00021 0.00031 0.00010 1.90091 A37 1.89421 0.00002 -0.00011 0.00026 0.00016 1.89436 A38 1.89593 0.00000 -0.00005 -0.00001 -0.00006 1.89587 A39 1.98488 0.00001 0.00001 0.00007 0.00008 1.98496 A40 2.14010 0.00018 0.00025 0.00050 0.00075 2.14086 A41 2.15816 -0.00019 -0.00027 -0.00056 -0.00082 2.15734 A42 1.92938 -0.00001 -0.00000 -0.00002 -0.00002 1.92936 A43 2.11062 0.00003 0.00005 0.00011 0.00016 2.11078 A44 2.24287 -0.00002 -0.00005 -0.00009 -0.00014 2.24273 A45 1.99001 0.00004 0.00002 0.00006 0.00008 1.99010 A46 2.08546 -0.00002 -0.00002 -0.00003 -0.00005 2.08540 A47 2.20766 -0.00002 -0.00001 -0.00003 -0.00003 2.20763 A48 2.11656 0.00002 0.00000 0.00006 0.00006 2.11662 A49 2.09192 -0.00006 -0.00001 -0.00019 -0.00021 2.09172 A50 2.07470 0.00004 0.00001 0.00013 0.00014 2.07485 A51 2.10882 -0.00003 -0.00001 -0.00011 -0.00012 2.10871 A52 2.09510 -0.00000 -0.00001 -0.00004 -0.00005 2.09505 A53 2.07909 0.00004 0.00002 0.00015 0.00017 2.07926 A54 2.09221 -0.00000 -0.00001 -0.00000 -0.00001 2.09221 A55 2.10295 0.00001 0.00002 0.00003 0.00006 2.10300 A56 2.08799 -0.00001 -0.00002 -0.00003 -0.00005 2.08793 A57 2.09460 0.00004 0.00001 0.00008 0.00009 2.09470 A58 2.09869 -0.00006 -0.00000 -0.00018 -0.00018 2.09850 A59 2.08989 0.00003 -0.00001 0.00010 0.00009 2.08998 A60 2.09343 -0.00002 0.00001 -0.00008 -0.00006 2.09337 A61 2.08835 -0.00001 0.00001 -0.00009 -0.00008 2.08827 A62 2.10141 0.00003 -0.00003 0.00017 0.00014 2.10154 A63 2.10727 -0.00001 -0.00000 -0.00005 -0.00005 2.10722 A64 2.07881 -0.00003 0.00001 -0.00020 -0.00019 2.07862 A65 2.09708 0.00005 -0.00000 0.00025 0.00025 2.09732 A66 2.10092 -0.00012 -0.00012 -0.00034 -0.00047 2.10045 A67 2.13634 0.00011 0.00006 0.00042 0.00047 2.13681 A68 2.04593 0.00001 0.00007 -0.00008 -0.00001 2.04592 A69 2.09009 0.00001 0.00002 0.00005 0.00007 2.09017 A70 2.08777 -0.00004 -0.00008 -0.00016 -0.00023 2.08754 A71 2.10528 0.00003 0.00006 0.00010 0.00016 2.10544 A72 2.07167 0.00002 0.00002 0.00005 0.00007 2.07174 A73 2.07432 -0.00000 0.00006 -0.00006 0.00000 2.07432 A74 2.13719 -0.00002 -0.00008 0.00002 -0.00007 2.13713 A75 2.06496 0.00001 0.00004 -0.00003 0.00001 2.06497 A76 2.09495 -0.00002 -0.00007 -0.00002 -0.00009 2.09487 A77 2.12325 0.00001 0.00002 0.00004 0.00007 2.12332 A78 2.07727 0.00002 0.00002 0.00005 0.00007 2.07734 A79 2.12471 -0.00005 0.00001 -0.00028 -0.00027 2.12445 A80 2.08119 0.00003 -0.00003 0.00022 0.00019 2.08138 A81 2.07629 0.00008 0.00001 0.00031 0.00032 2.07661 A82 2.05574 -0.00006 0.00007 -0.00032 -0.00025 2.05548 A83 2.15090 -0.00003 -0.00007 -0.00002 -0.00008 2.15082 A84 3.14364 0.00006 0.00223 -0.00061 0.00162 3.14527 A85 3.14081 0.00009 -0.00007 0.00418 0.00411 3.14493 D1 -0.00047 0.00000 0.00010 -0.00090 -0.00079 -0.00126 D2 3.13097 0.00001 0.00103 0.00018 0.00120 3.13218 D3 0.00630 -0.00000 -0.00008 0.00055 0.00047 0.00677 D4 -3.11079 0.00001 -0.00003 0.00049 0.00045 -3.11034 D5 1.14227 0.00003 0.00484 -0.00155 0.00329 1.14556 D6 -0.95942 -0.00000 0.00442 -0.00140 0.00303 -0.95639 D7 -3.03711 -0.00002 0.00455 -0.00121 0.00334 -3.03377 D8 0.00642 0.00001 -0.00107 0.00095 -0.00012 0.00630 D9 3.07544 0.00000 0.00195 -0.00004 0.00191 3.07735 D10 -0.00839 -0.00004 0.00113 -0.00147 -0.00034 -0.00873 D11 -3.14138 -0.00001 -0.00052 0.00048 -0.00003 -3.14141 D12 -3.07067 -0.00004 -0.00216 -0.00043 -0.00259 -3.07326 D13 0.07953 -0.00001 -0.00381 0.00152 -0.00228 0.07724 D14 -1.40972 -0.00005 -0.00111 0.00008 -0.00104 -1.41075 D15 2.73575 0.00001 -0.00119 0.00033 -0.00087 2.73489 D16 0.68508 0.00000 -0.00137 0.00046 -0.00091 0.68417 D17 1.64440 -0.00006 0.00252 -0.00109 0.00143 1.64583 D18 -0.49332 0.00001 0.00244 -0.00084 0.00160 -0.49172 D19 -2.54399 -0.00000 0.00227 -0.00071 0.00156 -2.54244 D20 -0.00266 0.00001 0.00073 -0.00017 0.00055 -0.00210 D21 3.13085 -0.00001 0.00040 -0.00033 0.00007 3.13092 D22 -0.00213 -0.00004 -0.00009 -0.00067 -0.00075 -0.00289 D23 -3.13550 -0.00001 0.00025 -0.00050 -0.00026 -3.13576 D24 0.00618 0.00004 -0.00062 0.00125 0.00062 0.00680 D25 3.13867 0.00001 0.00111 -0.00082 0.00030 3.13897 D26 -0.00553 0.00000 -0.00010 0.00098 0.00088 -0.00465 D27 -3.13685 -0.00001 -0.00103 -0.00011 -0.00114 -3.13800 D28 0.01066 -0.00001 0.00004 -0.00055 -0.00051 0.01015 D29 -3.14152 -0.00001 -0.00031 -0.00038 -0.00069 3.14098 D30 1.20629 0.00001 -0.00031 0.00023 -0.00009 1.20620 D31 -2.96059 0.00001 0.00029 -0.00041 -0.00012 -2.96071 D32 -0.85167 0.00005 0.00016 0.00020 0.00036 -0.85132 D33 -2.96129 -0.00002 -0.00054 0.00044 -0.00010 -2.96139 D34 -0.84499 -0.00001 0.00006 -0.00019 -0.00013 -0.84512 D35 1.26393 0.00003 -0.00007 0.00042 0.00035 1.26428 D36 -0.87850 -0.00000 -0.00033 0.00033 -0.00000 -0.87851 D37 1.23780 -0.00000 0.00027 -0.00031 -0.00004 1.23776 D38 -2.93647 0.00004 0.00014 0.00030 0.00044 -2.93602 D39 -0.96294 0.00002 0.00016 0.00036 0.00052 -0.96243 D40 1.16256 0.00004 0.00018 0.00022 0.00040 1.16297 D41 -3.05841 0.00003 0.00032 0.00003 0.00035 -3.05807 D42 -3.07498 -0.00004 -0.00006 0.00054 0.00048 -3.07449 D43 -0.94947 -0.00002 -0.00003 0.00040 0.00037 -0.94910 D44 1.11274 -0.00003 0.00011 0.00021 0.00031 1.11305 D45 1.08408 -0.00002 -0.00002 -0.00012 -0.00014 1.08395 D46 -3.07360 -0.00000 0.00001 -0.00026 -0.00025 -3.07385 D47 -1.01139 -0.00001 0.00015 -0.00045 -0.00031 -1.01169 D48 0.06331 0.00000 0.00052 -0.00017 0.00034 0.06365 D49 -3.08033 0.00002 0.00019 0.00027 0.00046 -3.07987 D50 2.15603 0.00002 0.00013 0.00001 0.00014 2.15618 D51 -0.98761 0.00003 -0.00020 0.00046 0.00026 -0.98735 D52 -2.02391 0.00004 0.00020 0.00059 0.00079 -2.02312 D53 1.11563 0.00006 -0.00012 0.00103 0.00090 1.11653 D54 1.00962 -0.00002 -0.00077 0.00014 -0.00063 1.00900 D55 3.10671 -0.00001 -0.00087 0.00024 -0.00063 3.10608 D56 -1.07672 -0.00003 -0.00085 0.00009 -0.00076 -1.07748 D57 -1.11881 0.00003 -0.00088 0.00089 0.00002 -1.11880 D58 0.97827 0.00003 -0.00097 0.00099 0.00001 0.97829 D59 3.07803 0.00002 -0.00095 0.00084 -0.00012 3.07791 D60 3.08461 -0.00000 -0.00102 0.00055 -0.00047 3.08414 D61 -1.10149 0.00000 -0.00112 0.00065 -0.00047 -1.10196 D62 0.99827 -0.00001 -0.00110 0.00050 -0.00060 0.99767 D63 2.32280 -0.00002 -0.00518 -0.00251 -0.00769 2.31511 D64 -0.82996 -0.00001 -0.00416 -0.00133 -0.00549 -0.83545 D65 -1.82133 -0.00006 -0.00510 -0.00300 -0.00810 -1.82944 D66 1.30909 -0.00005 -0.00409 -0.00182 -0.00590 1.30319 D67 0.27005 -0.00003 -0.00509 -0.00253 -0.00762 0.26242 D68 -2.88271 -0.00002 -0.00407 -0.00135 -0.00542 -2.88814 D69 -0.01081 0.00001 0.00004 -0.00013 -0.00009 -0.01090 D70 -3.14094 0.00001 0.00042 -0.00031 0.00010 -3.14084 D71 3.10392 -0.00000 -0.00001 -0.00006 -0.00007 3.10385 D72 -0.02621 -0.00000 0.00037 -0.00025 0.00013 -0.02608 D73 2.88419 -0.00000 0.00252 -0.00155 0.00096 2.88515 D74 -0.25762 -0.00001 0.00246 -0.00193 0.00053 -0.25709 D75 -0.26944 -0.00001 0.00212 -0.00136 0.00076 -0.26868 D76 2.87194 -0.00002 0.00207 -0.00173 0.00033 2.87227 D77 3.13106 -0.00002 -0.00028 -0.00035 -0.00063 3.13043 D78 -0.03081 -0.00002 -0.00015 -0.00041 -0.00056 -0.03137 D79 -0.01032 -0.00001 -0.00023 0.00002 -0.00021 -0.01053 D80 3.11100 -0.00001 -0.00010 -0.00004 -0.00013 3.11086 D81 -3.13415 0.00001 0.00030 0.00029 0.00060 -3.13355 D82 -0.00035 0.00001 0.00044 0.00024 0.00068 0.00033 D83 0.00723 0.00001 0.00025 -0.00007 0.00018 0.00741 D84 3.14103 0.00001 0.00039 -0.00013 0.00026 3.14129 D85 0.00603 0.00000 0.00002 -0.00003 -0.00002 0.00602 D86 3.13797 0.00000 0.00005 0.00000 0.00005 3.13803 D87 -3.11546 0.00000 -0.00011 0.00002 -0.00009 -3.11555 D88 0.01648 0.00000 -0.00008 0.00006 -0.00002 0.01646 D89 3.14018 0.00001 0.00021 0.00038 0.00059 3.14077 D90 0.00144 0.00001 0.00017 0.00010 0.00027 0.00171 D91 0.00816 0.00001 0.00018 0.00034 0.00052 0.00868 D92 -3.13058 0.00001 0.00014 0.00006 0.00020 -3.13038 D93 3.13997 -0.00001 -0.00019 -0.00043 -0.00062 3.13935 D94 0.00081 -0.00001 -0.00031 -0.00031 -0.00062 0.00019 D95 -0.00448 -0.00001 -0.00015 -0.00015 -0.00030 -0.00478 D96 3.13954 -0.00001 -0.00027 -0.00003 -0.00030 3.13924 D97 0.00008 0.00000 -0.00007 0.00014 0.00007 0.00015 D98 -3.13364 0.00000 -0.00021 0.00020 -0.00001 -3.13365 D99 3.13923 0.00000 0.00005 0.00002 0.00007 3.13930 D100 0.00551 0.00000 -0.00008 0.00007 -0.00001 0.00550 D101 3.13465 0.00001 -0.00018 0.00032 0.00014 3.13479 D102 -0.01670 0.00000 -0.00033 0.00021 -0.00012 -0.01682 D103 -0.00500 -0.00001 0.00013 -0.00010 0.00003 -0.00497 D104 3.12683 -0.00001 -0.00002 -0.00021 -0.00023 3.12661 D105 0.03235 0.00002 -0.00059 0.00082 0.00023 0.03258 D106 -3.13440 -0.00001 0.00007 -0.00043 -0.00036 -3.13476 D107 -3.11123 0.00004 -0.00091 0.00125 0.00034 -3.11089 D108 0.00520 0.00000 -0.00024 -0.00001 -0.00025 0.00495 D109 -3.13971 0.00001 -0.00002 0.00019 0.00017 -3.13954 D110 -0.00074 0.00001 0.00007 0.00014 0.00021 -0.00053 D111 0.01174 0.00001 0.00013 0.00030 0.00043 0.01217 D112 -3.13248 0.00001 0.00022 0.00025 0.00047 -3.13200 D113 -3.13772 -0.00000 -0.00008 -0.00012 -0.00020 -3.13792 D114 -0.00415 -0.00002 -0.00006 -0.00048 -0.00055 -0.00469 D115 0.00650 -0.00000 -0.00017 -0.00007 -0.00024 0.00626 D116 3.14007 -0.00002 -0.00016 -0.00043 -0.00059 3.13949 D117 -0.00626 -0.00000 0.00006 -0.00004 0.00002 -0.00624 D118 3.12986 -0.00001 0.00032 -0.00036 -0.00004 3.12982 D119 -3.13970 0.00001 0.00005 0.00033 0.00038 -3.13932 D120 -0.00358 0.00001 0.00030 0.00001 0.00032 -0.00326 D121 3.11720 -0.00003 0.00081 -0.00115 -0.00035 3.11685 D122 0.00049 0.00000 0.00015 0.00008 0.00022 0.00072 D123 -0.01906 -0.00002 0.00056 -0.00084 -0.00029 -0.01935 D124 -3.13577 0.00001 -0.00010 0.00039 0.00029 -3.13548 Item Value Threshold Converged? Maximum Force 0.000308 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.024903 0.000006 NO RMS Displacement 0.005955 0.000004 NO Predicted change in Energy=-1.803293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910651 8.050737 6.672127 2 9 0 -1.749783 11.009125 3.037971 3 9 0 2.291149 9.254754 -0.102512 4 8 0 1.179574 8.319394 4.441072 5 7 0 1.095308 11.257693 5.001388 6 7 0 2.351876 11.038814 5.437326 7 7 0 2.240335 12.960249 4.248417 8 7 0 -0.469179 7.325214 6.506431 9 7 0 3.565102 4.047698 12.066726 10 6 0 2.994599 12.086514 4.960892 11 6 0 1.051995 12.400907 4.291902 12 6 0 0.045134 10.302255 5.229694 13 6 0 0.059669 9.130917 4.218856 14 6 0 -1.253881 8.302531 4.379613 15 6 0 -1.245519 7.075949 3.466516 16 6 0 -1.418041 7.872180 5.806170 17 6 0 -2.178040 7.336961 8.046960 18 6 0 -0.874689 7.018673 7.785104 19 6 0 2.817309 4.554295 11.341058 20 6 0 0.073224 6.393433 8.712321 21 6 0 -0.182384 6.340943 10.085419 22 6 0 0.711061 5.737971 10.948966 23 6 0 1.890839 5.177658 10.450730 24 6 0 2.159926 5.233028 9.081332 25 6 0 1.257597 5.835564 8.224646 26 6 0 0.167622 9.642017 2.794668 27 6 0 1.203723 9.214648 1.971472 28 6 0 1.285821 9.682148 0.672699 29 6 0 0.367796 10.571006 0.144832 30 6 0 -0.666524 11.009903 0.958977 31 6 0 -0.744351 10.540366 2.254223 32 1 0 4.046745 12.229633 5.140755 33 1 0 0.142801 12.770908 3.847264 34 1 0 1.063003 7.913420 5.313165 35 1 0 -2.089200 8.951338 4.114468 36 1 0 -2.739563 7.171486 8.949764 37 1 0 -1.079520 6.791931 10.486596 38 1 0 0.509744 5.703287 12.009832 39 1 0 3.073260 4.801397 8.698246 40 1 0 1.458492 5.873931 7.164296 41 1 0 1.941022 8.528433 2.355941 42 1 0 0.470553 10.912239 -0.874251 43 1 0 -1.407614 11.712077 0.606713 44 1 0 -0.905532 10.828197 5.185005 45 1 0 0.178393 9.899200 6.231159 46 1 0 -0.379008 6.457913 3.692189 47 1 0 -2.148098 6.484217 3.610099 48 1 0 -1.191457 7.379856 2.422720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827708 0.000000 3 F 8.625781 5.410136 0.000000 4 O 4.666875 4.217164 4.770183 0.000000 5 N 5.396632 3.465736 5.611736 2.992433 0.000000 6 N 6.176368 4.751988 5.820340 3.124430 1.347930 7 N 7.517336 4.603597 5.715229 4.764438 2.185578 8 N 2.552376 5.219325 7.417591 2.823559 4.491899 9 N 9.330670 12.578866 13.297622 9.060283 10.392445 10 C 7.354441 5.231400 5.843951 4.213754 2.072653 11 C 6.347599 3.370365 5.544786 4.086231 1.346175 12 C 3.985802 2.919767 5.879987 2.416737 1.438001 13 C 4.001016 2.862913 4.865085 1.400762 2.491602 14 C 2.839701 3.061302 5.793394 2.434290 3.826000 15 C 3.741499 3.988459 5.476602 2.894303 5.032125 16 C 1.734834 4.196832 7.112110 2.968349 4.292585 17 C 1.713581 6.225605 9.490283 5.024059 5.946634 18 C 2.539491 6.262968 8.788463 4.134540 5.440519 19 C 8.175178 11.465792 12.382505 8.029193 9.385747 20 C 3.976501 7.538316 9.529303 4.814240 6.202959 21 C 4.692270 8.597394 10.881295 6.134154 7.187093 22 C 6.062758 9.819606 11.704683 7.016832 8.123341 23 C 6.751794 10.109853 11.320507 6.818533 8.203354 24 C 6.281282 9.228832 10.026689 5.658512 7.353635 25 C 4.969064 7.919070 9.060941 4.526691 6.309930 26 C 5.200252 2.367408 3.612892 2.341800 2.888013 27 C 6.354441 3.616734 2.342117 2.626973 3.655978 28 C 7.501001 4.070660 1.339515 4.008619 4.610443 29 C 7.726936 3.611972 2.343711 4.917968 4.958522 30 C 6.814166 2.344284 3.599323 4.771992 4.416621 31 C 5.514434 1.358267 4.052314 3.662856 3.383166 32 H 8.259154 6.285783 6.278843 4.899000 3.110478 33 H 6.291537 2.709374 5.707842 4.609066 2.128166 34 H 4.201851 4.761476 5.712887 0.968994 3.358929 35 H 2.833282 2.347027 6.087892 3.345281 4.030755 36 H 2.447444 7.117333 10.563700 6.083225 6.855143 37 H 4.414499 8.585801 11.382272 6.632120 7.400028 38 H 6.760230 10.665442 12.747360 8.036094 8.961729 39 H 7.104263 9.686916 9.894313 5.838311 7.698234 40 H 4.906131 7.327332 8.057902 3.670699 5.813344 41 H 6.511251 4.499004 2.587299 2.229635 3.893903 42 H 8.750346 4.499418 2.580195 5.956359 5.918850 43 H 7.242498 2.553867 4.496919 5.736389 5.077819 44 H 3.734476 2.314141 6.375917 3.345922 2.054639 45 H 3.626769 3.891817 6.707789 2.588931 2.049042 46 H 4.222124 4.797974 5.417731 2.540691 5.188978 47 H 3.522994 4.578294 6.416094 3.889960 5.936450 48 H 4.632836 3.723152 4.692609 3.252424 5.188105 6 7 8 9 10 6 N 0.000000 7 N 2.262269 0.000000 8 N 4.784575 6.647835 0.000000 9 N 9.710641 11.929565 7.611466 0.000000 10 C 1.318241 1.356446 6.087399 10.744344 0.000000 11 C 2.203858 1.314118 5.742889 11.685021 2.078485 12 C 2.430368 3.584235 3.279840 9.912349 3.457626 13 C 3.221639 4.406809 2.961966 9.985802 4.230838 14 C 4.648386 5.824182 2.468656 10.020874 5.718916 15 C 5.703476 6.883860 3.147367 10.309025 6.731829 16 C 4.937194 6.457457 1.299952 8.868649 6.160072 17 C 6.405782 8.097675 2.300777 7.743478 7.670610 18 C 5.664302 7.583789 1.376013 6.846220 6.973563 19 C 8.781779 11.013560 6.469359 1.158633 9.872804 20 C 6.123512 8.230788 2.455274 5.380308 7.417467 21 C 7.077940 9.151796 3.722928 4.819565 8.328601 22 C 7.821086 9.969821 4.862965 3.500280 9.020841 23 C 7.726572 9.957889 5.073379 2.586776 8.893194 24 C 6.857315 9.114465 4.233149 3.506010 8.040210 25 C 6.003366 8.218108 2.855359 4.825207 7.262482 26 C 3.702114 4.173750 4.421569 11.349464 4.319710 27 C 4.081419 4.504283 5.189837 11.583938 4.515693 28 C 5.067415 4.943966 6.532044 12.913792 5.204757 29 C 5.671500 5.104340 7.190663 13.960941 5.691335 30 C 5.400666 4.803551 6.662592 13.775379 5.529760 31 C 4.468470 4.329087 5.337995 12.530417 4.867893 32 H 2.092507 2.143171 6.805289 10.730569 1.076961 33 H 3.226215 2.143927 6.091081 12.464594 3.137087 34 H 3.383001 5.290584 2.029150 8.174038 4.611927 35 H 5.082388 5.902048 3.315152 10.920404 6.032476 36 H 7.294943 8.967264 3.338885 7.695603 8.541031 37 H 7.436775 9.380003 4.061849 5.621401 8.669744 38 H 8.663667 10.765593 5.820340 3.475547 9.828919 39 H 7.075263 9.330680 4.870583 3.486636 8.188219 40 H 5.518747 7.702566 2.500984 5.639748 6.768368 41 H 3.995717 4.828255 4.948068 10.817300 4.533844 42 H 6.587216 5.793807 8.259801 14.972210 6.465186 43 H 6.158075 5.303535 7.411606 14.656143 6.203109 44 H 3.273948 3.913991 3.769278 10.645178 4.104219 45 H 2.579326 4.189617 2.668431 8.931054 3.785359 46 H 5.611406 7.032120 2.946235 9.565459 6.683710 47 H 6.658294 7.848871 3.451780 10.492465 7.723840 48 H 5.918702 6.800820 4.147453 11.257663 6.791024 11 12 13 14 15 11 C 0.000000 12 C 2.509495 0.000000 13 C 3.418024 1.547268 0.000000 14 C 4.703344 2.531595 1.561244 0.000000 15 C 5.857902 3.896618 2.548023 1.529157 0.000000 16 C 5.376193 2.894559 2.507511 1.499071 2.477444 17 C 7.083583 4.655369 4.783305 3.903310 4.681686 18 C 6.699479 4.261233 4.248850 3.659159 4.334859 19 C 10.694683 8.835879 8.903696 8.893006 9.212692 20 C 7.522489 5.235300 5.261676 4.917136 5.451915 21 C 8.474179 6.270712 6.500701 6.127981 6.743913 22 C 9.424832 7.347532 7.565103 7.320817 7.848914 23 C 9.529436 7.545021 7.603794 7.517483 7.887933 24 C 8.691643 6.708542 6.576344 6.571308 6.820526 25 C 7.655879 5.512815 5.323602 5.213226 5.517603 26 C 3.261181 2.525919 1.516967 2.515342 3.005504 27 C 3.944574 3.625083 2.523213 3.559624 3.578823 28 C 4.532654 4.763406 3.792431 4.700494 4.583162 29 C 4.584196 5.102171 4.332028 5.070423 5.084466 30 C 3.999574 4.387055 3.832070 4.401773 4.700956 31 C 3.292508 3.087622 2.548093 3.128068 3.704458 32 H 3.117437 4.442475 5.133100 6.640641 7.574404 33 H 1.077607 2.831060 3.659854 4.711742 5.874093 34 H 4.602243 2.597991 1.920023 2.528019 3.072579 35 H 4.668845 2.761175 2.158885 1.090417 2.156090 36 H 7.963570 5.603140 5.835800 4.936880 5.683951 37 H 8.624280 6.420455 6.786249 6.293453 7.027784 38 H 10.233210 8.205890 8.523527 8.251465 8.829121 39 H 9.014097 7.173551 6.920362 7.045047 7.155169 40 H 7.142640 5.034910 4.608718 4.583615 4.736042 41 H 4.419771 3.872892 2.715313 3.788626 3.673844 42 H 5.407712 6.149082 5.411254 6.114519 6.041878 43 H 4.483836 5.046784 4.675777 5.087575 5.449627 44 H 2.665139 1.087372 2.178490 2.673759 4.141034 45 H 3.283663 1.087724 2.157248 2.833546 4.200181 46 H 6.142199 4.162065 2.759486 2.154198 1.087997 47 H 6.761115 4.691564 3.499977 2.167497 1.088766 48 H 5.808431 4.236588 2.803147 2.164407 1.088482 16 17 18 19 20 16 C 0.000000 17 C 2.425943 0.000000 18 C 2.222586 1.366967 0.000000 19 C 7.718907 6.599076 5.687601 0.000000 20 C 3.585565 2.530047 1.466014 4.221692 0.000000 21 C 4.709937 3.021590 2.496007 3.710377 1.397672 22 C 5.961231 4.396056 3.763618 2.447673 2.416412 23 C 6.307224 5.195813 4.259465 1.428150 2.793545 24 C 5.522107 4.930964 3.752016 2.449324 2.415996 25 C 4.141965 3.753580 2.477820 3.713000 1.397063 26 C 3.836117 6.196933 5.733481 10.293033 6.751357 27 C 4.835366 7.202332 6.552894 10.588280 7.394344 28 C 6.077777 8.478087 7.896089 11.935418 8.770494 29 C 6.521013 8.909767 8.516842 12.944357 9.536286 30 C 5.822831 8.124943 7.910074 12.712182 9.053915 31 C 4.493262 6.772966 6.558198 11.449411 7.718323 32 H 7.020972 8.433992 7.639843 9.943142 7.912407 33 H 5.501916 7.249244 7.044862 11.437773 8.021584 34 H 2.529887 4.279053 3.265839 7.120168 3.852828 35 H 2.115867 4.251894 4.322476 9.779131 5.688516 36 H 3.481318 1.075985 2.203982 6.591418 2.928057 37 H 4.815384 2.730499 2.718718 4.574100 2.153061 38 H 6.848786 5.059390 4.636293 2.663136 3.397120 39 H 6.161623 5.867658 4.619139 2.666650 3.396320 40 H 3.756587 4.017949 2.671998 4.586192 2.141315 41 H 4.859840 7.125586 6.299478 9.863771 6.960637 42 H 7.578705 9.969236 9.589263 13.969412 10.605652 43 H 6.463689 8.665592 8.593099 13.576081 9.807229 44 H 3.063747 4.690287 4.612368 9.545594 5.750395 45 H 2.614962 3.926191 3.438191 7.851302 4.296234 46 H 2.747481 4.793044 4.160782 8.505609 5.040873 47 H 2.698546 4.518164 4.397486 9.388694 5.565536 48 H 3.426581 5.710277 5.383861 10.177953 6.490880 21 22 23 24 25 21 C 0.000000 22 C 1.381135 0.000000 23 C 2.405189 1.397879 0.000000 24 C 2.778864 2.417071 1.396683 0.000000 25 C 2.406539 2.780314 2.406093 1.382447 0.000000 26 C 8.010908 9.057013 9.028580 7.932882 6.720253 27 C 8.718693 9.639782 9.416327 8.204738 7.107974 28 C 10.095473 11.022185 10.782689 9.553212 8.475194 29 C 10.817180 11.840835 11.731129 10.562517 9.407420 30 C 10.262823 11.379407 11.430160 10.360201 9.125019 31 C 8.903853 10.038913 10.143253 9.122066 7.860592 32 H 8.775643 9.327582 9.087030 8.248680 7.627178 33 H 8.964640 10.010959 10.213660 9.395952 8.276669 34 H 5.176686 6.051338 5.879139 4.752560 3.582189 35 H 6.789872 8.054661 8.380309 7.520016 6.148387 36 H 2.918677 4.237756 5.260120 5.270666 4.276421 37 H 1.081290 2.128567 3.380857 3.859917 3.390158 38 H 2.142198 1.080355 2.148140 3.394164 3.860623 39 H 3.859232 3.394539 2.147299 1.080388 2.142529 40 H 3.382829 3.860164 3.387088 2.139578 1.079895 41 H 8.308959 9.118090 8.761040 7.492564 6.493098 42 H 11.892748 12.908112 12.773325 11.585382 10.449019 43 H 10.963400 12.130166 12.267155 11.248316 9.983470 44 H 6.683745 7.857927 8.214386 7.475581 6.232570 45 H 5.258010 6.313261 6.559741 5.815765 4.653150 46 H 6.397322 7.373424 7.243558 6.081891 4.858906 47 H 6.768628 7.911425 8.050735 7.075234 5.771790 48 H 7.798366 8.888882 8.876889 7.757432 6.484215 26 27 28 29 30 26 C 0.000000 27 C 1.390612 0.000000 28 C 2.398903 1.382791 0.000000 29 C 2.815088 2.423860 1.382563 0.000000 30 C 2.436529 2.783148 2.378348 1.387544 0.000000 31 C 1.389534 2.373282 2.712813 2.384814 1.379922 32 H 5.219912 5.217017 5.837457 6.422223 6.417937 33 H 3.301292 4.158261 4.574363 4.312562 3.478268 34 H 3.183172 3.588859 4.971114 5.853011 5.615908 35 H 2.704099 3.937652 4.875513 4.941473 4.027259 36 H 7.241578 8.271673 9.540280 9.936762 9.104044 37 H 8.297235 9.142762 10.500513 11.105323 10.427722 38 H 10.027456 10.657388 12.040109 12.825484 12.315242 39 H 8.168633 8.259627 9.561699 10.666246 10.603199 40 H 5.912569 6.179863 7.528158 8.516161 8.330659 41 H 2.139509 1.078107 2.143280 3.396490 3.861152 42 H 3.894381 3.393744 2.137952 1.079597 2.159446 43 H 3.399068 3.862487 3.373360 2.160430 1.079979 44 H 2.876177 4.168848 5.145519 5.204888 4.236681 45 H 3.446118 4.434506 5.671860 6.126220 5.453756 46 H 3.353038 3.614622 4.720664 5.482608 5.317304 47 H 3.999898 4.623316 5.535963 5.919429 5.450261 48 H 2.665111 3.050733 3.807891 4.219417 3.949094 31 32 33 34 35 31 C 0.000000 32 H 5.842969 0.000000 33 H 2.880996 4.148117 0.000000 34 H 4.418653 5.249965 5.156629 0.000000 35 H 2.791798 7.032090 4.431968 3.528531 0.000000 36 H 7.756319 9.281561 8.105372 5.313645 5.193355 37 H 9.051799 9.188319 9.017925 5.710738 6.803419 38 H 10.960930 10.113742 10.803399 7.073622 8.924187 39 H 9.435855 8.293498 9.779198 5.018426 8.055062 40 H 7.122987 7.154629 7.765439 2.782555 5.599822 41 H 3.356999 5.088040 4.843164 3.145526 4.417460 42 H 3.376630 7.120743 5.084759 6.901307 5.940100 43 H 2.127702 7.111641 3.745141 6.533333 4.515593 44 H 2.949290 5.146944 2.581217 3.519584 2.463679 45 H 4.132623 4.645864 3.732416 2.359781 3.243578 46 H 4.343690 7.416089 6.336421 2.612558 3.052907 47 H 4.501250 8.586547 6.695293 3.905666 2.518838 48 H 3.196423 7.638508 5.733499 3.704315 2.477400 36 37 38 39 40 36 H 0.000000 37 H 2.293830 0.000000 38 H 4.698683 2.455841 0.000000 39 H 6.282475 4.940244 4.283879 0.000000 40 H 4.742911 4.280410 4.940491 2.472005 0.000000 41 H 8.199249 8.845715 10.160099 7.442956 5.513574 42 H 10.991331 12.183945 13.897277 11.651145 9.538282 43 H 9.591536 11.042082 13.031229 11.545936 9.235822 44 H 5.559551 6.665476 8.651356 8.030938 5.835319 45 H 4.831739 5.417214 7.149023 6.360375 4.325758 46 H 5.807193 6.838586 8.398959 6.302603 3.971520 47 H 5.416105 6.965828 8.844743 7.482226 5.100221 48 H 6.711360 8.086055 9.880166 8.013644 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.275389 0.000000 43 H 4.940521 2.522005 0.000000 44 H 4.625515 6.214118 4.689786 0.000000 45 H 4.472492 7.183207 6.118524 1.769849 0.000000 46 H 3.384546 6.435460 6.179355 4.648129 4.312716 47 H 4.740530 6.824523 6.074468 4.784815 4.893324 48 H 3.337081 5.109797 4.702420 4.427531 4.767367 46 47 48 46 H 0.000000 47 H 1.771189 0.000000 48 H 1.766805 1.768389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393239 0.0704884 0.0655342 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.0765820718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.0367864712 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.007158 0.002284 -0.001855 Rot= 1.000000 -0.000065 -0.000068 0.000173 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53872013 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000040419 -0.000042230 -0.000029202 2 9 0.000061119 -0.000040615 0.000010503 3 9 -0.000025428 0.000011764 0.000014987 4 8 -0.000018888 0.000039802 -0.000062296 5 7 0.000024528 -0.000019759 0.000037755 6 7 -0.000017233 0.000006662 -0.000015106 7 7 0.000006266 -0.000017203 -0.000035551 8 7 0.000050876 -0.000098808 0.000006784 9 7 0.000041403 -0.000025426 -0.000055884 10 6 0.000023915 0.000022626 0.000033180 11 6 -0.000031351 -0.000012342 -0.000009206 12 6 -0.000004448 -0.000017480 -0.000101870 13 6 0.000126593 0.000040289 0.000033366 14 6 0.000004428 -0.000116354 0.000024721 15 6 0.000075669 -0.000004358 0.000031922 16 6 -0.000159765 0.000141526 -0.000012134 17 6 0.000014368 0.000026119 0.000040088 18 6 0.000003496 0.000015347 -0.000040826 19 6 -0.000099459 0.000054979 0.000111086 20 6 -0.000014111 -0.000005841 0.000043047 21 6 0.000003492 0.000001699 -0.000016760 22 6 0.000018077 -0.000020549 0.000018358 23 6 0.000034887 -0.000019931 -0.000038098 24 6 -0.000022314 0.000011177 -0.000027188 25 6 0.000035930 -0.000023512 -0.000011990 26 6 -0.000053049 0.000064212 -0.000004701 27 6 0.000009171 0.000014861 -0.000061577 28 6 0.000058101 -0.000039042 -0.000006795 29 6 -0.000040848 0.000007402 0.000015298 30 6 0.000028567 -0.000009962 -0.000007855 31 6 -0.000033412 0.000021148 0.000090572 32 1 -0.000024334 -0.000001127 -0.000002831 33 1 -0.000003039 -0.000008437 0.000005392 34 1 -0.000002570 -0.000040330 0.000089269 35 1 -0.000055394 0.000028660 -0.000033692 36 1 -0.000005349 -0.000007908 -0.000002016 37 1 0.000001802 0.000011453 0.000002434 38 1 0.000003446 -0.000000209 0.000000362 39 1 0.000007344 -0.000000038 0.000007054 40 1 -0.000016473 0.000013104 -0.000010326 41 1 0.000009655 -0.000004191 0.000011195 42 1 0.000012696 0.000013226 -0.000020201 43 1 -0.000000330 0.000001689 -0.000011359 44 1 -0.000019721 -0.000005241 -0.000012495 45 1 -0.000008320 -0.000003302 0.000035020 46 1 -0.000015576 0.000020353 0.000003112 47 1 -0.000025167 -0.000001583 -0.000002282 48 1 0.000000331 0.000017680 -0.000033261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159765 RMS 0.000039859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140276 RMS 0.000028513 Search for a local minimum. Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -1.82D-06 DEPred=-1.80D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 1.0091D+00 5.8346D-02 Trust test= 1.01D+00 RLast= 1.94D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00200 0.00283 0.00414 0.00421 0.00824 Eigenvalues --- 0.00931 0.01202 0.01262 0.01366 0.01653 Eigenvalues --- 0.01750 0.01807 0.01823 0.01972 0.02044 Eigenvalues --- 0.02124 0.02149 0.02154 0.02177 0.02179 Eigenvalues --- 0.02182 0.02199 0.02203 0.02214 0.02220 Eigenvalues --- 0.02263 0.02275 0.02286 0.02328 0.02351 Eigenvalues --- 0.02377 0.02468 0.02503 0.02530 0.03117 Eigenvalues --- 0.03491 0.04593 0.05002 0.05069 0.05286 Eigenvalues --- 0.05477 0.05615 0.05737 0.05802 0.06306 Eigenvalues --- 0.07687 0.08485 0.09015 0.09654 0.12917 Eigenvalues --- 0.15675 0.15773 0.15958 0.15989 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16014 0.16040 0.16088 0.16329 0.17253 Eigenvalues --- 0.18900 0.19351 0.21090 0.22020 0.22410 Eigenvalues --- 0.22944 0.23160 0.23317 0.23385 0.23727 Eigenvalues --- 0.23875 0.24246 0.24535 0.24842 0.24982 Eigenvalues --- 0.25004 0.25084 0.25299 0.25533 0.26390 Eigenvalues --- 0.27085 0.28570 0.29730 0.30547 0.31512 Eigenvalues --- 0.32249 0.34261 0.34821 0.35054 0.35924 Eigenvalues --- 0.37935 0.38902 0.39385 0.41981 0.42485 Eigenvalues --- 0.42764 0.43389 0.44748 0.45754 0.45902 Eigenvalues --- 0.46098 0.46572 0.46935 0.47323 0.47343 Eigenvalues --- 0.47679 0.48482 0.48673 0.49270 0.49732 Eigenvalues --- 0.49871 0.50490 0.50703 0.51599 0.52428 Eigenvalues --- 0.52736 0.54506 0.54865 0.58275 0.59567 Eigenvalues --- 0.60920 0.61993 0.62457 0.63061 0.63711 Eigenvalues --- 0.64999 0.66361 0.67809 0.68957 0.75106 Eigenvalues --- 0.78809 1.20296 1.38478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.47811478D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17211 0.19307 -0.34217 -0.23044 0.12826 RFO-DIIS coefs: -0.04404 0.04703 0.03691 0.01466 0.02461 Iteration 1 RMS(Cart)= 0.00581168 RMS(Int)= 0.00000750 Iteration 2 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27836 -0.00005 0.00001 -0.00012 -0.00011 3.27825 R2 3.23820 0.00003 0.00013 -0.00002 0.00011 3.23831 R3 2.56675 -0.00005 -0.00011 -0.00003 -0.00014 2.56661 R4 2.53132 -0.00003 -0.00020 0.00005 -0.00015 2.53117 R5 2.64706 -0.00001 -0.00017 0.00008 -0.00009 2.64697 R6 1.83113 0.00010 0.00028 0.00005 0.00033 1.83146 R7 2.54722 -0.00002 -0.00000 -0.00006 -0.00006 2.54716 R8 2.54390 -0.00002 -0.00006 0.00005 -0.00001 2.54389 R9 2.71743 -0.00003 -0.00007 0.00008 0.00001 2.71744 R10 2.49111 0.00001 -0.00002 0.00003 0.00000 2.49111 R11 2.56331 0.00001 -0.00004 0.00004 -0.00000 2.56331 R12 2.48332 0.00000 -0.00003 -0.00000 -0.00003 2.48329 R13 2.45655 0.00007 0.00005 0.00007 0.00011 2.45667 R14 2.60029 -0.00002 0.00007 -0.00010 -0.00002 2.60026 R15 2.18950 0.00000 0.00002 0.00001 0.00003 2.18953 R16 2.03516 -0.00002 -0.00008 0.00007 -0.00002 2.03515 R17 2.03638 -0.00000 -0.00008 0.00008 0.00001 2.03639 R18 2.92391 -0.00009 -0.00019 0.00008 -0.00011 2.92380 R19 2.05484 0.00001 -0.00007 0.00011 0.00004 2.05488 R20 2.05550 0.00003 0.00001 0.00009 0.00010 2.05560 R21 2.95032 0.00007 0.00024 0.00006 0.00030 2.95063 R22 2.86665 -0.00001 -0.00002 0.00000 -0.00002 2.86663 R23 2.88969 -0.00003 -0.00020 0.00004 -0.00016 2.88953 R24 2.83283 -0.00002 -0.00014 -0.00008 -0.00022 2.83261 R25 2.06059 0.00007 -0.00005 0.00014 0.00009 2.06068 R26 2.05602 -0.00002 -0.00014 0.00009 -0.00005 2.05597 R27 2.05747 0.00002 -0.00009 0.00014 0.00006 2.05753 R28 2.05693 0.00004 -0.00004 0.00012 0.00008 2.05702 R29 2.58319 0.00001 -0.00004 0.00002 -0.00001 2.58318 R30 2.03332 0.00000 -0.00014 0.00014 0.00001 2.03332 R31 2.77036 0.00002 -0.00008 0.00006 -0.00002 2.77035 R32 2.69881 -0.00002 -0.00012 0.00007 -0.00005 2.69876 R33 2.64122 -0.00001 0.00004 -0.00007 -0.00003 2.64119 R34 2.64007 0.00001 -0.00001 0.00005 0.00004 2.64011 R35 2.60997 0.00001 0.00003 0.00002 0.00004 2.61001 R36 2.04334 0.00000 -0.00005 0.00009 0.00004 2.04338 R37 2.64161 -0.00002 -0.00004 0.00000 -0.00004 2.64157 R38 2.04157 -0.00000 -0.00006 0.00008 0.00002 2.04160 R39 2.63935 0.00002 0.00001 0.00004 0.00005 2.63940 R40 2.61245 -0.00001 -0.00004 0.00001 -0.00003 2.61241 R41 2.04164 0.00000 -0.00005 0.00009 0.00004 2.04168 R42 2.04071 0.00001 -0.00005 0.00009 0.00004 2.04075 R43 2.62788 0.00004 -0.00001 0.00005 0.00005 2.62792 R44 2.62584 -0.00008 0.00011 -0.00016 -0.00006 2.62578 R45 2.61310 -0.00001 0.00002 -0.00003 -0.00000 2.61309 R46 2.03733 0.00001 -0.00007 0.00013 0.00006 2.03739 R47 2.61267 0.00003 0.00007 0.00002 0.00009 2.61275 R48 2.62208 -0.00000 -0.00004 0.00001 -0.00003 2.62205 R49 2.04014 0.00002 -0.00008 0.00014 0.00006 2.04021 R50 2.60767 0.00002 0.00002 0.00001 0.00002 2.60770 R51 2.04086 0.00001 -0.00005 0.00009 0.00004 2.04090 A1 1.56057 0.00001 0.00000 -0.00000 -0.00000 1.56057 A2 1.86431 0.00001 0.00008 0.00018 0.00026 1.86457 A3 1.91595 0.00002 -0.00004 0.00009 0.00005 1.91601 A4 2.11948 0.00006 0.00026 0.00000 0.00027 2.11974 A5 2.24519 -0.00008 -0.00007 -0.00017 -0.00024 2.24496 A6 1.78091 -0.00001 0.00004 -0.00011 -0.00007 1.78084 A7 1.78369 -0.00000 0.00002 -0.00008 -0.00005 1.78363 A8 1.95973 0.00000 0.00006 -0.00013 -0.00007 1.95966 A9 2.01602 -0.00000 -0.00004 0.00011 0.00007 2.01609 A10 2.11950 0.00000 0.00005 -0.00008 -0.00003 2.11947 A11 2.14762 0.00000 0.00000 -0.00004 -0.00004 2.14759 A12 1.92817 -0.00000 0.00002 -0.00002 0.00001 1.92817 A13 2.13672 -0.00001 0.00013 -0.00008 0.00005 2.13678 A14 2.21826 0.00001 -0.00015 0.00009 -0.00006 2.21820 A15 1.97404 -0.00006 -0.00054 0.00040 -0.00014 1.97390 A16 1.88661 0.00002 -0.00006 0.00014 0.00008 1.88669 A17 1.87854 0.00002 0.00026 -0.00024 0.00002 1.87856 A18 1.92573 -0.00002 -0.00017 -0.00001 -0.00019 1.92554 A19 1.89634 0.00004 0.00037 -0.00014 0.00024 1.89658 A20 1.90094 -0.00001 0.00016 -0.00017 -0.00001 1.90093 A21 1.92032 0.00003 -0.00043 0.00057 0.00014 1.92047 A22 1.92722 -0.00001 0.00006 -0.00000 0.00006 1.92728 A23 1.86214 0.00004 0.00007 0.00004 0.00011 1.86225 A24 1.90340 0.00000 0.00050 -0.00051 -0.00001 1.90339 A25 1.93794 -0.00008 -0.00019 0.00008 -0.00011 1.93783 A26 1.91273 0.00001 -0.00003 -0.00016 -0.00019 1.91254 A27 1.93855 -0.00001 -0.00015 -0.00001 -0.00016 1.93839 A28 1.92031 -0.00003 -0.00024 -0.00034 -0.00058 1.91973 A29 1.87945 0.00001 -0.00004 0.00005 0.00001 1.87945 A30 1.91619 0.00004 0.00011 0.00027 0.00038 1.91657 A31 1.91375 -0.00001 -0.00004 0.00018 0.00014 1.91389 A32 1.89476 0.00000 0.00036 -0.00015 0.00022 1.89497 A33 1.91362 -0.00001 -0.00001 -0.00003 -0.00004 1.91358 A34 1.93122 -0.00001 -0.00009 0.00001 -0.00009 1.93113 A35 1.92722 -0.00001 0.00012 -0.00016 -0.00004 1.92718 A36 1.90091 0.00001 0.00006 0.00004 0.00010 1.90101 A37 1.89436 0.00001 0.00007 0.00006 0.00013 1.89449 A38 1.89587 0.00000 -0.00014 0.00008 -0.00006 1.89582 A39 1.98496 -0.00001 -0.00004 0.00009 0.00005 1.98501 A40 2.14086 0.00011 0.00076 0.00003 0.00080 2.14165 A41 2.15734 -0.00010 -0.00072 -0.00012 -0.00084 2.15650 A42 1.92936 -0.00001 0.00002 -0.00006 -0.00004 1.92933 A43 2.11078 0.00000 0.00004 0.00002 0.00006 2.11085 A44 2.24273 0.00000 -0.00006 0.00001 -0.00004 2.24269 A45 1.99010 0.00000 -0.00005 0.00011 0.00006 1.99016 A46 2.08540 -0.00001 -0.00005 -0.00003 -0.00008 2.08533 A47 2.20763 0.00001 0.00010 -0.00008 0.00001 2.20764 A48 2.11662 0.00003 0.00019 -0.00007 0.00011 2.11673 A49 2.09172 -0.00004 -0.00022 0.00001 -0.00021 2.09151 A50 2.07485 0.00001 0.00004 0.00006 0.00010 2.07494 A51 2.10871 -0.00000 -0.00004 -0.00003 -0.00006 2.10864 A52 2.09505 0.00000 0.00003 -0.00004 -0.00001 2.09504 A53 2.07926 0.00000 0.00001 0.00007 0.00007 2.07933 A54 2.09221 -0.00001 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0.00080 -0.00020 0.00661 D25 3.13897 -0.00000 0.00009 0.00002 0.00011 3.13908 D26 -0.00465 -0.00003 0.00066 -0.00104 -0.00038 -0.00503 D27 -3.13800 -0.00003 -0.00107 -0.00057 -0.00165 -3.13965 D28 0.01015 0.00001 -0.00022 0.00008 -0.00013 0.01002 D29 3.14098 0.00001 -0.00042 0.00017 -0.00025 3.14073 D30 1.20620 0.00003 -0.00019 -0.00008 -0.00027 1.20593 D31 -2.96071 0.00004 -0.00006 -0.00005 -0.00011 -2.96083 D32 -0.85132 0.00000 0.00011 -0.00053 -0.00042 -0.85174 D33 -2.96139 0.00000 -0.00076 0.00036 -0.00040 -2.96179 D34 -0.84512 0.00001 -0.00063 0.00039 -0.00024 -0.84536 D35 1.26428 -0.00002 -0.00046 -0.00009 -0.00055 1.26373 D36 -0.87851 0.00001 -0.00043 0.00006 -0.00037 -0.87888 D37 1.23776 0.00001 -0.00031 0.00009 -0.00022 1.23755 D38 -2.93602 -0.00002 -0.00013 -0.00039 -0.00053 -2.93655 D39 -0.96243 -0.00001 0.00059 0.00025 0.00084 -0.96159 D40 1.16297 0.00001 0.00047 0.00034 0.00081 1.16378 D41 -3.05807 -0.00000 0.00075 0.00000 0.00075 -3.05731 D42 -3.07449 -0.00005 0.00076 -0.00013 0.00063 -3.07386 D43 -0.94910 -0.00003 0.00064 -0.00004 0.00061 -0.94849 D44 1.11305 -0.00004 0.00092 -0.00038 0.00055 1.11360 D45 1.08395 0.00004 0.00069 0.00020 0.00089 1.08484 D46 -3.07385 0.00006 0.00058 0.00029 0.00087 -3.07298 D47 -1.01169 0.00005 0.00086 -0.00005 0.00081 -1.01088 D48 0.06365 0.00001 0.00020 0.00062 0.00082 0.06448 D49 -3.07987 0.00002 0.00062 0.00013 0.00074 -3.07913 D50 2.15618 0.00004 -0.00039 0.00138 0.00099 2.15717 D51 -0.98735 0.00004 0.00003 0.00089 0.00092 -0.98643 D52 -2.02312 -0.00000 0.00010 0.00069 0.00079 -2.02234 D53 1.11653 0.00000 0.00051 0.00020 0.00071 1.11725 D54 1.00900 -0.00000 -0.00087 0.00092 0.00005 1.00905 D55 3.10608 0.00000 -0.00086 0.00096 0.00010 3.10618 D56 -1.07748 -0.00001 -0.00102 0.00097 -0.00005 -1.07753 D57 -1.11880 0.00001 -0.00054 0.00118 0.00064 -1.11816 D58 0.97829 0.00002 -0.00054 0.00122 0.00068 0.97897 D59 3.07791 0.00001 -0.00070 0.00123 0.00053 3.07844 D60 3.08414 -0.00001 -0.00104 0.00109 0.00005 3.08419 D61 -1.10196 -0.00000 -0.00103 0.00113 0.00010 -1.10186 D62 0.99767 -0.00001 -0.00119 0.00113 -0.00006 0.99761 D63 2.31511 -0.00002 -0.00690 -0.00074 -0.00764 2.30746 D64 -0.83545 -0.00002 -0.00501 -0.00125 -0.00626 -0.84171 D65 -1.82944 -0.00003 -0.00718 -0.00080 -0.00798 -1.83742 D66 1.30319 -0.00003 -0.00528 -0.00131 -0.00660 1.29659 D67 0.26242 -0.00001 -0.00693 -0.00051 -0.00745 0.25498 D68 -2.88814 -0.00001 -0.00504 -0.00102 -0.00606 -2.89420 D69 -0.01090 0.00002 -0.00033 0.00090 0.00057 -0.01033 D70 -3.14084 0.00002 -0.00010 0.00080 0.00070 -3.14014 D71 3.10385 -0.00001 -0.00010 -0.00005 -0.00014 3.10371 D72 -0.02608 -0.00001 0.00013 -0.00014 -0.00002 -0.02610 D73 2.88515 -0.00001 0.00216 -0.00120 0.00096 2.88611 D74 -0.25709 -0.00001 0.00192 -0.00119 0.00073 -0.25636 D75 -0.26868 -0.00002 0.00193 -0.00110 0.00083 -0.26785 D76 2.87227 -0.00001 0.00168 -0.00109 0.00060 2.87287 D77 3.13043 -0.00000 -0.00071 0.00027 -0.00045 3.12998 D78 -0.03137 -0.00001 -0.00087 0.00044 -0.00044 -0.03181 D79 -0.01053 -0.00000 -0.00047 0.00025 -0.00022 -0.01074 D80 3.11086 -0.00001 -0.00063 0.00042 -0.00021 3.11066 D81 -3.13355 0.00000 0.00069 -0.00026 0.00043 -3.13311 D82 0.00033 0.00000 0.00087 -0.00040 0.00047 0.00080 D83 0.00741 0.00000 0.00045 -0.00024 0.00021 0.00762 D84 3.14129 0.00000 0.00063 -0.00039 0.00024 3.14153 D85 0.00602 0.00000 0.00008 -0.00005 0.00002 0.00604 D86 3.13803 -0.00000 -0.00006 0.00007 0.00001 3.13804 D87 -3.11555 0.00001 0.00023 -0.00022 0.00001 -3.11554 D88 0.01646 0.00000 0.00010 -0.00010 0.00000 0.01646 D89 3.14077 0.00000 0.00056 -0.00022 0.00034 3.14111 D90 0.00171 0.00000 0.00035 -0.00016 0.00019 0.00190 D91 0.00868 0.00000 0.00069 -0.00035 0.00035 0.00903 D92 -3.13038 0.00000 0.00048 -0.00028 0.00020 -3.13019 D93 3.13935 -0.00000 -0.00059 0.00023 -0.00035 3.13900 D94 0.00019 -0.00000 -0.00079 0.00037 -0.00042 -0.00023 D95 -0.00478 -0.00000 -0.00037 0.00017 -0.00020 -0.00498 D96 3.13924 -0.00000 -0.00057 0.00030 -0.00027 3.13897 D97 0.00015 -0.00000 -0.00003 0.00004 0.00000 0.00015 D98 -3.13365 0.00000 -0.00021 0.00018 -0.00003 -3.13368 D99 3.13930 0.00000 0.00017 -0.00010 0.00007 3.13937 D100 0.00550 0.00000 -0.00001 0.00005 0.00004 0.00554 D101 3.13479 -0.00000 0.00015 -0.00018 -0.00004 3.13475 D102 -0.01682 0.00000 -0.00011 -0.00010 -0.00022 -0.01704 D103 -0.00497 -0.00001 -0.00025 0.00029 0.00004 -0.00493 D104 3.12661 -0.00000 -0.00051 0.00037 -0.00015 3.12646 D105 0.03258 0.00000 0.00006 -0.00008 -0.00002 0.03256 D106 -3.13476 -0.00000 -0.00061 0.00047 -0.00014 -3.13490 D107 -3.11089 0.00001 0.00046 -0.00056 -0.00010 -3.11099 D108 0.00495 0.00000 -0.00020 -0.00001 -0.00021 0.00474 D109 -3.13954 0.00000 0.00042 -0.00031 0.00011 -3.13942 D110 -0.00053 0.00000 0.00051 -0.00036 0.00015 -0.00038 D111 0.01217 0.00000 0.00069 -0.00039 0.00030 0.01247 D112 -3.13200 0.00000 0.00077 -0.00044 0.00034 -3.13167 D113 -3.13792 0.00000 -0.00021 0.00008 -0.00013 -3.13805 D114 -0.00469 -0.00000 -0.00076 0.00033 -0.00043 -0.00512 D115 0.00626 0.00000 -0.00030 0.00013 -0.00017 0.00609 D116 3.13949 -0.00001 -0.00084 0.00038 -0.00047 3.13902 D117 -0.00624 -0.00000 -0.00015 0.00016 0.00000 -0.00624 D118 3.12982 -0.00000 -0.00008 0.00016 0.00008 3.12990 D119 -3.13932 0.00000 0.00040 -0.00010 0.00030 -3.13902 D120 -0.00326 0.00000 0.00047 -0.00009 0.00038 -0.00288 D121 3.11685 -0.00000 -0.00025 0.00032 0.00008 3.11693 D122 0.00072 0.00000 0.00041 -0.00022 0.00019 0.00091 D123 -0.01935 -0.00001 -0.00031 0.00032 0.00001 -0.01934 D124 -3.13548 0.00000 0.00034 -0.00022 0.00012 -3.13537 Item Value Threshold Converged? Maximum Force 0.000140 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.027825 0.000006 NO RMS Displacement 0.005813 0.000004 NO Predicted change in Energy=-1.072658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.906895 8.060630 6.675551 2 9 0 -1.750501 11.006965 3.035782 3 9 0 2.293617 9.253468 -0.101039 4 8 0 1.181166 8.322420 4.443451 5 7 0 1.091583 11.260963 5.000489 6 7 0 2.347800 11.045357 5.438968 7 7 0 2.234126 12.965220 4.247635 8 7 0 -0.469098 7.323579 6.506117 9 7 0 3.562135 4.033610 12.060436 10 6 0 2.989012 12.093950 4.962461 11 6 0 1.046949 12.403348 4.289762 12 6 0 0.042583 10.304238 5.228815 13 6 0 0.060151 9.131812 4.219375 14 6 0 -1.252344 8.301365 4.379680 15 6 0 -1.240365 7.073403 3.468623 16 6 0 -1.417018 7.873538 5.806814 17 6 0 -2.174308 7.347090 8.050593 18 6 0 -0.873159 7.021852 7.786380 19 6 0 2.814414 4.544839 11.337925 20 6 0 0.073832 6.393872 8.712671 21 6 0 -0.179138 6.344519 10.086357 22 6 0 0.713272 5.738418 10.948819 23 6 0 1.889255 5.171797 10.448805 24 6 0 2.155835 5.224203 9.078773 25 6 0 1.254586 5.829885 8.223196 26 6 0 0.168374 9.641633 2.794760 27 6 0 1.205314 9.214430 1.972491 28 6 0 1.287654 9.680706 0.673295 29 6 0 0.369072 10.568335 0.144213 30 6 0 -0.666063 11.007000 0.957420 31 6 0 -0.744231 10.538528 2.253045 32 1 0 4.040534 12.239546 5.143928 33 1 0 0.137760 12.770832 3.843022 34 1 0 1.063594 7.915204 5.315025 35 1 0 -2.088439 8.948346 4.112332 36 1 0 -2.734505 7.186210 8.955053 37 1 0 -1.073272 6.800385 10.488779 38 1 0 0.514125 5.706102 12.010181 39 1 0 3.066436 4.787858 8.694467 40 1 0 1.453273 5.866163 7.162333 41 1 0 1.943109 8.529406 2.358220 42 1 0 0.472281 10.908987 -0.875054 43 1 0 -1.407542 11.708186 0.603945 44 1 0 -0.908891 10.828590 5.182173 45 1 0 0.175187 9.902749 6.231052 46 1 0 -0.373106 6.457332 3.696655 47 1 0 -2.142177 6.480350 3.611795 48 1 0 -1.185337 7.375787 2.424389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823490 0.000000 3 F 8.624985 5.410110 0.000000 4 O 4.665089 4.216989 4.770407 0.000000 5 N 5.388487 3.464395 5.612531 2.992216 0.000000 6 N 6.168432 4.751089 5.822841 3.125136 1.347899 7 N 7.508653 4.602238 5.717657 4.764731 2.185562 8 N 2.552412 5.220398 7.416979 2.824119 4.495068 9 N 9.330714 12.581580 13.295018 9.059876 10.401015 10 C 7.346024 5.230355 5.847303 4.214513 2.072571 11 C 6.339091 3.368691 5.545724 4.086026 1.346167 12 C 3.978221 2.918625 5.880358 2.416769 1.438005 13 C 3.997949 2.862788 4.865095 1.400715 2.491440 14 C 2.840161 3.061779 5.792857 2.434437 3.826045 15 C 3.746509 3.990050 5.475783 2.893811 5.031923 16 C 1.734775 4.196212 7.111662 2.968301 4.291607 17 C 1.713641 6.222751 9.489243 5.022146 5.940336 18 C 2.539505 6.262510 8.787489 4.133631 5.439804 19 C 8.175078 11.468353 12.381127 8.029408 9.393486 20 C 3.976516 7.538958 9.528180 4.813702 6.205215 21 C 4.692472 8.597569 10.879317 6.132284 7.186947 22 C 6.062929 9.820587 11.702667 7.015397 8.125531 23 C 6.751730 10.111871 11.319132 6.818511 8.209652 24 C 6.281086 9.231335 10.026112 5.659959 7.362575 25 C 4.968838 7.920983 9.060540 4.528200 6.317359 26 C 5.197825 2.367341 3.612891 2.341849 2.887868 27 C 6.352975 3.616713 2.342104 2.627149 3.656501 28 C 7.499731 4.070712 1.339435 4.008785 4.610885 29 C 7.725213 3.611946 2.343694 4.918037 4.958344 30 C 6.811714 2.344268 3.599294 4.771964 4.415905 31 C 5.511411 1.358194 4.052359 3.662809 3.382392 32 H 8.250817 6.284873 6.283156 4.900054 3.110387 33 H 6.283243 2.707101 5.707468 4.608426 2.128195 34 H 4.199639 4.761625 5.712938 0.969169 3.360628 35 H 2.833372 2.347568 6.086708 3.345407 4.031075 36 H 2.447541 7.113663 10.562593 6.080954 6.846980 37 H 4.414872 8.584935 11.379710 6.629108 7.396262 38 H 6.760582 10.666186 12.744883 8.034019 8.962462 39 H 7.104065 9.690247 9.894435 5.841104 7.710163 40 H 4.905478 7.329423 8.058324 3.674174 5.823080 41 H 6.510118 4.498905 2.587484 2.229706 3.894623 42 H 8.748920 4.499445 2.580137 5.956454 5.918566 43 H 7.239967 2.554049 4.496801 5.736430 5.076931 44 H 3.726097 2.312384 6.375687 3.345884 2.054715 45 H 3.618040 3.890670 6.708553 2.589392 2.049100 46 H 4.226638 4.799284 5.417773 2.540082 5.188465 47 H 3.531102 4.579896 6.414950 3.889663 5.936324 48 H 4.637365 3.725408 4.691119 3.251624 5.187991 6 7 8 9 10 6 N 0.000000 7 N 2.262315 0.000000 8 N 4.788042 6.651035 0.000000 9 N 9.720238 11.940566 7.610860 0.000000 10 C 1.318241 1.356444 6.090799 10.755408 0.000000 11 C 2.203866 1.314101 5.745840 11.694530 2.078427 12 C 2.430524 3.584187 3.282932 9.918622 3.457666 13 C 3.222173 4.407037 2.962938 9.986881 4.231390 14 C 4.648937 5.824470 2.468051 10.019329 5.719479 15 C 5.703823 6.884217 3.143853 10.301630 6.732390 16 C 4.936557 6.456555 1.300012 8.868190 6.159376 17 C 6.399002 8.090746 2.300804 7.743692 7.663492 18 C 5.663348 7.582978 1.376000 6.846092 6.972593 19 C 8.790458 11.023237 6.469097 1.158647 9.882616 20 C 6.125714 8.233227 2.455200 5.380206 7.419787 21 C 7.076829 9.151404 3.723003 4.820209 8.327511 22 C 7.822642 9.972238 4.862955 3.501154 9.022652 23 C 7.733527 9.965485 5.073143 2.586764 8.900879 24 C 6.868105 9.125205 4.232755 3.505068 8.051810 25 C 6.012336 8.226639 2.854920 4.824499 7.271804 26 C 3.702995 4.174254 4.421981 11.349902 4.320739 27 C 4.083384 4.505902 5.189677 11.582838 4.518090 28 C 5.069302 4.945679 6.531772 12.912395 5.207237 29 C 5.672508 5.105051 7.190605 13.960467 5.692724 30 C 5.400844 4.803252 6.662914 13.776167 5.530044 31 C 4.468516 4.328721 5.338560 12.531706 4.867995 32 H 2.092483 2.143141 6.808750 10.742641 1.076953 33 H 3.226234 2.143886 6.093678 12.473623 3.137029 34 H 3.385617 5.292648 2.029252 8.173741 4.614483 35 H 5.083074 5.902385 3.315470 10.920438 6.033081 36 H 7.285992 8.957903 3.338896 7.696101 8.531433 37 H 7.431292 9.375284 4.062062 5.622468 8.663958 38 H 8.663189 10.766165 5.820454 3.477085 9.828531 39 H 7.090204 9.345389 4.870190 3.484875 8.204440 40 H 5.531203 7.713741 2.500039 5.638879 6.781096 41 H 3.998098 4.830219 4.947506 10.815101 4.536734 42 H 6.588099 5.794319 8.259724 14.971469 6.466426 43 H 6.157872 5.302674 7.412226 14.657694 6.202835 44 H 3.273984 3.913707 3.772446 10.652339 4.104030 45 H 2.579379 4.189498 2.672617 8.938676 3.785273 46 H 5.611502 7.032342 2.941543 9.555803 6.684128 47 H 6.658659 7.849194 3.447800 10.483569 7.724371 48 H 5.919162 6.801375 4.144421 11.249979 6.791764 11 12 13 14 15 11 C 0.000000 12 C 2.509349 0.000000 13 C 3.417846 1.547210 0.000000 14 C 4.703307 2.531673 1.561405 0.000000 15 C 5.857848 3.896476 2.547944 1.529072 0.000000 16 C 5.375105 2.893582 2.507039 1.498954 2.477612 17 C 7.077153 4.649921 4.780823 3.903365 4.684187 18 C 6.698780 4.260725 4.248120 3.658762 4.333650 19 C 10.703116 8.841660 8.905057 8.891973 9.206562 20 C 7.524818 5.237289 5.261769 4.916512 5.448754 21 C 8.474267 6.270905 6.499826 6.127575 6.741801 22 C 9.427389 7.349489 7.564860 7.320241 7.845522 23 C 9.536174 7.549864 7.604810 7.516523 7.882485 24 C 8.700827 6.715264 6.578378 6.570091 6.813773 25 C 7.663252 5.518614 5.325409 5.212056 5.511541 26 C 3.260981 2.525765 1.516957 2.515299 3.005735 27 C 3.945126 3.625365 2.523235 3.559260 3.578233 28 C 4.533162 4.763587 3.792458 4.700156 4.582877 29 C 4.583925 5.101913 4.331972 5.070239 5.084932 30 C 3.998588 4.386441 3.831980 4.401823 4.702037 31 C 3.291519 3.086936 2.548006 3.128203 3.705519 32 H 3.117367 4.442548 5.133835 6.641378 7.575194 33 H 1.077612 2.830824 3.659253 4.711319 5.873679 34 H 4.603790 2.599496 1.920282 2.527363 3.070188 35 H 4.668960 2.761564 2.159064 1.090465 2.156154 36 H 7.955052 5.596353 5.832848 4.937044 5.687363 37 H 8.620692 6.417892 6.784218 6.293337 7.027449 38 H 10.234348 8.206835 8.522807 8.251082 8.826436 39 H 9.026374 7.182261 6.923448 7.043719 7.147145 40 H 7.152031 5.042326 4.611535 4.581892 4.728277 41 H 4.420564 3.873286 2.715202 3.788038 3.672526 42 H 5.407281 6.148787 5.411230 6.114430 6.042548 43 H 4.482525 5.046123 4.675806 5.087897 5.451197 44 H 2.664877 1.087393 2.178320 2.673727 4.140961 45 H 3.283530 1.087775 2.157410 2.833700 4.200000 46 H 6.141941 4.161610 2.759310 2.154075 1.087970 47 H 6.761070 4.691487 3.499950 2.167382 1.088795 48 H 5.808536 4.236557 2.803005 2.164335 1.088526 16 17 18 19 20 16 C 0.000000 17 C 2.425939 0.000000 18 C 2.222574 1.366959 0.000000 19 C 7.718708 6.598978 5.687466 0.000000 20 C 3.585534 2.530041 1.466004 4.221572 0.000000 21 C 4.710067 3.021620 2.496065 3.710341 1.397656 22 C 5.961300 4.396096 3.763641 2.447618 2.416374 23 C 6.307054 5.195755 4.259360 1.428121 2.793455 24 C 5.521773 4.930917 3.751883 2.449292 2.415966 25 C 4.141604 3.753534 2.477679 3.712943 1.397085 26 C 3.835635 6.194906 5.732740 10.293906 6.751190 27 C 4.834940 7.200842 6.552004 10.587995 7.393634 28 C 6.077345 8.476761 7.895226 11.934926 8.769733 29 C 6.520513 8.908201 8.516067 12.944551 9.535816 30 C 5.822296 8.122983 7.909424 12.713305 9.053856 31 C 4.492670 6.770669 6.557547 11.450909 7.718431 32 H 7.020421 8.426690 7.638800 9.953768 7.914705 33 H 5.500664 7.243362 7.044345 11.445742 8.023914 34 H 2.529234 4.276692 3.264458 7.120397 3.852022 35 H 2.115960 4.252210 4.322836 9.779470 5.688925 36 H 3.481322 1.075988 2.203955 6.591315 2.928021 37 H 4.815663 2.730552 2.718833 4.574128 2.153058 38 H 6.849004 5.059531 4.636405 2.663041 3.397125 39 H 6.161275 5.867677 4.619065 2.666542 3.396364 40 H 3.755737 4.017648 2.671580 4.586303 2.141234 41 H 4.859364 7.124192 6.298334 9.862609 6.959436 42 H 7.578308 9.967884 9.588559 13.969425 10.605164 43 H 6.463317 8.663698 8.592710 13.577805 9.807540 44 H 3.062793 4.685078 4.612421 9.552058 5.752990 45 H 2.613961 3.919471 3.437680 7.858300 4.298945 46 H 2.747391 4.795078 4.158676 8.497466 5.036288 47 H 2.699062 4.522742 4.396679 9.381209 5.562113 48 H 3.426694 5.712535 5.382720 10.171696 6.487847 21 22 23 24 25 21 C 0.000000 22 C 1.381158 0.000000 23 C 2.405181 1.397859 0.000000 24 C 2.778927 2.417121 1.396710 0.000000 25 C 2.406612 2.780361 2.406080 1.382430 0.000000 26 C 8.009938 9.056527 9.029135 7.934262 6.721398 27 C 8.717105 9.638425 9.415868 8.205160 7.108368 28 C 10.093927 11.020796 10.782059 9.553336 8.475313 29 C 10.816070 11.840021 11.731079 10.563079 9.407817 30 C 10.262227 11.379305 11.430907 10.361478 9.125947 31 C 8.903360 10.039017 10.144335 9.123760 7.861889 32 H 8.774086 9.329100 9.095208 8.261365 7.637222 33 H 8.965330 10.013911 10.220051 9.404113 8.283114 34 H 5.174654 6.049856 5.879090 4.753975 3.583642 35 H 6.790752 8.055481 8.380648 7.519883 6.148155 36 H 2.918594 4.237733 5.260068 5.270693 4.276456 37 H 1.081310 2.128650 3.380897 3.860000 3.390230 38 H 2.142263 1.080367 2.148106 3.394200 3.860681 39 H 3.859314 3.394561 2.147293 1.080408 2.142596 40 H 3.382825 3.860233 3.387200 2.139731 1.079918 41 H 8.306730 9.115948 8.759795 7.492360 6.493029 42 H 11.891646 12.907240 12.773134 11.585759 10.449279 43 H 10.963304 12.130639 12.268436 11.249996 9.984705 44 H 6.685092 7.861010 8.219875 7.482326 6.238229 45 H 5.258320 6.315736 6.565774 5.824198 4.660683 46 H 6.393641 7.368239 7.236188 6.073166 4.851046 47 H 6.766972 7.907969 8.044219 7.066729 5.764210 48 H 7.796262 8.885471 8.871411 7.750714 6.478364 26 27 28 29 30 26 C 0.000000 27 C 1.390638 0.000000 28 C 2.398944 1.382788 0.000000 29 C 2.815041 2.423832 1.382609 0.000000 30 C 2.436459 2.783115 2.378401 1.387529 0.000000 31 C 1.389505 2.373325 2.712937 2.384849 1.379935 32 H 5.221242 5.219943 5.840597 6.424152 6.418572 33 H 3.300254 4.157710 4.573654 4.311113 3.476195 34 H 3.183349 3.588957 4.971203 5.853099 5.616016 35 H 2.703673 3.936818 4.874560 4.940617 4.026746 36 H 7.239131 8.269947 9.538752 9.934881 9.101594 37 H 8.295318 9.140390 10.498283 11.103506 10.426324 38 H 10.026561 10.655578 12.038306 12.824335 12.314865 39 H 8.170950 8.260949 9.562595 10.667546 10.605242 40 H 5.914460 6.181168 7.528996 8.517037 8.331911 41 H 2.139463 1.078140 2.143382 3.396565 3.861152 42 H 3.894366 3.393725 2.137964 1.079630 2.159490 43 H 3.399092 3.862480 3.373361 2.160317 1.079999 44 H 2.875605 4.168625 5.145136 5.204033 4.235484 45 H 3.446205 4.435119 5.672349 6.126190 5.453280 46 H 3.353563 3.614657 4.721119 5.483705 5.318713 47 H 3.999988 4.622576 5.535414 5.919638 5.451163 48 H 2.665289 3.049596 3.807186 4.219923 3.950614 31 32 33 34 35 31 C 0.000000 32 H 5.843342 0.000000 33 H 2.879083 4.148044 0.000000 34 H 4.418799 5.252750 5.157625 0.000000 35 H 2.791510 7.032816 4.431692 3.528338 0.000000 36 H 7.753459 9.271571 8.097577 5.311006 5.193694 37 H 9.050375 9.181662 9.015482 5.707604 6.804658 38 H 10.960726 10.112709 10.805302 7.071574 8.925329 39 H 9.438395 8.311609 9.789869 5.021184 8.054710 40 H 7.124685 7.168535 7.773214 2.786210 5.598757 41 H 3.356997 5.091610 4.842894 3.145392 4.416538 42 H 3.376706 7.122567 5.083170 6.901411 5.939312 43 H 2.127819 7.111633 3.742833 6.533568 4.515432 44 H 2.948056 5.146754 2.580912 3.520819 2.463983 45 H 4.132079 4.645790 3.732289 2.361929 3.244050 46 H 4.344871 7.416793 6.335826 2.609333 3.052917 47 H 4.502140 8.587298 6.694904 3.903430 2.518815 48 H 3.197947 7.639487 5.733203 3.701950 2.477436 36 37 38 39 40 36 H 0.000000 37 H 2.293659 0.000000 38 H 4.698737 2.456003 0.000000 39 H 6.282588 4.940344 4.283856 0.000000 40 H 4.742769 4.280355 4.940572 2.472341 0.000000 41 H 8.197710 8.842740 10.157431 7.443727 5.514735 42 H 10.989702 12.182202 13.896080 11.652192 9.538973 43 H 9.589062 11.041204 13.031502 11.548331 9.237205 44 H 5.552875 6.664347 8.653702 8.039271 5.841792 45 H 4.823492 5.414015 7.150180 6.371016 4.335299 46 H 5.810182 6.836729 8.394418 6.292513 3.961826 47 H 5.422130 6.966913 8.842414 7.471795 5.090266 48 H 6.714568 8.085668 9.877420 8.005549 5.629329 41 42 43 44 45 41 H 0.000000 42 H 4.275488 0.000000 43 H 4.940545 2.521883 0.000000 44 H 4.625458 6.213220 4.688551 0.000000 45 H 4.473304 7.183141 6.117922 1.769902 0.000000 46 H 3.383748 6.436803 6.181131 4.647765 4.312156 47 H 4.739161 6.824957 6.075947 4.784796 4.893209 48 H 3.335025 5.110531 4.704580 4.427600 4.767310 46 47 48 46 H 0.000000 47 H 1.771254 0.000000 48 H 1.766901 1.768413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393990 0.0704432 0.0655578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.1427997127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.1030016242 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.007267 0.002679 -0.002610 Rot= 1.000000 -0.000086 -0.000079 0.000169 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53872112 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000062491 -0.000004988 -0.000013146 2 9 -0.000006517 -0.000027599 0.000010959 3 9 0.000022100 -0.000001706 -0.000012731 4 8 -0.000034233 -0.000013848 0.000083935 5 7 -0.000050905 0.000020895 0.000071770 6 7 -0.000017991 0.000008768 -0.000021192 7 7 0.000019802 -0.000023685 -0.000019074 8 7 0.000022789 -0.000036498 0.000034936 9 7 -0.000007396 0.000048786 -0.000004070 10 6 0.000062263 0.000022732 0.000023571 11 6 -0.000037537 -0.000011621 -0.000036982 12 6 0.000009178 -0.000040895 -0.000084854 13 6 0.000085652 0.000036585 0.000000903 14 6 -0.000029127 -0.000054171 -0.000003583 15 6 0.000019834 -0.000001564 0.000011491 16 6 -0.000103291 0.000044860 0.000003666 17 6 -0.000016848 -0.000007681 0.000008002 18 6 0.000017614 0.000036010 -0.000033060 19 6 0.000004824 -0.000078040 -0.000004874 20 6 -0.000007276 -0.000015154 0.000030705 21 6 0.000002119 0.000005371 -0.000004453 22 6 0.000000141 0.000000411 0.000003810 23 6 -0.000005193 0.000031829 0.000021008 24 6 0.000008750 0.000003893 -0.000013976 25 6 0.000016837 -0.000013262 -0.000007972 26 6 -0.000023050 0.000042813 -0.000006759 27 6 0.000015186 0.000006092 -0.000033980 28 6 -0.000012480 -0.000002041 0.000026417 29 6 0.000006322 -0.000006311 0.000008518 30 6 0.000012839 0.000005767 -0.000032649 31 6 0.000004445 0.000008558 0.000027816 32 1 -0.000017646 -0.000000057 0.000001313 33 1 0.000007098 -0.000002963 0.000028515 34 1 0.000007377 0.000026916 -0.000049372 35 1 -0.000026959 0.000020278 -0.000018535 36 1 -0.000014536 -0.000008527 -0.000011720 37 1 0.000013260 -0.000002909 0.000001891 38 1 -0.000003162 0.000000464 -0.000009906 39 1 -0.000008904 0.000001292 0.000005692 40 1 -0.000005883 -0.000002228 0.000008097 41 1 -0.000004025 0.000002665 -0.000010926 42 1 -0.000004825 -0.000001178 -0.000003019 43 1 0.000001999 -0.000005338 0.000009879 44 1 0.000020079 -0.000009523 0.000014761 45 1 -0.000003184 -0.000011495 0.000008835 46 1 -0.000013050 0.000003045 -0.000003380 47 1 -0.000000067 -0.000000287 -0.000003066 48 1 0.000011084 0.000005537 -0.000003213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103291 RMS 0.000026444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061149 RMS 0.000015402 Search for a local minimum. Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -9.96D-07 DEPred=-1.07D-06 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 1.0091D+00 5.7050D-02 Trust test= 9.28D-01 RLast= 1.90D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00190 0.00259 0.00406 0.00414 0.00821 Eigenvalues --- 0.00937 0.01191 0.01254 0.01352 0.01657 Eigenvalues --- 0.01746 0.01819 0.01834 0.02014 0.02121 Eigenvalues --- 0.02143 0.02150 0.02155 0.02177 0.02179 Eigenvalues --- 0.02182 0.02199 0.02213 0.02219 0.02245 Eigenvalues --- 0.02263 0.02276 0.02322 0.02337 0.02365 Eigenvalues --- 0.02410 0.02501 0.02505 0.02855 0.03158 Eigenvalues --- 0.03510 0.04605 0.05013 0.05302 0.05443 Eigenvalues --- 0.05571 0.05616 0.05739 0.05803 0.06359 Eigenvalues --- 0.07689 0.08485 0.09045 0.09660 0.12917 Eigenvalues --- 0.15695 0.15823 0.15908 0.15989 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16018 0.16033 0.16188 0.16322 0.17074 Eigenvalues --- 0.18910 0.19440 0.21090 0.22016 0.22401 Eigenvalues --- 0.22806 0.22999 0.23242 0.23382 0.23725 Eigenvalues --- 0.23902 0.24234 0.24436 0.24792 0.24987 Eigenvalues --- 0.25002 0.25057 0.25354 0.25540 0.26394 Eigenvalues --- 0.27413 0.28624 0.29729 0.30672 0.31452 Eigenvalues --- 0.32285 0.33871 0.34370 0.34890 0.35799 Eigenvalues --- 0.38344 0.39214 0.39854 0.41980 0.42505 Eigenvalues --- 0.42741 0.43341 0.44745 0.45757 0.45889 Eigenvalues --- 0.46140 0.46563 0.46888 0.47290 0.47340 Eigenvalues --- 0.47690 0.48395 0.48585 0.49252 0.49769 Eigenvalues --- 0.49849 0.50508 0.50715 0.51631 0.52643 Eigenvalues --- 0.52707 0.54538 0.54865 0.58321 0.59570 Eigenvalues --- 0.60989 0.61988 0.62380 0.63050 0.63712 Eigenvalues --- 0.64996 0.66359 0.67821 0.68916 0.75142 Eigenvalues --- 0.78809 1.21557 1.38594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.20623118D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17356 0.28342 -0.29676 -0.14769 -0.06627 RFO-DIIS coefs: 0.04604 0.00269 0.04010 -0.00834 -0.02676 Iteration 1 RMS(Cart)= 0.00333917 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27825 -0.00005 -0.00002 -0.00009 -0.00011 3.27814 R2 3.23831 0.00000 0.00016 -0.00009 0.00007 3.23838 R3 2.56661 0.00000 -0.00012 0.00007 -0.00005 2.56657 R4 2.53117 0.00002 -0.00017 0.00013 -0.00003 2.53113 R5 2.64697 -0.00002 -0.00016 0.00008 -0.00008 2.64688 R6 1.83146 -0.00006 0.00036 -0.00025 0.00011 1.83157 R7 2.54716 0.00001 -0.00005 0.00002 -0.00003 2.54713 R8 2.54389 -0.00001 -0.00005 0.00003 -0.00002 2.54387 R9 2.71744 -0.00002 -0.00003 -0.00001 -0.00004 2.71740 R10 2.49111 0.00001 0.00000 0.00001 0.00002 2.49113 R11 2.56331 0.00000 -0.00002 0.00002 0.00000 2.56331 R12 2.48329 0.00003 -0.00005 0.00007 0.00002 2.48331 R13 2.45667 0.00005 0.00006 0.00003 0.00009 2.45676 R14 2.60026 -0.00002 -0.00007 0.00002 -0.00005 2.60021 R15 2.18953 -0.00003 0.00005 -0.00005 -0.00000 2.18952 R16 2.03515 -0.00002 0.00015 -0.00017 -0.00001 2.03513 R17 2.03639 -0.00002 0.00018 -0.00018 -0.00000 2.03639 R18 2.92380 -0.00005 -0.00008 -0.00006 -0.00014 2.92366 R19 2.05488 -0.00002 0.00016 -0.00015 0.00000 2.05488 R20 2.05560 0.00001 0.00020 -0.00015 0.00005 2.05565 R21 2.95063 0.00005 0.00007 0.00013 0.00020 2.95082 R22 2.86663 0.00002 0.00012 -0.00008 0.00005 2.86668 R23 2.88953 -0.00001 -0.00008 0.00002 -0.00006 2.88947 R24 2.83261 0.00002 -0.00019 0.00013 -0.00005 2.83256 R25 2.06068 0.00004 0.00020 -0.00012 0.00008 2.06076 R26 2.05597 -0.00001 0.00015 -0.00017 -0.00002 2.05594 R27 2.05753 0.00000 0.00021 -0.00018 0.00004 2.05756 R28 2.05702 0.00000 0.00021 -0.00016 0.00005 2.05706 R29 2.58318 0.00002 -0.00003 0.00004 0.00000 2.58318 R30 2.03332 -0.00000 0.00018 -0.00016 0.00002 2.03334 R31 2.77035 0.00004 -0.00005 0.00007 0.00002 2.77037 R32 2.69876 0.00001 -0.00014 0.00013 -0.00001 2.69875 R33 2.64119 -0.00000 -0.00002 -0.00002 -0.00004 2.64115 R34 2.64011 0.00001 -0.00001 0.00004 0.00003 2.64013 R35 2.61001 -0.00000 0.00007 -0.00004 0.00003 2.61004 R36 2.04338 -0.00001 0.00019 -0.00016 0.00003 2.04341 R37 2.64157 -0.00000 -0.00005 0.00002 -0.00002 2.64155 R38 2.04160 -0.00001 0.00017 -0.00016 0.00001 2.04161 R39 2.63940 0.00000 0.00001 0.00003 0.00004 2.63944 R40 2.61241 -0.00001 0.00003 -0.00005 -0.00002 2.61239 R41 2.04168 -0.00001 0.00018 -0.00017 0.00002 2.04169 R42 2.04075 -0.00001 0.00021 -0.00017 0.00004 2.04079 R43 2.62792 0.00003 0.00003 0.00003 0.00005 2.62798 R44 2.62578 -0.00003 0.00009 -0.00014 -0.00004 2.62574 R45 2.61309 -0.00001 -0.00000 -0.00002 -0.00002 2.61307 R46 2.03739 -0.00001 0.00022 -0.00019 0.00003 2.03742 R47 2.61275 -0.00000 0.00006 -0.00003 0.00003 2.61278 R48 2.62205 -0.00000 -0.00003 0.00001 -0.00001 2.62204 R49 2.04021 0.00000 0.00022 -0.00018 0.00004 2.04024 R50 2.60770 0.00002 0.00005 -0.00002 0.00003 2.60773 R51 2.04090 -0.00001 0.00019 -0.00018 0.00002 2.04092 A1 1.56057 0.00002 -0.00002 0.00005 0.00003 1.56060 A2 1.86457 -0.00000 0.00019 -0.00017 0.00002 1.86460 A3 1.91601 -0.00001 0.00002 -0.00003 -0.00000 1.91600 A4 2.11974 0.00001 0.00030 -0.00017 0.00013 2.11987 A5 2.24496 -0.00000 -0.00029 0.00015 -0.00014 2.24482 A6 1.78084 0.00003 -0.00001 0.00005 0.00004 1.78088 A7 1.78363 0.00002 0.00001 0.00001 0.00002 1.78366 A8 1.95966 0.00001 -0.00001 -0.00002 -0.00003 1.95964 A9 2.01609 -0.00003 -0.00002 -0.00003 -0.00005 2.01604 A10 2.11947 0.00001 0.00005 -0.00002 0.00003 2.11950 A11 2.14759 0.00002 -0.00002 0.00005 0.00002 2.14761 A12 1.92817 -0.00001 -0.00001 -0.00000 -0.00001 1.92816 A13 2.13678 -0.00001 0.00006 -0.00008 -0.00001 2.13676 A14 2.21820 0.00001 -0.00007 0.00009 0.00002 2.21822 A15 1.97390 0.00001 -0.00016 0.00013 -0.00003 1.97387 A16 1.88669 -0.00001 0.00019 -0.00017 0.00001 1.88671 A17 1.87856 0.00000 -0.00007 0.00012 0.00005 1.87862 A18 1.92554 0.00001 -0.00034 0.00026 -0.00008 1.92547 A19 1.89658 -0.00001 0.00037 -0.00028 0.00009 1.89667 A20 1.90093 -0.00000 0.00003 -0.00007 -0.00004 1.90089 A21 1.92047 -0.00002 -0.00004 0.00003 -0.00000 1.92046 A22 1.92728 0.00001 -0.00028 0.00030 0.00002 1.92730 A23 1.86225 0.00003 -0.00001 0.00025 0.00023 1.86248 A24 1.90339 -0.00001 0.00010 -0.00020 -0.00010 1.90329 A25 1.93783 0.00000 0.00009 -0.00016 -0.00007 1.93776 A26 1.91254 -0.00001 0.00014 -0.00020 -0.00007 1.91248 A27 1.93839 0.00000 -0.00014 0.00006 -0.00008 1.93831 A28 1.91973 -0.00002 -0.00044 0.00014 -0.00030 1.91943 A29 1.87945 0.00000 0.00019 -0.00019 0.00001 1.87946 A30 1.91657 0.00002 0.00019 -0.00001 0.00018 1.91675 A31 1.91389 -0.00000 0.00011 -0.00005 0.00006 1.91395 A32 1.89497 0.00000 0.00009 0.00004 0.00013 1.89510 A33 1.91358 0.00001 -0.00028 0.00024 -0.00003 1.91355 A34 1.93113 0.00000 -0.00009 0.00008 -0.00001 1.93112 A35 1.92718 -0.00001 -0.00001 -0.00004 -0.00005 1.92713 A36 1.90101 -0.00000 0.00020 -0.00013 0.00007 1.90108 A37 1.89449 -0.00000 0.00019 -0.00015 0.00004 1.89453 A38 1.89582 0.00000 0.00000 -0.00001 -0.00001 1.89581 A39 1.98501 -0.00001 0.00001 -0.00001 -0.00000 1.98501 A40 2.14165 0.00003 0.00040 -0.00004 0.00035 2.14200 A41 2.15650 -0.00002 -0.00040 0.00006 -0.00034 2.15615 A42 1.92933 -0.00001 -0.00004 -0.00002 -0.00006 1.92927 A43 2.11085 -0.00001 0.00021 -0.00009 0.00012 2.11096 A44 2.24269 0.00002 -0.00017 0.00010 -0.00006 2.24262 A45 1.99016 -0.00001 0.00005 -0.00000 0.00005 1.99021 A46 2.08533 -0.00001 -0.00006 0.00004 -0.00002 2.08531 A47 2.20764 0.00002 0.00000 -0.00004 -0.00004 2.20760 A48 2.11673 0.00002 0.00009 -0.00005 0.00004 2.11677 A49 2.09151 -0.00001 -0.00024 0.00011 -0.00013 2.09138 A50 2.07494 -0.00001 0.00015 -0.00006 0.00009 2.07503 A51 2.10864 0.00000 -0.00010 0.00004 -0.00006 2.10858 A52 2.09504 0.00001 -0.00008 0.00002 -0.00006 2.09498 A53 2.07933 -0.00001 0.00018 -0.00006 0.00011 2.07944 A54 2.09219 0.00000 -0.00004 0.00002 -0.00001 2.09218 A55 2.10306 -0.00000 0.00007 -0.00005 0.00002 2.10308 A56 2.08789 0.00000 -0.00003 0.00002 -0.00001 2.08788 A57 2.09468 0.00001 0.00000 0.00003 0.00003 2.09471 A58 2.09846 -0.00001 -0.00011 0.00003 -0.00008 2.09838 A59 2.09004 -0.00000 0.00011 -0.00006 0.00006 2.09010 A60 2.09334 -0.00000 -0.00006 0.00002 -0.00003 2.09330 A61 2.08820 -0.00000 -0.00007 0.00002 -0.00005 2.08815 A62 2.10165 0.00000 0.00012 -0.00004 0.00008 2.10173 A63 2.10717 0.00000 -0.00007 0.00003 -0.00004 2.10712 A64 2.07843 -0.00000 -0.00016 0.00005 -0.00011 2.07832 A65 2.09757 0.00000 0.00023 -0.00008 0.00015 2.09772 A66 2.10047 0.00006 -0.00016 0.00026 0.00009 2.10056 A67 2.13673 -0.00006 0.00020 -0.00032 -0.00012 2.13662 A68 2.04598 0.00000 -0.00004 0.00006 0.00002 2.04601 A69 2.09020 0.00000 0.00001 0.00000 0.00002 2.09021 A70 2.08738 0.00001 -0.00011 0.00007 -0.00004 2.08734 A71 2.10557 -0.00001 0.00009 -0.00007 0.00002 2.10559 A72 2.07182 0.00000 0.00001 0.00003 0.00004 2.07186 A73 2.07434 -0.00000 -0.00004 0.00005 0.00000 2.07434 A74 2.13703 -0.00000 0.00003 -0.00007 -0.00004 2.13699 A75 2.06501 0.00000 -0.00003 0.00005 0.00002 2.06503 A76 2.09477 0.00000 -0.00001 -0.00001 -0.00002 2.09475 A77 2.12337 -0.00001 0.00004 -0.00003 0.00000 2.12337 A78 2.07740 0.00000 0.00002 -0.00000 0.00002 2.07742 A79 2.12425 0.00001 -0.00019 0.00014 -0.00005 2.12420 A80 2.08153 -0.00001 0.00017 -0.00014 0.00003 2.08156 A81 2.07664 -0.00003 0.00016 -0.00018 -0.00002 2.07662 A82 2.05553 0.00003 -0.00018 0.00024 0.00006 2.05560 A83 2.15073 -0.00000 0.00000 -0.00004 -0.00004 2.15070 A84 3.14507 -0.00006 0.00058 -0.00071 -0.00013 3.14493 A85 3.14160 0.00005 0.00030 0.00096 0.00126 3.14286 D1 -0.00067 0.00000 -0.00069 0.00055 -0.00014 -0.00081 D2 3.13402 0.00001 0.00022 0.00047 0.00070 3.13472 D3 0.00613 0.00000 0.00054 -0.00026 0.00028 0.00642 D4 -3.11032 0.00000 0.00061 -0.00003 0.00058 -3.10973 D5 1.14806 -0.00001 -0.00001 -0.00013 -0.00013 1.14793 D6 -0.95401 0.00001 0.00008 -0.00009 -0.00002 -0.95403 D7 -3.03126 -0.00000 0.00008 -0.00016 -0.00008 -3.03134 D8 0.00614 0.00000 0.00074 -0.00070 0.00004 0.00618 D9 3.07831 -0.00001 0.00115 -0.00128 -0.00012 3.07819 D10 -0.00849 0.00001 -0.00061 0.00085 0.00024 -0.00825 D11 -3.14146 0.00000 -0.00000 0.00001 0.00000 -3.14146 D12 -3.07427 0.00002 -0.00109 0.00150 0.00041 -3.07387 D13 0.07594 0.00002 -0.00049 0.00066 0.00017 0.07611 D14 -1.41180 0.00001 -0.00052 0.00036 -0.00016 -1.41195 D15 2.73411 0.00000 -0.00011 0.00007 -0.00004 2.73407 D16 0.68335 0.00001 -0.00020 0.00017 -0.00003 0.68332 D17 1.64615 -0.00001 -0.00000 -0.00034 -0.00034 1.64581 D18 -0.49112 -0.00002 0.00041 -0.00064 -0.00023 -0.49136 D19 -2.54189 -0.00001 0.00032 -0.00053 -0.00022 -2.54210 D20 -0.00207 -0.00001 -0.00067 0.00035 -0.00032 -0.00239 D21 3.13109 0.00000 -0.00004 0.00011 0.00008 3.13117 D22 -0.00279 0.00001 0.00033 0.00013 0.00046 -0.00233 D23 -3.13580 0.00000 -0.00032 0.00038 0.00006 -3.13574 D24 0.00661 -0.00001 0.00018 -0.00058 -0.00040 0.00621 D25 3.13908 -0.00001 -0.00046 0.00031 -0.00015 3.13893 D26 -0.00503 -0.00001 0.00064 -0.00068 -0.00005 -0.00507 D27 -3.13965 -0.00002 -0.00029 -0.00060 -0.00089 -3.14054 D28 0.01002 0.00001 -0.00021 0.00048 0.00028 0.01029 D29 3.14073 0.00001 -0.00027 0.00025 -0.00002 3.14071 D30 1.20593 0.00001 0.00064 -0.00018 0.00045 1.20639 D31 -2.96083 0.00000 0.00032 0.00009 0.00041 -2.96042 D32 -0.85174 -0.00001 0.00062 -0.00040 0.00021 -0.85152 D33 -2.96179 0.00001 0.00052 -0.00013 0.00039 -2.96140 D34 -0.84536 0.00001 0.00021 0.00014 0.00035 -0.84501 D35 1.26373 -0.00001 0.00050 -0.00035 0.00015 1.26388 D36 -0.87888 0.00001 0.00057 -0.00022 0.00035 -0.87853 D37 1.23755 0.00000 0.00026 0.00004 0.00030 1.23785 D38 -2.93655 -0.00002 0.00056 -0.00045 0.00011 -2.93644 D39 -0.96159 -0.00002 0.00084 -0.00015 0.00069 -0.96090 D40 1.16378 -0.00000 0.00069 -0.00003 0.00066 1.16444 D41 -3.05731 -0.00001 0.00066 -0.00001 0.00065 -3.05666 D42 -3.07386 0.00001 0.00100 -0.00025 0.00074 -3.07312 D43 -0.94849 0.00002 0.00085 -0.00013 0.00072 -0.94778 D44 1.11360 0.00001 0.00082 -0.00011 0.00071 1.11431 D45 1.08484 0.00002 0.00073 0.00020 0.00094 1.08578 D46 -3.07298 0.00003 0.00059 0.00033 0.00091 -3.07207 D47 -1.01088 0.00002 0.00056 0.00035 0.00090 -1.00998 D48 0.06448 0.00000 -0.00045 0.00030 -0.00015 0.06432 D49 -3.07913 -0.00000 -0.00011 -0.00018 -0.00030 -3.07942 D50 2.15717 -0.00000 -0.00045 0.00040 -0.00006 2.15711 D51 -0.98643 -0.00001 -0.00012 -0.00008 -0.00020 -0.98663 D52 -2.02234 -0.00002 -0.00018 -0.00009 -0.00027 -2.02261 D53 1.11725 -0.00002 0.00016 -0.00057 -0.00042 1.11683 D54 1.00905 -0.00000 -0.00056 0.00082 0.00026 1.00931 D55 3.10618 -0.00000 -0.00055 0.00087 0.00032 3.10650 D56 -1.07753 -0.00000 -0.00062 0.00088 0.00026 -1.07727 D57 -1.11816 0.00001 -0.00005 0.00061 0.00057 -1.11759 D58 0.97897 0.00001 -0.00004 0.00066 0.00062 0.97959 D59 3.07844 0.00001 -0.00010 0.00067 0.00057 3.07901 D60 3.08419 -0.00000 -0.00034 0.00060 0.00026 3.08445 D61 -1.10186 -0.00000 -0.00033 0.00064 0.00031 -1.10155 D62 0.99761 0.00000 -0.00039 0.00065 0.00026 0.99787 D63 2.30746 -0.00001 -0.00181 -0.00023 -0.00204 2.30543 D64 -0.84171 -0.00000 -0.00080 -0.00031 -0.00112 -0.84283 D65 -1.83742 -0.00001 -0.00214 -0.00007 -0.00221 -1.83963 D66 1.29659 -0.00000 -0.00114 -0.00015 -0.00129 1.29530 D67 0.25498 -0.00000 -0.00184 -0.00011 -0.00195 0.25303 D68 -2.89420 0.00001 -0.00084 -0.00019 -0.00103 -2.89523 D69 -0.01033 -0.00001 -0.00031 -0.00006 -0.00038 -0.01070 D70 -3.14014 -0.00001 -0.00024 0.00019 -0.00006 -3.14019 D71 3.10371 -0.00001 -0.00038 -0.00032 -0.00070 3.10301 D72 -0.02610 -0.00001 -0.00031 -0.00007 -0.00038 -0.02648 D73 2.88611 -0.00002 -0.00336 -0.00059 -0.00394 2.88217 D74 -0.25636 -0.00001 -0.00353 -0.00032 -0.00385 -0.26021 D75 -0.26785 -0.00002 -0.00343 -0.00085 -0.00428 -0.27212 D76 2.87287 -0.00002 -0.00360 -0.00058 -0.00418 2.86869 D77 3.12998 0.00001 -0.00041 0.00024 -0.00017 3.12981 D78 -0.03181 0.00000 -0.00070 0.00016 -0.00055 -0.03235 D79 -0.01074 0.00000 -0.00024 -0.00002 -0.00027 -0.01101 D80 3.11066 -0.00000 -0.00053 -0.00011 -0.00064 3.11002 D81 -3.13311 -0.00001 0.00036 -0.00021 0.00015 -3.13296 D82 0.00080 -0.00001 0.00038 -0.00024 0.00015 0.00095 D83 0.00762 -0.00000 0.00019 0.00005 0.00024 0.00786 D84 3.14153 -0.00000 0.00021 0.00003 0.00024 -3.14141 D85 0.00604 -0.00000 0.00009 0.00001 0.00010 0.00613 D86 3.13804 -0.00000 -0.00008 -0.00001 -0.00009 3.13795 D87 -3.11554 0.00000 0.00038 0.00009 0.00047 -3.11507 D88 0.01646 0.00000 0.00021 0.00008 0.00029 0.01675 D89 3.14111 -0.00000 0.00019 -0.00017 0.00002 3.14113 D90 0.00190 -0.00000 0.00012 -0.00002 0.00010 0.00200 D91 0.00903 -0.00000 0.00035 -0.00015 0.00020 0.00923 D92 -3.13019 0.00000 0.00029 -0.00001 0.00028 -3.12991 D93 3.13900 0.00000 -0.00024 0.00020 -0.00004 3.13896 D94 -0.00023 0.00000 -0.00023 0.00018 -0.00005 -0.00028 D95 -0.00498 0.00000 -0.00017 0.00005 -0.00012 -0.00510 D96 3.13897 0.00000 -0.00016 0.00004 -0.00012 3.13885 D97 0.00015 -0.00000 0.00001 -0.00007 -0.00005 0.00010 D98 -3.13368 0.00000 -0.00000 -0.00004 -0.00005 -3.13372 D99 3.13937 -0.00000 0.00000 -0.00005 -0.00005 3.13932 D100 0.00554 -0.00000 -0.00001 -0.00003 -0.00004 0.00550 D101 3.13475 -0.00000 0.00020 -0.00032 -0.00012 3.13463 D102 -0.01704 -0.00000 0.00010 -0.00023 -0.00013 -0.01717 D103 -0.00493 0.00000 -0.00012 0.00014 0.00002 -0.00492 D104 3.12646 0.00000 -0.00022 0.00023 0.00001 3.12647 D105 0.03256 -0.00001 0.00047 -0.00056 -0.00009 0.03246 D106 -3.13490 0.00001 -0.00039 0.00048 0.00009 -3.13481 D107 -3.11099 -0.00001 0.00079 -0.00103 -0.00023 -3.11122 D108 0.00474 0.00000 -0.00006 0.00001 -0.00005 0.00469 D109 -3.13942 -0.00000 0.00021 -0.00018 0.00003 -3.13940 D110 -0.00038 -0.00000 0.00022 -0.00020 0.00002 -0.00036 D111 0.01247 -0.00000 0.00031 -0.00028 0.00004 0.01251 D112 -3.13167 -0.00000 0.00032 -0.00029 0.00003 -3.13164 D113 -3.13805 0.00000 -0.00011 0.00008 -0.00003 -3.13808 D114 -0.00512 0.00000 -0.00039 0.00030 -0.00009 -0.00521 D115 0.00609 0.00000 -0.00012 0.00010 -0.00002 0.00608 D116 3.13902 0.00000 -0.00040 0.00032 -0.00008 3.13894 D117 -0.00624 0.00000 -0.00007 0.00005 -0.00002 -0.00626 D118 3.12990 0.00000 -0.00023 0.00031 0.00008 3.12997 D119 -3.13902 -0.00000 0.00022 -0.00017 0.00004 -3.13898 D120 -0.00288 0.00000 0.00005 0.00008 0.00014 -0.00275 D121 3.11693 0.00001 -0.00068 0.00091 0.00023 3.11716 D122 0.00091 -0.00000 0.00016 -0.00011 0.00005 0.00096 D123 -0.01934 0.00001 -0.00052 0.00066 0.00014 -0.01920 D124 -3.13537 -0.00000 0.00032 -0.00036 -0.00004 -3.13540 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.020048 0.000006 NO RMS Displacement 0.003339 0.000004 NO Predicted change in Energy=-4.243641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.906241 8.061993 6.675303 2 9 0 -1.751170 11.005340 3.036134 3 9 0 2.294901 9.256302 -0.100694 4 8 0 1.181699 8.322167 4.443528 5 7 0 1.090392 11.260635 5.001259 6 7 0 2.346705 11.045933 5.439861 7 7 0 2.231831 12.965638 4.248441 8 7 0 -0.469229 7.322524 6.505304 9 7 0 3.561156 4.033088 12.060511 10 6 0 2.987224 12.095062 4.963576 11 6 0 1.044991 12.403035 4.290629 12 6 0 0.042021 10.303138 5.229123 13 6 0 0.060505 9.131184 4.219270 14 6 0 -1.251845 8.300165 4.378812 15 6 0 -1.238540 7.072020 3.468071 16 6 0 -1.417016 7.872834 5.806007 17 6 0 -2.173743 7.348629 8.050528 18 6 0 -0.872945 7.022254 7.785988 19 6 0 2.813803 4.543893 11.337321 20 6 0 0.073913 6.394104 8.712320 21 6 0 -0.176150 6.350224 10.086704 22 6 0 0.716047 5.743719 10.949130 23 6 0 1.888861 5.171308 10.448306 24 6 0 2.152652 5.218420 9.077522 25 6 0 1.251645 5.824521 8.222004 26 6 0 0.168843 9.641746 2.794904 27 6 0 1.206259 9.215620 1.972629 28 6 0 1.288534 9.682499 0.673657 29 6 0 0.369409 10.569737 0.144818 30 6 0 -0.666178 11.007316 0.958022 31 6 0 -0.744302 10.538203 2.253434 32 1 0 4.038623 12.241389 5.145135 33 1 0 0.135572 12.769870 3.843823 34 1 0 1.063958 7.914614 5.314986 35 1 0 -2.088051 8.946748 4.110681 36 1 0 -2.733745 7.188389 8.955235 37 1 0 -1.067575 6.810994 10.489586 38 1 0 0.519278 5.715672 12.011063 39 1 0 3.060914 4.777666 8.692691 40 1 0 1.448008 5.856862 7.160561 41 1 0 1.944459 8.530945 2.358247 42 1 0 0.472609 10.910963 -0.874280 43 1 0 -1.408099 11.708099 0.604646 44 1 0 -0.909811 10.826842 5.182477 45 1 0 0.174677 9.901411 6.231285 46 1 0 -0.371310 6.456317 3.697146 47 1 0 -2.140348 6.478732 3.610442 48 1 0 -1.182552 7.374244 2.423815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820895 0.000000 3 F 8.625101 5.410131 0.000000 4 O 4.664736 4.216859 4.770931 0.000000 5 N 5.385797 3.464299 5.612318 2.992323 0.000000 6 N 6.166333 4.751014 5.822646 3.125512 1.347884 7 N 7.505676 4.601821 5.716478 4.764731 2.185556 8 N 2.552399 5.219353 7.417487 2.824140 4.494806 9 N 9.330582 12.580639 13.295874 9.059604 10.400728 10 C 7.343608 5.230192 5.846768 4.214868 2.072598 11 C 6.335893 3.368356 5.545081 4.086020 1.346156 12 C 3.975728 2.918531 5.880330 2.416666 1.437986 13 C 3.997105 2.862593 4.865210 1.400670 2.491332 14 C 2.840356 3.061059 5.793063 2.434503 3.825950 15 C 3.748014 3.990034 5.476529 2.893430 5.031807 16 C 1.734718 4.194812 7.112062 2.968428 4.290910 17 C 1.713676 6.220470 9.489489 5.021674 5.937711 18 C 2.539482 6.260780 8.787831 4.133204 5.438132 19 C 8.174983 11.467300 12.381609 8.028916 9.393106 20 C 3.976507 7.537474 9.528598 4.813232 6.203896 21 C 4.692676 8.594261 10.878164 6.130068 7.181783 22 C 6.063082 9.817705 11.701694 7.013422 8.121186 23 C 6.751638 10.110690 11.319604 6.818016 8.209005 24 C 6.280841 9.231828 10.028179 5.661262 7.365641 25 C 4.968559 7.921555 9.062715 4.529901 6.320643 26 C 5.197043 2.367284 3.612917 2.342035 2.887569 27 C 6.352846 3.616702 2.342107 2.627585 3.656242 28 C 7.499461 4.070750 1.339417 4.009220 4.610630 29 C 7.724370 3.611969 2.343694 4.918363 4.958042 30 C 6.810294 2.344304 3.599294 4.772152 4.415594 31 C 5.509857 1.358169 4.052399 3.662896 3.382093 32 H 8.248630 6.284696 6.282518 4.900466 3.110409 33 H 6.279650 2.706607 5.706757 4.608263 2.128175 34 H 4.199365 4.761376 5.713575 0.969227 3.360800 35 H 2.833639 2.346474 6.086195 3.345468 4.031092 36 H 2.447658 7.111282 10.562831 6.080432 6.844058 37 H 4.415252 8.579848 11.377161 6.625533 7.387683 38 H 6.760898 10.662311 12.742980 8.031201 8.956011 39 H 7.103773 9.692096 9.897907 5.843827 7.716120 40 H 4.904851 7.331607 8.062210 3.678439 5.830200 41 H 6.510466 4.498871 2.587536 2.230200 3.894374 42 H 8.748111 4.499493 2.580132 5.956824 5.918267 43 H 7.238189 2.554154 4.496778 5.736602 5.076700 44 H 3.722721 2.312258 6.375631 3.345722 2.054709 45 H 3.615614 3.890571 6.708612 2.589243 2.049143 46 H 4.227705 4.799434 5.419611 2.539747 5.188328 47 H 3.533650 4.579462 6.415517 3.889509 5.936215 48 H 4.638884 3.726006 4.691265 3.250766 5.187825 6 7 8 9 10 6 N 0.000000 7 N 2.262288 0.000000 8 N 4.788364 6.650857 0.000000 9 N 9.720488 11.940937 7.610828 0.000000 10 C 1.318250 1.356444 6.091068 10.755989 0.000000 11 C 2.203843 1.314112 5.745367 11.694365 2.078456 12 C 2.430581 3.584119 3.282389 9.917948 3.457705 13 C 3.222238 4.406648 2.962738 9.986500 4.231341 14 C 4.649154 5.824056 2.467841 10.019053 5.719519 15 C 5.703852 6.883835 3.143147 10.300592 6.732353 16 C 4.936417 6.455753 1.300061 8.868182 6.159077 17 C 6.396882 8.088000 2.300819 7.743503 7.661167 18 C 5.662195 7.581404 1.375973 6.846014 6.971391 19 C 8.790605 11.023461 6.468962 1.158646 9.883058 20 C 6.124874 8.232125 2.455176 5.380115 7.418988 21 C 7.071607 9.145894 3.722591 4.820009 8.322051 22 C 7.818220 9.967595 4.862623 3.500867 9.018018 23 C 7.733392 9.965316 5.073025 2.586759 8.900956 24 C 6.872419 9.129386 4.232944 3.505298 8.056628 25 C 6.016861 8.230767 2.855254 4.824646 7.276624 26 C 3.702786 4.173361 4.421877 11.349727 4.320320 27 C 4.083180 4.504859 5.190010 11.583157 4.517608 28 C 5.069061 4.944481 6.532022 12.912826 5.206670 29 C 5.672208 5.103791 7.190514 13.960615 5.692100 30 C 5.400541 4.802118 6.662493 13.775902 5.529467 31 C 4.468270 4.327801 5.338039 12.531251 4.867542 32 H 2.092502 2.143151 6.809260 10.743677 1.076947 33 H 3.226206 2.143908 6.092852 12.473169 3.137058 34 H 3.386176 5.292852 2.029308 8.173392 4.615038 35 H 5.083342 5.901850 3.315556 10.920503 6.033053 36 H 7.283507 8.954745 3.338890 7.695741 8.528673 37 H 7.422381 9.365768 4.061303 5.622251 8.654453 38 H 8.656319 10.758863 5.820009 3.476572 9.821122 39 H 7.098040 9.353161 4.870613 3.485233 8.213160 40 H 5.540299 7.722015 2.500665 5.639243 6.790512 41 H 3.997914 4.829277 4.948156 10.815653 4.536301 42 H 6.587778 5.792997 8.259674 14.971743 6.465751 43 H 6.157623 5.301672 7.411646 14.657289 6.202328 44 H 3.274011 3.913667 3.771502 10.651384 4.104045 45 H 2.579533 4.189635 2.672145 8.937859 3.785447 46 H 5.611527 7.032178 2.940349 9.554171 6.684238 47 H 6.658810 7.848755 3.447441 10.482938 7.724386 48 H 5.918910 6.800806 4.143677 11.248644 6.791432 11 12 13 14 15 11 C 0.000000 12 C 2.509240 0.000000 13 C 3.417501 1.547134 0.000000 14 C 4.702847 2.531604 1.561508 0.000000 15 C 5.857546 3.896315 2.547936 1.529042 0.000000 16 C 5.374064 2.892743 2.506840 1.498926 2.477721 17 C 7.074186 4.647479 4.779948 3.903436 4.685086 18 C 6.696926 4.258981 4.247398 3.658616 4.333652 19 C 10.702835 8.840914 8.904523 8.891564 9.205325 20 C 7.523403 5.235860 5.261110 4.916299 5.448325 21 C 8.468895 6.266515 6.497424 6.126942 6.742103 22 C 9.422862 7.345822 7.562782 7.319638 7.845447 23 C 9.535563 7.548931 7.604235 7.516151 7.881435 24 C 8.704019 6.717090 6.579469 6.570055 6.811898 25 C 7.666503 5.520737 5.326792 5.212139 5.509733 26 C 3.260298 2.525658 1.516981 2.515345 3.006223 27 C 3.944458 3.625314 2.523346 3.559501 3.578884 28 C 4.532451 4.763534 3.792542 4.700270 4.583607 29 C 4.583137 5.101806 4.331976 5.070121 5.085621 30 C 3.997799 4.386310 3.831929 4.401531 4.702606 31 C 3.290795 3.086792 2.547927 3.127882 3.705947 32 H 3.117394 4.442600 5.133812 6.641502 7.575181 33 H 1.077611 2.830649 3.658774 4.710562 5.873233 34 H 4.603867 2.599380 1.920300 2.527452 3.069619 35 H 4.668431 2.761868 2.159190 1.090507 2.156206 36 H 7.951725 5.593787 5.831951 4.937177 5.688422 37 H 8.611674 6.410830 6.780318 6.292308 7.028445 38 H 10.227526 8.201666 8.519872 8.250317 8.826795 39 H 9.032627 7.186158 6.925826 7.043965 7.144649 40 H 7.159002 5.047437 4.614925 4.582255 4.725318 41 H 4.419980 3.873225 2.715323 3.788443 3.673099 42 H 5.406494 6.148690 5.411256 6.114326 6.043304 43 H 4.481858 5.046043 4.675767 5.087510 5.451714 44 H 2.664775 1.087394 2.178196 2.673380 4.140766 45 H 3.283552 1.087801 2.157426 2.833833 4.199761 46 H 6.141790 4.161230 2.759346 2.154017 1.087958 47 H 6.760652 4.691370 3.499990 2.167361 1.088815 48 H 5.808243 4.236480 2.802800 2.164289 1.088552 16 17 18 19 20 16 C 0.000000 17 C 2.425964 0.000000 18 C 2.222571 1.366959 0.000000 19 C 7.718621 6.598877 5.687385 0.000000 20 C 3.585550 2.530029 1.466016 4.221482 0.000000 21 C 4.709825 3.022119 2.496085 3.710349 1.397636 22 C 5.961108 4.396421 3.763644 2.447622 2.416331 23 C 6.306980 5.195654 4.259285 1.428116 2.793369 24 C 5.521888 4.930538 3.751815 2.449244 2.415939 25 C 4.141784 3.753078 2.477611 3.712889 1.397099 26 C 3.835459 6.194165 5.732188 10.293532 6.750704 27 C 4.835228 7.200758 6.552029 10.588044 7.393686 28 C 6.077491 8.476587 7.895197 11.935050 8.769774 29 C 6.520250 8.907492 8.515607 12.944419 9.535477 30 C 5.821657 8.121723 7.908514 12.712826 9.053099 31 C 4.491939 6.769268 6.556493 11.450278 7.717528 32 H 7.020329 8.424601 7.637865 9.954637 7.914195 33 H 5.499241 7.240107 7.042220 11.445179 8.022247 34 H 2.529443 4.276241 3.264009 7.119848 3.851496 35 H 2.116060 4.252496 4.322967 9.779449 5.689039 36 H 3.481361 1.075999 2.203932 6.591129 2.927941 37 H 4.815135 2.731605 2.718815 4.574220 2.153013 38 H 6.848744 5.060114 4.636453 2.663051 3.397105 39 H 6.161563 5.867185 4.619040 2.666417 3.396385 40 H 3.755971 4.016777 2.671352 4.586350 2.141197 41 H 4.860008 7.124572 6.298753 9.862865 6.959833 42 H 7.578070 9.967226 9.588160 13.969393 10.604898 43 H 6.462468 8.662121 8.591577 13.577209 9.806593 44 H 3.061406 4.682008 4.610262 9.551065 5.751232 45 H 2.613326 3.916812 3.435718 7.857454 4.297312 46 H 2.747238 4.795510 4.158191 8.495562 5.035282 47 H 2.699489 4.524622 4.397376 9.380398 5.562309 48 H 3.426775 5.713406 5.382625 10.170169 6.487270 21 22 23 24 25 21 C 0.000000 22 C 1.381175 0.000000 23 C 2.405175 1.397845 0.000000 24 C 2.778983 2.417166 1.396729 0.000000 25 C 2.406671 2.780398 2.406065 1.382419 0.000000 26 C 8.007714 9.054582 9.028723 7.935528 6.722878 27 C 8.715489 9.637010 9.415917 8.206873 7.110295 28 C 10.092313 11.019395 10.782160 9.555084 8.477198 29 C 10.814020 11.838234 11.730884 10.564552 9.409376 30 C 10.259701 11.377093 11.430341 10.362596 9.127149 31 C 8.900679 10.036674 10.143620 9.124725 7.862978 32 H 8.768651 9.324462 9.095666 8.266961 7.642680 33 H 8.960055 10.009452 10.219166 9.406626 8.285648 34 H 5.172473 6.047926 5.878534 4.755144 3.585313 35 H 6.790446 8.055231 8.380648 7.520206 6.148565 36 H 2.919595 4.238367 5.259882 5.269972 4.275640 37 H 1.081324 2.128747 3.380944 3.860062 3.390256 38 H 2.142297 1.080373 2.148092 3.394235 3.860722 39 H 3.859377 3.394581 2.147288 1.080416 2.142640 40 H 3.382840 3.860289 3.387271 2.139830 1.079939 41 H 8.305515 9.114873 8.760097 7.494320 6.495258 42 H 11.889675 12.905530 12.773032 11.587318 10.450893 43 H 10.960562 12.128239 12.267730 11.250978 9.985733 44 H 6.680554 7.857216 8.218672 7.483612 6.239698 45 H 5.253404 6.311699 6.564720 5.826135 4.663030 46 H 6.393417 7.367592 7.234485 6.070520 4.848452 47 H 6.768793 7.909209 8.043648 7.064503 5.761954 48 H 7.796238 8.885060 8.870116 7.748741 6.476570 26 27 28 29 30 26 C 0.000000 27 C 1.390666 0.000000 28 C 2.398969 1.382777 0.000000 29 C 2.815022 2.423808 1.382625 0.000000 30 C 2.436427 2.783097 2.378424 1.387522 0.000000 31 C 1.389481 2.373345 2.712995 2.384871 1.379950 32 H 5.220816 5.219421 5.839950 6.423451 6.417944 33 H 3.299469 4.156974 4.572869 4.310209 3.475233 34 H 3.183556 3.589458 4.971698 5.853436 5.616165 35 H 2.703306 3.936501 4.873991 4.939765 4.025782 36 H 7.238347 8.269829 9.538545 9.934110 9.100245 37 H 8.291563 9.137346 10.495201 11.099879 10.422138 38 H 10.023694 10.653249 12.035956 12.821551 12.311641 39 H 8.173570 8.264043 9.565752 10.670446 10.607773 40 H 5.917818 6.185008 7.532652 8.520282 8.334773 41 H 2.139476 1.078155 2.143398 3.396575 3.861148 42 H 3.894367 3.393718 2.137982 1.079650 2.159502 43 H 3.399086 3.862473 3.373373 2.160288 1.080008 44 H 2.875492 4.168563 5.145065 5.203895 4.235322 45 H 3.446183 4.435157 5.672374 6.126146 5.453198 46 H 3.354514 3.616135 4.722797 5.485246 5.319901 47 H 4.000266 4.623069 5.535888 5.919946 5.451292 48 H 2.665623 3.049697 3.807540 4.220615 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.842871 0.000000 33 H 2.878168 4.148073 0.000000 34 H 4.418837 5.253423 5.157492 0.000000 35 H 2.790656 7.032843 4.430798 3.528571 0.000000 36 H 7.751986 9.269015 8.093976 5.310496 5.194079 37 H 9.046038 9.172001 9.006772 5.704200 6.803914 38 H 10.957407 10.105035 10.798738 7.068908 8.924912 39 H 9.440735 8.321552 9.795125 5.023661 8.055303 40 H 7.127487 7.178817 7.779005 2.790696 5.599364 41 H 3.357008 5.091136 4.842261 3.146022 4.416453 42 H 3.376746 7.121786 5.082285 6.901798 5.938430 43 H 2.127859 7.111062 3.741997 6.533674 4.514385 44 H 2.947881 5.146779 2.580732 3.520567 2.464092 45 H 4.131988 4.645998 3.732233 2.361733 3.244732 46 H 4.345713 7.416956 6.335566 2.608454 3.052943 47 H 4.502191 8.587385 6.694229 3.903180 2.518746 48 H 3.198708 7.639068 5.732945 3.701038 2.477542 36 37 38 39 40 36 H 0.000000 37 H 2.296254 0.000000 38 H 4.699908 2.456160 0.000000 39 H 6.281607 4.940412 4.283849 0.000000 40 H 4.741401 4.280296 4.940632 2.472560 0.000000 41 H 8.198067 8.840207 10.155479 7.447064 5.519004 42 H 10.988977 12.178644 13.893354 11.655195 9.542222 43 H 9.587359 11.036740 13.028058 11.550733 9.239823 44 H 5.549664 6.657126 8.648464 8.042437 5.845753 45 H 4.820717 5.406200 7.144577 6.375080 4.340887 46 H 5.810725 6.837238 8.394219 6.289157 3.957841 47 H 5.424256 6.970213 8.844564 7.468334 5.085899 48 H 6.715668 8.086231 9.877369 8.003001 5.626638 41 42 43 44 45 41 H 0.000000 42 H 4.275518 0.000000 43 H 4.940553 2.521847 0.000000 44 H 4.625395 6.213088 4.688437 0.000000 45 H 4.473335 7.183106 6.117873 1.769897 0.000000 46 H 3.385191 6.438479 6.182208 4.647331 4.311454 47 H 4.739749 6.825317 6.075959 4.784515 4.893148 48 H 3.334734 5.111298 4.705587 4.427758 4.767125 46 47 48 46 H 0.000000 47 H 1.771304 0.000000 48 H 1.766940 1.768445 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394469 0.0704439 0.0655714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.2595950229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2197942015 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.002280 0.000997 -0.001297 Rot= 1.000000 -0.000040 0.000041 -0.000048 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPW6B95D3) = -1797.53872151 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000045417 -0.000023359 -0.000014399 2 9 -0.000017298 0.000002954 0.000007823 3 9 0.000031295 -0.000005187 -0.000016953 4 8 -0.000018777 -0.000030039 0.000093955 5 7 -0.000050768 0.000049897 0.000079742 6 7 -0.000010304 0.000002922 0.000010511 7 7 -0.000000280 0.000018113 0.000033168 8 7 0.000010576 -0.000026975 0.000030216 9 7 -0.000002753 0.000019373 -0.000029859 10 6 0.000041211 -0.000014994 -0.000032023 11 6 -0.000006088 -0.000018294 -0.000075909 12 6 0.000008871 -0.000021621 -0.000048106 13 6 0.000039523 0.000027372 -0.000010362 14 6 -0.000040493 -0.000024405 -0.000014545 15 6 -0.000001653 0.000004020 0.000004684 16 6 -0.000056330 0.000025684 0.000018456 17 6 -0.000009443 0.000013060 0.000014632 18 6 0.000003788 0.000008582 -0.000030604 19 6 -0.000005661 -0.000021881 0.000057544 20 6 -0.000000727 -0.000012719 0.000012693 21 6 -0.000003435 0.000012261 -0.000006455 22 6 0.000000408 -0.000000212 0.000016111 23 6 0.000008080 0.000003138 -0.000020824 24 6 0.000006771 0.000003652 -0.000009159 25 6 0.000005240 -0.000003051 -0.000013225 26 6 0.000001593 -0.000004184 -0.000000555 27 6 0.000011896 -0.000000015 0.000003038 28 6 -0.000031993 0.000013007 0.000028962 29 6 0.000019676 -0.000002842 0.000000909 30 6 -0.000000173 0.000009985 -0.000030938 31 6 0.000010871 -0.000004980 -0.000008716 32 1 -0.000015244 0.000000514 0.000003927 33 1 0.000012203 0.000001428 0.000028253 34 1 0.000010093 0.000043969 -0.000094215 35 1 -0.000002356 -0.000007178 0.000001561 36 1 -0.000007406 -0.000001346 -0.000009046 37 1 0.000009210 -0.000012385 -0.000003441 38 1 -0.000004435 -0.000001415 -0.000014172 39 1 -0.000015810 0.000003323 0.000002854 40 1 0.000000032 -0.000006374 0.000015962 41 1 -0.000009097 0.000004620 -0.000012073 42 1 -0.000009202 -0.000007097 0.000009563 43 1 0.000004850 -0.000008409 0.000015477 44 1 0.000021773 -0.000000657 0.000019155 45 1 0.000000534 -0.000004439 -0.000011020 46 1 -0.000012513 -0.000004947 -0.000009072 47 1 0.000013900 0.000003103 -0.000004565 48 1 0.000014429 -0.000001971 0.000011036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094215 RMS 0.000023347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104475 RMS 0.000012536 Search for a local minimum. Step number 18 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.90D-07 DEPred=-4.24D-07 R= 9.19D-01 Trust test= 9.19D-01 RLast= 9.95D-03 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00191 0.00203 0.00385 0.00415 0.00769 Eigenvalues --- 0.00938 0.01175 0.01251 0.01350 0.01659 Eigenvalues --- 0.01732 0.01820 0.01829 0.02042 0.02123 Eigenvalues --- 0.02148 0.02154 0.02177 0.02178 0.02181 Eigenvalues --- 0.02192 0.02199 0.02213 0.02226 0.02251 Eigenvalues --- 0.02264 0.02275 0.02329 0.02332 0.02359 Eigenvalues --- 0.02395 0.02500 0.02514 0.03161 0.03484 Eigenvalues --- 0.03902 0.04609 0.05016 0.05300 0.05464 Eigenvalues --- 0.05612 0.05720 0.05741 0.05891 0.06480 Eigenvalues --- 0.07771 0.08517 0.08528 0.09651 0.13037 Eigenvalues --- 0.15776 0.15825 0.15913 0.15992 0.15998 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16018 0.16061 0.16262 0.16370 0.17041 Eigenvalues --- 0.19032 0.19459 0.21166 0.22036 0.22411 Eigenvalues --- 0.22824 0.23009 0.23271 0.23372 0.23723 Eigenvalues --- 0.23905 0.24368 0.24427 0.24844 0.24985 Eigenvalues --- 0.25003 0.25072 0.25490 0.25572 0.26500 Eigenvalues --- 0.27451 0.28520 0.29712 0.30875 0.31557 Eigenvalues --- 0.31965 0.34326 0.34818 0.35736 0.36315 Eigenvalues --- 0.38795 0.39294 0.41833 0.42146 0.42725 Eigenvalues --- 0.42798 0.43465 0.44861 0.45765 0.45872 Eigenvalues --- 0.46143 0.46552 0.46955 0.47304 0.47409 Eigenvalues --- 0.47732 0.48525 0.48700 0.49325 0.49778 Eigenvalues --- 0.49853 0.50534 0.50731 0.51779 0.52635 Eigenvalues --- 0.53061 0.54620 0.54949 0.58332 0.59552 Eigenvalues --- 0.60968 0.61978 0.62176 0.63045 0.63715 Eigenvalues --- 0.64998 0.66361 0.67818 0.68889 0.75132 Eigenvalues --- 0.78809 1.22590 1.38667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.94260093D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71447 -0.44623 -0.39059 0.07985 0.02827 RFO-DIIS coefs: -0.00631 0.02428 0.02016 -0.00535 -0.01855 Iteration 1 RMS(Cart)= 0.00243190 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27814 -0.00004 -0.00013 -0.00005 -0.00018 3.27796 R2 3.23838 -0.00001 0.00005 -0.00005 0.00001 3.23839 R3 2.56657 0.00002 -0.00006 0.00004 -0.00002 2.56655 R4 2.53113 0.00003 -0.00003 0.00005 0.00002 2.53115 R5 2.64688 -0.00002 -0.00005 -0.00006 -0.00011 2.64677 R6 1.83157 -0.00010 0.00009 -0.00014 -0.00005 1.83152 R7 2.54713 0.00001 -0.00002 0.00001 -0.00001 2.54712 R8 2.54387 0.00001 -0.00002 0.00002 0.00001 2.54387 R9 2.71740 0.00000 -0.00002 -0.00001 -0.00003 2.71737 R10 2.49113 0.00001 0.00001 -0.00000 0.00001 2.49114 R11 2.56331 0.00000 0.00001 -0.00000 0.00001 2.56331 R12 2.48331 0.00002 0.00002 0.00001 0.00002 2.48334 R13 2.45676 0.00003 0.00010 0.00001 0.00011 2.45687 R14 2.60021 -0.00001 -0.00006 0.00000 -0.00005 2.60016 R15 2.18952 -0.00003 0.00001 -0.00003 -0.00002 2.18951 R16 2.03513 -0.00001 0.00002 -0.00006 -0.00004 2.03509 R17 2.03639 -0.00002 0.00003 -0.00008 -0.00004 2.03635 R18 2.92366 0.00000 -0.00011 0.00003 -0.00007 2.92358 R19 2.05488 -0.00002 0.00004 -0.00008 -0.00004 2.05484 R20 2.05565 -0.00001 0.00008 -0.00007 0.00001 2.05566 R21 2.95082 0.00006 0.00022 0.00012 0.00034 2.95117 R22 2.86668 0.00000 0.00009 -0.00007 0.00001 2.86669 R23 2.88947 -0.00000 -0.00003 -0.00004 -0.00007 2.88940 R24 2.83256 0.00003 -0.00005 0.00007 0.00002 2.83258 R25 2.06076 -0.00000 0.00012 -0.00008 0.00004 2.06080 R26 2.05594 -0.00001 0.00001 -0.00006 -0.00005 2.05589 R27 2.05756 -0.00001 0.00008 -0.00008 -0.00000 2.05756 R28 2.05706 -0.00001 0.00009 -0.00007 0.00001 2.05708 R29 2.58318 0.00001 0.00001 0.00001 0.00002 2.58320 R30 2.03334 -0.00000 0.00006 -0.00006 -0.00000 2.03334 R31 2.77037 0.00002 0.00005 -0.00002 0.00004 2.77041 R32 2.69875 0.00001 0.00001 0.00000 0.00001 2.69876 R33 2.64115 -0.00001 -0.00004 -0.00000 -0.00004 2.64111 R34 2.64013 0.00000 0.00004 -0.00002 0.00002 2.64016 R35 2.61004 -0.00000 0.00002 -0.00001 0.00002 2.61006 R36 2.04341 -0.00001 0.00005 -0.00007 -0.00002 2.04339 R37 2.64155 -0.00000 -0.00002 -0.00001 -0.00003 2.64152 R38 2.04161 -0.00001 0.00004 -0.00007 -0.00002 2.04158 R39 2.63944 0.00001 0.00003 0.00000 0.00004 2.63947 R40 2.61239 -0.00000 -0.00001 -0.00001 -0.00002 2.61237 R41 2.04169 -0.00002 0.00005 -0.00007 -0.00002 2.04167 R42 2.04079 -0.00002 0.00006 -0.00007 -0.00001 2.04078 R43 2.62798 0.00000 0.00007 -0.00004 0.00003 2.62800 R44 2.62574 0.00000 -0.00006 0.00007 0.00001 2.62575 R45 2.61307 -0.00001 -0.00002 -0.00002 -0.00004 2.61303 R46 2.03742 -0.00001 0.00006 -0.00007 -0.00001 2.03741 R47 2.61278 -0.00001 0.00003 -0.00002 0.00001 2.61279 R48 2.62204 -0.00000 -0.00001 -0.00001 -0.00003 2.62201 R49 2.04024 -0.00001 0.00008 -0.00008 -0.00000 2.04024 R50 2.60773 0.00000 0.00003 0.00000 0.00003 2.60776 R51 2.04092 -0.00001 0.00005 -0.00007 -0.00002 2.04090 A1 1.56060 0.00002 0.00003 0.00005 0.00007 1.56067 A2 1.86460 -0.00000 0.00008 -0.00008 -0.00000 1.86459 A3 1.91600 -0.00001 0.00000 -0.00003 -0.00002 1.91598 A4 2.11987 -0.00003 0.00012 -0.00015 -0.00004 2.11984 A5 2.24482 0.00003 -0.00017 0.00013 -0.00003 2.24479 A6 1.78088 0.00001 0.00003 0.00002 0.00005 1.78093 A7 1.78366 0.00001 0.00003 -0.00001 0.00002 1.78368 A8 1.95964 -0.00000 -0.00001 -0.00001 -0.00003 1.95961 A9 2.01604 -0.00001 -0.00005 0.00000 -0.00005 2.01599 A10 2.11950 0.00000 0.00003 -0.00001 0.00002 2.11952 A11 2.14761 0.00001 0.00002 0.00000 0.00003 2.14764 A12 1.92816 -0.00000 -0.00002 0.00001 -0.00001 1.92816 A13 2.13676 -0.00000 -0.00002 -0.00001 -0.00003 2.13674 A14 2.21822 0.00000 0.00004 -0.00001 0.00002 2.21825 A15 1.97387 0.00003 0.00006 0.00002 0.00008 1.97395 A16 1.88671 -0.00002 0.00005 -0.00002 0.00003 1.88674 A17 1.87862 -0.00001 -0.00003 -0.00004 -0.00007 1.87855 A18 1.92547 0.00001 -0.00010 0.00022 0.00011 1.92558 A19 1.89667 -0.00002 0.00010 -0.00016 -0.00007 1.89660 A20 1.90089 0.00000 -0.00008 -0.00003 -0.00010 1.90078 A21 1.92046 -0.00001 0.00007 -0.00014 -0.00007 1.92039 A22 1.92730 0.00001 -0.00000 -0.00010 -0.00011 1.92719 A23 1.86248 -0.00000 0.00031 -0.00034 -0.00004 1.86244 A24 1.90329 0.00000 -0.00017 0.00023 0.00006 1.90335 A25 1.93776 0.00002 -0.00009 0.00020 0.00011 1.93787 A26 1.91248 -0.00001 -0.00010 0.00015 0.00004 1.91252 A27 1.93831 -0.00001 -0.00006 -0.00006 -0.00012 1.93819 A28 1.91943 0.00001 -0.00027 0.00013 -0.00015 1.91928 A29 1.87946 -0.00000 -0.00002 0.00004 0.00003 1.87949 A30 1.91675 0.00000 0.00023 -0.00009 0.00014 1.91689 A31 1.91395 0.00000 0.00008 -0.00004 0.00004 1.91399 A32 1.89510 -0.00001 0.00004 0.00001 0.00005 1.89515 A33 1.91355 0.00002 -0.00004 0.00011 0.00007 1.91362 A34 1.93112 0.00000 -0.00001 0.00002 0.00001 1.93112 A35 1.92713 -0.00001 -0.00008 0.00000 -0.00007 1.92705 A36 1.90108 -0.00001 0.00008 -0.00007 0.00001 1.90109 A37 1.89453 -0.00001 0.00005 -0.00008 -0.00003 1.89450 A38 1.89581 0.00000 0.00000 0.00002 0.00002 1.89583 A39 1.98501 -0.00001 0.00000 -0.00002 -0.00002 1.98500 A40 2.14200 -0.00001 0.00030 -0.00007 0.00023 2.14223 A41 2.15615 0.00002 -0.00030 0.00009 -0.00021 2.15594 A42 1.92927 -0.00001 -0.00004 -0.00004 -0.00008 1.92918 A43 2.11096 -0.00000 0.00004 -0.00001 0.00003 2.11099 A44 2.24262 0.00001 -0.00001 0.00006 0.00004 2.24267 A45 1.99021 -0.00000 0.00002 0.00003 0.00005 1.99026 A46 2.08531 0.00001 -0.00000 0.00001 0.00000 2.08532 A47 2.20760 -0.00001 -0.00002 -0.00003 -0.00005 2.20755 A48 2.11677 -0.00001 0.00003 -0.00002 0.00000 2.11677 A49 2.09138 0.00001 -0.00008 0.00003 -0.00005 2.09133 A50 2.07503 -0.00000 0.00005 -0.00001 0.00004 2.07508 A51 2.10858 0.00001 -0.00003 0.00002 -0.00002 2.10857 A52 2.09498 0.00000 -0.00003 0.00001 -0.00002 2.09496 A53 2.07944 -0.00001 0.00006 -0.00002 0.00003 2.07948 A54 2.09218 -0.00000 -0.00000 -0.00001 -0.00001 2.09217 A55 2.10308 -0.00000 0.00001 -0.00001 -0.00001 2.10308 A56 2.08788 0.00000 -0.00001 0.00002 0.00002 2.08790 A57 2.09471 -0.00001 0.00001 -0.00001 -0.00001 2.09470 A58 2.09838 0.00001 -0.00004 0.00003 -0.00001 2.09836 A59 2.09010 -0.00000 0.00003 -0.00001 0.00002 2.09012 A60 2.09330 0.00000 -0.00002 0.00002 -0.00001 2.09330 A61 2.08815 0.00000 -0.00004 0.00002 -0.00002 2.08813 A62 2.10173 -0.00000 0.00007 -0.00004 0.00003 2.10176 A63 2.10712 -0.00000 -0.00003 -0.00000 -0.00003 2.10709 A64 2.07832 0.00001 -0.00009 0.00004 -0.00005 2.07827 A65 2.09772 -0.00000 0.00012 -0.00004 0.00008 2.09780 A66 2.10056 -0.00000 0.00016 -0.00022 -0.00006 2.10050 A67 2.13662 0.00001 -0.00017 0.00023 0.00006 2.13668 A68 2.04601 -0.00000 0.00001 -0.00001 0.00000 2.04601 A69 2.09021 0.00000 0.00001 0.00001 0.00002 2.09023 A70 2.08734 0.00001 -0.00002 0.00000 -0.00001 2.08732 A71 2.10559 -0.00001 0.00001 -0.00001 -0.00001 2.10558 A72 2.07186 -0.00000 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0.00001 0.00089 -0.00015 0.00074 -3.07238 D43 -0.94778 0.00001 0.00095 -0.00021 0.00074 -0.94703 D44 1.11431 0.00001 0.00084 -0.00010 0.00074 1.11505 D45 1.08578 -0.00001 0.00117 -0.00063 0.00054 1.08631 D46 -3.07207 -0.00000 0.00123 -0.00069 0.00054 -3.07152 D47 -1.00998 -0.00000 0.00112 -0.00058 0.00054 -1.00944 D48 0.06432 -0.00000 -0.00014 0.00005 -0.00008 0.06424 D49 -3.07942 -0.00000 -0.00029 0.00015 -0.00014 -3.07956 D50 2.15711 -0.00001 0.00009 -0.00022 -0.00013 2.15698 D51 -0.98663 -0.00001 -0.00006 -0.00012 -0.00018 -0.98681 D52 -2.02261 -0.00000 -0.00026 0.00030 0.00004 -2.02257 D53 1.11683 -0.00000 -0.00040 0.00039 -0.00001 1.11682 D54 1.00931 0.00001 0.00058 0.00048 0.00106 1.01038 D55 3.10650 0.00001 0.00064 0.00048 0.00112 3.10762 D56 -1.07727 0.00001 0.00059 0.00052 0.00110 -1.07616 D57 -1.11759 -0.00000 0.00081 0.00042 0.00123 -1.11636 D58 0.97959 -0.00000 0.00087 0.00042 0.00129 0.98088 D59 3.07901 0.00000 0.00081 0.00045 0.00127 3.08028 D60 3.08445 0.00000 0.00057 0.00048 0.00105 3.08551 D61 -1.10155 0.00000 0.00063 0.00048 0.00111 -1.10044 D62 0.99787 0.00000 0.00058 0.00052 0.00109 0.99897 D63 2.30543 -0.00000 -0.00202 -0.00005 -0.00207 2.30336 D64 -0.84283 -0.00000 -0.00162 0.00023 -0.00139 -0.84422 D65 -1.83963 -0.00000 -0.00212 -0.00010 -0.00222 -1.84185 D66 1.29530 -0.00001 -0.00172 0.00018 -0.00154 1.29376 D67 0.25303 -0.00000 -0.00187 -0.00018 -0.00205 0.25098 D68 -2.89523 -0.00001 -0.00147 0.00010 -0.00137 -2.89660 D69 -0.01070 0.00001 0.00006 -0.00007 -0.00001 -0.01071 D70 -3.14019 0.00000 0.00015 -0.00017 -0.00002 -3.14022 D71 3.10301 -0.00000 -0.00042 -0.00000 -0.00042 3.10259 D72 -0.02648 -0.00001 -0.00032 -0.00011 -0.00043 -0.02691 D73 2.88217 -0.00001 -0.00232 -0.00034 -0.00266 2.87951 D74 -0.26021 -0.00001 -0.00226 -0.00025 -0.00251 -0.26272 D75 -0.27212 -0.00001 -0.00242 -0.00023 -0.00265 -0.27477 D76 2.86869 -0.00000 -0.00236 -0.00014 -0.00250 2.86619 D77 3.12981 0.00001 -0.00003 0.00011 0.00008 3.12989 D78 -0.03235 0.00001 -0.00022 0.00011 -0.00012 -0.03247 D79 -0.01101 0.00000 -0.00009 0.00002 -0.00007 -0.01107 D80 3.11002 0.00000 -0.00028 0.00002 -0.00027 3.10975 D81 -3.13296 -0.00001 0.00001 -0.00010 -0.00009 -3.13305 D82 0.00095 -0.00001 -0.00003 -0.00006 -0.00009 0.00085 D83 0.00786 -0.00000 0.00007 -0.00001 0.00006 0.00792 D84 -3.14141 -0.00000 0.00003 0.00003 0.00005 -3.14136 D85 0.00613 -0.00000 0.00004 0.00001 0.00006 0.00619 D86 3.13795 -0.00000 -0.00005 -0.00001 -0.00006 3.13790 D87 -3.11507 -0.00000 0.00024 0.00002 0.00025 -3.11482 D88 0.01675 -0.00000 0.00015 -0.00001 0.00014 0.01689 D89 3.14113 -0.00000 -0.00002 -0.00014 -0.00016 3.14097 D90 0.00200 -0.00000 0.00002 -0.00005 -0.00004 0.00196 D91 0.00923 -0.00000 0.00007 -0.00012 -0.00005 0.00918 D92 -3.12991 -0.00000 0.00011 -0.00003 0.00007 -3.12984 D93 3.13896 0.00000 0.00001 0.00015 0.00015 3.13911 D94 -0.00028 0.00000 0.00003 0.00012 0.00015 -0.00013 D95 -0.00510 0.00000 -0.00003 0.00006 0.00003 -0.00506 D96 3.13885 0.00000 -0.00001 0.00004 0.00003 3.13888 D97 0.00010 -0.00000 -0.00001 -0.00003 -0.00004 0.00006 D98 -3.13372 0.00000 0.00003 -0.00007 -0.00004 -3.13376 D99 3.13932 -0.00000 -0.00003 -0.00001 -0.00004 3.13928 D100 0.00550 -0.00000 0.00001 -0.00004 -0.00003 0.00547 D101 3.13463 -0.00000 -0.00009 -0.00000 -0.00009 3.13454 D102 -0.01717 0.00000 -0.00008 0.00008 0.00001 -0.01716 D103 -0.00492 0.00000 0.00005 -0.00009 -0.00004 -0.00496 D104 3.12647 0.00000 0.00006 -0.00001 0.00006 3.12652 D105 0.03246 -0.00000 -0.00008 0.00019 0.00011 0.03257 D106 -3.13481 0.00000 0.00012 -0.00001 0.00011 -3.13470 D107 -3.11122 -0.00000 -0.00023 0.00029 0.00006 -3.11116 D108 0.00469 0.00000 -0.00002 0.00009 0.00006 0.00475 D109 -3.13940 -0.00000 -0.00002 0.00002 -0.00000 -3.13940 D110 -0.00036 -0.00000 -0.00005 0.00003 -0.00002 -0.00038 D111 0.01251 -0.00000 -0.00003 -0.00007 -0.00010 0.01241 D112 -3.13164 -0.00000 -0.00006 -0.00006 -0.00012 -3.13176 D113 -3.13808 0.00000 -0.00002 0.00006 0.00004 -3.13803 D114 -0.00521 0.00000 -0.00004 0.00010 0.00007 -0.00514 D115 0.00608 0.00000 0.00002 0.00005 0.00007 0.00614 D116 3.13894 0.00001 -0.00000 0.00009 0.00009 3.13903 D117 -0.00626 0.00000 0.00001 -0.00006 -0.00004 -0.00630 D118 3.12997 0.00000 0.00007 -0.00009 -0.00002 3.12996 D119 -3.13898 -0.00000 0.00003 -0.00010 -0.00007 -3.13904 D120 -0.00275 -0.00000 0.00009 -0.00013 -0.00004 -0.00279 D121 3.11716 0.00000 0.00019 -0.00021 -0.00002 3.11714 D122 0.00096 -0.00000 -0.00001 -0.00001 -0.00002 0.00094 D123 -0.01920 0.00000 0.00013 -0.00018 -0.00005 -0.01925 D124 -3.13540 -0.00000 -0.00007 0.00002 -0.00005 -3.13545 Item Value Threshold Converged? Maximum Force 0.000104 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.014353 0.000006 NO RMS Displacement 0.002432 0.000004 NO Predicted change in Energy=-1.958050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905591 8.063252 6.675352 2 9 0 -1.751857 11.004718 3.035810 3 9 0 2.296115 9.258239 -0.100055 4 8 0 1.181987 8.322648 4.443481 5 7 0 1.089182 11.260866 5.002159 6 7 0 2.345671 11.046305 5.440311 7 7 0 2.230205 12.966007 4.248994 8 7 0 -0.469390 7.321433 6.504755 9 7 0 3.561333 4.032462 12.059703 10 6 0 2.985985 12.095434 4.963731 11 6 0 1.043513 12.403063 4.291211 12 6 0 0.041298 10.302722 5.229438 13 6 0 0.060507 9.131162 4.219202 14 6 0 -1.251546 8.299241 4.378264 15 6 0 -1.236805 7.070960 3.467791 16 6 0 -1.417019 7.872254 5.805536 17 6 0 -2.173199 7.350089 8.050743 18 6 0 -0.872816 7.022368 7.785783 19 6 0 2.813389 4.543332 11.337185 20 6 0 0.073878 6.393946 8.712128 21 6 0 -0.174129 6.353966 10.086980 22 6 0 0.717917 5.747264 10.949441 23 6 0 1.888512 5.170790 10.448124 24 6 0 2.150270 5.214000 9.076803 25 6 0 1.249437 5.820321 8.221275 26 6 0 0.168954 9.642117 2.794977 27 6 0 1.206863 9.216686 1.972940 28 6 0 1.289273 9.683759 0.674067 29 6 0 0.369778 10.570525 0.145068 30 6 0 -0.666263 11.007455 0.958020 31 6 0 -0.744521 10.538165 2.253378 32 1 0 4.037363 12.241961 5.145113 33 1 0 0.133890 12.769842 3.844830 34 1 0 1.064323 7.914940 5.314847 35 1 0 -2.088060 8.945209 4.109530 36 1 0 -2.733051 7.190634 8.955681 37 1 0 -1.063664 6.818096 10.490158 38 1 0 0.522783 5.722279 12.011739 39 1 0 3.056822 4.770071 8.691623 40 1 0 1.444151 5.849733 7.159449 41 1 0 1.945282 8.532314 2.358667 42 1 0 0.473022 10.911890 -0.873978 43 1 0 -1.408477 11.707853 0.604527 44 1 0 -0.910796 10.825931 5.183053 45 1 0 0.174091 9.900644 6.231449 46 1 0 -0.369891 6.455348 3.698180 47 1 0 -2.138786 6.477641 3.608917 48 1 0 -1.179290 7.373074 2.423579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819709 0.000000 3 F 8.625073 5.410168 0.000000 4 O 4.664422 4.216928 4.770778 0.000000 5 N 5.383542 3.464628 5.612468 2.992301 0.000000 6 N 6.164389 4.751115 5.821966 3.125083 1.347879 7 N 7.503374 4.601662 5.715428 4.764176 2.185565 8 N 2.552346 5.219664 7.417732 2.824594 4.495117 9 N 9.330574 12.580659 13.295459 9.059460 10.400494 10 C 7.341581 5.230075 5.845299 4.214141 2.072641 11 C 6.333523 3.368308 5.544560 4.085603 1.346160 12 C 3.973670 2.918940 5.880361 2.416525 1.437970 13 C 3.996354 2.862742 4.865190 1.400612 2.491352 14 C 2.840452 3.061389 5.793178 2.434519 3.826157 15 C 3.749391 3.990781 5.476791 2.892965 5.031880 16 C 1.734620 4.194739 7.112266 2.968650 4.290589 17 C 1.713680 6.219598 9.489537 5.021503 5.935586 18 C 2.539423 6.260516 8.787928 4.133271 5.437175 19 C 8.174916 11.467511 12.381776 8.029188 9.393120 20 C 3.976465 7.537447 9.528750 4.813434 6.203356 21 C 4.692734 8.592888 10.877159 6.128935 7.178373 22 C 6.063122 9.816627 11.700813 7.012524 8.118363 23 C 6.751560 10.110856 11.319782 6.818294 8.208927 24 C 6.280679 9.233233 10.029549 5.662944 7.368393 25 C 4.968387 7.923054 9.064179 4.531878 6.323601 26 C 5.196437 2.367319 3.612946 2.341965 2.887702 27 C 6.352588 3.616736 2.342115 2.627450 3.656322 28 C 7.499223 4.070778 1.339426 4.009066 4.610822 29 C 7.723929 3.611959 2.343705 4.918230 4.958372 30 C 6.809612 2.344298 3.599300 4.772070 4.415978 31 C 5.509017 1.358159 4.052447 3.662854 3.382390 32 H 8.246687 6.284505 6.280632 4.899640 3.110427 33 H 6.277125 2.706700 5.706899 4.608083 2.128145 34 H 4.199189 4.761471 5.713399 0.969201 3.360597 35 H 2.833663 2.346803 6.086016 3.345492 4.031616 36 H 2.447679 7.110193 10.562852 6.080208 6.841534 37 H 4.415411 8.577221 11.375194 6.623363 7.381808 38 H 6.760986 10.660462 12.741400 8.029633 8.951590 39 H 7.103573 9.694454 9.900300 5.846582 7.721022 40 H 4.904515 7.334353 8.064995 3.682461 5.836118 41 H 6.510358 4.498904 2.587540 2.230028 3.894349 42 H 8.747694 4.499460 2.580152 5.956691 5.918651 43 H 7.237361 2.554104 4.496782 5.736522 5.077132 44 H 3.720022 2.313007 6.375984 3.345614 2.054702 45 H 3.613517 3.891063 6.708473 2.588968 2.049085 46 H 4.228319 4.800555 5.421289 2.539805 5.188667 47 H 3.536265 4.579584 6.415337 3.889484 5.936341 48 H 4.640478 3.727129 4.690523 3.249203 5.187482 6 7 8 9 10 6 N 0.000000 7 N 2.262261 0.000000 8 N 4.788767 6.651127 0.000000 9 N 9.720503 11.940992 7.610618 0.000000 10 C 1.318257 1.356448 6.091425 10.756177 0.000000 11 C 2.203823 1.314126 5.745574 11.694265 2.078489 12 C 2.430539 3.584086 3.282578 9.917627 3.457686 13 C 3.221934 4.406191 2.963050 9.986289 4.230798 14 C 4.649115 5.823916 2.467760 10.018668 5.719311 15 C 5.703362 6.883459 3.142421 10.299298 6.731651 16 C 4.936176 6.455338 1.300119 8.868066 6.158760 17 C 6.395042 8.085902 2.300840 7.743595 7.659316 18 C 5.661446 7.580532 1.375945 6.845992 6.970676 19 C 8.790936 11.023793 6.468915 1.158637 9.883570 20 C 6.124563 8.231725 2.455171 5.380075 7.418747 21 C 7.068167 9.142319 3.722299 4.820237 8.318561 22 C 7.815366 9.964601 4.862401 3.501177 9.015105 23 C 7.733619 9.965509 5.072980 2.586756 8.901332 24 C 6.875903 9.132784 4.233122 3.504971 8.060391 25 C 6.020499 8.234182 2.855546 4.824400 7.280401 26 C 3.702382 4.172668 4.422162 11.349520 4.319481 27 C 4.082530 4.503893 5.190295 11.582854 4.516336 28 C 5.068489 4.943541 6.532259 12.912479 5.205403 29 C 5.671871 5.103110 7.190718 13.960330 5.691168 30 C 5.400387 4.801662 6.662716 13.775720 5.528863 31 C 4.468113 4.327343 5.338283 12.531104 4.867009 32 H 2.092500 2.143150 6.809629 10.744023 1.076924 33 H 3.226161 2.143913 6.092973 12.472903 3.137070 34 H 3.385711 5.292315 2.029879 8.173235 4.614390 35 H 5.083656 5.902007 3.315697 10.920438 6.033201 36 H 7.281308 8.952192 3.338908 7.695991 8.526435 37 H 7.416352 9.359408 4.060782 5.622617 8.648199 38 H 8.651696 10.753934 5.819671 3.477150 9.816256 39 H 7.104076 9.359147 4.870935 3.484617 8.219680 40 H 5.547300 7.728518 2.501233 5.638920 6.797589 41 H 3.997123 4.828265 4.948426 10.815285 4.534891 42 H 6.587498 5.792402 8.259856 14.971449 6.464874 43 H 6.157603 5.301424 7.411833 14.657138 6.201949 44 H 3.274038 3.913857 3.771371 10.650797 4.104222 45 H 2.579573 4.189771 2.672283 8.937422 3.785625 46 H 5.611256 7.032253 2.938855 9.551961 6.683868 47 H 6.658608 7.848355 3.447426 10.482654 7.723885 48 H 5.917656 6.799830 4.142780 11.246692 6.789887 11 12 13 14 15 11 C 0.000000 12 C 2.509210 0.000000 13 C 3.417137 1.547094 0.000000 14 C 4.702789 2.531774 1.561690 0.000000 15 C 5.857405 3.896310 2.547954 1.529004 0.000000 16 C 5.373605 2.892361 2.506868 1.498934 2.477821 17 C 7.072048 4.645622 4.779370 3.903516 4.685957 18 C 6.695986 4.258078 4.247188 3.658555 4.333578 19 C 10.702971 8.840793 8.904618 8.891407 9.204365 20 C 7.522910 5.235333 5.261075 4.916225 5.447872 21 C 8.465528 6.263769 6.496052 6.126529 6.742183 22 C 9.420069 7.343599 7.561685 7.319272 7.845266 23 C 9.535584 7.548749 7.604316 7.516007 7.880565 24 C 8.706861 6.719008 6.580847 6.570184 6.810403 25 C 7.669440 5.522916 5.328397 5.212359 5.508276 26 C 3.259815 2.525727 1.516988 2.515539 3.006608 27 C 3.943864 3.625300 2.523319 3.559644 3.579139 28 C 4.531969 4.763608 3.792520 4.700396 4.583960 29 C 4.582861 5.102003 4.331972 5.070244 5.086114 30 C 3.997651 4.386605 3.831968 4.401710 4.703240 31 C 3.290543 3.087050 2.547978 3.128098 3.706569 32 H 3.117409 4.442554 5.133202 6.641209 7.574266 33 H 1.077589 2.830618 3.658625 4.710654 5.873519 34 H 4.603424 2.599110 1.920229 2.527473 3.069057 35 H 4.668674 2.762463 2.159386 1.090527 2.156217 36 H 7.949159 5.591689 5.831282 4.937267 5.689464 37 H 8.605754 6.406148 6.777826 6.291609 7.029051 38 H 10.223042 8.198285 8.518087 8.249782 8.826898 39 H 9.037677 7.189599 6.928172 7.044298 7.142671 40 H 7.164736 5.051935 4.618149 4.582778 4.723056 41 H 4.419345 3.873090 2.715250 3.788509 3.673063 42 H 5.406314 6.148915 5.411251 6.114419 6.043774 43 H 4.481876 5.046389 4.675802 5.087667 5.452388 44 H 2.664967 1.087374 2.178229 2.673567 4.141040 45 H 3.283675 1.087808 2.157346 2.833942 4.199470 46 H 6.142045 4.161263 2.759834 2.154012 1.087932 47 H 6.760413 4.691492 3.500073 2.167330 1.088813 48 H 5.807727 4.236215 2.802183 2.164209 1.088559 16 17 18 19 20 16 C 0.000000 17 C 2.425988 0.000000 18 C 2.222575 1.366968 0.000000 19 C 7.718627 6.598837 5.687371 0.000000 20 C 3.585588 2.530019 1.466035 4.221447 0.000000 21 C 4.709643 3.022385 2.496084 3.710346 1.397614 22 C 5.960981 4.396596 3.763650 2.447611 2.416310 23 C 6.306985 5.195602 4.259265 1.428121 2.793330 24 C 5.522051 4.930320 3.751796 2.449255 2.415919 25 C 4.142005 3.752827 2.477605 3.712889 1.397112 26 C 3.835518 6.193719 5.732060 10.293686 6.750728 27 C 4.835396 7.200604 6.552041 10.588213 7.393793 28 C 6.077626 8.476443 7.895197 11.935200 8.769862 29 C 6.520292 8.907168 8.515514 12.944565 9.535506 30 C 5.821644 8.121201 7.908346 12.712983 9.053091 31 C 4.491900 6.768633 6.556279 11.450428 7.717498 32 H 7.020027 8.422837 7.637221 9.955338 7.914043 33 H 5.498733 7.237824 7.041167 11.445111 8.021611 34 H 2.529754 4.276182 3.264156 7.120079 3.851743 35 H 2.116121 4.252625 4.323074 9.779556 5.689185 36 H 3.481373 1.075998 2.203962 6.591113 2.927948 37 H 4.814748 2.732185 2.718786 4.574226 2.152974 38 H 6.848516 5.060393 4.636446 2.663046 3.397070 39 H 6.161841 5.866885 4.619031 2.666396 3.396372 40 H 3.756323 4.016304 2.671274 4.586390 2.141174 41 H 4.860211 7.124554 6.298825 9.863031 6.959974 42 H 7.578097 9.966923 9.588071 13.969551 10.604931 43 H 6.462383 8.661469 8.591341 13.577351 9.806538 44 H 3.060712 4.679614 4.608984 9.550599 5.750343 45 H 2.612929 3.914708 3.434595 7.857176 4.296596 46 H 2.746825 4.795548 4.157275 8.493731 5.033922 47 H 2.700190 4.526827 4.398365 9.380390 5.562881 48 H 3.426855 5.714312 5.382393 10.168643 6.486523 21 22 23 24 25 21 C 0.000000 22 C 1.381185 0.000000 23 C 2.405164 1.397832 0.000000 24 C 2.778994 2.417184 1.396749 0.000000 25 C 2.406693 2.780421 2.406068 1.382408 0.000000 26 C 8.006433 9.053537 9.028860 7.936950 6.724454 27 C 8.714354 9.636054 9.416086 8.208312 7.111878 28 C 10.091184 11.018428 10.782308 9.556465 8.478684 29 C 10.812809 11.837210 11.731012 10.565907 9.410811 30 C 10.258415 11.376030 11.430468 10.363957 9.128589 31 C 8.899337 10.035585 10.143739 9.126098 7.864459 32 H 8.765113 9.321483 9.096205 8.271127 7.646749 33 H 8.956718 10.006658 10.218992 9.409042 8.288158 34 H 5.171427 6.047104 5.878791 4.756750 3.587342 35 H 6.790257 8.055107 8.380760 7.520582 6.149005 36 H 2.920263 4.238818 5.259848 5.269589 4.275198 37 H 1.081315 2.128768 3.380936 3.860060 3.390254 38 H 2.142290 1.080360 2.148080 3.394247 3.860732 39 H 3.859376 3.394572 2.147282 1.080404 2.142637 40 H 3.382827 3.860305 3.387301 2.139861 1.079932 41 H 8.304453 9.113964 8.760273 7.495771 6.496867 42 H 11.888485 12.904518 12.773168 11.588664 10.452297 43 H 10.959227 12.127136 12.267833 11.252300 9.987111 44 H 6.677549 7.854731 8.218133 7.484997 6.241277 45 H 5.250267 6.309181 6.564381 5.828031 4.665277 46 H 6.392603 7.366512 7.232719 6.068092 4.846016 47 H 6.770560 7.910594 8.043739 7.063325 5.760726 48 H 7.795939 8.884424 8.868754 7.746803 6.474800 26 27 28 29 30 26 C 0.000000 27 C 1.390680 0.000000 28 C 2.398980 1.382758 0.000000 29 C 2.815011 2.423779 1.382630 0.000000 30 C 2.436421 2.783077 2.378428 1.387508 0.000000 31 C 1.389485 2.373363 2.713034 2.384886 1.379967 32 H 5.219858 5.217921 5.838377 6.422253 6.417152 33 H 3.299407 4.156942 4.573025 4.310554 3.475618 34 H 3.183484 3.589318 4.971535 5.853302 5.616095 35 H 2.703303 3.936399 4.873833 4.939593 4.025715 36 H 7.237795 8.269612 9.538338 9.933686 9.099578 37 H 8.289166 9.135182 10.493045 11.097584 10.419708 38 H 10.021927 10.651588 12.034269 12.819780 12.309818 39 H 8.176005 8.266526 9.568164 10.672820 10.610134 40 H 5.920889 6.188098 7.535511 8.523010 8.337486 41 H 2.139478 1.078152 2.143373 3.396547 3.861126 42 H 3.894356 3.393697 2.137993 1.079650 2.159472 43 H 3.399062 3.862444 3.373373 2.160280 1.079998 44 H 2.875793 4.168810 5.145465 5.204459 4.235995 45 H 3.446187 4.435010 5.672315 6.126261 5.453465 46 H 3.355835 3.617679 4.724482 5.486930 5.321466 47 H 4.000260 4.623004 5.535714 5.919700 5.451128 48 H 2.665381 3.048886 3.807080 4.220771 3.952187 31 32 33 34 35 31 C 0.000000 32 H 5.842215 0.000000 33 H 2.878317 4.148071 0.000000 34 H 4.418803 5.252703 5.157202 0.000000 35 H 2.790682 7.032909 4.431134 3.528706 0.000000 36 H 7.751198 9.266868 8.091212 5.310399 5.194201 37 H 9.043524 9.165604 9.000990 5.702214 6.803412 38 H 10.955566 10.099954 10.794340 7.067488 8.924611 39 H 9.443099 8.328766 9.799555 5.026219 8.055878 40 H 7.130302 7.186298 7.784048 2.794979 5.600044 41 H 3.357017 5.089456 4.842155 3.145829 4.416316 42 H 3.376749 7.120609 5.082730 6.901659 5.938209 43 H 2.127843 7.110511 3.742496 6.533609 4.514320 44 H 2.948466 5.146927 2.580892 3.520274 2.464857 45 H 4.132231 4.646155 3.732274 2.361290 3.245416 46 H 4.347090 7.416360 6.336256 2.607871 3.052986 47 H 4.502146 8.586740 6.694215 3.903324 2.518348 48 H 3.199342 7.637164 5.733193 3.699574 2.477883 36 37 38 39 40 36 H 0.000000 37 H 2.297882 0.000000 38 H 4.700640 2.456183 0.000000 39 H 6.281041 4.940398 4.283832 0.000000 40 H 4.740620 4.280244 4.940636 2.472638 0.000000 41 H 8.198018 8.838182 10.153896 7.449586 5.522217 42 H 10.988578 12.176377 13.891588 11.657559 9.544866 43 H 9.586529 11.034235 13.026179 11.553045 9.242406 44 H 5.546956 6.652179 8.644846 8.045216 5.849313 45 H 4.818409 5.400995 7.140873 6.378509 4.345586 46 H 5.810893 6.836949 8.393421 6.286255 3.954478 47 H 5.426729 6.973039 8.846578 7.466193 5.083107 48 H 6.716831 8.086475 9.876993 8.000541 5.624187 41 42 43 44 45 41 H 0.000000 42 H 4.275502 0.000000 43 H 4.940521 2.521819 0.000000 44 H 4.625474 6.213692 4.689176 0.000000 45 H 4.473017 7.183249 6.118233 1.769822 0.000000 46 H 3.386460 6.440178 6.183701 4.647518 4.310851 47 H 4.739665 6.824987 6.075758 4.784714 4.893263 48 H 3.333316 5.111480 4.706568 4.428206 4.766563 46 47 48 46 H 0.000000 47 H 1.771286 0.000000 48 H 1.766906 1.768463 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394775 0.0704411 0.0655789 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3041578493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2643559094 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.001400 0.000867 -0.001049 Rot= 1.000000 -0.000032 0.000022 -0.000032 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. SCF Done: E(RPW6B95D3) = -1797.53872171 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009745 -0.000012131 -0.000008597 2 9 -0.000009424 -0.000007670 0.000023209 3 9 0.000024530 -0.000004427 -0.000011341 4 8 0.000003567 -0.000042738 0.000096832 5 7 -0.000023041 0.000024653 0.000007475 6 7 0.000010600 -0.000011461 0.000011234 7 7 0.000002285 -0.000018081 -0.000034238 8 7 0.000002335 -0.000008479 0.000004763 9 7 -0.000010873 0.000011153 0.000005474 10 6 -0.000019117 0.000006372 0.000019449 11 6 0.000003211 0.000031722 0.000005727 12 6 0.000001191 -0.000012594 -0.000011693 13 6 -0.000009881 0.000006175 -0.000025773 14 6 -0.000019813 0.000022950 -0.000014331 15 6 -0.000014255 0.000011372 -0.000004570 16 6 0.000005703 0.000001363 0.000019869 17 6 -0.000005941 0.000009957 0.000001242 18 6 0.000001524 0.000003358 -0.000015673 19 6 0.000022631 -0.000019213 -0.000005742 20 6 0.000004408 -0.000005619 -0.000003850 21 6 -0.000007010 0.000009796 -0.000003227 22 6 0.000000408 0.000001804 0.000003263 23 6 -0.000010486 0.000006623 0.000000273 24 6 0.000009155 -0.000000255 0.000003908 25 6 -0.000011263 0.000002689 -0.000002621 26 6 -0.000007039 -0.000007962 0.000003212 27 6 0.000007623 -0.000006363 0.000012147 28 6 -0.000032175 0.000019494 0.000014658 29 6 0.000022949 -0.000001272 -0.000006742 30 6 -0.000004617 0.000002670 -0.000011411 31 6 0.000019587 -0.000003189 -0.000020415 32 1 0.000000659 0.000000479 0.000002720 33 1 0.000002447 0.000004563 0.000010282 34 1 0.000015732 0.000020041 -0.000073400 35 1 0.000010931 -0.000007412 0.000006243 36 1 -0.000001356 -0.000001551 -0.000000826 37 1 -0.000003099 -0.000009120 -0.000005441 38 1 -0.000004991 -0.000001457 -0.000005330 39 1 -0.000007946 0.000001283 -0.000000384 40 1 0.000005370 -0.000004123 0.000006251 41 1 -0.000006365 0.000006152 -0.000010838 42 1 -0.000005772 -0.000006200 0.000009304 43 1 0.000001647 -0.000003500 0.000010942 44 1 0.000002940 0.000009640 0.000005226 45 1 -0.000000670 -0.000004302 -0.000011544 46 1 -0.000000167 -0.000010697 -0.000006365 47 1 0.000013843 0.000002299 -0.000002085 48 1 0.000010277 -0.000006797 0.000012733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096832 RMS 0.000015566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076385 RMS 0.000009884 Search for a local minimum. Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.90D-07 DEPred=-1.96D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 8.64D-03 DXMaxT set to 6.00D-01 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00171 0.00224 0.00366 0.00414 0.00779 Eigenvalues --- 0.00933 0.01154 0.01226 0.01341 0.01658 Eigenvalues --- 0.01711 0.01818 0.01837 0.02018 0.02118 Eigenvalues --- 0.02150 0.02155 0.02177 0.02178 0.02181 Eigenvalues --- 0.02199 0.02213 0.02218 0.02243 0.02263 Eigenvalues --- 0.02273 0.02282 0.02328 0.02355 0.02372 Eigenvalues --- 0.02386 0.02499 0.02512 0.03166 0.03478 Eigenvalues --- 0.04480 0.04650 0.05018 0.05300 0.05469 Eigenvalues --- 0.05622 0.05735 0.05786 0.06015 0.06628 Eigenvalues --- 0.07798 0.08535 0.08650 0.09643 0.13052 Eigenvalues --- 0.15800 0.15823 0.15885 0.15993 0.15999 Eigenvalues --- 0.15999 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16014 0.16098 0.16224 0.16426 0.17160 Eigenvalues --- 0.19046 0.19446 0.21305 0.22036 0.22422 Eigenvalues --- 0.22894 0.23055 0.23361 0.23379 0.23733 Eigenvalues --- 0.23899 0.24385 0.24642 0.24948 0.24987 Eigenvalues --- 0.25004 0.25258 0.25568 0.26019 0.26389 Eigenvalues --- 0.27392 0.28390 0.29791 0.31299 0.31597 Eigenvalues --- 0.32039 0.34443 0.34891 0.35934 0.36794 Eigenvalues --- 0.38937 0.39449 0.41130 0.42035 0.42495 Eigenvalues --- 0.42980 0.43718 0.45234 0.45770 0.45905 Eigenvalues --- 0.46109 0.46569 0.47042 0.47317 0.47432 Eigenvalues --- 0.47745 0.48521 0.48894 0.49441 0.49880 Eigenvalues --- 0.50032 0.50561 0.50747 0.51779 0.52575 Eigenvalues --- 0.52943 0.54596 0.54922 0.58472 0.59560 Eigenvalues --- 0.60983 0.62009 0.62080 0.63081 0.63717 Eigenvalues --- 0.65017 0.66397 0.67818 0.69062 0.75086 Eigenvalues --- 0.78812 1.21818 1.38581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.43424382D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92126 0.41008 -0.31422 -0.10226 0.02015 RFO-DIIS coefs: 0.03733 0.03086 -0.00608 0.01378 -0.01088 Iteration 1 RMS(Cart)= 0.00051451 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00001 -0.00006 -0.00001 -0.00007 3.27789 R2 3.23839 -0.00001 -0.00000 -0.00003 -0.00003 3.23836 R3 2.56655 0.00002 -0.00002 0.00004 0.00002 2.56657 R4 2.53115 0.00003 0.00000 0.00003 0.00004 2.53119 R5 2.64677 0.00003 -0.00000 0.00004 0.00003 2.64680 R6 1.83152 -0.00008 -0.00003 -0.00005 -0.00008 1.83144 R7 2.54712 0.00001 -0.00000 0.00001 0.00001 2.54714 R8 2.54387 0.00002 0.00000 0.00002 0.00003 2.54390 R9 2.71737 0.00001 -0.00001 0.00002 0.00001 2.71738 R10 2.49114 -0.00000 0.00000 -0.00001 -0.00001 2.49114 R11 2.56331 0.00000 0.00001 -0.00000 0.00001 2.56332 R12 2.48334 -0.00001 0.00001 -0.00002 -0.00001 2.48333 R13 2.45687 -0.00000 0.00003 -0.00001 0.00002 2.45689 R14 2.60016 -0.00001 -0.00001 -0.00001 -0.00002 2.60014 R15 2.18951 -0.00001 -0.00000 -0.00001 -0.00001 2.18950 R16 2.03509 0.00000 -0.00000 -0.00001 -0.00001 2.03508 R17 2.03635 -0.00001 0.00000 -0.00002 -0.00002 2.03633 R18 2.92358 0.00002 -0.00004 0.00006 0.00002 2.92361 R19 2.05484 0.00000 0.00001 -0.00002 -0.00001 2.05483 R20 2.05566 -0.00001 0.00002 -0.00003 -0.00001 2.05565 R21 2.95117 -0.00001 0.00008 -0.00003 0.00004 2.95121 R22 2.86669 -0.00002 0.00001 -0.00005 -0.00003 2.86666 R23 2.88940 -0.00000 -0.00001 -0.00001 -0.00002 2.88938 R24 2.83258 -0.00000 -0.00001 0.00001 0.00000 2.83258 R25 2.06080 -0.00001 0.00004 -0.00006 -0.00002 2.06078 R26 2.05589 0.00000 -0.00001 0.00000 -0.00001 2.05589 R27 2.05756 -0.00001 0.00002 -0.00004 -0.00002 2.05754 R28 2.05708 -0.00001 0.00003 -0.00004 -0.00002 2.05706 R29 2.58320 0.00000 0.00002 -0.00000 0.00001 2.58321 R30 2.03334 0.00000 0.00001 -0.00001 -0.00000 2.03334 R31 2.77041 -0.00001 0.00004 -0.00004 0.00000 2.77041 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Maximum Force 0.000076 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002575 0.000006 NO RMS Displacement 0.000515 0.000004 NO Predicted change in Energy=-6.958100D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905099 8.064125 6.675603 2 9 0 -1.752091 11.004247 3.035940 3 9 0 2.296120 9.258827 -0.100196 4 8 0 1.182270 8.322923 4.443600 5 7 0 1.089052 11.261287 5.002111 6 7 0 2.345541 11.046740 5.440290 7 7 0 2.230283 12.965904 4.248064 8 7 0 -0.469238 7.321265 6.504801 9 7 0 3.560867 4.032082 12.060146 10 6 0 2.985934 12.095638 4.963319 11 6 0 1.043493 12.403206 4.290682 12 6 0 0.041291 10.302988 5.229327 13 6 0 0.060708 9.131320 4.219201 14 6 0 -1.251269 8.299252 4.378337 15 6 0 -1.236325 7.070851 3.468047 16 6 0 -1.416722 7.872467 5.805671 17 6 0 -2.172812 7.350985 8.051041 18 6 0 -0.872647 7.022519 7.785896 19 6 0 2.813055 4.542712 11.337327 20 6 0 0.073866 6.393766 8.712202 21 6 0 -0.174427 6.353342 10.086983 22 6 0 0.717497 5.746485 10.949462 23 6 0 1.888252 5.170256 10.448235 24 6 0 2.150235 5.213801 9.076968 25 6 0 1.249522 5.820279 8.221424 26 6 0 0.169012 9.642158 2.794943 27 6 0 1.206986 9.216983 1.972860 28 6 0 1.289168 9.684059 0.673975 29 6 0 0.369372 10.570510 0.144984 30 6 0 -0.666743 11.007175 0.957984 31 6 0 -0.744731 10.537938 2.253377 32 1 0 4.037331 12.242109 5.144600 33 1 0 0.133890 12.769955 3.844262 34 1 0 1.064593 7.915050 5.314839 35 1 0 -2.087845 8.945084 4.109501 36 1 0 -2.732628 7.191997 8.956081 37 1 0 -1.064155 6.817127 10.490109 38 1 0 0.522092 5.721143 12.011694 39 1 0 3.056844 4.769983 8.691820 40 1 0 1.444449 5.849917 7.159654 41 1 0 1.945601 8.532793 2.358506 42 1 0 0.472373 10.911791 -0.874106 43 1 0 -1.409208 11.707333 0.604571 44 1 0 -0.910854 10.826091 5.182931 45 1 0 0.174105 9.900960 6.231349 46 1 0 -0.369695 6.455026 3.698923 47 1 0 -2.138501 6.477752 3.608786 48 1 0 -1.178171 7.372809 2.423835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818806 0.000000 3 F 8.625048 5.410162 0.000000 4 O 4.664269 4.216809 4.771023 0.000000 5 N 5.382905 3.464678 5.612521 2.992425 0.000000 6 N 6.163701 4.751136 5.822032 3.125022 1.347886 7 N 7.502835 4.601809 5.714379 4.763805 2.185569 8 N 2.552340 5.219490 7.418042 2.824774 4.495567 9 N 9.330563 12.580736 13.296329 9.059846 10.401304 10 C 7.340932 5.230182 5.844872 4.213868 2.072633 11 C 6.332997 3.368494 5.544006 4.085504 1.346174 12 C 3.973089 2.918721 5.880335 2.416579 1.437973 13 C 3.996102 2.862552 4.865236 1.400629 2.491425 14 C 2.840400 3.061021 5.793273 2.434530 3.826205 15 C 3.749642 3.990531 5.477022 2.892921 5.031947 16 C 1.734584 4.194274 7.112416 2.968654 4.290537 17 C 1.713664 6.218888 9.489672 5.021441 5.935166 18 C 2.539401 6.260165 8.788209 4.133362 5.437359 19 C 8.174920 11.467564 12.382484 8.029504 9.393955 20 C 3.976440 7.537282 9.529184 4.813645 6.203881 21 C 4.692640 8.592855 10.877687 6.129246 7.179153 22 C 6.063047 9.816658 11.701434 7.012867 8.119241 23 C 6.751552 10.110869 11.320431 6.818604 8.209728 24 C 6.280709 9.233171 10.030148 5.663188 7.369034 25 C 4.968429 7.922907 9.064676 4.532076 6.324104 26 C 5.196140 2.367278 3.612943 2.342038 2.887844 27 C 6.352489 3.616710 2.342120 2.627643 3.656426 28 C 7.499040 4.070753 1.339446 4.009263 4.610906 29 C 7.723542 3.611974 2.343711 4.918389 4.958507 30 C 6.809034 2.344331 3.599308 4.772166 4.416146 31 C 5.508450 1.358169 4.052432 3.662881 3.382533 32 H 8.246021 6.284596 6.280101 4.899264 3.110412 33 H 6.276685 2.707033 5.706313 4.608079 2.128151 34 H 4.199090 4.761326 5.713581 0.969158 3.360907 35 H 2.833527 2.346362 6.085978 3.345499 4.031653 36 H 2.447639 7.109345 10.562966 6.080124 6.840924 37 H 4.415261 8.577288 11.375760 6.623754 7.382748 38 H 6.760849 10.660547 12.742067 8.030015 8.952591 39 H 7.103610 9.694374 9.900907 5.846775 7.721605 40 H 4.904651 7.334167 8.065447 3.682587 5.836456 41 H 6.510474 4.498881 2.587509 2.230322 3.894484 42 H 8.747263 4.499471 2.580170 5.956860 5.918814 43 H 7.236579 2.554105 4.496813 5.736561 5.077265 44 H 3.719346 2.312788 6.375926 3.345688 2.054682 45 H 3.612869 3.890773 6.708483 2.588946 2.049059 46 H 4.228250 4.800623 5.422286 2.540114 5.189064 47 H 3.536894 4.578932 6.415356 3.889613 5.936384 48 H 4.640876 3.727117 4.690255 3.248669 5.187299 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789084 6.651483 0.000000 9 N 9.721365 11.942037 7.610672 0.000000 10 C 1.318253 1.356452 6.091717 10.757158 0.000000 11 C 2.203844 1.314121 5.746025 11.695189 2.078488 12 C 2.430482 3.584088 3.283009 9.918254 3.457640 13 C 3.221855 4.405896 2.963293 9.986678 4.230584 14 C 4.649030 5.823729 2.467769 10.018762 5.719147 15 C 5.703262 6.883128 3.142134 10.299093 6.731404 16 C 4.936004 6.455221 1.300128 8.868111 6.158580 17 C 6.394540 8.085616 2.300849 7.743585 7.658878 18 C 5.661533 7.580782 1.375934 6.846018 6.970805 19 C 8.791814 11.024855 6.468934 1.158634 9.884562 20 C 6.125038 8.232355 2.455165 5.380097 7.419273 21 C 7.068945 9.143390 3.722341 4.820170 8.319482 22 C 7.816279 9.965805 4.862436 3.501078 9.016178 23 C 7.734448 9.966505 5.072994 2.586762 8.902254 24 C 6.876536 9.133445 4.233094 3.505095 8.061029 25 C 6.020952 8.234649 2.855502 4.824494 7.280831 26 C 3.702430 4.172252 4.422325 11.349961 4.319313 27 C 4.082571 4.503121 5.190565 11.583492 4.515989 28 C 5.068588 4.942704 6.532482 12.913185 5.205113 29 C 5.672063 5.102565 7.190837 13.960937 5.691112 30 C 5.400600 4.801458 6.662741 13.776160 5.528969 31 C 4.468229 4.327182 5.338303 12.531442 4.867040 32 H 2.092485 2.143147 6.809847 10.745061 1.076918 33 H 3.226171 2.143902 6.093476 12.473786 3.137060 34 H 3.385860 5.292256 2.030080 8.173615 4.614373 35 H 5.083588 5.901900 3.315742 10.920545 6.033094 36 H 7.280634 8.951755 3.338925 7.695996 8.525831 37 H 7.417299 9.360764 4.060881 5.622484 8.649353 38 H 8.652763 10.755391 5.819708 3.476985 9.817550 39 H 7.104651 9.359663 4.870866 3.484847 8.220217 40 H 5.547535 7.728658 2.501179 5.639022 6.797727 41 H 3.997158 4.827417 4.948839 10.816067 4.534447 42 H 6.587758 5.791913 8.259950 14.972109 6.464906 43 H 6.157816 5.301409 7.411737 14.657466 6.202156 44 H 3.273993 3.914015 3.771760 10.651335 4.104258 45 H 2.579481 4.189889 2.672731 8.938051 3.785617 46 H 5.611479 7.032281 2.938235 9.551440 6.683969 47 H 6.658580 7.847997 3.447442 10.482823 7.723680 48 H 5.917205 6.799124 4.142406 11.246218 6.789247 11 12 13 14 15 11 C 0.000000 12 C 2.509259 0.000000 13 C 3.417047 1.547106 0.000000 14 C 4.702771 2.531769 1.561712 0.000000 15 C 5.857330 3.896296 2.547953 1.528993 0.000000 16 C 5.373588 2.892301 2.506870 1.498935 2.477825 17 C 7.071764 4.645282 4.779247 3.903487 4.686076 18 C 6.696261 4.258263 4.247294 3.658533 4.333407 19 C 10.703920 8.841443 8.904968 8.891449 9.204050 20 C 7.523522 5.235790 5.261315 4.916224 5.447587 21 C 8.466480 6.264428 6.496408 6.126566 6.741866 22 C 9.421123 7.344312 7.562069 7.319314 7.844931 23 C 9.536489 7.549384 7.604656 7.516041 7.880245 24 C 8.707523 6.719510 6.581108 6.570189 6.810097 25 C 7.669948 5.523327 5.328607 5.212350 5.507990 26 C 3.259652 2.525715 1.516970 2.515498 3.006604 27 C 3.943481 3.625304 2.523359 3.559714 3.579279 28 C 4.531521 4.763560 3.792527 4.700405 4.584082 29 C 4.582578 5.101935 4.331950 5.070144 5.086121 30 C 3.997585 4.386520 3.831912 4.401514 4.703136 31 C 3.290529 3.086958 2.547895 3.127898 3.706451 32 H 3.117401 4.442488 5.132923 6.640976 7.573915 33 H 1.077578 2.830708 3.658633 4.710741 5.873569 34 H 4.603573 2.599366 1.920291 2.527422 3.068800 35 H 4.668695 2.762451 2.159398 1.090519 2.156224 36 H 7.948694 5.591206 5.831100 4.937224 5.689650 37 H 8.606936 6.406954 6.778280 6.291698 7.028753 38 H 10.224277 8.199084 8.518517 8.249825 8.826531 39 H 9.038234 7.190032 6.928376 7.044268 7.142345 40 H 7.165009 5.052213 4.618290 4.582780 4.722837 41 H 4.418959 3.873190 2.715372 3.788699 3.673284 42 H 5.406064 6.148850 5.411222 6.114282 6.043738 43 H 4.481896 5.046236 4.675687 5.087363 5.452188 44 H 2.665122 1.087369 2.178292 2.673606 4.141085 45 H 3.283787 1.087803 2.157300 2.833869 4.199365 46 H 6.142322 4.161473 2.760160 2.154053 1.087930 47 H 6.760256 4.691489 3.500078 2.167314 1.088804 48 H 5.807392 4.236015 2.801879 2.164190 1.088550 16 17 18 19 20 16 C 0.000000 17 C 2.425964 0.000000 18 C 2.222548 1.366975 0.000000 19 C 7.718646 6.598859 5.687398 0.000000 20 C 3.585573 2.530013 1.466036 4.221473 0.000000 21 C 4.709636 3.022234 2.496059 3.710362 1.397608 22 C 5.960979 4.396493 3.763638 2.447625 2.416312 23 C 6.306995 5.195610 4.259282 1.428130 2.793346 24 C 5.522053 4.930397 3.751818 2.449268 2.415922 25 C 4.142003 3.752927 2.477633 3.712905 1.397110 26 C 3.835472 6.193560 5.732118 10.294059 6.750931 27 C 4.835495 7.200644 6.552247 10.588745 7.394136 28 C 6.077665 8.476417 7.895357 11.935776 8.770181 29 C 6.520195 8.906951 8.515538 12.945056 9.535709 30 C 5.821420 8.120802 7.908240 12.713340 9.053173 31 C 4.491670 6.768233 6.556165 11.450708 7.717557 32 H 7.019792 8.422373 7.637306 9.956377 7.914541 33 H 5.498810 7.237617 7.041492 11.446024 8.022234 34 H 2.529753 4.276185 3.264297 7.120404 3.852002 35 H 2.116107 4.252542 4.323060 9.779631 5.689208 36 H 3.481340 1.075997 2.203993 6.591179 2.927979 37 H 4.814769 2.731881 2.718754 4.574221 2.152970 38 H 6.848497 5.060204 4.636404 2.663077 3.397054 39 H 6.161822 5.866981 4.619038 2.666420 3.396357 40 H 3.756365 4.016510 2.671350 4.586373 2.141185 41 H 4.860473 7.124813 6.299208 9.863694 6.960480 42 H 7.577967 9.966674 9.588073 13.970077 10.605124 43 H 6.462020 8.660876 8.591089 13.577605 9.806487 44 H 3.060654 4.679204 4.609127 9.551175 5.750734 45 H 2.612798 3.914290 3.434782 7.857855 4.297102 46 H 2.746596 4.795300 4.156724 8.493059 5.033236 47 H 2.700463 4.527398 4.398569 9.380439 5.562956 48 H 3.426862 5.714476 5.382170 10.168072 6.486115 21 22 23 24 25 21 C 0.000000 22 C 1.381185 0.000000 23 C 2.405169 1.397833 0.000000 24 C 2.778981 2.417173 1.396747 0.000000 25 C 2.406678 2.780412 2.406074 1.382409 0.000000 26 C 8.006755 9.053910 9.029207 7.937218 6.724653 27 C 8.714800 9.636563 9.416586 8.208748 7.112240 28 C 10.091606 11.018935 10.782832 9.556931 8.479054 29 C 10.813120 11.837616 11.731441 10.566274 9.411070 30 C 10.258614 11.376318 11.430768 10.364190 9.128719 31 C 8.899521 10.035837 10.143978 9.126262 7.864536 32 H 8.766050 9.322599 9.097153 8.271745 7.647132 33 H 8.957653 10.007677 10.219866 9.409693 8.288678 34 H 5.171795 6.047489 5.879121 4.756993 3.587548 35 H 6.790331 8.055188 8.380825 7.520607 6.149011 36 H 2.920047 4.238683 5.259895 5.269746 4.275377 37 H 1.081307 2.128747 3.380924 3.860042 3.390242 38 H 2.142271 1.080353 2.148086 3.394239 3.860716 39 H 3.859355 3.394562 2.147282 1.080395 2.142616 40 H 3.382817 3.860285 3.387279 2.139830 1.079921 41 H 8.305052 9.114619 8.760916 7.496354 6.497389 42 H 11.888788 12.904930 12.773618 11.589055 10.452565 43 H 10.959290 12.127298 12.268020 11.252427 9.987127 44 H 6.678139 7.855368 8.218691 7.485425 6.241620 45 H 5.250998 6.309955 6.565057 5.828559 4.665713 46 H 6.391853 7.365754 7.232023 6.067459 4.845388 47 H 6.770532 7.910562 8.043776 7.063416 5.760851 48 H 7.795554 8.883964 8.868212 7.746211 6.474263 26 27 28 29 30 26 C 0.000000 27 C 1.390678 0.000000 28 C 2.398960 1.382756 0.000000 29 C 2.815006 2.423791 1.382625 0.000000 30 C 2.436426 2.783095 2.378420 1.387508 0.000000 31 C 1.389475 2.373354 2.712999 2.384871 1.379967 32 H 5.219628 5.217487 5.838023 6.422174 6.417251 33 H 3.299305 4.156596 4.572542 4.310181 3.475486 34 H 3.183527 3.589447 4.971664 5.853392 5.616132 35 H 2.703217 3.936378 4.873719 4.939364 4.025395 36 H 7.237571 8.269613 9.538265 9.933387 9.099067 37 H 8.289577 9.135695 10.493517 11.097949 10.419972 38 H 10.022352 10.652144 12.034824 12.820237 12.310157 39 H 8.176235 8.266934 9.568628 10.673191 10.610366 40 H 5.921025 6.188405 7.535834 8.523226 8.337574 41 H 2.139495 1.078143 2.143353 3.396538 3.861135 42 H 3.894343 3.393706 2.137998 1.079642 2.159452 43 H 3.399037 3.862451 3.373379 2.160308 1.079990 44 H 2.875812 4.168817 5.145388 5.204345 4.235865 45 H 3.446142 4.435020 5.672285 6.126195 5.453358 46 H 3.356367 3.618511 4.725335 5.487614 5.321939 47 H 4.000053 4.622978 5.535560 5.919292 5.450550 48 H 2.665065 3.048496 3.806790 4.220586 3.952075 31 32 33 34 35 31 C 0.000000 32 H 5.842216 0.000000 33 H 2.878331 4.148054 0.000000 34 H 4.418794 5.252580 5.157413 0.000000 35 H 2.790400 7.032751 4.431263 3.528693 0.000000 36 H 7.750696 9.266249 8.090812 5.310399 5.194074 37 H 9.043794 9.166791 9.002152 5.702667 6.803550 38 H 10.955870 10.101331 10.795527 7.067913 8.924698 39 H 9.443242 8.329273 9.800103 5.026381 8.055864 40 H 7.130330 7.186348 7.784363 2.795068 5.600054 41 H 3.357015 5.088878 4.841829 3.146059 4.416408 42 H 3.376723 7.120638 5.082355 6.901755 5.937928 43 H 2.127810 7.110740 3.742447 6.533584 4.513878 44 H 2.948374 5.146952 2.581110 3.520504 2.464903 45 H 4.132101 4.646129 3.732417 2.361524 3.245359 46 H 4.347462 7.416346 6.336643 2.607688 3.053032 47 H 4.501648 8.586468 6.694103 3.903364 2.518136 48 H 3.199214 7.636368 5.733089 3.698908 2.478110 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.700360 2.456132 0.000000 39 H 6.281239 4.940372 4.283834 0.000000 40 H 4.740918 4.280248 4.940609 2.472570 0.000000 41 H 8.198266 8.838841 10.154595 7.450132 5.522681 42 H 10.988242 12.176722 13.892053 11.657968 9.545093 43 H 9.585793 11.034356 13.026390 11.553183 9.242391 44 H 5.546365 6.652926 8.645568 8.045581 5.849547 45 H 4.817857 5.401883 7.141733 6.378951 4.345857 46 H 5.810704 6.836197 8.392617 6.285662 3.953977 47 H 5.427402 6.972947 8.846472 7.466278 5.083343 48 H 6.717088 8.086195 9.876535 7.999855 5.623640 41 42 43 44 45 41 H 0.000000 42 H 4.275490 0.000000 43 H 4.940520 2.521848 0.000000 44 H 4.625574 6.213562 4.688957 0.000000 45 H 4.473142 7.183191 6.118047 1.769798 0.000000 46 H 3.387393 6.440841 6.184038 4.647724 4.310842 47 H 4.739861 6.824491 6.075005 4.784673 4.893294 48 H 3.332834 5.111272 4.706506 4.428231 4.766274 46 47 48 46 H 0.000000 47 H 1.771247 0.000000 48 H 1.766864 1.768465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395111 0.0704353 0.0655757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3081503630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2683479663 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000731 0.000139 0.000011 Rot= 1.000000 -0.000001 -0.000009 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. SCF Done: E(RPW6B95D3) = -1797.53872178 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003185 0.000006970 -0.000000792 2 9 -0.000008943 0.000000669 0.000006341 3 9 0.000011289 -0.000001043 -0.000003543 4 8 0.000003601 -0.000011558 0.000042363 5 7 -0.000018528 0.000006771 -0.000002328 6 7 0.000004729 0.000007958 0.000016660 7 7 -0.000005958 0.000004737 0.000008554 8 7 -0.000002002 0.000001655 -0.000003069 9 7 -0.000003951 -0.000003086 0.000001381 10 6 -0.000006472 -0.000012272 -0.000013152 11 6 0.000011008 0.000005555 -0.000004789 12 6 0.000003848 -0.000004619 0.000007070 13 6 -0.000017521 -0.000004095 -0.000013831 14 6 -0.000005486 0.000021172 -0.000006276 15 6 -0.000009701 0.000007003 -0.000002873 16 6 0.000009297 -0.000016356 0.000003100 17 6 -0.000010068 -0.000008053 -0.000005994 18 6 0.000005382 0.000009546 -0.000001160 19 6 0.000006894 0.000006372 0.000003534 20 6 0.000003595 -0.000003402 -0.000006143 21 6 -0.000000194 0.000000555 0.000003038 22 6 -0.000002712 -0.000000170 -0.000000332 23 6 -0.000003023 -0.000003390 -0.000006722 24 6 0.000000530 -0.000000345 0.000005777 25 6 -0.000008993 0.000003601 0.000001715 26 6 0.000006548 -0.000010622 0.000006215 27 6 0.000002096 -0.000003631 0.000011291 28 6 -0.000014541 0.000011627 0.000002538 29 6 0.000013682 -0.000001474 -0.000005375 30 6 -0.000003934 -0.000000018 0.000002192 31 6 0.000013066 0.000001285 -0.000015376 32 1 0.000004978 0.000003026 0.000003944 33 1 -0.000003046 0.000002344 0.000001520 34 1 0.000003189 0.000010902 -0.000038463 35 1 0.000009672 -0.000008438 0.000004519 36 1 -0.000000389 -0.000004036 -0.000001502 37 1 -0.000002644 -0.000001977 -0.000001800 38 1 -0.000002757 -0.000000940 0.000000429 39 1 -0.000001125 0.000000206 -0.000000900 40 1 0.000003605 -0.000000270 -0.000000947 41 1 -0.000001214 0.000002961 -0.000003150 42 1 -0.000000416 -0.000002768 0.000005225 43 1 -0.000000467 0.000000114 0.000003216 44 1 -0.000002438 0.000002771 0.000000737 45 1 0.000000027 -0.000004658 -0.000004783 46 1 0.000003827 -0.000006462 -0.000002456 47 1 0.000007456 0.000000581 -0.000001434 48 1 0.000005020 -0.000004698 0.000005832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042363 RMS 0.000008187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039604 RMS 0.000004216 Search for a local minimum. Step number 20 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.35D-08 DEPred=-6.96D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.40D-03 DXMaxT set to 6.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00170 0.00267 0.00346 0.00419 0.00786 Eigenvalues --- 0.00914 0.01088 0.01226 0.01321 0.01658 Eigenvalues --- 0.01694 0.01818 0.01868 0.01989 0.02116 Eigenvalues --- 0.02150 0.02155 0.02177 0.02179 0.02182 Eigenvalues --- 0.02199 0.02213 0.02218 0.02247 0.02261 Eigenvalues --- 0.02272 0.02324 0.02350 0.02353 0.02379 Eigenvalues --- 0.02492 0.02512 0.02731 0.03214 0.03565 Eigenvalues --- 0.04603 0.04677 0.05029 0.05287 0.05481 Eigenvalues --- 0.05612 0.05737 0.05788 0.06369 0.07013 Eigenvalues --- 0.07811 0.08545 0.09068 0.09699 0.12916 Eigenvalues --- 0.15653 0.15837 0.15929 0.15961 0.15993 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16018 0.16038 0.16113 0.16633 0.17139 Eigenvalues --- 0.19065 0.19504 0.21287 0.22035 0.22416 Eigenvalues --- 0.22913 0.23126 0.23320 0.23377 0.23743 Eigenvalues --- 0.23894 0.24436 0.24570 0.24934 0.24989 Eigenvalues --- 0.25006 0.25241 0.25531 0.25936 0.26400 Eigenvalues --- 0.27396 0.28779 0.29809 0.30351 0.31527 Eigenvalues --- 0.32479 0.34486 0.34848 0.35948 0.36723 Eigenvalues --- 0.38552 0.39403 0.39972 0.42011 0.42524 Eigenvalues --- 0.42949 0.43869 0.45202 0.45774 0.45958 Eigenvalues --- 0.46167 0.46593 0.47040 0.47314 0.47349 Eigenvalues --- 0.47788 0.48513 0.49129 0.49498 0.49798 Eigenvalues --- 0.49985 0.50486 0.50797 0.51730 0.52253 Eigenvalues --- 0.52776 0.54457 0.54901 0.58482 0.59562 Eigenvalues --- 0.61018 0.62007 0.62216 0.63108 0.63713 Eigenvalues --- 0.65014 0.66383 0.67821 0.69229 0.75096 Eigenvalues --- 0.78812 1.19151 1.38611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.66860746D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13263 -0.07827 0.02325 -0.09499 -0.00707 RFO-DIIS coefs: -0.00237 0.02682 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016125 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00003 0.00000 -0.00003 3.27786 R2 3.23836 -0.00000 -0.00001 -0.00000 -0.00001 3.23834 R3 2.56657 0.00001 0.00000 0.00002 0.00002 2.56659 R4 2.53119 0.00001 0.00001 0.00001 0.00003 2.53121 R5 2.64680 0.00001 0.00000 0.00001 0.00002 2.64682 R6 1.83144 -0.00004 -0.00004 -0.00001 -0.00005 1.83139 R7 2.54714 0.00001 0.00000 0.00002 0.00002 2.54715 R8 2.54390 0.00001 0.00001 0.00001 0.00002 2.54392 R9 2.71738 0.00000 -0.00000 0.00001 0.00001 2.71738 R10 2.49114 -0.00000 0.00000 -0.00001 -0.00001 2.49113 R11 2.56332 0.00000 0.00000 -0.00000 0.00000 2.56332 R12 2.48333 -0.00000 0.00000 -0.00001 -0.00000 2.48333 R13 2.45689 -0.00001 0.00001 -0.00001 -0.00000 2.45688 R14 2.60014 -0.00000 -0.00001 -0.00000 -0.00001 2.60013 R15 2.18950 0.00000 -0.00001 0.00000 -0.00000 2.18950 R16 2.03508 0.00001 -0.00001 0.00001 0.00000 2.03508 R17 2.03633 0.00000 -0.00001 0.00000 -0.00001 2.03632 R18 2.92361 0.00001 -0.00001 0.00003 0.00002 2.92362 R19 2.05483 0.00000 -0.00001 0.00000 -0.00000 2.05482 R20 2.05565 -0.00000 -0.00001 -0.00000 -0.00001 2.05564 R21 2.95121 -0.00001 0.00003 -0.00005 -0.00002 2.95119 R22 2.86666 -0.00001 -0.00001 -0.00002 -0.00003 2.86663 R23 2.88938 -0.00000 -0.00001 0.00000 -0.00000 2.88937 R24 2.83258 -0.00000 0.00001 -0.00001 -0.00001 2.83257 R25 2.06078 -0.00001 0.00000 -0.00002 -0.00002 2.06076 R26 2.05589 0.00000 -0.00001 0.00002 0.00000 2.05589 R27 2.05754 -0.00001 -0.00001 -0.00001 -0.00001 2.05753 R28 2.05706 -0.00001 -0.00001 -0.00001 -0.00002 2.05704 R29 2.58321 0.00000 0.00001 0.00000 0.00001 2.58322 R30 2.03334 0.00000 -0.00001 0.00000 -0.00000 2.03334 R31 2.77041 -0.00000 0.00001 -0.00001 0.00000 2.77041 R32 2.69878 0.00000 0.00001 0.00001 0.00001 2.69879 R33 2.64110 0.00000 -0.00001 0.00001 0.00000 2.64110 R34 2.64016 -0.00001 0.00000 -0.00001 -0.00001 2.64015 R35 2.61006 -0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 -0.00001 0.00000 -0.00001 2.04337 R37 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R38 2.04157 0.00000 -0.00001 0.00000 -0.00001 2.04156 R39 2.63947 -0.00000 0.00000 -0.00001 -0.00000 2.63946 R40 2.61237 0.00000 -0.00000 0.00001 0.00000 2.61238 R41 2.04165 -0.00000 -0.00001 0.00000 -0.00001 2.04164 R42 2.04076 0.00000 -0.00001 0.00001 -0.00001 2.04075 R43 2.62800 -0.00001 0.00001 -0.00001 -0.00001 2.62799 R44 2.62573 0.00000 -0.00001 0.00001 -0.00000 2.62572 R45 2.61303 0.00000 -0.00000 0.00001 0.00001 2.61304 R46 2.03739 -0.00000 -0.00001 -0.00000 -0.00001 2.03738 R47 2.61278 -0.00001 -0.00000 -0.00001 -0.00001 2.61277 R48 2.62201 0.00000 -0.00000 0.00001 0.00001 2.62202 R49 2.04023 -0.00001 -0.00001 -0.00001 -0.00001 2.04021 R50 2.60776 -0.00001 0.00000 -0.00001 -0.00001 2.60775 R51 2.04088 -0.00000 -0.00001 0.00000 -0.00001 2.04087 A1 1.56068 -0.00000 0.00001 -0.00001 -0.00000 1.56068 A2 1.86471 0.00000 0.00000 0.00004 0.00004 1.86475 A3 1.91598 -0.00000 -0.00000 -0.00001 -0.00001 1.91597 A4 2.11974 -0.00001 -0.00003 -0.00002 -0.00005 2.11969 A5 2.24484 0.00001 0.00001 0.00004 0.00005 2.24489 A6 1.78092 0.00000 0.00000 0.00000 0.00001 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00001 1.78369 A8 1.95958 -0.00000 -0.00001 -0.00001 -0.00002 1.95956 A9 2.01601 0.00000 -0.00000 0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 0.00000 -0.00000 2.11951 A11 2.14764 -0.00000 0.00000 -0.00000 0.00000 2.14764 A12 1.92815 0.00000 -0.00000 0.00000 0.00000 1.92815 A13 2.13674 0.00000 -0.00001 0.00001 -0.00000 2.13674 A14 2.21825 -0.00000 0.00001 -0.00001 0.00000 2.21825 A15 1.97402 0.00000 0.00002 0.00000 0.00003 1.97405 A16 1.88671 -0.00000 -0.00001 -0.00001 -0.00002 1.88669 A17 1.87851 0.00000 0.00000 0.00001 0.00001 1.87852 A18 1.92566 0.00000 0.00002 0.00001 0.00003 1.92569 A19 1.89653 -0.00001 -0.00002 -0.00003 -0.00006 1.89647 A20 1.90076 0.00000 -0.00002 0.00002 0.00000 1.90076 A21 1.92043 -0.00000 0.00002 -0.00003 -0.00001 1.92042 A22 1.92716 0.00000 -0.00001 0.00001 0.00000 1.92716 A23 1.86253 -0.00000 0.00004 -0.00001 0.00003 1.86256 A24 1.90331 -0.00000 -0.00003 -0.00001 -0.00004 1.90327 A25 1.93786 0.00001 -0.00001 0.00003 0.00002 1.93788 A26 1.91247 0.00000 -0.00001 0.00001 0.00000 1.91247 A27 1.93818 0.00001 -0.00001 0.00003 0.00002 1.93820 A28 1.91927 -0.00000 -0.00002 -0.00001 -0.00003 1.91924 A29 1.87949 -0.00000 -0.00000 0.00001 0.00001 1.87950 A30 1.91691 -0.00000 0.00001 -0.00003 -0.00002 1.91689 A31 1.91402 -0.00000 0.00001 0.00001 0.00002 1.91404 A32 1.89514 0.00000 0.00000 -0.00001 -0.00000 1.89514 A33 1.91369 0.00001 0.00003 0.00002 0.00004 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 0.00000 1.93112 A35 1.92705 0.00000 -0.00001 0.00003 0.00001 1.92706 A36 1.90104 -0.00000 -0.00001 -0.00003 -0.00004 1.90100 A37 1.89445 -0.00000 -0.00002 -0.00002 -0.00004 1.89442 A38 1.89586 -0.00000 0.00001 0.00001 0.00001 1.89587 A39 1.98502 0.00001 0.00000 0.00002 0.00002 1.98504 A40 2.14221 -0.00001 0.00000 -0.00003 -0.00003 2.14218 A41 2.15595 0.00000 -0.00001 0.00002 0.00001 2.15596 A42 1.92917 -0.00000 -0.00001 0.00000 -0.00001 1.92916 A43 2.11095 0.00000 -0.00002 0.00002 0.00000 2.11096 A44 2.24272 -0.00000 0.00003 -0.00002 0.00001 2.24272 A45 1.99027 0.00000 0.00000 0.00000 0.00001 1.99028 A46 2.08532 -0.00000 -0.00000 0.00000 0.00000 2.08532 A47 2.20753 -0.00000 -0.00000 -0.00001 -0.00001 2.20752 A48 2.11675 -0.00000 -0.00000 -0.00001 -0.00001 2.11673 A49 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A50 2.07506 -0.00000 -0.00001 0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00000 0.00000 2.10858 A52 2.09497 -0.00000 0.00001 -0.00001 -0.00000 2.09497 A53 2.07945 0.00000 -0.00001 0.00001 -0.00000 2.07945 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 -0.00001 0.00000 -0.00001 2.10305 A56 2.08792 0.00000 0.00001 0.00000 0.00001 2.08793 A57 2.09471 -0.00000 0.00001 -0.00001 -0.00001 2.09470 A58 2.09837 0.00000 0.00000 0.00001 0.00001 2.09838 A59 2.09010 -0.00000 -0.00001 0.00000 -0.00001 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00001 2.09331 A61 2.08814 0.00000 0.00000 0.00001 0.00001 2.08815 A62 2.10174 -0.00000 -0.00000 -0.00001 -0.00002 2.10172 A63 2.10710 0.00000 0.00000 -0.00000 0.00000 2.10710 A64 2.07830 0.00000 0.00001 0.00002 0.00002 2.07833 A65 2.09776 -0.00000 -0.00001 -0.00001 -0.00002 2.09774 A66 2.10058 0.00000 0.00003 0.00001 0.00004 2.10062 A67 2.13659 -0.00000 -0.00003 -0.00000 -0.00004 2.13656 A68 2.04601 -0.00000 0.00000 -0.00001 -0.00000 2.04601 A69 2.09021 -0.00000 -0.00000 -0.00001 -0.00001 2.09019 A70 2.08737 0.00000 0.00001 0.00002 0.00003 2.08740 A71 2.10556 -0.00000 -0.00001 -0.00000 -0.00001 2.10555 A72 2.07187 -0.00000 0.00000 -0.00002 -0.00001 2.07185 A73 2.07433 -0.00000 0.00000 -0.00001 -0.00001 2.07432 A74 2.13699 0.00000 -0.00000 0.00002 0.00002 2.13701 A75 2.06504 -0.00000 0.00000 -0.00001 -0.00001 2.06503 A76 2.09479 0.00000 0.00001 0.00001 0.00001 2.09480 A77 2.12332 0.00000 -0.00001 0.00000 -0.00001 2.12332 A78 2.07741 -0.00000 -0.00000 -0.00001 -0.00001 2.07740 A79 2.12428 0.00001 0.00002 0.00002 0.00004 2.12432 A80 2.08148 -0.00000 -0.00002 -0.00001 -0.00003 2.08145 A81 2.07662 -0.00000 -0.00002 -0.00001 -0.00003 2.07659 A82 2.05561 -0.00000 0.00002 -0.00001 0.00001 2.05563 A83 2.15068 0.00000 -0.00000 0.00002 0.00002 2.15070 A84 3.14432 0.00001 -0.00014 0.00014 0.00001 3.14433 A85 3.14252 -0.00000 0.00022 -0.00025 -0.00003 3.14249 D1 -0.00056 -0.00000 0.00009 -0.00023 -0.00014 -0.00070 D2 3.13550 -0.00000 0.00010 -0.00014 -0.00004 3.13546 D3 0.00616 0.00001 -0.00008 0.00025 0.00018 0.00634 D4 -3.10949 0.00000 -0.00002 0.00009 0.00008 -3.10942 D5 1.14797 0.00000 -0.00011 0.00034 0.00023 1.14820 D6 -0.95391 0.00001 -0.00008 0.00037 0.00029 -0.95362 D7 -3.03117 0.00001 -0.00009 0.00035 0.00026 -3.03091 D8 0.00649 -0.00001 0.00005 -0.00020 -0.00016 0.00633 D9 3.07671 -0.00001 -0.00028 -0.00011 -0.00039 3.07632 D10 -0.00873 0.00000 -0.00006 0.00011 0.00005 -0.00868 D11 -3.14117 0.00000 0.00002 0.00008 0.00010 -3.14108 D12 -3.07238 0.00000 0.00030 0.00001 0.00030 -3.07208 D13 0.07836 0.00000 0.00038 -0.00002 0.00036 0.07872 D14 -1.41115 0.00000 0.00011 -0.00007 0.00004 -1.41111 D15 2.73452 -0.00000 0.00007 -0.00008 -0.00001 2.73452 D16 0.68397 -0.00000 0.00010 -0.00010 -0.00001 0.68397 D17 1.64445 0.00000 -0.00028 0.00004 -0.00024 1.64421 D18 -0.49307 -0.00000 -0.00032 0.00004 -0.00029 -0.49336 D19 -2.54361 -0.00000 -0.00030 0.00001 -0.00029 -2.54390 D20 -0.00244 0.00001 -0.00002 0.00025 0.00023 -0.00221 D21 3.13090 0.00000 -0.00004 0.00003 -0.00001 3.13089 D22 -0.00255 -0.00001 -0.00002 -0.00019 -0.00021 -0.00275 D23 -3.13574 0.00000 0.00001 0.00003 0.00004 -3.13570 D24 0.00662 0.00000 0.00005 0.00004 0.00009 0.00670 D25 3.13853 0.00000 -0.00004 0.00007 0.00003 3.13856 D26 -0.00524 0.00000 -0.00008 0.00014 0.00006 -0.00518 D27 -3.14125 0.00000 -0.00009 0.00005 -0.00004 -3.14129 D28 0.01026 0.00000 0.00002 0.00006 0.00008 0.01034 D29 3.14080 0.00000 0.00004 -0.00004 -0.00000 3.14080 D30 1.20646 -0.00000 0.00008 0.00012 0.00019 1.20666 D31 -2.96051 -0.00000 0.00007 0.00010 0.00016 -2.96035 D32 -0.85155 0.00000 0.00003 0.00012 0.00015 -0.85140 D33 -2.96107 0.00000 0.00010 0.00011 0.00022 -2.96085 D34 -0.84486 -0.00000 0.00009 0.00010 0.00018 -0.84468 D35 1.26410 0.00000 0.00005 0.00012 0.00017 1.26427 D36 -0.87833 -0.00000 0.00008 0.00013 0.00021 -0.87813 D37 1.23788 -0.00000 0.00006 0.00011 0.00017 1.23805 D38 -2.93634 0.00000 0.00003 0.00014 0.00016 -2.93618 D39 -0.96024 0.00000 0.00005 -0.00009 -0.00004 -0.96029 D40 1.16510 -0.00000 0.00005 -0.00012 -0.00008 1.16503 D41 -3.05602 -0.00000 0.00004 -0.00013 -0.00009 -3.05611 D42 -3.07234 0.00000 0.00005 -0.00005 -0.00001 -3.07235 D43 -0.94700 0.00000 0.00005 -0.00009 -0.00004 -0.94704 D44 1.11506 0.00000 0.00004 -0.00009 -0.00005 1.11501 D45 1.08642 -0.00000 0.00008 -0.00009 -0.00000 1.08641 D46 -3.07142 -0.00000 0.00008 -0.00012 -0.00004 -3.07146 D47 -1.00937 -0.00000 0.00008 -0.00012 -0.00005 -1.00941 D48 0.06408 -0.00000 0.00004 -0.00012 -0.00008 0.06400 D49 -3.07968 -0.00000 0.00002 -0.00010 -0.00008 -3.07977 D50 2.15692 -0.00000 0.00008 -0.00015 -0.00007 2.15685 D51 -0.98685 -0.00000 0.00006 -0.00012 -0.00007 -0.98691 D52 -2.02271 -0.00000 0.00003 -0.00014 -0.00010 -2.02282 D53 1.11671 -0.00000 0.00001 -0.00011 -0.00010 1.11660 D54 1.01097 -0.00000 0.00024 0.00003 0.00027 1.01124 D55 3.10820 -0.00000 0.00025 0.00001 0.00025 3.10845 D56 -1.07555 -0.00000 0.00025 0.00003 0.00028 -1.07527 D57 -1.11574 0.00000 0.00026 0.00005 0.00030 -1.11544 D58 0.98149 0.00000 0.00026 0.00002 0.00029 0.98177 D59 3.08092 0.00000 0.00027 0.00005 0.00031 3.08123 D60 3.08611 0.00000 0.00024 0.00007 0.00030 3.08642 D61 -1.09984 0.00000 0.00024 0.00004 0.00029 -1.09956 D62 0.99959 0.00000 0.00025 0.00007 0.00031 0.99990 D63 2.30283 -0.00000 -0.00011 -0.00002 -0.00012 2.30271 D64 -0.84484 0.00000 -0.00010 0.00009 -0.00001 -0.84485 D65 -1.84239 0.00000 -0.00012 -0.00001 -0.00013 -1.84252 D66 1.29312 0.00000 -0.00011 0.00009 -0.00002 1.29310 D67 0.25047 -0.00000 -0.00010 -0.00002 -0.00012 0.25035 D68 -2.89720 0.00000 -0.00009 0.00008 -0.00001 -2.89721 D69 -0.01049 -0.00001 0.00005 -0.00023 -0.00018 -0.01067 D70 -3.14012 -0.00000 0.00003 -0.00013 -0.00009 -3.14021 D71 3.10269 -0.00000 -0.00001 -0.00006 -0.00007 3.10262 D72 -0.02694 0.00000 -0.00003 0.00005 0.00001 -0.02693 D73 2.88020 0.00000 -0.00002 0.00008 0.00006 2.88026 D74 -0.26202 0.00000 0.00002 0.00006 0.00008 -0.26194 D75 -0.27394 -0.00000 0.00001 -0.00003 -0.00003 -0.27397 D76 2.86702 -0.00000 0.00004 -0.00005 -0.00001 2.86701 D77 3.13003 0.00000 0.00006 -0.00001 0.00005 3.13008 D78 -0.03219 0.00000 0.00007 0.00002 0.00008 -0.03211 D79 -0.01094 0.00000 0.00003 0.00001 0.00003 -0.01091 D80 3.11002 0.00000 0.00003 0.00003 0.00007 3.11009 D81 -3.13318 -0.00000 -0.00005 0.00001 -0.00005 -3.13323 D82 0.00073 0.00000 -0.00006 0.00003 -0.00003 0.00070 D83 0.00780 -0.00000 -0.00002 -0.00001 -0.00003 0.00777 D84 -3.14147 0.00000 -0.00003 0.00001 -0.00001 -3.14149 D85 0.00616 0.00000 -0.00001 -0.00000 -0.00001 0.00615 D86 3.13794 -0.00000 0.00000 0.00000 0.00001 3.13794 D87 -3.11499 -0.00000 -0.00001 -0.00002 -0.00004 -3.11503 D88 0.01679 -0.00000 -0.00001 -0.00002 -0.00003 0.01677 D89 3.14090 -0.00000 -0.00004 -0.00001 -0.00005 3.14085 D90 0.00189 -0.00000 -0.00002 -0.00001 -0.00003 0.00186 D91 0.00903 -0.00000 -0.00004 -0.00002 -0.00006 0.00897 D92 -3.12998 -0.00000 -0.00003 -0.00001 -0.00004 -3.13002 D93 3.13919 0.00000 0.00004 0.00001 0.00005 3.13924 D94 -0.00002 0.00000 0.00005 0.00002 0.00007 0.00005 D95 -0.00499 0.00000 0.00002 0.00001 0.00003 -0.00496 D96 3.13899 0.00000 0.00003 0.00001 0.00004 3.13903 D97 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D98 -3.13375 -0.00000 0.00000 -0.00002 -0.00002 -3.13377 D99 3.13927 -0.00000 -0.00001 -0.00001 -0.00002 3.13926 D100 0.00544 -0.00000 -0.00000 -0.00003 -0.00003 0.00541 D101 3.13457 -0.00000 -0.00002 0.00002 0.00000 3.13458 D102 -0.01708 0.00000 0.00000 0.00003 0.00003 -0.01705 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00495 D104 3.12657 0.00000 0.00003 0.00000 0.00003 3.12660 D105 0.03259 -0.00000 -0.00001 -0.00002 -0.00004 0.03255 D106 -3.13467 0.00000 0.00005 -0.00000 0.00004 -3.13463 D107 -3.11111 -0.00000 -0.00004 0.00000 -0.00004 -3.11114 D108 0.00481 0.00000 0.00002 0.00002 0.00005 0.00486 D109 -3.13944 -0.00000 -0.00002 -0.00001 -0.00003 -3.13947 D110 -0.00044 -0.00000 -0.00002 -0.00001 -0.00004 -0.00048 D111 0.01232 -0.00000 -0.00005 -0.00001 -0.00006 0.01226 D112 -3.13186 -0.00000 -0.00005 -0.00002 -0.00007 -3.13193 D113 -3.13799 0.00000 0.00002 -0.00000 0.00002 -3.13798 D114 -0.00501 0.00000 0.00005 0.00004 0.00008 -0.00493 D115 0.00619 0.00000 0.00002 0.00000 0.00003 0.00622 D116 3.13917 0.00000 0.00005 0.00004 0.00009 3.13926 D117 -0.00629 0.00000 0.00000 0.00002 0.00002 -0.00627 D118 3.12993 0.00000 0.00001 -0.00000 0.00001 3.12994 D119 -3.13912 -0.00000 -0.00003 -0.00002 -0.00005 -3.13917 D120 -0.00290 -0.00000 -0.00002 -0.00004 -0.00006 -0.00296 D121 3.11708 0.00000 0.00003 -0.00001 0.00002 3.11710 D122 0.00087 -0.00000 -0.00002 -0.00003 -0.00006 0.00081 D123 -0.01927 0.00000 0.00003 0.00001 0.00004 -0.01924 D124 -3.13549 -0.00000 -0.00003 -0.00001 -0.00005 -3.13553 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001161 0.000006 NO RMS Displacement 0.000161 0.000004 NO Predicted change in Energy=-1.779517D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904981 8.064370 6.675664 2 9 0 -1.752116 11.004055 3.036005 3 9 0 2.296326 9.259083 -0.100080 4 8 0 1.182290 8.322887 4.443712 5 7 0 1.088949 11.261400 5.002152 6 7 0 2.345492 11.046894 5.440226 7 7 0 2.230150 12.965868 4.247707 8 7 0 -0.469207 7.321233 6.504782 9 7 0 3.560848 4.032104 12.060212 10 6 0 2.985894 12.095609 4.962875 11 6 0 1.043342 12.403231 4.290571 12 6 0 0.041309 10.302971 5.229405 13 6 0 0.060756 9.131320 4.219248 14 6 0 -1.251247 8.299305 4.378355 15 6 0 -1.236362 7.070906 3.468065 16 6 0 -1.416678 7.872496 5.805682 17 6 0 -2.172780 7.351018 8.051029 18 6 0 -0.872613 7.022539 7.785884 19 6 0 2.813031 4.542714 11.337387 20 6 0 0.073866 6.393723 8.712184 21 6 0 -0.174458 6.353285 10.086959 22 6 0 0.717447 5.746429 10.949458 23 6 0 1.888218 5.170206 10.448256 24 6 0 2.150210 5.213732 9.076993 25 6 0 1.249516 5.820215 8.221429 26 6 0 0.169107 9.642159 2.795008 27 6 0 1.207128 9.217077 1.972944 28 6 0 1.289294 9.684203 0.674073 29 6 0 0.369433 10.570565 0.145063 30 6 0 -0.666742 11.007127 0.958047 31 6 0 -0.744682 10.537885 2.253436 32 1 0 4.037323 12.242063 5.143985 33 1 0 0.133683 12.769982 3.844274 34 1 0 1.064482 7.914828 5.314816 35 1 0 -2.087796 8.945170 4.109561 36 1 0 -2.732611 7.192012 8.956056 37 1 0 -1.064213 6.817033 10.490060 38 1 0 0.522005 5.721079 12.011679 39 1 0 3.056803 4.769890 8.691845 40 1 0 1.444485 5.849839 7.159670 41 1 0 1.945778 8.532915 2.358555 42 1 0 0.472381 10.911814 -0.874035 43 1 0 -1.409289 11.707205 0.604662 44 1 0 -0.910885 10.825991 5.183139 45 1 0 0.174259 9.900882 6.231380 46 1 0 -0.369923 6.454867 3.699095 47 1 0 -2.138679 6.477992 3.608616 48 1 0 -1.177906 7.372839 2.423872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818502 0.000000 3 F 8.625059 5.410161 0.000000 4 O 4.664143 4.216757 4.771120 0.000000 5 N 5.382669 3.464623 5.612469 2.992562 0.000000 6 N 6.163540 4.751053 5.821828 3.125107 1.347895 7 N 7.502615 4.601670 5.713833 4.763791 2.185575 8 N 2.552342 5.219334 7.418062 2.824670 4.495627 9 N 9.330567 12.580620 13.296354 9.059770 10.401405 10 C 7.340773 5.230015 5.844219 4.213781 2.072643 11 C 6.332744 3.368414 5.543775 4.085580 1.346182 12 C 3.972862 2.918715 5.880324 2.416585 1.437977 13 C 3.995993 2.862465 4.865253 1.400638 2.491458 14 C 2.840362 3.060791 5.793344 2.434529 3.826179 15 C 3.749660 3.990280 5.477195 2.892961 5.031971 16 C 1.734570 4.194078 7.112457 2.968577 4.290512 17 C 1.713657 6.218689 9.489689 5.021331 5.935117 18 C 2.539394 6.259980 8.788215 4.133236 5.437355 19 C 8.174924 11.467451 12.382519 8.029432 9.394062 20 C 3.976432 7.537133 9.529197 4.813535 6.203950 21 C 4.692601 8.592707 10.877693 6.129138 7.179209 22 C 6.063015 9.816522 11.701448 7.012770 8.119320 23 C 6.751548 10.110751 11.320462 6.818524 8.209843 24 C 6.280723 9.233067 10.030199 5.663127 7.369185 25 C 4.968448 7.922791 9.064720 4.532001 6.324241 26 C 5.196049 2.367264 3.612941 2.342060 2.887825 27 C 6.352460 3.616699 2.342124 2.627716 3.656409 28 C 7.498993 4.070738 1.339460 4.009341 4.610852 29 C 7.723441 3.611984 2.343714 4.918453 4.958455 30 C 6.808867 2.344346 3.599314 4.772204 4.416095 31 C 5.508290 1.358180 4.052419 3.662888 3.382472 32 H 8.245893 6.284413 6.279288 4.899136 3.110422 33 H 6.276387 2.707035 5.706257 4.608206 2.128153 34 H 4.198918 4.761253 5.713630 0.969130 3.361235 35 H 2.833458 2.346105 6.086061 3.345498 4.031544 36 H 2.447633 7.109152 10.562982 6.080014 6.840877 37 H 4.415190 8.577138 11.375759 6.623647 7.382793 38 H 6.760792 10.660403 12.742072 8.029913 8.952656 39 H 7.103623 9.694278 9.900966 5.846727 7.721786 40 H 4.904719 7.334085 8.065516 3.682545 5.836632 41 H 6.510517 4.498876 2.587487 2.230450 3.894534 42 H 8.747140 4.499479 2.580175 5.956925 5.918779 43 H 7.236326 2.554092 4.496837 5.736567 5.077190 44 H 3.718952 2.312911 6.376034 3.345694 2.054671 45 H 3.612740 3.890801 6.708387 2.588813 2.049065 46 H 4.228118 4.800548 5.422753 2.540339 5.189318 47 H 3.537032 4.578489 6.415463 3.889712 5.936372 48 H 4.640985 3.726950 4.690260 3.248519 5.187203 6 7 8 9 10 6 N 0.000000 7 N 2.262270 0.000000 8 N 4.789192 6.651528 0.000000 9 N 9.721552 11.942283 7.610685 0.000000 10 C 1.318250 1.356453 6.091788 10.757457 0.000000 11 C 2.203850 1.314119 5.746063 11.695338 2.078493 12 C 2.430458 3.584100 3.282983 9.918208 3.457625 13 C 3.221837 4.405773 2.963265 9.986660 4.230417 14 C 4.649015 5.823572 2.467772 10.018792 5.718999 15 C 5.703295 6.882958 3.142107 10.299152 6.731236 16 C 4.936019 6.455159 1.300127 8.868118 6.158543 17 C 6.394574 8.085640 2.300854 7.743593 7.658966 18 C 5.661602 7.580830 1.375927 6.846033 6.970904 19 C 8.792011 11.025100 6.468951 1.158633 9.884863 20 C 6.125192 8.232508 2.455163 5.380110 7.419483 21 C 7.069104 9.143591 3.722337 4.820179 8.319757 22 C 7.816463 9.966044 4.862438 3.501088 9.016491 23 C 7.734657 9.966748 5.073003 2.586768 8.902556 24 C 6.876771 9.133674 4.233105 3.505102 8.061301 25 C 6.021165 8.234832 2.855511 4.824505 7.281055 26 C 3.702311 4.171962 4.422280 11.349918 4.318953 27 C 4.082419 4.502727 5.190557 11.583477 4.515489 28 C 5.068402 4.942206 6.532467 12.913185 5.204532 29 C 5.671901 5.102101 7.190793 13.960924 5.690602 30 C 5.400470 4.801096 6.662665 13.776122 5.528580 31 C 4.468098 4.326875 5.338228 12.531386 4.866699 32 H 2.092482 2.143148 6.809931 10.745448 1.076918 33 H 3.226174 2.143898 6.093493 12.473878 3.137061 34 H 3.386230 5.292496 2.029920 8.173601 4.614610 35 H 5.083499 5.901674 3.315733 10.920543 6.032889 36 H 7.280680 8.951813 3.338928 7.696002 8.525964 37 H 7.417455 9.360981 4.060873 5.622491 8.649654 38 H 8.652942 10.755649 5.819701 3.477005 9.817893 39 H 7.104911 9.359902 4.870867 3.484865 8.220487 40 H 5.547763 7.728820 2.501219 5.639013 6.797904 41 H 3.997069 4.827094 4.948891 10.816095 4.533996 42 H 6.587616 5.791471 8.259891 14.972101 6.464413 43 H 6.157684 5.301087 7.411608 14.657390 6.201815 44 H 3.273971 3.914103 3.771625 10.651171 4.104307 45 H 2.579442 4.189962 2.672712 8.937943 3.785660 46 H 5.611749 7.032389 2.938082 9.551388 6.684058 47 H 6.658637 7.847779 3.447603 10.483151 7.723528 48 H 5.917044 6.798764 4.142311 11.246127 6.788839 11 12 13 14 15 11 C 0.000000 12 C 2.509297 0.000000 13 C 3.417011 1.547114 0.000000 14 C 4.702664 2.531731 1.561702 0.000000 15 C 5.857239 3.896281 2.547959 1.528991 0.000000 16 C 5.373530 2.892236 2.506835 1.498932 2.477804 17 C 7.071728 4.645189 4.779195 3.903461 4.686032 18 C 6.696264 4.258177 4.247238 3.658517 4.333383 19 C 10.704071 8.841405 8.904955 8.891482 9.204106 20 C 7.523611 5.235745 5.261281 4.916222 5.447573 21 C 8.466581 6.264376 6.496371 6.126551 6.741837 22 C 9.421252 7.344266 7.562040 7.319311 7.844925 23 C 9.536643 7.549355 7.604642 7.516063 7.880274 24 C 8.707692 6.719505 6.581109 6.570226 6.810142 25 C 7.670088 5.523321 5.328604 5.212382 5.508020 26 C 3.259526 2.525726 1.516956 2.515482 3.006608 27 C 3.943323 3.625305 2.523372 3.559764 3.579397 28 C 4.531298 4.763548 3.792525 4.700425 4.584174 29 C 4.582363 5.101941 4.331939 5.070107 5.086112 30 C 3.997401 4.386533 3.831884 4.401415 4.703030 31 C 3.290359 3.086965 2.547856 3.127799 3.706347 32 H 3.117405 4.442466 5.132733 6.640821 7.573726 33 H 1.077574 2.830771 3.658660 4.710650 5.873502 34 H 4.603834 2.599501 1.920310 2.527327 3.068644 35 H 4.668509 2.762384 2.159389 1.090507 2.156228 36 H 7.948671 5.591120 5.831052 4.937194 5.689593 37 H 8.607036 6.406905 6.778242 6.291665 7.028691 38 H 10.224405 8.199027 8.518479 8.249807 8.826507 39 H 9.038425 7.190040 6.928383 7.044307 7.142396 40 H 7.165165 5.052248 4.618322 4.582856 4.722911 41 H 4.418871 3.873226 2.715432 3.788817 3.673485 42 H 5.405874 6.148861 5.411204 6.114221 6.043692 43 H 4.481715 5.046222 4.675623 5.087192 5.451995 44 H 2.665214 1.087366 2.178322 2.673512 4.141024 45 H 3.283869 1.087798 2.157263 2.833869 4.199348 46 H 6.142491 4.161594 2.760334 2.154084 1.087932 47 H 6.760087 4.691457 3.500076 2.167306 1.088796 48 H 5.807181 4.235939 2.801770 2.164192 1.088541 16 17 18 19 20 16 C 0.000000 17 C 2.425946 0.000000 18 C 2.222528 1.366981 0.000000 19 C 7.718655 6.598866 5.687414 0.000000 20 C 3.585560 2.530012 1.466036 4.221487 0.000000 21 C 4.709611 3.022213 2.496050 3.710368 1.397608 22 C 5.960962 4.396477 3.763635 2.447630 2.416316 23 C 6.306996 5.195608 4.259290 1.428138 2.793352 24 C 5.522064 4.930400 3.751827 2.449281 2.415920 25 C 4.142014 3.752933 2.477643 3.712921 1.397106 26 C 3.835437 6.193506 5.732053 10.294023 6.750879 27 C 4.835508 7.200630 6.552220 10.588739 7.394117 28 C 6.077662 8.476390 7.895325 11.935784 8.770162 29 C 6.520152 8.906887 8.515475 12.945048 9.535666 30 C 5.821330 8.120694 7.908140 12.713306 9.053101 31 C 4.491584 6.768136 6.556066 11.450657 7.717481 32 H 7.019764 8.422506 7.637443 9.956761 7.914803 33 H 5.498738 7.237523 7.041451 11.446117 8.022269 34 H 2.529604 4.276051 3.264153 7.120388 3.851906 35 H 2.116095 4.252495 4.323023 9.779631 5.689183 36 H 3.481320 1.075996 2.204000 6.591181 2.927978 37 H 4.814730 2.731837 2.718734 4.574222 2.152965 38 H 6.848466 5.060170 4.636389 2.663083 3.397050 39 H 6.161828 5.866976 4.619036 2.666444 3.396345 40 H 3.756418 4.016549 2.671387 4.586373 2.141192 41 H 4.860550 7.124862 6.299243 9.863735 6.960517 42 H 7.577903 9.966590 9.587996 13.970072 10.605072 43 H 6.461863 8.660697 8.590930 13.577530 9.806363 44 H 3.060477 4.678954 4.608904 9.551015 5.750556 45 H 2.612785 3.914272 3.434717 7.857760 4.297049 46 H 2.746466 4.795071 4.156535 8.492998 5.033065 47 H 2.700561 4.527513 4.398752 9.380759 5.563170 48 H 3.426852 5.714469 5.382108 10.167986 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381185 0.000000 23 C 2.405171 1.397835 0.000000 24 C 2.778974 2.417168 1.396745 0.000000 25 C 2.406672 2.780411 2.406078 1.382411 0.000000 26 C 8.006702 9.053863 9.029170 7.937195 6.724625 27 C 8.714776 9.636544 9.416579 8.208757 7.112246 28 C 10.091581 11.018920 10.782835 9.556953 8.479067 29 C 10.813074 11.837582 11.731427 10.566277 9.411061 30 C 10.258539 11.376257 11.430728 10.364166 9.128681 31 C 8.899444 10.035769 10.143925 9.126222 7.864488 32 H 8.766401 9.323001 9.097533 8.272073 7.647396 33 H 8.957682 10.007733 10.219960 9.409817 8.288778 34 H 5.171724 6.047443 5.879089 4.756963 3.587483 35 H 6.790288 8.055155 8.380817 7.520619 6.149021 36 H 2.920026 4.238663 5.259888 5.269740 4.275376 37 H 1.081303 2.128744 3.380922 3.860032 3.390232 38 H 2.142264 1.080349 2.148090 3.394236 3.860712 39 H 3.859343 3.394559 2.147282 1.080391 2.142605 40 H 3.382818 3.860281 3.387270 2.139815 1.079918 41 H 8.305084 9.114654 8.760958 7.496412 6.497447 42 H 11.888733 12.904892 12.773603 11.589056 10.452549 43 H 10.959162 12.127187 12.267936 11.252361 9.987044 44 H 6.677940 7.855180 8.218537 7.485310 6.241501 45 H 5.250956 6.309896 6.564983 5.828488 4.665653 46 H 6.391661 7.365597 7.231924 6.067394 4.845294 47 H 6.770720 7.910790 8.044059 7.063715 5.761127 48 H 7.795467 8.883873 8.868114 7.746104 6.474156 26 27 28 29 30 26 C 0.000000 27 C 1.390674 0.000000 28 C 2.398949 1.382759 0.000000 29 C 2.815010 2.423801 1.382619 0.000000 30 C 2.436434 2.783107 2.378413 1.387511 0.000000 31 C 1.389473 2.373346 2.712973 2.384860 1.379963 32 H 5.219223 5.216900 5.837331 6.421570 6.416805 33 H 3.299317 4.156596 4.572488 4.310125 3.475435 34 H 3.183521 3.589473 4.971693 5.853408 5.616128 35 H 2.703230 3.936444 4.873755 4.939345 4.025307 36 H 7.237520 8.269600 9.538238 9.933322 9.098959 37 H 8.289526 9.135670 10.493487 11.097897 10.419892 38 H 10.022297 10.652118 12.034800 12.820194 12.310086 39 H 8.176214 8.266947 9.568659 10.673204 10.610351 40 H 5.921026 6.188437 7.535874 8.523245 8.337567 41 H 2.139503 1.078136 2.143341 3.396531 3.861140 42 H 3.894339 3.393711 2.137993 1.079634 2.159447 43 H 3.399024 3.862457 3.373382 2.160332 1.079984 44 H 2.875936 4.168925 5.145497 5.204485 4.236015 45 H 3.446101 4.434939 5.672205 6.126159 5.453357 46 H 3.356600 3.618908 4.725714 5.487874 5.322078 47 H 3.999973 4.623033 5.535551 5.919119 5.450245 48 H 2.664958 3.048433 3.806741 4.220507 3.951959 31 32 33 34 35 31 C 0.000000 32 H 5.841838 0.000000 33 H 2.878290 4.148054 0.000000 34 H 4.418773 5.252802 5.157655 0.000000 35 H 2.790321 7.032541 4.431088 3.528612 0.000000 36 H 7.750602 9.266440 8.090717 5.310274 5.194022 37 H 9.043716 9.167177 9.002168 5.702600 6.803489 38 H 10.955794 10.101778 10.795571 7.067870 8.924646 39 H 9.443207 8.329592 9.800258 5.026360 8.055879 40 H 7.130312 7.186537 7.784500 2.795007 5.600111 41 H 3.357011 5.088317 4.841878 3.146140 4.416525 42 H 3.376706 7.120038 5.082317 6.901767 5.937880 43 H 2.127786 7.110353 3.742372 6.533546 4.513705 44 H 2.948523 5.146995 2.581237 3.520552 2.464788 45 H 4.132101 4.646162 3.732514 2.361567 3.245365 46 H 4.347575 7.416412 6.336827 2.607597 3.053060 47 H 4.501385 8.586319 6.693901 3.903314 2.518035 48 H 3.199101 7.635901 5.732972 3.698597 2.478240 36 37 38 39 40 36 H 0.000000 37 H 2.297244 0.000000 38 H 4.700320 2.456120 0.000000 39 H 6.281225 4.940358 4.283837 0.000000 40 H 4.740945 4.280249 4.940602 2.472533 0.000000 41 H 8.198315 8.838873 10.154623 7.450188 5.522762 42 H 10.988157 12.176658 13.892006 11.657981 9.545103 43 H 9.585611 11.034218 13.026268 11.553132 9.242343 44 H 5.546115 6.652719 8.645361 8.045491 5.849490 45 H 4.817855 5.401879 7.141677 6.378873 4.345819 46 H 5.810448 6.835964 8.392439 6.285630 3.953949 47 H 5.427494 6.973070 8.846674 7.466583 5.083663 48 H 6.717085 8.086114 9.876440 7.999725 5.623544 41 42 43 44 45 41 H 0.000000 42 H 4.275476 0.000000 43 H 4.940519 2.521878 0.000000 44 H 4.625689 6.213706 4.689072 0.000000 45 H 4.473073 7.183159 6.118038 1.769795 0.000000 46 H 3.387891 6.441070 6.184081 4.647769 4.310872 47 H 4.740057 6.824263 6.074572 4.784527 4.893337 48 H 3.332783 5.111162 4.706357 4.428218 4.766180 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395221 0.0704354 0.0655758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3272401237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2874371183 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000102 0.000036 0.000024 Rot= 1.000000 0.000000 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004262 -0.000005625 -0.000003661 2 9 -0.000002467 0.000005111 -0.000000095 3 9 0.000002573 0.000001212 0.000001502 4 8 0.000005419 0.000003348 0.000003417 5 7 -0.000009222 0.000005555 0.000007786 6 7 0.000008215 -0.000008501 -0.000014239 7 7 -0.000002254 -0.000003261 -0.000007429 8 7 -0.000006065 0.000000852 -0.000002176 9 7 -0.000002391 -0.000002973 0.000003628 10 6 -0.000015216 0.000006913 0.000018260 11 6 0.000009888 -0.000000738 0.000001406 12 6 0.000004236 0.000005480 0.000009401 13 6 -0.000011528 -0.000007402 -0.000004475 14 6 0.000003801 0.000010160 -0.000002404 15 6 -0.000004087 0.000003037 -0.000000959 16 6 0.000008504 -0.000003122 -0.000000495 17 6 -0.000000883 0.000002854 -0.000000642 18 6 -0.000001184 -0.000006784 0.000002130 19 6 0.000001631 0.000005927 -0.000003834 20 6 0.000000893 -0.000001614 -0.000004796 21 6 0.000001162 -0.000002853 0.000002708 22 6 -0.000003135 -0.000000359 -0.000003474 23 6 -0.000001674 -0.000002319 -0.000000953 24 6 -0.000001656 -0.000000001 0.000004619 25 6 -0.000004993 0.000002277 0.000003906 26 6 0.000008256 -0.000008705 0.000004417 27 6 -0.000000296 0.000000351 0.000007432 28 6 -0.000001718 0.000004687 -0.000002489 29 6 0.000005423 -0.000000571 -0.000001775 30 6 -0.000000701 -0.000001406 0.000006912 31 6 0.000003261 -0.000001211 -0.000009764 32 1 0.000004866 0.000002986 0.000003209 33 1 -0.000004692 0.000002870 -0.000001010 34 1 -0.000002254 0.000004838 -0.000012462 35 1 0.000005771 -0.000007629 0.000001434 36 1 0.000000622 -0.000002078 -0.000000061 37 1 -0.000003386 0.000000867 -0.000000440 38 1 -0.000001980 -0.000000773 0.000002867 39 1 0.000002584 -0.000000227 -0.000000646 40 1 0.000002026 0.000000509 -0.000003416 41 1 0.000002154 0.000000619 0.000001754 42 1 0.000002593 0.000000453 0.000001190 43 1 -0.000001270 0.000002191 -0.000001616 44 1 -0.000006876 0.000001637 -0.000001780 45 1 0.000001021 -0.000001763 -0.000001608 46 1 0.000005095 -0.000002310 -0.000000051 47 1 0.000002136 -0.000001013 -0.000001197 48 1 0.000002059 -0.000001494 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018260 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 0.000013015 RMS 0.000002779 Search for a local minimum. Step number 21 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.03D-08 DEPred=-1.78D-08 R= 5.76D-01 Trust test= 5.76D-01 RLast= 1.54D-03 DXMaxT set to 6.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00158 0.00259 0.00348 0.00429 0.00781 Eigenvalues --- 0.00901 0.01016 0.01224 0.01305 0.01654 Eigenvalues --- 0.01673 0.01817 0.01876 0.02021 0.02115 Eigenvalues --- 0.02150 0.02155 0.02177 0.02179 0.02182 Eigenvalues --- 0.02198 0.02213 0.02217 0.02251 0.02259 Eigenvalues --- 0.02271 0.02319 0.02348 0.02374 0.02388 Eigenvalues --- 0.02490 0.02514 0.02865 0.03424 0.04568 Eigenvalues --- 0.04635 0.04890 0.05079 0.05300 0.05507 Eigenvalues --- 0.05603 0.05737 0.05864 0.06719 0.07022 Eigenvalues --- 0.07816 0.08561 0.08924 0.09697 0.12813 Eigenvalues --- 0.15339 0.15849 0.15866 0.15978 0.15994 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16020 0.16049 0.16116 0.16776 0.17125 Eigenvalues --- 0.19131 0.19488 0.21362 0.22037 0.22404 Eigenvalues --- 0.22769 0.23008 0.23314 0.23380 0.23703 Eigenvalues --- 0.23894 0.24468 0.24518 0.24935 0.24988 Eigenvalues --- 0.25011 0.25210 0.25584 0.25927 0.26483 Eigenvalues --- 0.27391 0.28693 0.29552 0.29844 0.31562 Eigenvalues --- 0.32261 0.34525 0.34894 0.35903 0.37734 Eigenvalues --- 0.38385 0.39387 0.40424 0.42015 0.42539 Eigenvalues --- 0.42943 0.44046 0.45279 0.45775 0.46142 Eigenvalues --- 0.46217 0.46587 0.47076 0.47208 0.47336 Eigenvalues --- 0.47824 0.48509 0.49003 0.49467 0.49823 Eigenvalues --- 0.50406 0.50467 0.51063 0.51699 0.52271 Eigenvalues --- 0.52818 0.54391 0.54906 0.58472 0.59577 Eigenvalues --- 0.61046 0.61997 0.62141 0.63057 0.63711 Eigenvalues --- 0.65013 0.66377 0.67826 0.69096 0.75125 Eigenvalues --- 0.78812 1.16858 1.38651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.70745898D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88510 0.14277 -0.01407 -0.00345 -0.01034 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011431 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 3.27786 0.00000 -0.00000 0.00001 0.00000 3.27786 R2 3.23834 0.00000 0.00000 -0.00000 0.00000 3.23834 R3 2.56659 0.00000 -0.00000 0.00002 0.00001 2.56660 R4 2.53121 0.00000 -0.00000 0.00001 0.00001 2.53122 R5 2.64682 -0.00000 -0.00000 0.00000 -0.00000 2.64682 R6 1.83139 -0.00001 0.00000 -0.00002 -0.00002 1.83137 R7 2.54715 0.00000 -0.00000 0.00001 0.00001 2.54716 R8 2.54392 0.00000 -0.00000 0.00001 0.00000 2.54392 R9 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71739 R10 2.49113 -0.00000 0.00000 -0.00001 -0.00000 2.49113 R11 2.56332 0.00000 -0.00000 -0.00000 -0.00000 2.56332 R12 2.48333 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45688 -0.00000 0.00000 -0.00001 -0.00001 2.45688 R14 2.60013 0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03508 0.00001 -0.00000 0.00001 0.00001 2.03509 R17 2.03632 0.00000 -0.00000 0.00000 0.00000 2.03632 R18 2.92362 0.00001 -0.00000 0.00003 0.00002 2.92364 R19 2.05482 0.00001 -0.00000 0.00000 0.00000 2.05483 R20 2.05564 -0.00000 0.00000 -0.00001 -0.00000 2.05564 R21 2.95119 -0.00000 0.00001 -0.00003 -0.00002 2.95117 R22 2.86663 -0.00001 0.00000 -0.00002 -0.00002 2.86661 R23 2.88937 -0.00000 -0.00000 0.00000 -0.00000 2.88937 R24 2.83257 0.00000 0.00000 0.00001 0.00001 2.83258 R25 2.06076 -0.00001 0.00000 -0.00002 -0.00002 2.06074 R26 2.05589 0.00000 -0.00000 0.00001 0.00001 2.05590 R27 2.05753 -0.00000 0.00000 -0.00001 -0.00000 2.05752 R28 2.05704 -0.00000 0.00000 -0.00001 -0.00001 2.05704 R29 2.58322 -0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77041 -0.00000 0.00000 -0.00000 -0.00000 2.77041 R32 2.69879 -0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64110 0.00000 -0.00000 0.00001 0.00001 2.64110 R34 2.64015 -0.00000 0.00000 -0.00001 -0.00001 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64152 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00001 -0.00000 2.63946 R40 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61238 R41 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R42 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R43 2.62799 -0.00001 0.00000 -0.00001 -0.00001 2.62798 R44 2.62572 0.00001 -0.00000 0.00001 0.00001 2.62573 R45 2.61304 0.00000 -0.00000 0.00001 0.00001 2.61304 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61277 -0.00000 0.00000 -0.00001 -0.00001 2.61276 R48 2.62202 0.00000 -0.00000 0.00001 0.00001 2.62202 R49 2.04021 -0.00000 0.00000 -0.00001 -0.00001 2.04021 R50 2.60775 -0.00000 0.00000 -0.00001 -0.00001 2.60774 R51 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86475 -0.00001 -0.00000 -0.00002 -0.00002 1.86473 A3 1.91597 -0.00000 0.00000 -0.00001 -0.00001 1.91596 A4 2.11969 -0.00000 0.00000 -0.00003 -0.00002 2.11966 A5 2.24489 0.00001 -0.00001 0.00003 0.00003 2.24492 A6 1.78092 -0.00000 0.00000 0.00000 0.00000 1.78093 A7 1.78369 -0.00000 -0.00000 0.00000 0.00000 1.78369 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95956 A9 2.01601 0.00000 -0.00000 0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14764 -0.00000 0.00000 -0.00000 -0.00000 2.14764 A12 1.92815 0.00000 -0.00000 0.00001 0.00001 1.92816 A13 2.13674 0.00000 -0.00000 0.00000 0.00000 2.13674 A14 2.21825 -0.00000 0.00000 -0.00001 -0.00001 2.21825 A15 1.97405 0.00000 -0.00000 0.00001 0.00000 1.97406 A16 1.88669 0.00000 0.00000 0.00001 0.00001 1.88671 A17 1.87852 -0.00000 -0.00000 -0.00001 -0.00001 1.87851 A18 1.92569 -0.00000 -0.00000 0.00001 0.00001 1.92570 A19 1.89647 -0.00000 0.00000 -0.00004 -0.00004 1.89643 A20 1.90076 0.00000 -0.00000 0.00002 0.00002 1.90078 A21 1.92042 0.00000 0.00000 -0.00002 -0.00002 1.92040 A22 1.92716 0.00000 -0.00000 0.00002 0.00002 1.92718 A23 1.86256 -0.00001 0.00000 -0.00005 -0.00005 1.86251 A24 1.90327 -0.00000 0.00000 -0.00000 0.00000 1.90328 A25 1.93788 0.00000 -0.00000 0.00003 0.00002 1.93790 A26 1.91247 0.00000 -0.00000 0.00002 0.00002 1.91250 A27 1.93820 0.00000 -0.00000 0.00002 0.00002 1.93822 A28 1.91924 0.00001 -0.00000 0.00004 0.00003 1.91927 A29 1.87950 -0.00000 -0.00000 0.00000 -0.00000 1.87950 A30 1.91689 -0.00001 0.00001 -0.00004 -0.00003 1.91686 A31 1.91404 0.00000 -0.00000 -0.00001 -0.00001 1.91403 A32 1.89514 -0.00000 0.00000 -0.00001 -0.00001 1.89513 A33 1.91373 -0.00000 -0.00000 0.00001 0.00001 1.91374 A34 1.93112 -0.00000 -0.00000 0.00000 0.00000 1.93112 A35 1.92706 0.00000 -0.00000 0.00002 0.00001 1.92708 A36 1.90100 -0.00000 0.00000 -0.00002 -0.00001 1.90099 A37 1.89442 -0.00000 0.00000 -0.00002 -0.00001 1.89440 A38 1.89587 -0.00000 -0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00000 -0.00000 1.98503 A40 2.14218 -0.00000 0.00001 -0.00003 -0.00002 2.14216 A41 2.15596 0.00001 -0.00001 0.00003 0.00002 2.15598 A42 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A43 2.11096 0.00000 0.00000 0.00001 0.00002 2.11097 A44 2.24272 -0.00000 0.00000 -0.00001 -0.00001 2.24271 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08532 0.00000 -0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 -0.00000 0.00001 0.00000 2.09140 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 0.00000 0.00000 2.10858 A52 2.09497 -0.00000 -0.00000 -0.00001 -0.00001 2.09496 A53 2.07945 0.00000 0.00000 0.00000 0.00001 2.07946 A54 2.09217 -0.00000 -0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08793 -0.00000 -0.00000 0.00000 0.00000 2.08793 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09838 -0.00000 -0.00000 0.00001 0.00000 2.09838 A59 2.09010 0.00000 0.00000 -0.00000 0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08815 0.00000 -0.00000 0.00001 0.00000 2.08816 A62 2.10172 -0.00000 0.00000 -0.00001 -0.00001 2.10171 A63 2.10710 0.00000 -0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 -0.00000 0.00001 0.00001 2.07834 A65 2.09774 -0.00000 0.00000 -0.00001 -0.00001 2.09773 A66 2.10062 -0.00001 -0.00000 -0.00001 -0.00001 2.10060 A67 2.13656 0.00001 0.00000 0.00001 0.00001 2.13657 A68 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 A69 2.09019 0.00000 0.00000 -0.00001 -0.00000 2.09019 A70 2.08740 -0.00000 -0.00000 0.00001 0.00001 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07185 -0.00000 0.00000 -0.00001 -0.00001 2.07184 A73 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13701 0.00000 -0.00000 0.00001 0.00001 2.13702 A75 2.06503 -0.00000 0.00000 -0.00001 -0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 0.00000 0.00000 2.09480 A77 2.12332 0.00000 -0.00000 0.00000 0.00000 2.12332 A78 2.07740 -0.00000 0.00000 -0.00001 -0.00000 2.07739 A79 2.12432 0.00000 -0.00000 0.00001 0.00001 2.12433 A80 2.08145 0.00000 0.00000 -0.00001 -0.00001 2.08145 A81 2.07659 0.00000 0.00000 -0.00000 -0.00000 2.07659 A82 2.05563 -0.00000 -0.00000 -0.00001 -0.00001 2.05562 A83 2.15070 0.00000 -0.00000 0.00001 0.00001 2.15071 A84 3.14433 0.00001 -0.00001 0.00008 0.00007 3.14439 A85 3.14249 0.00000 0.00002 0.00003 0.00005 3.14254 D1 -0.00070 0.00000 0.00002 0.00007 0.00009 -0.00061 D2 3.13546 0.00000 0.00002 -0.00002 0.00000 3.13546 D3 0.00634 -0.00000 -0.00002 -0.00004 -0.00007 0.00627 D4 -3.10942 -0.00000 -0.00000 -0.00002 -0.00002 -3.10944 D5 1.14820 0.00000 -0.00002 0.00017 0.00015 1.14835 D6 -0.95362 0.00000 -0.00003 0.00017 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-0.00000 0.00001 0.00001 0.00622 D116 3.13926 -0.00000 -0.00001 0.00002 0.00002 3.13928 D117 -0.00627 -0.00000 -0.00000 0.00000 0.00000 -0.00627 D118 3.12994 -0.00000 -0.00000 -0.00001 -0.00001 3.12994 D119 -3.13917 0.00000 0.00000 -0.00001 -0.00001 -3.13918 D120 -0.00296 -0.00000 0.00000 -0.00002 -0.00002 -0.00298 D121 3.11710 -0.00000 -0.00000 -0.00001 -0.00001 3.11709 D122 0.00081 0.00000 0.00000 -0.00002 -0.00001 0.00080 D123 -0.01924 -0.00000 -0.00000 -0.00000 -0.00001 -0.01924 D124 -3.13553 0.00000 0.00000 -0.00001 -0.00000 -3.13554 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000114 0.000004 NO Predicted change in Energy=-6.745791D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904996 8.064207 6.675641 2 9 0 -1.752094 11.004184 3.035904 3 9 0 2.296317 9.258908 -0.100051 4 8 0 1.182303 8.323072 4.443725 5 7 0 1.088886 11.261520 5.002173 6 7 0 2.345421 11.046941 5.440252 7 7 0 2.230193 12.965940 4.247766 8 7 0 -0.469186 7.321198 6.504786 9 7 0 3.560818 4.032058 12.060282 10 6 0 2.985859 12.095685 4.963022 11 6 0 1.043364 12.403348 4.290576 12 6 0 0.041224 10.303103 5.229384 13 6 0 0.060713 9.131422 4.219245 14 6 0 -1.251241 8.299353 4.378382 15 6 0 -1.236362 7.070963 3.468080 16 6 0 -1.416648 7.872484 5.805700 17 6 0 -2.172775 7.350894 8.051017 18 6 0 -0.872595 7.022459 7.785878 19 6 0 2.813064 4.542676 11.337396 20 6 0 0.073891 6.393653 8.712177 21 6 0 -0.174365 6.353347 10.086971 22 6 0 0.717541 5.746499 10.949474 23 6 0 1.888248 5.170154 10.448256 24 6 0 2.150177 5.213560 9.076980 25 6 0 1.249481 5.820039 8.221412 26 6 0 0.169083 9.642194 2.794993 27 6 0 1.207098 9.217042 1.972964 28 6 0 1.289284 9.684100 0.674067 29 6 0 0.369456 10.570455 0.144997 30 6 0 -0.666715 11.007094 0.957951 31 6 0 -0.744670 10.537926 2.253362 32 1 0 4.037288 12.242105 5.144184 33 1 0 0.133739 12.770144 3.844243 34 1 0 1.064451 7.914942 5.314781 35 1 0 -2.087821 8.945181 4.109628 36 1 0 -2.732602 7.191832 8.956036 37 1 0 -1.064059 6.817209 10.490076 38 1 0 0.522158 5.721257 12.011709 39 1 0 3.056720 4.769630 8.691818 40 1 0 1.444416 5.849575 7.159642 41 1 0 1.945721 8.532875 2.358610 42 1 0 0.472417 10.911631 -0.874121 43 1 0 -1.409241 11.707177 0.604533 44 1 0 -0.910970 10.826126 5.183086 45 1 0 0.174151 9.901000 6.231353 46 1 0 -0.369912 6.454922 3.699081 47 1 0 -2.138663 6.478034 3.608649 48 1 0 -1.177928 7.372892 2.423888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818748 0.000000 3 F 8.625021 5.410160 0.000000 4 O 4.664169 4.216753 4.771030 0.000000 5 N 5.382787 3.464621 5.612579 2.992503 0.000000 6 N 6.163583 4.751035 5.821892 3.124959 1.347901 7 N 7.502781 4.601706 5.714015 4.763685 2.185579 8 N 2.552338 5.219519 7.417992 2.824737 4.495729 9 N 9.330559 12.580817 13.296339 9.059915 10.401561 10 C 7.340849 5.230044 5.844440 4.213680 2.072649 11 C 6.332948 3.368448 5.543916 4.085513 1.346185 12 C 3.972975 2.918708 5.880362 2.416577 1.437979 13 C 3.996031 2.862481 4.865234 1.400638 2.491473 14 C 2.840352 3.060917 5.793296 2.434537 3.826192 15 C 3.749577 3.990361 5.477087 2.893026 5.031997 16 C 1.734571 4.194262 7.112396 2.968594 4.290562 17 C 1.713658 6.218911 9.489638 5.021378 5.935224 18 C 2.539394 6.260184 8.788150 4.133302 5.437468 19 C 8.174922 11.467629 12.382450 8.029537 9.394184 20 C 3.976430 7.537326 9.529125 4.813617 6.204069 21 C 4.692607 8.592849 10.877591 6.129159 7.179216 22 C 6.063018 9.816666 11.701348 7.012809 8.119344 23 C 6.751545 10.110932 11.320390 6.818625 8.209966 24 C 6.280716 9.233290 10.030160 5.663294 7.369411 25 C 4.968439 7.923024 9.064681 4.532174 6.324477 26 C 5.196098 2.367271 3.612937 2.342011 2.887888 27 C 6.352442 3.616701 2.342124 2.627633 3.656497 28 C 7.498995 4.070733 1.339464 4.009260 4.610956 29 C 7.723512 3.611986 2.343714 4.918386 4.958560 30 C 6.808999 2.344343 3.599316 4.772155 4.416174 31 C 5.508434 1.358186 4.052412 3.662854 3.382525 32 H 8.245939 6.284444 6.279526 4.899021 3.110433 33 H 6.276668 2.707100 5.706398 4.608179 2.128157 34 H 4.198897 4.761262 5.713505 0.969121 3.361236 35 H 2.833428 2.346293 6.086090 3.345497 4.031567 36 H 2.447643 7.109387 10.562933 6.080060 6.840992 37 H 4.415197 8.577227 11.375624 6.623604 7.382693 38 H 6.760800 10.660516 12.741953 8.029920 8.952614 39 H 7.103609 9.694519 9.900949 5.846937 7.722078 40 H 4.904716 7.334363 8.065509 3.682811 5.836971 41 H 6.510443 4.498881 2.587481 2.230366 3.894625 42 H 8.747208 4.499479 2.580172 5.956850 5.918892 43 H 7.236496 2.554078 4.496845 5.736520 5.077251 44 H 3.719147 2.312916 6.376080 3.345703 2.054683 45 H 3.612803 3.890800 6.708394 2.588791 2.049058 46 H 4.228045 4.800626 5.422594 2.540443 5.189367 47 H 3.536899 4.578592 6.415354 3.889773 5.936390 48 H 4.640915 3.726998 4.690171 3.248580 5.187238 6 7 8 9 10 6 N 0.000000 7 N 2.262268 0.000000 8 N 4.789196 6.651609 0.000000 9 N 9.721654 11.942370 7.610710 0.000000 10 C 1.318248 1.356453 6.091807 10.757498 0.000000 11 C 2.203849 1.314118 5.746198 11.695486 2.078492 12 C 2.430449 3.584111 3.283128 9.918403 3.457626 13 C 3.221794 4.405790 2.963343 9.986797 4.230431 14 C 4.648955 5.823614 2.467791 10.018847 5.719000 15 C 5.703247 6.882998 3.142095 10.299214 6.731259 16 C 4.935979 6.455222 1.300124 8.868136 6.158539 17 C 6.394603 8.085764 2.300854 7.743576 7.659000 18 C 5.661628 7.580929 1.375929 6.846034 6.970926 19 C 8.792067 11.025151 6.468961 1.158633 9.884860 20 C 6.125228 8.232591 2.455167 5.380111 7.419494 21 C 7.069027 9.143555 3.722325 4.820158 8.319635 22 C 7.816406 9.966008 4.862432 3.501060 9.016377 23 C 7.734710 9.966809 5.073011 2.586770 8.902558 24 C 6.876935 9.133844 4.233129 3.505131 8.061431 25 C 6.021332 8.235020 2.855538 4.824528 7.281199 26 C 3.702317 4.172051 4.422327 11.350025 4.319050 27 C 4.082449 4.502852 5.190526 11.583524 4.515642 28 C 5.068459 4.942378 6.532442 12.913223 5.204733 29 C 5.671966 5.102294 7.190821 13.960997 5.690805 30 C 5.400515 4.801253 6.662749 13.776244 5.528735 31 C 4.468112 4.326974 5.338337 12.531529 4.866797 32 H 2.092484 2.143151 6.809910 10.745432 1.076922 33 H 3.226175 2.143895 6.093687 12.474065 3.137060 34 H 3.386154 5.292452 2.029947 8.173764 4.614560 35 H 5.083462 5.901765 3.315733 10.920568 6.032926 36 H 7.280722 8.951953 3.338924 7.695950 8.526004 37 H 7.417271 9.360845 4.060839 5.622463 8.649421 38 H 8.652817 10.755539 5.819689 3.476954 9.817696 39 H 7.105156 9.360140 4.870895 3.484922 8.220707 40 H 5.548038 7.729108 2.501276 5.639042 6.798168 41 H 3.997100 4.827204 4.948809 10.816115 4.534145 42 H 6.587697 5.791691 8.259909 14.972158 6.464643 43 H 6.157724 5.301236 7.411714 14.657528 6.201956 44 H 3.273985 3.914145 3.771815 10.651388 4.104326 45 H 2.579425 4.189962 2.672831 8.938143 3.785633 46 H 5.611715 7.032422 2.938073 9.551471 6.684083 47 H 6.658580 7.847821 3.447563 10.483176 7.723540 48 H 5.917016 6.798824 4.142308 11.246198 6.788896 11 12 13 14 15 11 C 0.000000 12 C 2.509317 0.000000 13 C 3.417045 1.547126 0.000000 14 C 4.702733 2.531736 1.561694 0.000000 15 C 5.857302 3.896299 2.547969 1.528991 0.000000 16 C 5.373638 2.892307 2.506862 1.498937 2.477782 17 C 7.071899 4.645315 4.779250 3.903466 4.685995 18 C 6.696417 4.258328 4.247312 3.658532 4.333366 19 C 10.704189 8.841574 8.905060 8.891516 9.204141 20 C 7.523753 5.235906 5.261367 4.916242 5.447574 21 C 8.466615 6.264440 6.496397 6.126548 6.741849 22 C 9.421291 7.344350 7.562083 7.319317 7.844947 23 C 9.536768 7.549523 7.604743 7.516093 7.880300 24 C 8.707913 6.719757 6.581268 6.570280 6.810165 25 C 7.670327 5.523584 5.328768 5.212436 5.508030 26 C 3.259617 2.525748 1.516946 2.515485 3.006585 27 C 3.943435 3.625335 2.523352 3.559722 3.579319 28 C 4.531437 4.763583 3.792509 4.700398 4.584090 29 C 4.582519 5.101980 4.331932 5.070120 5.086057 30 C 3.997534 4.386561 3.831884 4.401463 4.703017 31 C 3.290456 3.086985 2.547860 3.127864 3.706364 32 H 3.117408 4.442467 5.132739 6.640805 7.573732 33 H 1.077575 2.830806 3.658724 4.710780 5.873614 34 H 4.603828 2.599538 1.920289 2.527260 3.068606 35 H 4.668617 2.762361 2.159375 1.090499 2.156214 36 H 7.948858 5.591249 5.831107 4.937200 5.689552 37 H 8.606973 6.406871 6.778202 6.291629 7.028692 38 H 10.224378 8.199058 8.518489 8.249800 8.826534 39 H 9.038704 7.190340 6.928578 7.044373 7.142417 40 H 7.165496 5.052599 4.618559 4.582945 4.722922 41 H 4.418972 3.873262 2.715415 3.788744 3.673386 42 H 5.406042 6.148902 5.411194 6.114228 6.043622 43 H 4.481834 5.046238 4.675620 5.087256 5.451997 44 H 2.665263 1.087369 2.178343 2.673558 4.141059 45 H 3.283884 1.087796 2.157243 2.833817 4.199326 46 H 6.142556 4.161653 2.760373 2.154093 1.087935 47 H 6.760153 4.691465 3.500079 2.167305 1.088794 48 H 5.807250 4.235951 2.801779 2.164198 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222530 1.366981 0.000000 19 C 7.718662 6.598861 5.687414 0.000000 20 C 3.585562 2.530010 1.466036 4.221488 0.000000 21 C 4.709600 3.022227 2.496050 3.710367 1.397611 22 C 5.960955 4.396483 3.763634 2.447629 2.416318 23 C 6.307001 5.195603 4.259289 1.428139 2.793352 24 C 5.522082 4.930386 3.751827 2.449282 2.415919 25 C 4.142034 3.752918 2.477642 3.712923 1.397102 26 C 3.835462 6.193557 5.732105 10.294093 6.750936 27 C 4.835467 7.200609 6.552196 10.588739 7.394097 28 C 6.077637 8.476384 7.895309 11.935775 8.770144 29 C 6.520182 8.906945 8.515517 12.945081 9.535701 30 C 5.821412 8.120813 7.908241 12.713395 9.053195 31 C 4.491685 6.768269 6.556188 11.450771 7.717598 32 H 7.019730 8.422501 7.637421 9.956696 7.914763 33 H 5.498917 7.237764 7.041667 11.446280 8.022468 34 H 2.529556 4.276070 3.264199 7.120514 3.851990 35 H 2.116084 4.252472 4.323014 9.779639 5.689178 36 H 3.481328 1.075995 2.203993 6.591155 2.927962 37 H 4.814697 2.731864 2.718727 4.574225 2.152965 38 H 6.848452 5.060184 4.636390 2.663082 3.397054 39 H 6.161850 5.866956 4.619034 2.666451 3.396341 40 H 3.756462 4.016538 2.671398 4.586372 2.141196 41 H 4.860460 7.124787 6.299167 9.863699 6.960447 42 H 7.577927 9.966643 9.588029 13.970087 10.605095 43 H 6.461970 8.660849 8.591058 13.577638 9.806483 44 H 3.060614 4.679147 4.609108 9.551215 5.750761 45 H 2.612795 3.914368 3.434854 7.857936 4.297210 46 H 2.746449 4.795043 4.156525 8.493049 5.033075 47 H 2.700524 4.527437 4.398701 9.380764 5.563139 48 H 3.426840 5.714437 5.382097 10.168026 6.486026 21 22 23 24 25 21 C 0.000000 22 C 1.381185 0.000000 23 C 2.405170 1.397836 0.000000 24 C 2.778973 2.417168 1.396742 0.000000 25 C 2.406671 2.780411 2.406077 1.382413 0.000000 26 C 8.006711 9.053883 9.029236 7.937310 6.724742 27 C 8.714717 9.636496 9.416573 8.208795 7.112280 28 C 10.091528 11.018873 10.782821 9.556977 8.479090 29 C 10.813075 11.837586 11.731459 10.566344 9.411131 30 C 10.258595 11.376315 11.430817 10.364292 9.128812 31 C 8.899516 10.035845 10.144039 9.126378 7.864650 32 H 8.766222 9.322822 9.097475 8.272153 7.647492 33 H 8.957782 10.007832 10.220134 9.410075 8.289056 34 H 5.171755 6.047500 5.879207 4.757143 3.587668 35 H 6.790254 8.055130 8.380821 7.520652 6.149054 36 H 2.920043 4.238664 5.259863 5.269698 4.275334 37 H 1.081303 2.128747 3.380925 3.860031 3.390229 38 H 2.142265 1.080350 2.148092 3.394236 3.860714 39 H 3.859342 3.394561 2.147283 1.080391 2.142604 40 H 3.382823 3.860284 3.387268 2.139813 1.079920 41 H 8.304979 9.114563 8.760912 7.496410 6.497436 42 H 11.888727 12.904885 12.773620 11.589103 10.452601 43 H 10.959245 12.127270 12.268047 11.252505 9.987194 44 H 6.678056 7.855310 8.218738 7.485582 6.241785 45 H 5.251009 6.309977 6.565158 5.828753 4.665931 46 H 6.391690 7.365637 7.231963 6.067424 4.845306 47 H 6.770722 7.910800 8.044053 7.063688 5.761082 48 H 7.795477 8.883894 8.868144 7.746137 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398944 1.382762 0.000000 29 C 2.815013 2.423806 1.382614 0.000000 30 C 2.436438 2.783111 2.378409 1.387515 0.000000 31 C 1.389476 2.373342 2.712961 2.384857 1.379958 32 H 5.219315 5.217050 5.837539 6.421781 6.416965 33 H 3.299431 4.156719 4.572632 4.310293 3.475594 34 H 3.183459 3.589366 4.971588 5.853326 5.616075 35 H 2.703277 3.936461 4.873799 4.939436 4.025431 36 H 7.237575 8.269583 9.538237 9.933392 9.099092 37 H 8.289480 9.135565 10.493394 11.097860 10.419905 38 H 10.022288 10.652045 12.034730 12.820176 12.310120 39 H 8.176360 8.267017 9.568708 10.673289 10.610495 40 H 5.921199 6.188520 7.535936 8.523350 8.337736 41 H 2.139501 1.078134 2.143342 3.396531 3.861143 42 H 3.894339 3.393712 2.137987 1.079631 2.159450 43 H 3.399026 3.862461 3.373383 2.160341 1.079984 44 H 2.875968 4.168961 5.145540 5.204536 4.236056 45 H 3.446096 4.434935 5.672212 6.126177 5.453372 46 H 3.356575 3.618804 4.725593 5.487785 5.322044 47 H 3.999955 4.622959 5.535472 5.919076 5.450249 48 H 2.664938 3.048372 3.806664 4.220445 3.951928 31 32 33 34 35 31 C 0.000000 32 H 5.841935 0.000000 33 H 2.878420 4.148056 0.000000 34 H 4.418738 5.252733 5.157683 0.000000 35 H 2.790450 7.032566 4.431264 3.528541 0.000000 36 H 7.750745 9.266439 8.090977 5.310296 5.194001 37 H 9.043738 9.166887 9.002180 5.702566 6.803416 38 H 10.955843 10.101510 10.795609 7.067899 8.924604 39 H 9.443384 8.329772 9.800562 5.026580 8.055929 40 H 7.130520 7.186759 7.784858 2.795287 5.600184 41 H 3.357010 5.088464 4.841987 3.146017 4.416505 42 H 3.376701 7.120285 5.082493 6.901677 5.937971 43 H 2.127778 7.110503 3.742513 6.533500 4.513844 44 H 2.948558 5.147016 2.581303 3.520600 2.464801 45 H 4.132108 4.646132 3.732548 2.361602 3.245278 46 H 4.347582 7.416416 6.336937 2.607593 3.053056 47 H 4.501416 8.586312 6.694025 3.903272 2.518010 48 H 3.199099 7.635950 5.733081 3.698559 2.478249 36 37 38 39 40 36 H 0.000000 37 H 2.297316 0.000000 38 H 4.700340 2.456127 0.000000 39 H 6.281172 4.940357 4.283839 0.000000 40 H 4.740903 4.280251 4.940605 2.472522 0.000000 41 H 8.198240 8.838724 10.154509 7.450225 5.522800 42 H 10.988223 12.176618 13.891979 11.658043 9.545184 43 H 9.585783 11.034260 13.026327 11.553291 9.242527 44 H 5.546313 6.652744 8.645441 8.045800 5.849844 45 H 4.817956 5.401819 7.141700 6.379188 4.346186 46 H 5.810415 6.835987 8.392488 6.285653 3.953950 47 H 5.427413 6.973081 8.846700 7.466543 5.083598 48 H 6.717049 8.086108 9.876462 7.999760 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275471 0.000000 43 H 4.940521 2.521894 0.000000 44 H 4.625727 6.213761 4.689101 0.000000 45 H 4.473072 7.183182 6.118048 1.769806 0.000000 46 H 3.387758 6.440959 6.184061 4.647842 4.310900 47 H 4.739954 6.824203 6.074595 4.784557 4.893300 48 H 3.332717 5.111084 4.706335 4.428235 4.766156 46 47 48 46 H 0.000000 47 H 1.771213 0.000000 48 H 1.766826 1.768457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395169 0.0704342 0.0655752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3121261018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2723235086 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000146 -0.000001 -0.000032 Rot= 1.000000 -0.000001 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003462 0.000001261 -0.000000107 2 9 0.000000589 0.000000395 -0.000001200 3 9 0.000000442 0.000002005 0.000002537 4 8 0.000000010 -0.000000999 0.000005339 5 7 -0.000001443 -0.000001666 -0.000001909 6 7 0.000001724 0.000002321 0.000004498 7 7 -0.000004596 0.000003506 0.000002800 8 7 0.000000795 0.000006593 -0.000002597 9 7 -0.000000686 -0.000001750 0.000001324 10 6 -0.000008156 -0.000003681 -0.000000144 11 6 0.000004809 -0.000001398 0.000001978 12 6 0.000002815 0.000001852 0.000003982 13 6 -0.000004556 -0.000002194 -0.000002705 14 6 0.000004694 0.000003088 -0.000000599 15 6 0.000001262 0.000000679 -0.000001167 16 6 0.000003484 -0.000006857 -0.000002050 17 6 -0.000000075 -0.000001583 -0.000002743 18 6 -0.000001893 -0.000005415 0.000000492 19 6 -0.000003068 0.000004285 -0.000000536 20 6 0.000000047 0.000000336 -0.000002234 21 6 0.000000497 -0.000002635 0.000000337 22 6 -0.000002019 -0.000000478 -0.000002833 23 6 0.000000563 -0.000001680 -0.000000578 24 6 -0.000002260 0.000000413 0.000002914 25 6 -0.000002105 0.000000649 0.000002272 26 6 0.000001788 -0.000000590 0.000001007 27 6 0.000000050 0.000001343 0.000000997 28 6 0.000002903 0.000001423 -0.000002055 29 6 0.000001695 0.000000077 0.000000582 30 6 0.000001713 -0.000001475 0.000004413 31 6 -0.000000093 -0.000000263 -0.000003117 32 1 0.000002130 0.000002382 0.000002840 33 1 -0.000004543 0.000001502 -0.000001695 34 1 0.000001440 -0.000000112 -0.000002949 35 1 0.000001726 -0.000001691 -0.000001370 36 1 -0.000000553 -0.000002239 -0.000000230 37 1 -0.000003565 0.000000213 -0.000000384 38 1 -0.000001969 -0.000000965 0.000002203 39 1 0.000002536 -0.000000003 -0.000000118 40 1 0.000000737 0.000000915 -0.000002863 41 1 0.000002825 0.000000678 0.000001673 42 1 0.000002979 0.000001759 -0.000000708 43 1 -0.000000849 0.000002108 -0.000002456 44 1 -0.000004194 0.000000752 -0.000001413 45 1 -0.000000100 -0.000000871 0.000001299 46 1 0.000004154 -0.000000540 0.000000521 47 1 0.000000428 -0.000001432 -0.000000950 48 1 0.000001352 -0.000000019 -0.000002300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008156 RMS 0.000002405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006486 RMS 0.000001225 Search for a local minimum. Step number 22 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.93D-09 DEPred=-6.75D-09 R= 8.79D-01 Trust test= 8.79D-01 RLast= 6.53D-04 DXMaxT set to 6.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00171 0.00263 0.00360 0.00432 0.00785 Eigenvalues --- 0.00877 0.01056 0.01248 0.01341 0.01637 Eigenvalues --- 0.01665 0.01818 0.01877 0.02037 0.02117 Eigenvalues --- 0.02150 0.02155 0.02177 0.02180 0.02183 Eigenvalues --- 0.02201 0.02213 0.02216 0.02254 0.02263 Eigenvalues --- 0.02277 0.02328 0.02352 0.02378 0.02479 Eigenvalues --- 0.02494 0.02528 0.02894 0.03405 0.04613 Eigenvalues --- 0.04781 0.04970 0.05214 0.05304 0.05499 Eigenvalues --- 0.05602 0.05736 0.05849 0.06865 0.07244 Eigenvalues --- 0.07824 0.08515 0.08584 0.09645 0.12873 Eigenvalues --- 0.15471 0.15822 0.15862 0.15977 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16010 Eigenvalues --- 0.16016 0.16089 0.16119 0.16785 0.17153 Eigenvalues --- 0.19164 0.19474 0.21337 0.22039 0.22419 Eigenvalues --- 0.22705 0.23002 0.23340 0.23411 0.23720 Eigenvalues --- 0.23893 0.24434 0.24548 0.24930 0.24987 Eigenvalues --- 0.25007 0.25150 0.25606 0.26057 0.26507 Eigenvalues --- 0.27776 0.28644 0.29696 0.29859 0.31606 Eigenvalues --- 0.32025 0.34583 0.34915 0.35921 0.37841 Eigenvalues --- 0.38932 0.39564 0.41205 0.42033 0.42554 Eigenvalues --- 0.42889 0.44431 0.45337 0.45773 0.46071 Eigenvalues --- 0.46233 0.46508 0.47064 0.47223 0.47361 Eigenvalues --- 0.47852 0.48517 0.48764 0.49406 0.49816 Eigenvalues --- 0.50424 0.50470 0.50891 0.51933 0.52315 Eigenvalues --- 0.52722 0.54343 0.54933 0.58468 0.59549 Eigenvalues --- 0.60991 0.61975 0.62218 0.62975 0.63715 Eigenvalues --- 0.65013 0.66364 0.67825 0.68401 0.75119 Eigenvalues --- 0.78812 1.15219 1.38639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.16813034D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88047 0.08592 0.00136 0.03225 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 0.00000 0.00000 0.00001 0.00001 3.27788 R2 3.23834 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53122 R5 2.64682 0.00000 -0.00000 0.00001 0.00000 2.64683 R6 1.83137 -0.00000 0.00001 -0.00001 -0.00000 1.83137 R7 2.54716 0.00000 -0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 -0.00000 2.54392 R9 2.71739 -0.00000 -0.00000 -0.00000 -0.00001 2.71738 R10 2.49113 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56332 0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00001 -0.00000 2.48332 R13 2.45688 -0.00000 0.00000 -0.00001 -0.00001 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03509 0.00000 -0.00000 0.00001 0.00001 2.03509 R17 2.03632 0.00000 0.00000 0.00001 0.00001 2.03633 R18 2.92364 0.00000 -0.00000 0.00001 0.00001 2.92365 R19 2.05483 0.00000 -0.00000 0.00001 0.00001 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95117 -0.00001 0.00000 -0.00002 -0.00002 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 0.00000 2.86661 R23 2.88937 -0.00000 0.00000 -0.00000 0.00000 2.88937 R24 2.83258 -0.00000 -0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00001 -0.00000 2.06074 R26 2.05590 0.00000 -0.00000 0.00001 0.00000 2.05590 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77041 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64110 0.00000 -0.00000 0.00000 0.00000 2.64110 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61238 R41 2.04164 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04075 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 -0.00000 0.00000 0.00000 2.62573 R45 2.61304 0.00000 -0.00000 0.00000 0.00000 2.61304 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62202 0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R50 2.60774 -0.00000 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.042259D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905010 8.064214 6.675665 2 9 0 -1.752073 11.004208 3.035875 3 9 0 2.296321 9.258812 -0.100030 4 8 0 1.182288 8.323070 4.443753 5 7 0 1.088886 11.261532 5.002149 6 7 0 2.345416 11.046983 5.440259 7 7 0 2.230169 12.965966 4.247741 8 7 0 -0.469176 7.321270 6.504815 9 7 0 3.560790 4.031936 12.060218 10 6 0 2.985840 12.095727 4.963011 11 6 0 1.043352 12.403353 4.290542 12 6 0 0.041228 10.303123 5.229390 13 6 0 0.060704 9.131429 4.219258 14 6 0 -1.251249 8.299383 4.378403 15 6 0 -1.236392 7.070987 3.468108 16 6 0 -1.416653 7.872511 5.805720 17 6 0 -2.172778 7.350897 8.051034 18 6 0 -0.872595 7.022476 7.785892 19 6 0 2.813061 4.542625 11.337355 20 6 0 0.073898 6.393671 8.712181 21 6 0 -0.174389 6.353281 10.086969 22 6 0 0.717517 5.746414 10.949456 23 6 0 1.888256 5.170138 10.448233 24 6 0 2.150220 5.213638 9.076968 25 6 0 1.249523 5.820135 8.221413 26 6 0 0.169084 9.642181 2.794999 27 6 0 1.207095 9.217001 1.972982 28 6 0 1.289294 9.684037 0.674076 29 6 0 0.369489 10.570403 0.144988 30 6 0 -0.666681 11.007070 0.957932 31 6 0 -0.744655 10.537916 2.253345 32 1 0 4.037267 12.242168 5.144184 33 1 0 0.133726 12.770128 3.844187 34 1 0 1.064411 7.914912 5.314791 35 1 0 -2.087822 8.945217 4.109648 36 1 0 -2.732595 7.191821 8.956057 37 1 0 -1.064108 6.817095 10.490079 38 1 0 0.522113 5.721104 12.011689 39 1 0 3.056795 4.769771 8.691801 40 1 0 1.444486 5.849747 7.159648 41 1 0 1.945711 8.532834 2.358644 42 1 0 0.472472 10.911571 -0.874130 43 1 0 -1.409189 11.707167 0.604496 44 1 0 -0.910969 10.826147 5.183087 45 1 0 0.174170 9.901030 6.231362 46 1 0 -0.369910 6.454972 3.699071 47 1 0 -2.138671 6.478036 3.608738 48 1 0 -1.178028 7.372903 2.423908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818807 0.000000 3 F 8.625018 5.410157 0.000000 4 O 4.664165 4.216764 4.771021 0.000000 5 N 5.382815 3.464607 5.612576 2.992506 0.000000 6 N 6.163612 4.751033 5.821921 3.124995 1.347902 7 N 7.502802 4.601670 5.714059 4.763713 2.185578 8 N 2.552341 5.219521 7.417952 2.824697 4.495690 9 N 9.330554 12.580853 13.296268 9.059892 10.401621 10 C 7.340871 5.230018 5.844477 4.213712 2.072642 11 C 6.332970 3.368412 5.543932 4.085522 1.346185 12 C 3.973002 2.918725 5.880369 2.416579 1.437976 13 C 3.996041 2.862491 4.865229 1.400640 2.491469 14 C 2.840359 3.060929 5.793282 2.434529 3.826176 15 C 3.749560 3.990361 5.477066 2.893027 5.031985 16 C 1.734578 4.194291 7.112376 2.968578 4.290562 17 C 1.713659 6.218963 9.489617 5.021361 5.935252 18 C 2.539397 6.260219 8.788117 4.133278 5.437484 19 C 8.174918 11.467654 12.382375 8.029504 9.394218 20 C 3.976431 7.537352 9.529074 4.813584 6.204080 21 C 4.692610 8.592913 10.877567 6.129154 7.179289 22 C 6.063019 9.816723 11.701312 7.012799 8.119416 23 C 6.751544 10.110956 11.320319 6.818589 8.209989 24 C 6.280716 9.233276 10.030058 5.663227 7.369369 25 C 4.968438 7.923004 9.064585 4.532099 6.324419 26 C 5.196114 2.367274 3.612935 2.342013 2.887879 27 C 6.352445 3.616701 2.342122 2.627630 3.656492 28 C 7.499005 4.070732 1.339462 4.009257 4.610951 29 C 7.723539 3.611985 2.343712 4.918386 4.958548 30 C 6.809037 2.344340 3.599315 4.772158 4.416158 31 C 5.508470 1.358187 4.052408 3.662859 3.382516 32 H 8.245965 6.284423 6.279577 4.899066 3.110430 33 H 6.276688 2.707043 5.706400 4.608176 2.128160 34 H 4.198877 4.761280 5.713489 0.969121 3.361281 35 H 2.833443 2.346308 6.086086 3.345491 4.031544 36 H 2.447649 7.109450 10.562914 6.080043 6.841028 37 H 4.415200 8.577318 11.375627 6.623619 7.382804 38 H 6.760805 10.660598 12.741936 8.029926 8.952722 39 H 7.103610 9.694479 9.900813 5.846847 7.721993 40 H 4.904714 7.334301 8.065375 3.682684 5.836838 41 H 6.510435 4.498882 2.587479 2.230358 3.894620 42 H 8.747241 4.499480 2.580168 5.956849 5.918876 43 H 7.236551 2.554080 4.496844 5.736529 5.077236 44 H 3.719175 2.312938 6.376094 3.345704 2.054682 45 H 3.612844 3.890830 6.708390 2.588785 2.049058 46 H 4.228061 4.800599 5.422497 2.540405 5.189328 47 H 3.536845 4.578631 6.415359 3.889751 5.936376 48 H 4.640884 3.726983 4.690205 3.248642 5.187259 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789169 6.651574 0.000000 9 N 9.721721 11.942456 7.610706 0.000000 10 C 1.318246 1.356454 6.091776 10.757585 0.000000 11 C 2.203852 1.314115 5.746157 11.695554 2.078487 12 C 2.430448 3.584108 3.283088 9.918433 3.457618 13 C 3.221816 4.405799 2.963312 9.986795 4.230443 14 C 4.648962 5.823602 2.467786 10.018837 5.718996 15 C 5.703269 6.882998 3.142109 10.299181 6.731270 16 C 4.935990 6.455223 1.300120 8.868128 6.158543 17 C 6.394628 8.085789 2.300855 7.743568 7.659023 18 C 5.661647 7.580945 1.375930 6.846027 6.970943 19 C 8.792104 11.025201 6.468956 1.158634 9.884911 20 C 6.125241 8.232605 2.455165 5.380108 7.419509 21 C 7.069100 9.143637 3.722329 4.820157 8.319716 22 C 7.816479 9.966095 4.862433 3.501060 9.016462 23 C 7.734733 9.966842 5.073007 2.586768 8.902591 24 C 6.876893 9.133806 4.233121 3.505126 8.061392 25 C 6.021274 8.234964 2.855528 4.824524 7.281142 26 C 3.702336 4.172059 4.422300 11.350013 4.319060 27 C 4.082478 4.502882 5.190490 11.583485 4.515670 28 C 5.068483 4.942407 6.532411 12.913178 5.204756 29 C 5.671976 5.102296 7.190801 13.960969 5.690804 30 C 5.400517 4.801234 6.662735 13.776239 5.528719 31 C 4.468122 4.326964 5.338323 12.531536 4.866792 32 H 2.092484 2.143151 6.809889 10.745533 1.076925 33 H 3.226182 2.143893 6.093643 12.474130 3.137058 34 H 3.386234 5.292517 2.029890 8.173750 4.614634 35 H 5.083458 5.901741 3.315726 10.920563 6.032909 36 H 7.280749 8.951984 3.338924 7.695933 8.526031 37 H 7.417378 9.360965 4.060846 5.622466 8.649539 38 H 8.652925 10.755667 5.819695 3.476953 9.817821 39 H 7.105067 9.360053 4.870886 3.484917 8.220617 40 H 5.547904 7.728977 2.501257 5.639039 6.798033 41 H 3.997132 4.827242 4.948767 10.816057 4.534182 42 H 6.587698 5.791683 8.259891 14.972122 6.464632 43 H 6.157720 5.301201 7.411712 14.657538 6.201928 44 H 3.273981 3.914134 3.771778 10.651426 4.104313 45 H 2.579411 4.189955 2.672795 8.938177 3.785617 46 H 5.611711 7.032389 2.938116 9.551455 6.684064 47 H 6.658587 7.847823 3.447538 10.483070 7.723543 48 H 5.917085 6.798862 4.142334 11.246196 6.788954 11 12 13 14 15 11 C 0.000000 12 C 2.509314 0.000000 13 C 3.417041 1.547130 0.000000 14 C 4.702711 2.531729 1.561681 0.000000 15 C 5.857283 3.896297 2.547962 1.528991 0.000000 16 C 5.373633 2.892309 2.506855 1.498937 2.477774 17 C 7.071924 4.645335 4.779251 3.903468 4.685976 18 C 6.696430 4.258336 4.247306 3.658532 4.333354 19 C 10.704228 8.841585 8.905049 8.891505 9.204115 20 C 7.523763 5.235906 5.261354 4.916237 5.447560 21 C 8.466690 6.264489 6.496415 6.126555 6.741830 22 C 9.421367 7.344394 7.562097 7.319319 7.844923 23 C 9.536793 7.549528 7.604729 7.516083 7.880278 24 C 8.707872 6.719714 6.581224 6.570260 6.810153 25 C 7.670268 5.523528 5.328715 5.212413 5.508022 26 C 3.259611 2.525757 1.516946 2.515476 3.006573 27 C 3.943442 3.625342 2.523349 3.559709 3.579304 28 C 4.531445 4.763593 3.792509 4.700390 4.584075 29 C 4.582511 5.101993 4.331936 5.070121 5.086049 30 C 3.997512 4.386574 3.831888 4.401467 4.703011 31 C 3.290440 3.087002 2.547866 3.127865 3.706353 32 H 3.117405 4.442464 5.132762 6.640812 7.573760 33 H 1.077578 2.830805 3.658708 4.710744 5.873574 34 H 4.603871 2.599566 1.920295 2.527236 3.068574 35 H 4.668585 2.762351 2.159364 1.090498 2.156211 36 H 7.948892 5.591274 5.831112 4.937205 5.689534 37 H 8.607087 6.406951 6.778241 6.291644 7.028671 38 H 10.224493 8.199130 8.518521 8.249811 8.826511 39 H 9.038618 7.190266 6.928511 7.044346 7.142410 40 H 7.165364 5.052483 4.618461 4.582906 4.722922 41 H 4.418982 3.873263 2.715411 3.788731 3.673376 42 H 5.406029 6.148913 5.411198 6.114233 6.043620 43 H 4.481804 5.046255 4.675630 5.087270 5.452000 44 H 2.665256 1.087372 2.178344 2.673545 4.141049 45 H 3.283883 1.087797 2.157249 2.833823 4.199334 46 H 6.142507 4.161631 2.760334 2.154090 1.087938 47 H 6.760142 4.691456 3.500069 2.167304 1.088795 48 H 5.807261 4.235977 2.801812 2.164203 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222530 1.366981 0.000000 19 C 7.718653 6.598855 5.687408 0.000000 20 C 3.585558 2.530009 1.466034 4.221484 0.000000 21 C 4.709605 3.022222 2.496051 3.710363 1.397612 22 C 5.960956 4.396478 3.763632 2.447627 2.416317 23 C 6.306994 5.195600 4.259285 1.428137 2.793350 24 C 5.522069 4.930388 3.751823 2.449279 2.415918 25 C 4.142018 3.752919 2.477637 3.712921 1.397101 26 C 3.835458 6.193561 5.732099 10.294073 6.750920 27 C 4.835452 7.200598 6.552174 10.588693 7.394061 28 C 6.077627 8.476379 7.895290 11.935724 8.770110 29 C 6.520185 8.906958 8.515513 12.945046 9.535683 30 C 5.821423 8.120839 7.908251 12.713382 9.053192 31 C 4.491696 6.768296 6.556201 11.450769 7.717601 32 H 7.019743 8.422528 7.637445 9.956757 7.914785 33 H 5.498904 7.237789 7.041678 11.446318 8.022477 34 H 2.529523 4.276041 3.264165 7.120490 3.851954 35 H 2.116087 4.252481 4.323017 9.779632 5.689176 36 H 3.481331 1.075996 2.203988 6.591140 2.927956 37 H 4.814708 2.731856 2.718729 4.574224 2.152967 38 H 6.848461 5.060182 4.636393 2.663077 3.397057 39 H 6.161834 5.866960 4.619032 2.666451 3.396342 40 H 3.756436 4.016543 2.671392 4.586372 2.141197 41 H 4.860438 7.124762 6.299131 9.863636 6.960398 42 H 7.577934 9.966660 9.588027 13.970047 10.605076 43 H 6.461995 8.660894 8.591084 13.577641 9.806495 44 H 3.060614 4.679172 4.609120 9.551234 5.750766 45 H 2.612811 3.914402 3.434873 7.857952 4.297218 46 H 2.746463 4.795060 4.156544 8.493042 5.033090 47 H 2.700481 4.527366 4.398634 9.380671 5.563066 48 H 3.426835 5.714416 5.382096 10.168028 6.486030 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778974 2.417168 1.396741 0.000000 25 C 2.406672 2.780411 2.406076 1.382414 0.000000 26 C 8.006726 9.053892 9.029214 7.937255 6.724682 27 C 8.714711 9.636481 9.416526 8.208716 7.112200 28 C 10.091524 11.018859 10.782772 9.556895 8.479010 29 C 10.813090 11.837589 11.731426 10.566276 9.411065 30 C 10.258627 11.376338 11.430804 10.364243 9.128762 31 C 8.899553 10.035876 10.144035 9.126339 7.864607 32 H 8.766309 9.322916 9.097516 8.272120 7.647442 33 H 8.957856 10.007908 10.220159 9.410036 8.288999 34 H 5.171750 6.047493 5.879177 4.757082 3.587591 35 H 6.790267 8.055137 8.380815 7.520634 6.149034 36 H 2.920023 4.238646 5.259853 5.269697 4.275335 37 H 1.081305 2.128749 3.380927 3.860034 3.390231 38 H 2.142267 1.080352 2.148094 3.394237 3.860716 39 H 3.859345 3.394563 2.147284 1.080393 2.142606 40 H 3.382826 3.860286 3.387269 2.139815 1.079922 41 H 8.304956 9.114530 8.760849 7.496316 6.497343 42 H 11.888740 12.904887 12.773582 11.589030 10.452532 43 H 10.959294 12.127311 12.268050 11.252470 9.987158 44 H 6.678110 7.855360 8.218751 7.485549 6.241739 45 H 5.251069 6.310030 6.565168 5.828712 4.665875 46 H 6.391699 7.365639 7.231964 6.067433 4.845323 47 H 6.770631 7.910703 8.043968 7.063627 5.761029 48 H 7.795475 8.883891 8.868148 7.746151 6.474191 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398945 1.382764 0.000000 29 C 2.815016 2.423807 1.382613 0.000000 30 C 2.436440 2.783112 2.378409 1.387517 0.000000 31 C 1.389478 2.373341 2.712959 2.384856 1.379957 32 H 5.219333 5.217091 5.837573 6.421787 6.416954 33 H 3.299409 4.156711 4.572626 4.310272 3.475557 34 H 3.183460 3.589357 4.971581 5.853325 5.616079 35 H 2.703274 3.936457 4.873800 4.939447 4.025444 36 H 7.237585 8.269574 9.538236 9.933412 9.099128 37 H 8.289520 9.135583 10.493416 11.097902 10.419966 38 H 10.022317 10.652049 12.034736 12.820202 12.310167 39 H 8.176278 8.266909 9.568594 10.673188 10.610415 40 H 5.921095 6.188397 7.535815 8.523242 8.337643 41 H 2.139500 1.078135 2.143344 3.396533 3.861144 42 H 3.894343 3.393713 2.137985 1.079631 2.159454 43 H 3.399032 3.862464 3.373382 2.160342 1.079987 44 H 2.875979 4.168971 5.145557 5.204557 4.236076 45 H 3.446102 4.434934 5.672215 6.126186 5.453386 46 H 3.356510 3.618720 4.725506 5.487712 5.321984 47 H 3.999965 4.622962 5.535488 5.919113 5.450292 48 H 2.664966 3.048417 3.806695 4.220461 3.951928 31 32 33 34 35 31 C 0.000000 32 H 5.841935 0.000000 33 H 2.878386 4.148055 0.000000 34 H 4.418747 5.252821 5.157710 0.000000 35 H 2.790457 7.032558 4.431218 3.528522 0.000000 36 H 7.750781 9.266468 8.091015 5.310267 5.194016 37 H 9.043802 9.167009 9.002294 5.702579 6.803440 38 H 10.955896 10.101644 10.795724 7.067908 8.924624 39 H 9.443317 8.329684 9.800480 5.026500 8.055902 40 H 7.130433 7.186631 7.784732 2.795150 5.600145 41 H 3.357010 5.088517 4.841982 3.146001 4.416500 42 H 3.376702 7.120278 5.082470 6.901674 5.937989 43 H 2.127782 7.110477 3.742469 6.533512 4.513868 44 H 2.948580 5.147006 2.581298 3.520619 2.464783 45 H 4.132129 4.646118 3.732555 2.361630 3.245282 46 H 4.347527 7.416414 6.336869 2.607538 3.053050 47 H 4.501444 8.586328 6.694001 3.903199 2.518030 48 H 3.199095 7.636029 5.733056 3.698582 2.478228 36 37 38 39 40 36 H 0.000000 37 H 2.297280 0.000000 38 H 4.700321 2.456133 0.000000 39 H 6.281178 4.940362 4.283842 0.000000 40 H 4.740913 4.280254 4.940609 2.472525 0.000000 41 H 8.198215 8.838723 10.154493 7.450103 5.522664 42 H 10.988247 12.176661 13.892003 11.657936 9.545076 43 H 9.585840 11.034340 13.026394 11.553224 9.242448 44 H 5.546346 6.652829 8.645519 8.045739 5.849746 45 H 4.817993 5.401913 7.141780 6.379115 4.346069 46 H 5.810433 6.835996 8.392490 6.285663 3.953976 47 H 5.427343 6.972984 8.846598 7.466496 5.083573 48 H 6.717025 8.086100 9.876460 7.999781 5.623594 41 42 43 44 45 41 H 0.000000 42 H 4.275471 0.000000 43 H 4.940525 2.521896 0.000000 44 H 4.625731 6.213782 4.689127 0.000000 45 H 4.473060 7.183189 6.118070 1.769816 0.000000 46 H 3.387677 6.440889 6.184015 4.647819 4.310898 47 H 4.739948 6.824252 6.074655 4.784548 4.893289 48 H 3.332784 5.111104 4.706330 4.428237 4.766190 46 47 48 46 H 0.000000 47 H 1.771217 0.000000 48 H 1.766831 1.768458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395161 0.0704342 0.0655753 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3129058445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2731032296 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000077 -0.000007 0.000006 Rot= 1.000000 0.000000 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001584 -0.000000893 -0.000001258 2 9 0.000000611 -0.000000634 -0.000000756 3 9 0.000001670 0.000001806 0.000001584 4 8 0.000000605 -0.000000276 0.000002916 5 7 -0.000002402 -0.000000125 0.000001365 6 7 -0.000000187 0.000002073 0.000000579 7 7 -0.000001889 0.000001661 0.000002297 8 7 -0.000001193 -0.000002261 -0.000002048 9 7 -0.000000757 0.000000307 0.000001148 10 6 -0.000001549 0.000000325 0.000002235 11 6 0.000000560 -0.000001570 0.000000616 12 6 0.000000374 0.000000729 0.000000455 13 6 -0.000000725 -0.000000808 -0.000000160 14 6 0.000001738 0.000000274 -0.000000685 15 6 0.000001696 -0.000000823 -0.000001220 16 6 0.000001242 0.000000020 -0.000000589 17 6 -0.000000331 -0.000002792 -0.000002916 18 6 -0.000000000 0.000001095 0.000000872 19 6 -0.000001994 0.000000332 0.000000400 20 6 -0.000000402 -0.000000116 -0.000000680 21 6 -0.000000611 -0.000001648 -0.000000406 22 6 -0.000001705 -0.000000357 -0.000001193 23 6 -0.000000273 -0.000000129 0.000000000 24 6 -0.000000950 0.000000412 0.000001136 25 6 -0.000000786 0.000000032 0.000000728 26 6 0.000000762 0.000000364 0.000000118 27 6 0.000000733 0.000001268 0.000000325 28 6 0.000002684 0.000001170 -0.000000215 29 6 0.000001475 0.000000382 0.000000712 30 6 0.000001701 -0.000000778 0.000001415 31 6 0.000000240 0.000000218 -0.000000526 32 1 -0.000000065 0.000002074 0.000002559 33 1 -0.000002694 0.000000718 -0.000000152 34 1 0.000000864 0.000001193 -0.000001922 35 1 0.000000644 -0.000000996 -0.000001163 36 1 -0.000001208 -0.000002326 -0.000001181 37 1 -0.000002473 -0.000000896 -0.000000732 38 1 -0.000001945 -0.000000946 0.000000683 39 1 0.000001129 0.000000366 0.000000468 40 1 0.000000390 0.000000372 -0.000000999 41 1 0.000002175 0.000000788 0.000001177 42 1 0.000002329 0.000001479 -0.000000340 43 1 0.000000082 0.000000945 -0.000001284 44 1 -0.000002656 -0.000000269 -0.000000485 45 1 -0.000000694 -0.000000415 0.000000372 46 1 0.000002536 -0.000000134 -0.000000250 47 1 0.000001106 -0.000001262 -0.000001356 48 1 0.000001725 0.000000051 -0.000001644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002916 RMS 0.000001268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002386 RMS 0.000000433 Search for a local minimum. Step number 23 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.12D-09 DEPred=-1.04D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.32D-04 DXMaxT set to 6.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00178 0.00274 0.00345 0.00435 0.00798 Eigenvalues --- 0.00884 0.01064 0.01215 0.01355 0.01654 Eigenvalues --- 0.01670 0.01819 0.01892 0.02022 0.02116 Eigenvalues --- 0.02151 0.02156 0.02178 0.02181 0.02189 Eigenvalues --- 0.02201 0.02213 0.02223 0.02254 0.02263 Eigenvalues --- 0.02277 0.02327 0.02351 0.02379 0.02484 Eigenvalues --- 0.02497 0.02754 0.03032 0.03414 0.04613 Eigenvalues --- 0.04793 0.04963 0.05289 0.05308 0.05482 Eigenvalues --- 0.05603 0.05732 0.05852 0.06879 0.07215 Eigenvalues --- 0.07813 0.08544 0.08787 0.09601 0.12909 Eigenvalues --- 0.15453 0.15690 0.15874 0.15953 0.15991 Eigenvalues --- 0.15996 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16014 0.16046 0.16110 0.16604 0.17207 Eigenvalues --- 0.19149 0.19457 0.21335 0.22036 0.22421 Eigenvalues --- 0.22736 0.22999 0.23340 0.23393 0.23735 Eigenvalues --- 0.23882 0.24496 0.24727 0.24958 0.24990 Eigenvalues --- 0.25006 0.25239 0.25659 0.25972 0.26431 Eigenvalues --- 0.27913 0.28549 0.29725 0.29953 0.31478 Eigenvalues --- 0.32357 0.34545 0.34848 0.36028 0.37783 Eigenvalues --- 0.38787 0.39467 0.39642 0.42027 0.42417 Eigenvalues --- 0.42808 0.44197 0.45042 0.45784 0.45932 Eigenvalues --- 0.46245 0.46512 0.47054 0.47253 0.47337 Eigenvalues --- 0.47825 0.48520 0.48864 0.49395 0.49823 Eigenvalues --- 0.50446 0.50559 0.50771 0.51888 0.52300 Eigenvalues --- 0.52746 0.54299 0.54921 0.58707 0.59423 Eigenvalues --- 0.60857 0.61722 0.62016 0.62957 0.63716 Eigenvalues --- 0.65013 0.66340 0.67804 0.67912 0.75002 Eigenvalues --- 0.78812 1.13729 1.38560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.68523343D-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= 1.78247849D-03 Quartic linear search produced a step of 0.01107. Iteration 1 RMS(Cart)= 0.00004758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53122 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03509 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00001 -0.00001 2.95114 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88937 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05590 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64110 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61304 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00001 0.00001 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 -0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 -0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 0.00000 0.00000 1.97405 A16 1.88670 0.00000 -0.00000 0.00000 0.00000 1.88671 A17 1.87852 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A19 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90080 A21 1.92039 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0.00000 0.00000 0.00540 D101 3.13457 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D102 -0.01706 -0.00000 -0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 -0.00000 -0.00000 -0.00000 -0.00000 3.12659 D105 0.03258 0.00000 0.00000 0.00001 0.00001 0.03258 D106 -3.13462 -0.00000 -0.00000 -0.00000 -0.00000 -3.13463 D107 -3.11112 0.00000 0.00000 0.00001 0.00001 -3.11112 D108 0.00486 -0.00000 -0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01226 0.00000 0.00000 0.00001 0.00001 0.01227 D112 -3.13192 0.00000 0.00000 0.00001 0.00001 -3.13192 D113 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 -0.00000 -0.00000 -0.00001 -0.00001 -0.00493 D115 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D116 3.13926 -0.00000 -0.00000 -0.00001 -0.00001 3.13925 D117 -0.00627 -0.00000 -0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 -0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D120 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 -0.00000 -0.00000 -0.00000 3.11708 D122 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 -0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.921055D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904986 8.064274 6.675687 2 9 0 -1.752077 11.004197 3.035855 3 9 0 2.296327 9.258791 -0.100027 4 8 0 1.182307 8.323105 4.443771 5 7 0 1.088864 11.261565 5.002142 6 7 0 2.345389 11.047046 5.440288 7 7 0 2.230135 12.966012 4.247744 8 7 0 -0.469171 7.321266 6.504817 9 7 0 3.560748 4.031821 12.060184 10 6 0 2.985804 12.095797 4.963047 11 6 0 1.043331 12.403371 4.290512 12 6 0 0.041213 10.303149 5.229381 13 6 0 0.060710 9.131443 4.219261 14 6 0 -1.251231 8.299384 4.378408 15 6 0 -1.236355 7.070972 3.468133 16 6 0 -1.416639 7.872530 5.805730 17 6 0 -2.172761 7.350930 8.051048 18 6 0 -0.872582 7.022499 7.785903 19 6 0 2.813034 4.542545 11.337331 20 6 0 0.073906 6.393679 8.712185 21 6 0 -0.174356 6.353322 10.086980 22 6 0 0.717541 5.746429 10.949457 23 6 0 1.888243 5.170091 10.448218 24 6 0 2.150183 5.213561 9.076947 25 6 0 1.249495 5.820084 8.221401 26 6 0 0.169088 9.642179 2.794996 27 6 0 1.207102 9.216998 1.972984 28 6 0 1.289298 9.684019 0.674072 29 6 0 0.369488 10.570374 0.144974 30 6 0 -0.666686 11.007043 0.957913 31 6 0 -0.744659 10.537900 2.253329 32 1 0 4.037226 12.242264 5.144248 33 1 0 0.133709 12.770125 3.844127 34 1 0 1.064425 7.914933 5.314801 35 1 0 -2.087809 8.945203 4.109639 36 1 0 -2.732573 7.191856 8.956074 37 1 0 -1.064047 6.817185 10.490099 38 1 0 0.522160 5.721145 12.011696 39 1 0 3.056733 4.769648 8.691770 40 1 0 1.444436 5.849673 7.159630 41 1 0 1.945726 8.532843 2.358656 42 1 0 0.472474 10.911537 -0.874147 43 1 0 -1.409198 11.707134 0.604466 44 1 0 -0.910993 10.826161 5.183062 45 1 0 0.174152 9.901066 6.231359 46 1 0 -0.369851 6.454986 3.699096 47 1 0 -2.138617 6.478000 3.608788 48 1 0 -1.178016 7.372872 2.423926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818789 0.000000 3 F 8.625012 5.410155 0.000000 4 O 4.664162 4.216764 4.771022 0.000000 5 N 5.382775 3.464602 5.612593 2.992501 0.000000 6 N 6.163569 4.751038 5.821972 3.125006 1.347904 7 N 7.502761 4.601675 5.714104 4.763712 2.185579 8 N 2.552343 5.219533 7.417947 2.824707 4.495716 9 N 9.330552 12.580885 13.296267 9.059904 10.401701 10 C 7.340826 5.230027 5.844545 4.213722 2.072644 11 C 6.332933 3.368406 5.543935 4.085508 1.346184 12 C 3.972965 2.918718 5.880376 2.416579 1.437975 13 C 3.996027 2.862491 4.865228 1.400641 2.491470 14 C 2.840365 3.060933 5.793273 2.434531 3.826174 15 C 3.749583 3.990375 5.477058 2.893032 5.031988 16 C 1.734580 4.194289 7.112370 2.968581 4.290554 17 C 1.713660 6.218962 9.489610 5.021360 5.935241 18 C 2.539398 6.260223 8.788110 4.133279 5.437488 19 C 8.174916 11.467680 12.382371 8.029513 9.394286 20 C 3.976432 7.537362 9.529067 4.813585 6.204102 21 C 4.692613 8.592916 10.877552 6.129142 7.179286 22 C 6.063021 9.816733 11.701297 7.012790 8.119432 23 C 6.751543 10.110977 11.320312 6.818594 8.210043 24 C 6.280713 9.233304 10.030060 5.663248 7.369451 25 C 4.968434 7.923027 9.064587 4.532121 6.324488 26 C 5.196102 2.367273 3.612934 2.342014 2.887887 27 C 6.352437 3.616700 2.342121 2.627631 3.656505 28 C 7.498998 4.070731 1.339461 4.009259 4.610966 29 C 7.723530 3.611985 2.343712 4.918388 4.958560 30 C 6.809025 2.344339 3.599315 4.772159 4.416166 31 C 5.508456 1.358187 4.052407 3.662861 3.382524 32 H 8.245921 6.284438 6.279671 4.899085 3.110434 33 H 6.276658 2.707027 5.706377 4.608158 2.128161 34 H 4.198873 4.761285 5.713484 0.969121 3.361295 35 H 2.833446 2.346313 6.086072 3.345492 4.031544 36 H 2.447653 7.109453 10.562908 6.080041 6.841016 37 H 4.415204 8.577307 11.375602 6.623593 7.382764 38 H 6.760812 10.660606 12.741917 8.029912 8.952724 39 H 7.103608 9.694516 9.900824 5.846882 7.722102 40 H 4.904705 7.334326 8.065384 3.682726 5.836931 41 H 6.510431 4.498882 2.587479 2.230359 3.894631 42 H 8.747236 4.499481 2.580168 5.956852 5.918887 43 H 7.236542 2.554083 4.496844 5.736533 5.077243 44 H 3.719134 2.312924 6.376095 3.345706 2.054687 45 H 3.612800 3.890823 6.708397 2.588785 2.049056 46 H 4.228097 4.800600 5.422469 2.540395 5.189314 47 H 3.536871 4.578661 6.415360 3.889749 5.936377 48 H 4.640898 3.727000 4.690212 3.248667 5.187280 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789196 6.651600 0.000000 9 N 9.721806 11.942551 7.610703 0.000000 10 C 1.318245 1.356454 6.091802 10.757678 0.000000 11 C 2.203851 1.314115 5.746181 11.695643 2.078487 12 C 2.430451 3.584108 3.283116 9.918496 3.457621 13 C 3.221832 4.405807 2.963322 9.986816 4.230460 14 C 4.648969 5.823607 2.467781 10.018828 5.719006 15 C 5.703284 6.883011 3.142080 10.299125 6.731290 16 C 4.935985 6.455218 1.300119 8.868124 6.158539 17 C 6.394608 8.085775 2.300854 7.743564 7.659002 18 C 5.661645 7.580948 1.375931 6.846024 6.970941 19 C 8.792175 11.025280 6.468953 1.158634 9.884986 20 C 6.125257 8.232626 2.455163 5.380106 7.419524 21 C 7.069081 9.143627 3.722328 4.820156 8.319695 22 C 7.816481 9.966107 4.862430 3.501060 9.016463 23 C 7.734788 9.966902 5.073004 2.586768 8.902648 24 C 6.876987 9.133899 4.233119 3.505125 8.061490 25 C 6.021354 8.235041 2.855525 4.824524 7.281223 26 C 3.702365 4.172081 4.422305 11.350030 4.319095 27 C 4.082520 4.502914 5.190491 11.583493 4.515722 28 C 5.068529 4.942447 6.532411 12.913186 5.204816 29 C 5.672014 5.102333 7.190803 13.960983 5.690857 30 C 5.400544 4.801262 6.662740 13.776260 5.528759 31 C 4.468146 4.326987 5.338330 12.531560 4.866824 32 H 2.092486 2.143153 6.809917 10.745631 1.076927 33 H 3.226183 2.143894 6.093668 12.474219 3.137061 34 H 3.386259 5.292532 2.029900 8.173761 4.614657 35 H 5.083465 5.901747 3.315726 10.920563 6.032919 36 H 7.280724 8.951968 3.338923 7.695922 8.526005 37 H 7.417315 9.360913 4.060843 5.622468 8.649470 38 H 8.652907 10.755661 5.819695 3.476950 9.817800 39 H 7.105201 9.360183 4.870885 3.484915 8.220758 40 H 5.548021 7.729080 2.501251 5.639042 6.798151 41 H 3.997174 4.827269 4.948766 10.816059 4.534232 42 H 6.587736 5.791719 8.259893 14.972135 6.464684 43 H 6.157744 5.301226 7.411722 14.657567 6.201962 44 H 3.273985 3.914137 3.771807 10.651494 4.104316 45 H 2.579406 4.189951 2.672828 8.938248 3.785611 46 H 5.611711 7.032383 2.938090 9.551394 6.684067 47 H 6.658595 7.847839 3.447482 10.482969 7.723559 48 H 5.917125 6.798898 4.142317 11.246153 6.789003 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417036 1.547132 0.000000 14 C 4.702707 2.531727 1.561678 0.000000 15 C 5.857283 3.896299 2.547963 1.528992 0.000000 16 C 5.373626 2.892303 2.506852 1.498937 2.477772 17 C 7.071919 4.645328 4.779248 3.903468 4.685972 18 C 6.696437 4.258344 4.247307 3.658529 4.333338 19 C 10.704303 8.841640 8.905066 8.891495 9.204062 20 C 7.523788 5.235929 5.261359 4.916231 5.447531 21 C 8.466694 6.264493 6.496410 6.126549 6.741809 22 C 9.421390 7.344412 7.562096 7.319312 7.844892 23 C 9.536853 7.549573 7.604741 7.516073 7.880231 24 C 8.707955 6.719779 6.581248 6.570251 6.810097 25 C 7.670337 5.523586 5.328737 5.212404 5.507970 26 C 3.259609 2.525760 1.516947 2.515472 3.006575 27 C 3.943441 3.625348 2.523349 3.559702 3.579299 28 C 4.531447 4.763599 3.792510 4.700384 4.584072 29 C 4.582513 5.101996 4.331937 5.070117 5.086053 30 C 3.997512 4.386574 3.831888 4.401466 4.703019 31 C 3.290441 3.087003 2.547867 3.127864 3.706360 32 H 3.117407 4.442469 5.132785 6.640827 7.573789 33 H 1.077580 2.830804 3.658696 4.710737 5.873567 34 H 4.603878 2.599584 1.920300 2.527231 3.068557 35 H 4.668585 2.762350 2.159361 1.090497 2.156211 36 H 7.948888 5.591268 5.831109 4.937208 5.689532 37 H 8.607055 6.406925 6.778221 6.291638 7.028662 38 H 10.224503 8.199138 8.518516 8.249807 8.826487 39 H 9.038728 7.190350 6.928546 7.044336 7.142344 40 H 7.165451 5.052558 4.618494 4.582892 4.722855 41 H 4.418978 3.873269 2.715411 3.788724 3.673370 42 H 5.406029 6.148917 5.411200 6.114232 6.043627 43 H 4.481805 5.046257 4.675634 5.087274 5.452014 44 H 2.665262 1.087374 2.178345 2.673543 4.141049 45 H 3.283884 1.087797 2.157250 2.833818 4.199330 46 H 6.142487 4.161623 2.760322 2.154089 1.087939 47 H 6.760146 4.691455 3.500069 2.167305 1.088796 48 H 5.807275 4.235991 2.801828 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222529 1.366980 0.000000 19 C 7.718649 6.598851 5.687405 0.000000 20 C 3.585556 2.530009 1.466033 4.221482 0.000000 21 C 4.709603 3.022228 2.496051 3.710362 1.397613 22 C 5.960953 4.396481 3.763631 2.447626 2.416316 23 C 6.306989 5.195598 4.259282 1.428137 2.793348 24 C 5.522065 4.930382 3.751821 2.449278 2.415918 25 C 4.142013 3.752911 2.477634 3.712920 1.397100 26 C 3.835454 6.193558 5.732099 10.294086 6.750922 27 C 4.835447 7.200593 6.552171 10.588698 7.394058 28 C 6.077623 8.476374 7.895287 11.935728 8.770107 29 C 6.520181 8.906955 8.515512 12.945056 9.535683 30 C 5.821420 8.120836 7.908251 12.713398 9.053195 31 C 4.491693 6.768293 6.556202 11.450788 7.717606 32 H 7.019741 8.422503 7.637441 9.956836 7.914798 33 H 5.498900 7.237794 7.041692 11.446395 8.022508 34 H 2.529523 4.276040 3.264166 7.120498 3.851955 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591129 2.927951 37 H 4.814705 2.731868 2.718729 4.574226 2.152968 38 H 6.848461 5.060191 4.636394 2.663075 3.397058 39 H 6.161831 5.866954 4.619031 2.666451 3.396344 40 H 3.756427 4.016529 2.671387 4.586374 2.141196 41 H 4.860435 7.124757 6.299127 9.863635 6.960392 42 H 7.577933 9.966659 9.588027 13.970056 10.605077 43 H 6.461996 8.660896 8.591088 13.577664 9.806504 44 H 3.060609 4.679170 4.609132 9.551294 5.750794 45 H 2.612801 3.914391 3.434881 7.858015 4.297245 46 H 2.746471 4.795068 4.156537 8.492986 5.033065 47 H 2.700467 4.527344 4.398593 9.380576 5.563006 48 H 3.426835 5.714411 5.382086 10.167989 6.486010 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006720 9.053889 9.029223 7.937274 6.724698 27 C 8.714700 9.636472 9.416528 8.208728 7.112211 28 C 10.091514 11.018851 10.782773 9.556905 8.479019 29 C 10.813083 11.837586 11.731432 10.566289 9.411075 30 C 10.258624 11.376340 11.430816 10.364261 9.128776 31 C 8.899552 10.035879 10.144050 9.126361 7.864625 32 H 8.766279 9.322909 9.097574 8.272226 7.647530 33 H 8.957872 10.007941 10.220221 9.410114 8.289063 34 H 5.171740 6.047486 5.879183 4.757103 3.587613 35 H 6.790269 8.055139 8.380814 7.520631 6.149029 36 H 2.920028 4.238646 5.259845 5.269685 4.275321 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304941 9.114516 8.760845 7.496324 6.497352 42 H 11.888734 12.904883 12.773587 11.589043 10.452543 43 H 10.959298 12.127319 12.268068 11.252494 9.987177 44 H 6.678123 7.855388 8.218802 7.485615 6.241796 45 H 5.251072 6.310050 6.565221 5.828789 4.665945 46 H 6.391683 7.365610 7.231914 6.067371 4.845268 47 H 6.770586 7.910643 8.043881 7.063525 5.760934 48 H 7.795460 8.883869 8.868114 7.746110 6.474154 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398945 1.382764 0.000000 29 C 2.815017 2.423808 1.382613 0.000000 30 C 2.436441 2.783112 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712959 2.384856 1.379956 32 H 5.219379 5.217159 5.837653 6.421857 6.417005 33 H 3.299389 4.156688 4.572601 4.310246 3.475532 34 H 3.183462 3.589355 4.971579 5.853325 5.616081 35 H 2.703266 3.936446 4.873789 4.939439 4.025438 36 H 7.237583 8.269571 9.538233 9.933411 9.099128 37 H 8.289500 9.135560 10.493395 11.097885 10.419950 38 H 10.022312 10.652036 12.034724 12.820196 12.310166 39 H 8.176307 8.266930 9.568613 10.673210 10.610442 40 H 5.921119 6.188417 7.535831 8.523258 8.337661 41 H 2.139501 1.078136 2.143345 3.396535 3.861145 42 H 3.894345 3.393714 2.137985 1.079632 2.159456 43 H 3.399036 3.862466 3.373383 2.160342 1.079988 44 H 2.875977 4.168973 5.145557 5.204554 4.236070 45 H 3.446105 4.434940 5.672221 6.126190 5.453387 46 H 3.356494 3.618696 4.725485 5.487698 5.321975 47 H 3.999974 4.622965 5.535497 5.919132 5.450317 48 H 2.664983 3.048432 3.806708 4.220475 3.951943 31 32 33 34 35 31 C 0.000000 32 H 5.841977 0.000000 33 H 2.878367 4.148059 0.000000 34 H 4.418750 5.252849 5.157713 0.000000 35 H 2.790452 7.032573 4.431215 3.528521 0.000000 36 H 7.750781 9.266435 8.091024 5.310264 5.194024 37 H 9.043788 9.166928 9.002280 5.702556 6.803442 38 H 10.955897 10.101610 10.795749 7.067896 8.924629 39 H 9.443349 8.329842 9.800579 5.026532 8.055899 40 H 7.130456 7.186761 7.784807 2.795192 5.600135 41 H 3.357010 5.088585 4.841961 3.145997 4.416491 42 H 3.376703 7.120349 5.082442 6.901675 5.937983 43 H 2.127785 7.110521 3.742448 6.533518 4.513869 44 H 2.948575 5.147011 2.581307 3.520636 2.464779 45 H 4.132129 4.646112 3.732561 2.361649 3.245279 46 H 4.347518 7.416427 6.336844 2.607508 3.053049 47 H 4.501464 8.586351 6.694004 3.903170 2.518041 48 H 3.199110 7.636090 5.733056 3.698585 2.478221 36 37 38 39 40 36 H 0.000000 37 H 2.297300 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281164 4.940367 4.283844 0.000000 40 H 4.740894 4.280255 4.940613 2.472531 0.000000 41 H 8.198211 8.838697 10.154475 7.450121 5.522684 42 H 10.988249 12.176645 13.891997 11.657957 9.545090 43 H 9.585845 11.034331 13.026400 11.553256 9.242470 44 H 5.546346 6.652815 8.645540 8.045821 5.849812 45 H 4.817982 5.401881 7.141789 6.379212 4.346158 46 H 5.810443 6.835994 8.392468 6.285589 3.953902 47 H 5.427324 6.972961 8.846549 7.466380 5.083458 48 H 6.717021 8.086094 9.876443 7.999733 5.623547 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521896 0.000000 44 H 4.625734 6.213779 4.689122 0.000000 45 H 4.473067 7.183193 6.118072 1.769821 0.000000 46 H 3.387649 6.440878 6.184014 4.647812 4.310888 47 H 4.739944 6.824277 6.074689 4.784549 4.893277 48 H 3.332800 5.111120 4.706347 4.428243 4.766200 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766834 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395161 0.0704337 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113214197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715188345 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000055 0.000020 -0.000021 Rot= 1.000000 -0.000001 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000787 -0.000002324 -0.000001767 2 9 0.000000035 -0.000000822 -0.000000980 3 9 0.000002356 0.000001764 0.000001104 4 8 0.000000122 -0.000000066 0.000002147 5 7 -0.000000894 0.000000050 0.000000301 6 7 -0.000001294 0.000001389 0.000001967 7 7 -0.000001302 0.000000967 0.000001155 8 7 0.000000223 -0.000000009 -0.000000903 9 7 -0.000000952 0.000000753 0.000000927 10 6 -0.000001127 0.000001035 0.000001836 11 6 -0.000001213 0.000000422 0.000001594 12 6 -0.000000284 -0.000000475 -0.000000457 13 6 0.000000516 0.000000166 0.000000395 14 6 0.000000489 -0.000000547 -0.000000441 15 6 0.000001882 -0.000000955 -0.000001054 16 6 0.000000124 -0.000000635 -0.000001167 17 6 -0.000000271 -0.000000718 -0.000001341 18 6 -0.000001019 -0.000001681 -0.000000727 19 6 -0.000001378 -0.000000413 0.000000895 20 6 -0.000000804 -0.000000863 -0.000000293 21 6 -0.000001202 -0.000000900 -0.000000603 22 6 -0.000001663 -0.000000508 -0.000000263 23 6 -0.000000745 0.000000154 0.000000165 24 6 -0.000000384 0.000000468 0.000000207 25 6 0.000000243 -0.000000061 0.000000065 26 6 0.000000975 0.000000566 -0.000000150 27 6 0.000001234 0.000001009 0.000000253 28 6 0.000002199 0.000000918 0.000000595 29 6 0.000001522 0.000000714 0.000000507 30 6 0.000001451 -0.000000068 -0.000000085 31 6 0.000000524 0.000000429 0.000000315 32 1 -0.000001520 0.000001712 0.000002362 33 1 -0.000001424 0.000000281 0.000000504 34 1 0.000000436 0.000001418 -0.000001443 35 1 0.000000354 -0.000000722 -0.000001208 36 1 -0.000001119 -0.000001717 -0.000001649 37 1 -0.000001721 -0.000001407 -0.000000945 38 1 -0.000001944 -0.000000949 -0.000000253 39 1 0.000000217 0.000000686 0.000000787 40 1 0.000000290 0.000000217 0.000000183 41 1 0.000001595 0.000001119 0.000000786 42 1 0.000002024 0.000001121 0.000000272 43 1 0.000000740 0.000000142 -0.000000558 44 1 -0.000000951 -0.000000629 0.000000008 45 1 -0.000000978 -0.000000224 0.000000139 46 1 0.000001697 0.000000111 -0.000000619 47 1 0.000001800 -0.000000857 -0.000001503 48 1 0.000001929 -0.000000062 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002362 RMS 0.000001051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001998 RMS 0.000000203 Search for a local minimum. Step number 24 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.41D-10 DEPred=-1.92D-10 R= 7.31D-01 Trust test= 7.31D-01 RLast= 1.84D-04 DXMaxT set to 6.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00183 0.00290 0.00351 0.00438 0.00791 Eigenvalues --- 0.00838 0.01052 0.01150 0.01402 0.01647 Eigenvalues --- 0.01672 0.01829 0.01933 0.02023 0.02116 Eigenvalues --- 0.02151 0.02156 0.02178 0.02180 0.02190 Eigenvalues --- 0.02201 0.02213 0.02229 0.02253 0.02263 Eigenvalues --- 0.02278 0.02324 0.02353 0.02377 0.02490 Eigenvalues --- 0.02511 0.02835 0.03411 0.03809 0.04616 Eigenvalues --- 0.04806 0.04952 0.05284 0.05324 0.05523 Eigenvalues --- 0.05603 0.05729 0.05853 0.06809 0.07226 Eigenvalues --- 0.07839 0.08621 0.08829 0.09544 0.12820 Eigenvalues --- 0.15457 0.15533 0.15878 0.15921 0.15988 Eigenvalues --- 0.15995 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16015 0.16042 0.16111 0.16769 0.17236 Eigenvalues --- 0.19212 0.19417 0.21420 0.22032 0.22427 Eigenvalues --- 0.22688 0.22993 0.23339 0.23365 0.23730 Eigenvalues --- 0.23898 0.24545 0.24754 0.24897 0.24987 Eigenvalues --- 0.25016 0.25241 0.25678 0.25742 0.26527 Eigenvalues --- 0.27955 0.28452 0.29754 0.29996 0.31322 Eigenvalues --- 0.32252 0.34314 0.34874 0.35977 0.37769 Eigenvalues --- 0.38239 0.39421 0.39621 0.42031 0.42437 Eigenvalues --- 0.42875 0.44122 0.45049 0.45786 0.46028 Eigenvalues --- 0.46264 0.46612 0.47044 0.47219 0.47335 Eigenvalues --- 0.47828 0.48517 0.48821 0.49400 0.49837 Eigenvalues --- 0.50441 0.50466 0.50695 0.51866 0.52277 Eigenvalues --- 0.52720 0.54231 0.54924 0.58580 0.59368 Eigenvalues --- 0.60797 0.61654 0.62009 0.62963 0.63720 Eigenvalues --- 0.65006 0.66344 0.67681 0.67842 0.74916 Eigenvalues --- 0.78813 1.11246 1.38528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.13784673D-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= 1.83003981D-03 Quartic linear search produced a step of -0.22117. Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 -0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92366 -0.00000 -0.00000 0.00000 -0.00000 2.92366 R19 2.05484 -0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95114 0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86661 0.00000 -0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 -0.00000 0.00000 0.00000 2.62574 R45 2.61305 -0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 -0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 0.00000 2.60774 R51 2.04088 0.00000 -0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 -0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 -0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 -0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90080 -0.00000 -0.00000 0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A22 1.92719 0.00000 -0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 -0.00000 -0.00000 -0.00000 1.86251 A24 1.90327 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 -0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 0.00000 0.00000 1.91250 A27 1.93822 -0.00000 -0.00000 0.00000 -0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 -0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 -0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 -0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 -0.00000 0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 -0.00000 0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 -0.00000 0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 -0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00000 0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A53 2.07946 -0.00000 -0.00000 0.00000 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 -0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 0.00000 -0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 0.00000 -0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 -0.00000 0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 -0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07432 0.00000 -0.00000 0.00000 0.00000 2.07432 A74 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 -0.00000 -0.00000 0.00000 0.00000 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 -0.00000 -0.00000 -0.00000 -0.00000 2.15071 A84 3.14443 -0.00000 -0.00000 -0.00000 -0.00001 3.14442 A85 3.14250 0.00000 0.00000 -0.00000 0.00000 3.14250 D1 -0.00065 0.00000 0.00000 0.00001 0.00001 -0.00064 D2 3.13544 0.00000 0.00000 0.00001 0.00001 3.13545 D3 0.00629 -0.00000 -0.00000 -0.00001 -0.00001 0.00628 D4 -3.10943 -0.00000 -0.00000 -0.00001 -0.00001 -3.10944 D5 1.14842 -0.00000 -0.00001 -0.00000 -0.00001 1.14842 D6 -0.95340 -0.00000 -0.00001 -0.00000 -0.00001 -0.95340 D7 -3.03069 -0.00000 -0.00001 -0.00000 -0.00001 -3.03070 D8 0.00645 -0.00000 -0.00000 -0.00000 -0.00001 0.00644 D9 3.07642 -0.00000 -0.00000 -0.00000 -0.00001 3.07641 D10 -0.00874 0.00000 0.00000 0.00000 0.00001 -0.00874 D11 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D12 -3.07212 0.00000 0.00000 0.00000 0.00001 -3.07211 D13 0.07871 0.00000 0.00000 0.00000 0.00000 0.07871 D14 -1.41110 -0.00000 0.00000 -0.00001 -0.00001 -1.41111 D15 2.73451 -0.00000 0.00000 -0.00001 -0.00001 2.73450 D16 0.68393 -0.00000 0.00001 -0.00002 -0.00001 0.68391 D17 1.64420 0.00000 0.00000 -0.00001 -0.00001 1.64419 D18 -0.49338 -0.00000 0.00000 -0.00001 -0.00001 -0.49339 D19 -2.54396 -0.00000 0.00000 -0.00001 -0.00001 -2.54398 D20 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00234 D21 3.13087 0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00668 -0.00000 -0.00000 -0.00000 -0.00001 0.00667 D25 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 -0.00000 0.00000 -0.00001 -0.00001 -0.00522 D27 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D28 0.01033 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D119 -3.13917 0.00000 -0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 -0.00000 0.00000 0.00000 -0.00296 D121 3.11708 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.633335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905006 8.064244 6.675675 2 9 0 -1.752073 11.004211 3.035859 3 9 0 2.296322 9.258785 -0.100026 4 8 0 1.182291 8.323088 4.443765 5 7 0 1.088872 11.261543 5.002155 6 7 0 2.345395 11.047017 5.440304 7 7 0 2.230157 12.965979 4.247754 8 7 0 -0.469180 7.321267 6.504809 9 7 0 3.560777 4.031879 12.060184 10 6 0 2.985820 12.095760 4.963059 11 6 0 1.043347 12.403350 4.290526 12 6 0 0.041215 10.303133 5.229390 13 6 0 0.060701 9.131436 4.219260 14 6 0 -1.251245 8.299384 4.378403 15 6 0 -1.236378 7.070976 3.468121 16 6 0 -1.416653 7.872523 5.805722 17 6 0 -2.172770 7.350917 8.051039 18 6 0 -0.872590 7.022493 7.785895 19 6 0 2.813053 4.542588 11.337331 20 6 0 0.073904 6.393684 8.712179 21 6 0 -0.174366 6.353311 10.086971 22 6 0 0.717537 5.746430 10.949451 23 6 0 1.888255 5.170121 10.448215 24 6 0 2.150204 5.213607 9.076947 25 6 0 1.249509 5.820117 8.221399 26 6 0 0.169084 9.642180 2.794998 27 6 0 1.207095 9.216993 1.972984 28 6 0 1.289297 9.684019 0.674075 29 6 0 0.369495 10.570384 0.144980 30 6 0 -0.666676 11.007058 0.957920 31 6 0 -0.744655 10.537911 2.253334 32 1 0 4.037242 12.242219 5.144259 33 1 0 0.133727 12.770111 3.844142 34 1 0 1.064408 7.914918 5.314795 35 1 0 -2.087821 8.945210 4.109639 36 1 0 -2.732581 7.191843 8.956068 37 1 0 -1.064071 6.817152 10.490088 38 1 0 0.522149 5.721133 12.011688 39 1 0 3.056766 4.769716 8.691772 40 1 0 1.444457 5.849718 7.159629 41 1 0 1.945713 8.532829 2.358654 42 1 0 0.472485 10.911551 -0.874140 43 1 0 -1.409182 11.707156 0.604473 44 1 0 -0.910989 10.826150 5.183080 45 1 0 0.174155 9.901040 6.231363 46 1 0 -0.369871 6.454990 3.699074 47 1 0 -2.138638 6.478003 3.608781 48 1 0 -1.178048 7.372883 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818809 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664163 4.216766 4.771019 0.000000 5 N 5.382792 3.464608 5.612595 2.992498 0.000000 6 N 6.163585 4.751045 5.821979 3.125010 1.347904 7 N 7.502780 4.601671 5.714092 4.763705 2.185579 8 N 2.552343 5.219531 7.417939 2.824696 4.495695 9 N 9.330555 12.580868 13.296244 9.059885 10.401641 10 C 7.340844 5.230029 5.844541 4.213720 2.072645 11 C 6.332951 3.368405 5.543931 4.085502 1.346184 12 C 3.972981 2.918727 5.880378 2.416576 1.437975 13 C 3.996034 2.862494 4.865228 1.400641 2.491469 14 C 2.840365 3.060938 5.793273 2.434530 3.826173 15 C 3.749574 3.990379 5.477056 2.893030 5.031987 16 C 1.734581 4.194296 7.112367 2.968577 4.290552 17 C 1.713660 6.218969 9.489605 5.021353 5.935234 18 C 2.539399 6.260224 8.788103 4.133269 5.437470 19 C 8.174918 11.467667 12.382352 8.029496 9.394233 20 C 3.976433 7.537358 9.529055 4.813572 6.204070 21 C 4.692614 8.592916 10.877545 6.129137 7.179267 22 C 6.063022 9.816729 11.701287 7.012782 8.119402 23 C 6.751545 10.110965 11.320295 6.818578 8.209994 24 C 6.280715 9.233288 10.030037 5.663224 7.369389 25 C 4.968436 7.923014 9.064566 4.532097 6.324433 26 C 5.196111 2.367274 3.612934 2.342013 2.887887 27 C 6.352441 3.616701 2.342121 2.627630 3.656506 28 C 7.499003 4.070732 1.339461 4.009258 4.610968 29 C 7.723540 3.611985 2.343712 4.918387 4.958563 30 C 6.809038 2.344339 3.599315 4.772159 4.416169 31 C 5.508470 1.358187 4.052407 3.662861 3.382526 32 H 8.245939 6.284440 6.279666 4.899084 3.110435 33 H 6.276676 2.707022 5.706372 4.608150 2.128161 34 H 4.198873 4.761286 5.713482 0.969120 3.361286 35 H 2.833449 2.346320 6.086076 3.345491 4.031546 36 H 2.447653 7.109460 10.562904 6.080034 6.841008 37 H 4.415204 8.577315 11.375601 6.623594 7.382762 38 H 6.760813 10.660605 12.741910 8.029908 8.952702 39 H 7.103611 9.694494 9.900794 5.846852 7.722027 40 H 4.904708 7.334308 8.065358 3.682690 5.836864 41 H 6.510431 4.498883 2.587479 2.230356 3.894631 42 H 8.747246 4.499481 2.580169 5.956851 5.918891 43 H 7.236559 2.554083 4.496844 5.736533 5.077248 44 H 3.719149 2.312939 6.376102 3.345703 2.054688 45 H 3.612819 3.890834 6.708395 2.588779 2.049056 46 H 4.228092 4.800598 5.422454 2.540386 5.189307 47 H 3.536852 4.578671 6.415362 3.889744 5.936377 48 H 4.640887 3.726999 4.690219 3.248674 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789177 6.651579 0.000000 9 N 9.721734 11.942477 7.610705 0.000000 10 C 1.318245 1.356455 6.091782 10.757599 0.000000 11 C 2.203851 1.314115 5.746161 11.695579 2.078488 12 C 2.430451 3.584108 3.283097 9.918452 3.457621 13 C 3.221836 4.405800 2.963312 9.986797 4.230458 14 C 4.648972 5.823602 2.467781 10.018828 5.719005 15 C 5.703288 6.883004 3.142087 10.299144 6.731288 16 C 4.935984 6.455214 1.300119 8.868125 6.158537 17 C 6.394600 8.085770 2.300854 7.743567 7.658995 18 C 5.661626 7.580930 1.375931 6.846025 6.970922 19 C 8.792111 11.025216 6.468955 1.158634 9.884917 20 C 6.125222 8.232593 2.455164 5.380107 7.419489 21 C 7.069058 9.143608 3.722330 4.820157 8.319674 22 C 7.816446 9.966075 4.862432 3.501061 9.016428 23 C 7.734730 9.966846 5.073005 2.586768 8.902587 24 C 6.876914 9.133826 4.233119 3.505125 8.061412 25 C 6.021290 8.234978 2.855525 4.824524 7.281157 26 C 3.702370 4.172069 4.422298 11.350011 4.319091 27 C 4.082526 4.502902 5.190483 11.583472 4.515718 28 C 5.068535 4.942434 6.532404 12.913164 5.204812 29 C 5.672020 5.102322 7.190797 13.960961 5.690853 30 C 5.400550 4.801252 6.662736 13.776239 5.528756 31 C 4.468151 4.326977 5.338326 12.531541 4.866821 32 H 2.092486 2.143154 6.809898 10.745544 1.076928 33 H 3.226183 2.143895 6.093648 12.474162 3.137061 34 H 3.386255 5.292520 2.029888 8.173746 4.614649 35 H 5.083470 5.901745 3.315725 10.920561 6.032920 36 H 7.280714 8.951963 3.338923 7.695925 8.525997 37 H 7.417312 9.360916 4.060846 5.622470 8.649472 38 H 8.652881 10.755639 5.819697 3.476952 9.817775 39 H 7.105111 9.360091 4.870885 3.484915 8.220660 40 H 5.547944 7.729005 2.501250 5.639042 6.798070 41 H 3.997180 4.827258 4.948756 10.816038 4.534228 42 H 6.587742 5.791707 8.259889 14.972113 6.464680 43 H 6.157750 5.301218 7.411720 14.657547 6.201961 44 H 3.273985 3.914141 3.771786 10.651449 4.104319 45 H 2.579403 4.189953 2.672804 8.938199 3.785611 46 H 5.611707 7.032366 2.938102 9.551420 6.684056 47 H 6.658597 7.847834 3.447486 10.482990 7.723557 48 H 5.917137 6.798895 4.142325 11.246175 6.789007 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417030 1.547132 0.000000 14 C 4.702703 2.531727 1.561678 0.000000 15 C 5.857278 3.896299 2.547963 1.528993 0.000000 16 C 5.373622 2.892300 2.506850 1.498936 2.477772 17 C 7.071913 4.645322 4.779244 3.903467 4.685973 18 C 6.696420 4.258327 4.247300 3.658529 4.333343 19 C 10.704246 8.841601 8.905049 8.891496 9.204080 20 C 7.523757 5.235903 5.261348 4.916231 5.447541 21 C 8.466674 6.264476 6.496404 6.126550 6.741816 22 C 9.421359 7.344389 7.562087 7.319313 7.844903 23 C 9.536803 7.549537 7.604726 7.516074 7.880247 24 C 8.707891 6.719733 6.581226 6.570251 6.810117 25 C 7.670282 5.523542 5.328716 5.212404 5.507988 26 C 3.259601 2.525762 1.516947 2.515474 3.006577 27 C 3.943435 3.625349 2.523350 3.559703 3.579299 28 C 4.531442 4.763602 3.792510 4.700385 4.584072 29 C 4.582509 5.102001 4.331937 5.070119 5.086054 30 C 3.997509 4.386580 3.831890 4.401469 4.703022 31 C 3.290435 3.087008 2.547869 3.127868 3.706364 32 H 3.117408 4.442470 5.132785 6.640827 7.573787 33 H 1.077581 2.830804 3.658689 4.710730 5.873560 34 H 4.603867 2.599575 1.920297 2.527230 3.068559 35 H 4.668583 2.762353 2.159362 1.090497 2.156212 36 H 7.948882 5.591261 5.831106 4.937208 5.689534 37 H 8.607054 6.406923 6.778223 6.291640 7.028665 38 H 10.224481 8.199121 8.518511 8.249809 8.826496 39 H 9.038650 7.190295 6.928519 7.044336 7.142368 40 H 7.165384 5.052506 4.618466 4.582891 4.722878 41 H 4.418973 3.873269 2.715410 3.788723 3.673368 42 H 5.406026 6.148922 5.411201 6.114235 6.043629 43 H 4.481804 5.046265 4.675636 5.087278 5.452018 44 H 2.665266 1.087374 2.178345 2.673542 4.141049 45 H 3.283885 1.087797 2.157249 2.833819 4.199330 46 H 6.142474 4.161618 2.760316 2.154089 1.087939 47 H 6.760144 4.691455 3.500069 2.167306 1.088796 48 H 5.807274 4.235995 2.801833 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585556 2.530009 1.466033 4.221483 0.000000 21 C 4.709604 3.022227 2.496051 3.710363 1.397613 22 C 5.960954 4.396480 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397100 26 C 3.835454 6.193556 5.732093 10.294069 6.750912 27 C 4.835445 7.200589 6.552163 10.588680 7.394047 28 C 6.077622 8.476372 7.895281 11.935710 8.770097 29 C 6.520183 8.906955 8.515508 12.945038 9.535675 30 C 5.821423 8.120840 7.908249 12.713381 9.053188 31 C 4.491697 6.768296 6.556200 11.450772 7.717599 32 H 7.019740 8.422497 7.637423 9.956761 7.914762 33 H 5.498895 7.237788 7.041675 11.446344 8.022480 34 H 2.529519 4.276032 3.264156 7.120485 3.851943 35 H 2.116087 4.252485 4.323018 9.779631 5.689175 36 H 3.481332 1.075997 2.203985 6.591132 2.927951 37 H 4.814707 2.731863 2.718729 4.574226 2.152968 38 H 6.848462 5.060190 4.636395 2.663075 3.397059 39 H 6.161832 5.866958 4.619032 2.666451 3.396345 40 H 3.756428 4.016533 2.671388 4.586375 2.141197 41 H 4.860430 7.124750 6.299118 9.863617 6.960380 42 H 7.577934 9.966660 9.588024 13.970038 10.605069 43 H 6.462001 8.660903 8.591089 13.577648 9.806499 44 H 3.060603 4.679159 4.609113 9.551253 5.750766 45 H 2.612800 3.914385 3.434861 7.857970 4.297213 46 H 2.746474 4.795074 4.156548 8.493012 5.033082 47 H 2.700463 4.527340 4.398594 9.380595 5.563014 48 H 3.426834 5.714410 5.382091 10.168010 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382415 0.000000 26 C 8.006715 9.053881 9.029208 7.937253 6.724679 27 C 8.714694 9.636463 9.416511 8.208705 7.112190 28 C 10.091509 11.018842 10.782757 9.556883 8.478999 29 C 10.813079 11.837578 11.731416 10.566268 9.411058 30 C 10.258621 11.376333 11.430801 10.364242 9.128760 31 C 8.899549 10.035873 10.144036 9.126342 7.864609 32 H 8.766258 9.322873 9.097508 8.272142 7.647459 33 H 8.957854 10.007913 10.220176 9.410057 8.289014 34 H 5.171735 6.047479 5.879169 4.757081 3.587589 35 H 6.790269 8.055138 8.380813 7.520630 6.149028 36 H 2.920024 4.238644 5.259847 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304933 9.114506 8.760828 7.496300 6.497329 42 H 11.888731 12.904876 12.773572 11.589022 10.452525 43 H 10.959297 12.127314 12.268055 11.252477 9.987163 44 H 6.678102 7.855360 8.218764 7.485569 6.241754 45 H 5.251053 6.310023 6.565178 5.828734 4.665893 46 H 6.391697 7.365628 7.231938 6.067399 4.845295 47 H 6.770588 7.910649 8.043898 7.063548 5.760955 48 H 7.795469 8.883881 8.868132 7.746133 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384856 1.379956 32 H 5.219376 5.217155 5.837648 6.421853 6.417001 33 H 3.299380 4.156681 4.572596 4.310242 3.475526 34 H 3.183460 3.589354 4.971578 5.853323 5.616080 35 H 2.703270 3.936449 4.873794 4.939445 4.025445 36 H 7.237582 8.269567 9.538231 9.933413 9.099132 37 H 8.289503 9.135561 10.493397 11.097888 10.419955 38 H 10.022307 10.652031 12.034719 12.820191 12.310163 39 H 8.176281 8.266902 9.568584 10.673183 10.610417 40 H 5.921094 6.188390 7.535805 8.523235 8.337640 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373383 2.160341 1.079989 44 H 2.875983 4.168978 5.145566 5.204566 4.236083 45 H 3.446105 4.434938 5.672221 6.126193 5.453392 46 H 3.356487 3.618683 4.725472 5.487687 5.321968 47 H 3.999980 4.622968 5.535502 5.919141 5.450329 48 H 2.664991 3.048440 3.806716 4.220480 3.951946 31 32 33 34 35 31 C 0.000000 32 H 5.841973 0.000000 33 H 2.878357 4.148060 0.000000 34 H 4.418749 5.252843 5.157701 0.000000 35 H 2.790459 7.032575 4.431211 3.528520 0.000000 36 H 7.750785 9.266428 8.091018 5.310257 5.194024 37 H 9.043793 9.166931 9.002279 5.702557 6.803442 38 H 10.955894 10.101585 10.795729 7.067893 8.924628 39 H 9.443324 8.329735 9.800510 5.026506 8.055897 40 H 7.130435 7.186677 7.784748 2.795157 5.600134 41 H 3.357011 5.088581 4.841954 3.145995 4.416492 42 H 3.376704 7.120344 5.082439 6.901674 5.937989 43 H 2.127786 7.110519 3.742445 6.533517 4.513877 44 H 2.948586 5.147014 2.581311 3.520627 2.464781 45 H 4.132135 4.646112 3.732563 2.361636 3.245284 46 H 4.347513 7.416416 6.336829 2.607508 3.053049 47 H 4.501476 8.586349 6.694002 3.903167 2.518045 48 H 3.199114 7.636096 5.733051 3.698594 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297289 0.000000 38 H 4.700326 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740900 4.280256 4.940613 2.472531 0.000000 41 H 8.198204 8.838696 10.154468 7.450090 5.522654 42 H 10.988251 12.176649 13.891993 11.657929 9.545068 43 H 9.585853 11.034338 13.026398 11.553232 9.242451 44 H 5.546334 6.652806 8.645517 8.045769 5.849765 45 H 4.817975 5.401879 7.141769 6.379149 4.346096 46 H 5.810451 6.836003 8.392485 6.285621 3.953933 47 H 5.427321 6.972955 8.846552 7.466410 5.083487 48 H 6.717021 8.086097 9.876454 7.999760 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625737 6.213791 4.689137 0.000000 45 H 4.473063 7.183196 6.118080 1.769821 0.000000 46 H 3.387635 6.440868 6.184009 4.647808 4.310883 47 H 4.739942 6.824287 6.074703 4.784551 4.893275 48 H 3.332809 5.111125 4.706349 4.428247 4.766203 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3125075738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2727049671 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000022 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 -0.000001542 -0.000001546 2 9 0.000000319 -0.000000888 -0.000000573 3 9 0.000002478 0.000001730 0.000001040 4 8 0.000000707 0.000000169 0.000001091 5 7 -0.000000835 0.000000779 0.000000947 6 7 -0.000001233 0.000000654 0.000001394 7 7 -0.000001523 0.000001313 0.000001623 8 7 0.000000121 -0.000000325 -0.000000234 9 7 -0.000001296 0.000000623 0.000000819 10 6 -0.000001319 0.000001175 0.000001899 11 6 -0.000001184 0.000000255 0.000000661 12 6 -0.000000851 -0.000000195 -0.000000214 13 6 0.000000832 0.000000194 0.000000170 14 6 0.000000356 -0.000000836 -0.000000810 15 6 0.000001756 -0.000000585 -0.000001173 16 6 -0.000000434 -0.000000877 -0.000001279 17 6 -0.000000699 -0.000001554 -0.000001403 18 6 -0.000000671 -0.000001140 -0.000000545 19 6 -0.000001114 0.000000021 0.000000680 20 6 -0.000000715 -0.000000677 -0.000000393 21 6 -0.000001329 -0.000000876 -0.000000548 22 6 -0.000001375 -0.000000659 -0.000000153 23 6 -0.000000954 0.000000069 0.000000272 24 6 -0.000000306 0.000000287 0.000000353 25 6 0.000000130 -0.000000056 0.000000018 26 6 0.000000611 0.000000549 -0.000000138 27 6 0.000001415 0.000000961 0.000000433 28 6 0.000001917 0.000001006 0.000000700 29 6 0.000001651 0.000000829 0.000000358 30 6 0.000001304 0.000000144 -0.000000261 31 6 0.000000401 0.000000015 0.000000217 32 1 -0.000001709 0.000001698 0.000002378 33 1 -0.000001022 0.000000147 0.000000576 34 1 0.000000459 0.000000895 -0.000000533 35 1 0.000000468 -0.000000753 -0.000001226 36 1 -0.000001156 -0.000001885 -0.000001802 37 1 -0.000001589 -0.000001443 -0.000000956 38 1 -0.000001954 -0.000000894 -0.000000467 39 1 -0.000000007 0.000000765 0.000000816 40 1 0.000000334 0.000000188 0.000000272 41 1 0.000001478 0.000001230 0.000000746 42 1 0.000001987 0.000001017 0.000000446 43 1 0.000000918 -0.000000050 -0.000000382 44 1 -0.000000762 -0.000000434 -0.000000133 45 1 -0.000001013 -0.000000122 -0.000000012 46 1 0.000001630 0.000000088 -0.000000682 47 1 0.000001878 -0.000000816 -0.000001545 48 1 0.000002000 -0.000000196 -0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002478 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000963 RMS 0.000000160 Search for a local minimum. Step number 25 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -4.18D-11 DEPred=-4.63D-11 R= 9.03D-01 Trust test= 9.03D-01 RLast= 7.88D-05 DXMaxT set to 6.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00189 0.00295 0.00340 0.00453 0.00762 Eigenvalues --- 0.00824 0.01051 0.01141 0.01390 0.01660 Eigenvalues --- 0.01690 0.01830 0.01940 0.02030 0.02117 Eigenvalues --- 0.02152 0.02156 0.02173 0.02180 0.02190 Eigenvalues --- 0.02205 0.02213 0.02232 0.02253 0.02263 Eigenvalues --- 0.02278 0.02324 0.02355 0.02380 0.02490 Eigenvalues --- 0.02512 0.03136 0.03413 0.04238 0.04637 Eigenvalues --- 0.04811 0.05009 0.05293 0.05468 0.05541 Eigenvalues --- 0.05603 0.05732 0.05873 0.07106 0.07250 Eigenvalues --- 0.07908 0.08490 0.08696 0.09634 0.12817 Eigenvalues --- 0.15426 0.15531 0.15848 0.15927 0.15988 Eigenvalues --- 0.15995 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16015 0.16046 0.16108 0.16780 0.17243 Eigenvalues --- 0.19250 0.19353 0.21392 0.22038 0.22397 Eigenvalues --- 0.22712 0.23011 0.23255 0.23363 0.23656 Eigenvalues --- 0.23925 0.24513 0.24786 0.24938 0.24990 Eigenvalues --- 0.25027 0.25217 0.25671 0.26416 0.26568 Eigenvalues --- 0.27926 0.29005 0.29712 0.30355 0.31244 Eigenvalues --- 0.32640 0.34845 0.35798 0.36022 0.37764 Eigenvalues --- 0.38831 0.39656 0.40695 0.42168 0.42495 Eigenvalues --- 0.42877 0.44326 0.45092 0.45805 0.46086 Eigenvalues --- 0.46447 0.46519 0.47085 0.47276 0.47330 Eigenvalues --- 0.48052 0.48522 0.49211 0.49468 0.49803 Eigenvalues --- 0.50380 0.50464 0.51254 0.51955 0.52281 Eigenvalues --- 0.53086 0.54131 0.54937 0.58548 0.59349 Eigenvalues --- 0.60776 0.61995 0.62256 0.62975 0.63717 Eigenvalues --- 0.65001 0.66349 0.67703 0.67867 0.74846 Eigenvalues --- 0.78819 1.05091 1.38645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.81818876D-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= 1.89215492D-03 Quartic linear search produced a step of -0.16827. Iteration 1 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92366 -0.00000 0.00000 -0.00000 -0.00000 2.92366 R19 2.05484 -0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95114 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 -0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 -0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 -0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 -0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 -0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 -0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 -0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 -0.00000 0.00000 -0.00000 1.93791 A26 1.91250 -0.00000 -0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 -0.00000 -0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 -0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 -0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 -0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 -0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 -0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 -0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 -0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 -0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 -0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 -0.00000 0.00000 0.00000 2.10305 A56 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.571276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064254 6.675677 2 9 0 -1.752081 11.004200 3.035858 3 9 0 2.296319 9.258792 -0.100032 4 8 0 1.182300 8.323099 4.443765 5 7 0 1.088871 11.261549 5.002155 6 7 0 2.345389 11.047028 5.440321 7 7 0 2.230162 12.965980 4.247753 8 7 0 -0.469176 7.321268 6.504811 9 7 0 3.560768 4.031862 12.060185 10 6 0 2.985817 12.095768 4.963075 11 6 0 1.043353 12.403348 4.290514 12 6 0 0.041213 10.303139 5.229386 13 6 0 0.060704 9.131440 4.219258 14 6 0 -1.251239 8.299383 4.378403 15 6 0 -1.236367 7.070975 3.468121 16 6 0 -1.416648 7.872524 5.805722 17 6 0 -2.172765 7.350927 8.051042 18 6 0 -0.872586 7.022496 7.785897 19 6 0 2.813045 4.542573 11.337332 20 6 0 0.073905 6.393683 8.712181 21 6 0 -0.174362 6.353316 10.086974 22 6 0 0.717538 5.746431 10.949453 23 6 0 1.888251 5.170111 10.448217 24 6 0 2.150197 5.213591 9.076948 25 6 0 1.249505 5.820106 8.221401 26 6 0 0.169084 9.642182 2.794995 27 6 0 1.207096 9.216999 1.972981 28 6 0 1.289292 9.684022 0.674070 29 6 0 0.369483 10.570380 0.144975 30 6 0 -0.666688 11.007050 0.957916 31 6 0 -0.744661 10.537906 2.253332 32 1 0 4.037238 12.242230 5.144287 33 1 0 0.133738 12.770105 3.844118 34 1 0 1.064419 7.914933 5.314797 35 1 0 -2.087816 8.945207 4.109636 36 1 0 -2.732576 7.191857 8.956072 37 1 0 -1.064062 6.817165 10.490091 38 1 0 0.522152 5.721138 12.011691 39 1 0 3.056755 4.769691 8.691773 40 1 0 1.444450 5.849702 7.159630 41 1 0 1.945719 8.532841 2.358651 42 1 0 0.472469 10.911545 -0.874146 43 1 0 -1.409199 11.707142 0.604469 44 1 0 -0.910991 10.826155 5.183071 45 1 0 0.174149 9.901047 6.231361 46 1 0 -0.369855 6.454996 3.699070 47 1 0 -2.138623 6.477995 3.608786 48 1 0 -1.178045 7.372881 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818795 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664165 4.216763 4.771022 0.000000 5 N 5.382784 3.464616 5.612600 2.992493 0.000000 6 N 6.163571 4.751056 5.822002 3.125010 1.347904 7 N 7.502773 4.601688 5.714092 4.763694 2.185579 8 N 2.552343 5.219527 7.417945 2.824703 4.495697 9 N 9.330555 12.580873 13.296259 9.059894 10.401656 10 C 7.340832 5.230045 5.844561 4.213715 2.072644 11 C 6.332947 3.368417 5.543920 4.085490 1.346184 12 C 3.972974 2.918725 5.880379 2.416576 1.437975 13 C 3.996032 2.862491 4.865229 1.400641 2.491469 14 C 2.840366 3.060931 5.793272 2.434532 3.826174 15 C 3.749580 3.990372 5.477055 2.893034 5.031988 16 C 1.734581 4.194289 7.112369 2.968581 4.290551 17 C 1.713660 6.218959 9.489608 5.021357 5.935229 18 C 2.539399 6.260220 8.788109 4.133276 5.437472 19 C 8.174918 11.467671 12.382367 8.029506 9.394247 20 C 3.976434 7.537356 9.529064 4.813581 6.204076 21 C 4.692614 8.592913 10.877552 6.129142 7.179268 22 C 6.063022 9.816728 11.701297 7.012788 8.119407 23 C 6.751545 10.110968 11.320308 6.818588 8.210006 24 C 6.280716 9.233293 10.030053 5.663237 7.369406 25 C 4.968436 7.923017 9.064580 4.532109 6.324448 26 C 5.196107 2.367273 3.612935 2.342014 2.887891 27 C 6.352440 3.616700 2.342122 2.627632 3.656509 28 C 7.499001 4.070732 1.339461 4.009260 4.610974 29 C 7.723533 3.611985 2.343712 4.918388 4.958572 30 C 6.809029 2.344339 3.599315 4.772158 4.416178 31 C 5.508462 1.358186 4.052408 3.662861 3.382533 32 H 8.245925 6.284457 6.279696 4.899081 3.110435 33 H 6.276677 2.707031 5.706346 4.608136 2.128162 34 H 4.198877 4.761282 5.713484 0.969119 3.361276 35 H 2.833448 2.346310 6.086072 3.345492 4.031547 36 H 2.447653 7.109449 10.562907 6.080038 6.841001 37 H 4.415205 8.577309 11.375606 6.623597 7.382757 38 H 6.760814 10.660603 12.741919 8.029913 8.952704 39 H 7.103611 9.694502 9.900814 5.846867 7.722050 40 H 4.904707 7.334313 8.065374 3.682708 5.836885 41 H 6.510434 4.498883 2.587479 2.230359 3.894631 42 H 8.747239 4.499481 2.580169 5.956853 5.918899 43 H 7.236547 2.554085 4.496844 5.736533 5.077259 44 H 3.719144 2.312933 6.376099 3.345704 2.054689 45 H 3.612807 3.890828 6.708399 2.588781 2.049055 46 H 4.228103 4.800589 5.422447 2.540386 5.189303 47 H 3.536859 4.578667 6.415362 3.889746 5.936378 48 H 4.640889 3.726991 4.690221 3.248683 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789175 6.651579 0.000000 9 N 9.721744 11.942491 7.610705 0.000000 10 C 1.318245 1.356455 6.091779 10.757608 0.000000 11 C 2.203851 1.314115 5.746163 11.695596 2.078488 12 C 2.430451 3.584108 3.283102 9.918468 3.457620 13 C 3.221840 4.405798 2.963316 9.986805 4.230460 14 C 4.648973 5.823603 2.467781 10.018829 5.719006 15 C 5.703292 6.883003 3.142087 10.299140 6.731291 16 C 4.935981 6.455214 1.300119 8.868126 6.158534 17 C 6.394586 8.085765 2.300853 7.743567 7.658983 18 C 5.661620 7.580931 1.375931 6.846026 6.970917 19 C 8.792120 11.025229 6.468956 1.158634 9.884926 20 C 6.125220 8.232597 2.455165 5.380107 7.419488 21 C 7.069049 9.143608 3.722330 4.820157 8.319665 22 C 7.816441 9.966078 4.862433 3.501061 9.016424 23 C 7.734736 9.966856 5.073006 2.586768 8.902592 24 C 6.876928 9.133841 4.233121 3.505125 8.061425 25 C 6.021301 8.234991 2.855526 4.824524 7.281167 26 C 3.702383 4.172072 4.422301 11.350020 4.319102 27 C 4.082544 4.502900 5.190488 11.583485 4.515731 28 C 5.068558 4.942438 6.532408 12.913178 5.204833 29 C 5.672044 5.102334 7.190799 13.960973 5.690879 30 C 5.400571 4.801268 6.662735 13.776249 5.528780 31 C 4.468167 4.326989 5.338326 12.531549 4.866838 32 H 2.092486 2.143154 6.809894 10.745549 1.076928 33 H 3.226184 2.143895 6.093653 12.474181 3.137062 34 H 3.386245 5.292505 2.029898 8.173755 4.614635 35 H 5.083471 5.901748 3.315725 10.920563 6.032922 36 H 7.280698 8.951957 3.338923 7.695926 8.525983 37 H 7.417295 9.360909 4.060846 5.622470 8.649455 38 H 8.652872 10.755639 5.819698 3.476952 9.817766 39 H 7.105134 9.360113 4.870887 3.484914 8.220682 40 H 5.547964 7.729022 2.501252 5.639042 6.798089 41 H 3.997195 4.827250 4.948764 10.816051 4.534235 42 H 6.587768 5.791721 8.259890 14.972126 6.464708 43 H 6.157772 5.301240 7.411718 14.657556 6.201988 44 H 3.273984 3.914143 3.771794 10.651467 4.104319 45 H 2.579398 4.189952 2.672808 8.938217 3.785608 46 H 5.611707 7.032358 2.938107 9.551420 6.684052 47 H 6.658599 7.847835 3.447481 10.482976 7.723559 48 H 5.917149 6.798898 4.142327 11.246176 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417025 1.547132 0.000000 14 C 4.702702 2.531727 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373624 2.892302 2.506852 1.498937 2.477774 17 C 7.071913 4.645320 4.779245 3.903468 4.685977 18 C 6.696424 4.258332 4.247304 3.658530 4.333345 19 C 10.704263 8.841617 8.905058 8.891498 9.204077 20 C 7.523765 5.235912 5.261353 4.916232 5.447541 21 C 8.466680 6.264482 6.496408 6.126551 6.741817 22 C 9.421368 7.344397 7.562092 7.319314 7.844902 23 C 9.536817 7.549551 7.604734 7.516075 7.880245 24 C 8.707908 6.719751 6.581236 6.570252 6.810113 25 C 7.670296 5.523559 5.328726 5.212405 5.507985 26 C 3.259596 2.525762 1.516947 2.515473 3.006576 27 C 3.943424 3.625349 2.523350 3.559703 3.579298 28 C 4.531434 4.763603 3.792511 4.700384 4.584070 29 C 4.582507 5.102001 4.331937 5.070116 5.086049 30 C 3.997512 4.386579 3.831889 4.401464 4.703015 31 C 3.290438 3.087007 2.547868 3.127864 3.706359 32 H 3.117408 4.442469 5.132788 6.640829 7.573792 33 H 1.077581 2.830804 3.658681 4.710729 5.873554 34 H 4.603854 2.599572 1.920296 2.527234 3.068566 35 H 4.668585 2.762351 2.159361 1.090497 2.156212 36 H 7.948881 5.591258 5.831106 4.937208 5.689539 37 H 8.607055 6.406923 6.778223 6.291641 7.028668 38 H 10.224488 8.199128 8.518515 8.249810 8.826496 39 H 9.038671 7.190317 6.928532 7.044338 7.142362 40 H 7.165402 5.052526 4.618478 4.582893 4.722873 41 H 4.418958 3.873270 2.715412 3.788725 3.673370 42 H 5.406024 6.148922 5.411201 6.114231 6.043624 43 H 4.481813 5.046264 4.675635 5.087273 5.452011 44 H 2.665269 1.087375 2.178345 2.673544 4.141051 45 H 3.283886 1.087797 2.157248 2.833816 4.199328 46 H 6.142464 4.161616 2.760313 2.154088 1.087939 47 H 6.760144 4.691455 3.500070 2.167306 1.088796 48 H 5.807272 4.235997 2.801837 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718652 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306992 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193556 5.732097 10.294079 6.750918 27 C 4.835447 7.200591 6.552169 10.588693 7.394055 28 C 6.077623 8.476373 7.895285 11.935723 8.770105 29 C 6.520180 8.906953 8.515510 12.945050 9.535679 30 C 5.821419 8.120834 7.908248 12.713390 9.053191 31 C 4.491693 6.768291 6.556200 11.450780 7.717601 32 H 7.019736 8.422482 7.637415 9.956766 7.914757 33 H 5.498898 7.237794 7.041684 11.446363 8.022492 34 H 2.529526 4.276038 3.264165 7.120494 3.851953 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203985 6.591132 2.927951 37 H 4.814708 2.731865 2.718729 4.574226 2.152968 38 H 6.848464 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866958 4.619033 2.666451 3.396345 40 H 3.756429 4.016533 2.671388 4.586375 2.141197 41 H 4.860435 7.124756 6.299126 9.863631 6.960390 42 H 7.577932 9.966657 9.588025 13.970050 10.605074 43 H 6.461996 8.660895 8.591087 13.577657 9.806500 44 H 3.060608 4.679160 4.609121 9.551271 5.750778 45 H 2.612797 3.914379 3.434865 7.857988 4.297223 46 H 2.746479 4.795085 4.156555 8.493012 5.033087 47 H 2.700461 4.527341 4.398590 9.380581 5.563005 48 H 3.426835 5.714413 5.382094 10.168012 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382415 0.000000 26 C 8.006719 9.053887 9.029216 7.937264 6.724689 27 C 8.714700 9.636471 9.416523 8.208719 7.112203 28 C 10.091514 11.018849 10.782769 9.556897 8.479011 29 C 10.813082 11.837583 11.731426 10.566280 9.411067 30 C 10.258622 11.376336 11.430808 10.364251 9.128767 31 C 8.899550 10.035875 10.144042 9.126351 7.864615 32 H 8.766244 9.322863 9.097510 8.272153 7.647467 33 H 8.957866 10.007927 10.220193 9.410076 8.289030 34 H 5.171741 6.047485 5.879179 4.757094 3.587604 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920025 4.238645 5.259847 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304941 9.114515 8.760841 7.496316 6.497344 42 H 11.888734 12.904881 12.773582 11.589035 10.452536 43 H 10.959297 12.127316 12.268061 11.252485 9.987169 44 H 6.678112 7.855372 8.218780 7.485588 6.241772 45 H 5.251058 6.310032 6.565195 5.828755 4.665911 46 H 6.391703 7.365632 7.231939 6.067398 4.845295 47 H 6.770582 7.910641 8.043885 7.063533 5.760941 48 H 7.795471 8.883884 8.868134 7.746134 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219390 5.217175 5.837678 6.421887 6.417032 33 H 3.299365 4.156659 4.572572 4.310223 3.475515 34 H 3.183459 3.589355 4.971579 5.853323 5.616078 35 H 2.703267 3.936447 4.873790 4.939438 4.025437 36 H 7.237581 8.269569 9.538232 9.933409 9.099125 37 H 8.289504 9.135564 10.493399 11.097887 10.419952 38 H 10.022311 10.652037 12.034725 12.820195 12.310165 39 H 8.176294 8.266919 9.568601 10.673198 10.610429 40 H 5.921106 6.188405 7.535820 8.523247 8.337650 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373383 2.160341 1.079989 44 H 2.875980 4.168976 5.145562 5.204560 4.236077 45 H 3.446105 4.434941 5.672224 6.126194 5.453391 46 H 3.356481 3.618677 4.725464 5.487677 5.321958 47 H 3.999981 4.622968 5.535501 5.919138 5.450325 48 H 2.664992 3.048444 3.806716 4.220475 3.951939 31 32 33 34 35 31 C 0.000000 32 H 5.841995 0.000000 33 H 2.878350 4.148060 0.000000 34 H 4.418747 5.252830 5.157689 0.000000 35 H 2.790452 7.032578 4.431213 3.528522 0.000000 36 H 7.750779 9.266410 8.091024 5.310263 5.194024 37 H 9.043790 9.166909 9.002287 5.702561 6.803443 38 H 10.955896 10.101570 10.795742 7.067898 8.924630 39 H 9.443335 8.329756 9.800531 5.026521 8.055899 40 H 7.130444 7.186695 7.784765 2.795177 5.600135 41 H 3.357011 5.088595 4.841931 3.145997 4.416492 42 H 3.376704 7.120382 5.082420 6.901674 5.937982 43 H 2.127786 7.110552 3.742442 6.533516 4.513868 44 H 2.948581 5.147013 2.581317 3.520627 2.464781 45 H 4.132132 4.646108 3.732566 2.361635 3.245278 46 H 4.347505 7.416414 6.336817 2.607515 3.053049 47 H 4.501473 8.586351 6.694001 3.903171 2.518048 48 H 3.199110 7.636109 5.733042 3.698604 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297292 0.000000 38 H 4.700328 2.456139 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740899 4.280256 4.940613 2.472531 0.000000 41 H 8.198209 8.838701 10.154477 7.450109 5.522672 42 H 10.988247 12.176648 13.891997 11.657946 9.545080 43 H 9.585843 11.034334 13.026400 11.553244 9.242460 44 H 5.546334 6.652811 8.645528 8.045791 5.849784 45 H 4.817968 5.401878 7.141776 6.379174 4.346119 46 H 5.810463 6.836012 8.392490 6.285617 3.953929 47 H 5.427324 6.972953 8.846546 7.466392 5.083469 48 H 6.717024 8.086100 9.876456 7.999761 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625736 6.213786 4.689131 0.000000 45 H 4.473067 7.183197 6.118078 1.769820 0.000000 46 H 3.387631 6.440858 6.183999 4.647808 4.310882 47 H 4.739945 6.824284 6.074698 4.784553 4.893271 48 H 3.332817 5.111120 4.706340 4.428246 4.766204 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395156 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118474413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720448457 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000010 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000332 -0.000001621 -0.000001654 2 9 0.000000138 -0.000000537 -0.000000689 3 9 0.000002437 0.000001736 0.000001064 4 8 0.000000497 0.000000340 0.000000686 5 7 -0.000000894 0.000000400 0.000000724 6 7 -0.000001329 0.000000850 0.000001355 7 7 -0.000001221 0.000001013 0.000001596 8 7 -0.000000052 -0.000000840 -0.000000472 9 7 -0.000001338 0.000000518 0.000000843 10 6 -0.000001155 0.000001432 0.000001842 11 6 -0.000001416 0.000000625 0.000000972 12 6 -0.000001001 -0.000000263 0.000000047 13 6 0.000000661 0.000000358 0.000000034 14 6 0.000000356 -0.000000892 -0.000000804 15 6 0.000001744 -0.000000372 -0.000001007 16 6 0.000000298 -0.000000707 -0.000000784 17 6 -0.000000832 -0.000001696 -0.000001311 18 6 -0.000000271 -0.000000575 -0.000001019 19 6 -0.000001070 0.000000308 0.000000550 20 6 -0.000000631 -0.000000600 -0.000000423 21 6 -0.000001395 -0.000000858 -0.000000610 22 6 -0.000001325 -0.000000752 -0.000000105 23 6 -0.000001000 -0.000000044 0.000000343 24 6 -0.000000250 0.000000261 0.000000359 25 6 -0.000000067 -0.000000077 -0.000000074 26 6 0.000000745 0.000000281 -0.000000012 27 6 0.000001508 0.000000904 0.000000528 28 6 0.000001800 0.000001077 0.000000746 29 6 0.000001721 0.000000891 0.000000315 30 6 0.000001153 0.000000319 -0.000000393 31 6 0.000000494 -0.000000093 -0.000000096 32 1 -0.000001786 0.000001666 0.000002332 33 1 -0.000000963 0.000000086 0.000000600 34 1 0.000000461 0.000000446 0.000000031 35 1 0.000000418 -0.000000855 -0.000001173 36 1 -0.000001193 -0.000001918 -0.000001809 37 1 -0.000001583 -0.000001470 -0.000000969 38 1 -0.000001972 -0.000000877 -0.000000527 39 1 -0.000000083 0.000000843 0.000000837 40 1 0.000000349 0.000000257 0.000000365 41 1 0.000001407 0.000001257 0.000000737 42 1 0.000001982 0.000000958 0.000000544 43 1 0.000001016 -0.000000128 -0.000000299 44 1 -0.000000631 -0.000000518 -0.000000155 45 1 -0.000001014 -0.000000103 0.000000027 46 1 0.000001644 0.000000011 -0.000000701 47 1 0.000001934 -0.000000787 -0.000001565 48 1 0.000002044 -0.000000252 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000075 Search for a local minimum. Step number 26 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.32D-11 DEPred=-1.57D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 4.79D-05 DXMaxT set to 6.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 -1 1 0 1 0 Eigenvalues --- 0.00173 0.00255 0.00405 0.00512 0.00726 Eigenvalues --- 0.00837 0.01032 0.01128 0.01440 0.01659 Eigenvalues --- 0.01680 0.01828 0.01940 0.02028 0.02117 Eigenvalues --- 0.02154 0.02156 0.02179 0.02188 0.02190 Eigenvalues --- 0.02211 0.02213 0.02229 0.02255 0.02263 Eigenvalues --- 0.02285 0.02326 0.02359 0.02382 0.02491 Eigenvalues --- 0.02510 0.03362 0.03656 0.04399 0.04655 Eigenvalues --- 0.04808 0.04969 0.05287 0.05501 0.05580 Eigenvalues --- 0.05617 0.05732 0.05878 0.07111 0.07264 Eigenvalues --- 0.08002 0.08581 0.08784 0.09695 0.12927 Eigenvalues --- 0.15425 0.15778 0.15819 0.15938 0.15990 Eigenvalues --- 0.15995 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16019 0.16047 0.16107 0.16741 0.17542 Eigenvalues --- 0.19263 0.19534 0.21039 0.22040 0.22404 Eigenvalues --- 0.22851 0.23049 0.23308 0.23485 0.23750 Eigenvalues --- 0.23946 0.24533 0.24775 0.24984 0.25017 Eigenvalues --- 0.25038 0.25526 0.25665 0.26224 0.26827 Eigenvalues --- 0.27848 0.28866 0.29874 0.30292 0.31211 Eigenvalues --- 0.32690 0.34844 0.36050 0.36426 0.37849 Eigenvalues --- 0.39104 0.39500 0.40594 0.42117 0.42462 Eigenvalues --- 0.42910 0.44378 0.45311 0.45799 0.46168 Eigenvalues --- 0.46414 0.46922 0.47135 0.47315 0.47413 Eigenvalues --- 0.47982 0.48533 0.49130 0.49628 0.49796 Eigenvalues --- 0.50458 0.50760 0.51252 0.51932 0.52331 Eigenvalues --- 0.53081 0.54168 0.55067 0.58574 0.59371 Eigenvalues --- 0.60826 0.61994 0.62156 0.63073 0.63719 Eigenvalues --- 0.65017 0.66353 0.67812 0.67956 0.74812 Eigenvalues --- 0.78807 1.01868 1.38662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.65406694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72747408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92366 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 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1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92569 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.066833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905002 8.064245 6.675673 2 9 0 -1.752079 11.004204 3.035862 3 9 0 2.296310 9.258791 -0.100037 4 8 0 1.182299 8.323097 4.443763 5 7 0 1.088876 11.261546 5.002156 6 7 0 2.345394 11.047020 5.440320 7 7 0 2.230172 12.965974 4.247755 8 7 0 -0.469176 7.321269 6.504811 9 7 0 3.560773 4.031878 12.060191 10 6 0 2.985825 12.095759 4.963075 11 6 0 1.043361 12.403346 4.290517 12 6 0 0.041216 10.303138 5.229386 13 6 0 0.060705 9.131440 4.219258 14 6 0 -1.251239 8.299384 4.378403 15 6 0 -1.236369 7.070977 3.468119 16 6 0 -1.416648 7.872523 5.805722 17 6 0 -2.172770 7.350915 8.051038 18 6 0 -0.872589 7.022492 7.785896 19 6 0 2.813047 4.542584 11.337336 20 6 0 0.073903 6.393681 8.712181 21 6 0 -0.174368 6.353309 10.086973 22 6 0 0.717533 5.746428 10.949454 23 6 0 1.888252 5.170118 10.448220 24 6 0 2.150202 5.213602 9.076952 25 6 0 1.249508 5.820114 8.221403 26 6 0 0.169083 9.642182 2.794995 27 6 0 1.207092 9.216998 1.972978 28 6 0 1.289286 9.684022 0.674067 29 6 0 0.369478 10.570382 0.144975 30 6 0 -0.666691 11.007053 0.957918 31 6 0 -0.744662 10.537909 2.253334 32 1 0 4.037246 12.242217 5.144285 33 1 0 0.133746 12.770106 3.844122 34 1 0 1.064422 7.914934 5.314796 35 1 0 -2.087816 8.945209 4.109637 36 1 0 -2.732583 7.191840 8.956065 37 1 0 -1.064072 6.817151 10.490089 38 1 0 0.522144 5.721131 12.011691 39 1 0 3.056764 4.769710 8.691778 40 1 0 1.444457 5.849713 7.159633 41 1 0 1.945714 8.532838 2.358646 42 1 0 0.472462 10.911547 -0.874146 43 1 0 -1.409202 11.707147 0.604473 44 1 0 -0.910986 10.826157 5.183073 45 1 0 0.174152 9.901046 6.231360 46 1 0 -0.369859 6.454996 3.699069 47 1 0 -2.138626 6.477999 3.608781 48 1 0 -1.178044 7.372886 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664168 4.216764 4.771023 0.000000 5 N 5.382793 3.464616 5.612601 2.992492 0.000000 6 N 6.163579 4.751056 5.822003 3.125007 1.347904 7 N 7.502783 4.601690 5.714094 4.763692 2.185579 8 N 2.552343 5.219527 7.417946 2.824704 4.495696 9 N 9.330555 12.580868 13.296263 9.059894 10.401645 10 C 7.340841 5.230045 5.844563 4.213712 2.072644 11 C 6.332958 3.368419 5.543922 4.085489 1.346184 12 C 3.972982 2.918723 5.880379 2.416576 1.437975 13 C 3.996035 2.862491 4.865229 1.400641 2.491469 14 C 2.840365 3.060932 5.793271 2.434532 3.826174 15 C 3.749576 3.990373 5.477051 2.893033 5.031987 16 C 1.734581 4.194289 7.112369 2.968582 4.290553 17 C 1.713660 6.218962 9.489609 5.021361 5.935238 18 C 2.539399 6.260220 8.788111 4.133279 5.437474 19 C 8.174918 11.467667 12.382372 8.029506 9.394239 20 C 3.976433 7.537355 9.529067 4.813583 6.204076 21 C 4.692614 8.592913 10.877557 6.129146 7.179271 22 C 6.063022 9.816726 11.701302 7.012792 8.119407 23 C 6.751545 10.110965 11.320312 6.818589 8.210000 24 C 6.280716 9.233289 10.030056 5.663235 7.369396 25 C 4.968436 7.923014 9.064582 4.532108 6.324439 26 C 5.196109 2.367273 3.612935 2.342014 2.887891 27 C 6.352441 3.616700 2.342122 2.627632 3.656510 28 C 7.499001 4.070732 1.339461 4.009260 4.610976 29 C 7.723533 3.611985 2.343712 4.918388 4.958573 30 C 6.809030 2.344339 3.599315 4.772159 4.416180 31 C 5.508463 1.358186 4.052408 3.662861 3.382534 32 H 8.245933 6.284458 6.279698 4.899077 3.110434 33 H 6.276688 2.707033 5.706348 4.608137 2.128161 34 H 4.198882 4.761282 5.713485 0.969119 3.361272 35 H 2.833449 2.346311 6.086071 3.345492 4.031548 36 H 2.447652 7.109452 10.562908 6.080042 6.841012 37 H 4.415204 8.577310 11.375611 6.623603 7.382766 38 H 6.760813 10.660602 12.741924 8.029917 8.952706 39 H 7.103611 9.694497 9.900815 5.846863 7.722035 40 H 4.904708 7.334310 8.065375 3.682704 5.836872 41 H 6.510434 4.498882 2.587479 2.230360 3.894633 42 H 8.747238 4.499481 2.580169 5.956853 5.918901 43 H 7.236548 2.554084 4.496844 5.736533 5.077260 44 H 3.719155 2.312931 6.376099 3.345704 2.054689 45 H 3.612817 3.890826 6.708401 2.588782 2.049054 46 H 4.228098 4.800591 5.422446 2.540387 5.189303 47 H 3.536854 4.578666 6.415356 3.889746 5.936378 48 H 4.640886 3.726992 4.690213 3.248679 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789172 6.651578 0.000000 9 N 9.721731 11.942476 7.610704 0.000000 10 C 1.318245 1.356455 6.091777 10.757593 0.000000 11 C 2.203851 1.314115 5.746163 11.695584 2.078487 12 C 2.430450 3.584108 3.283101 9.918461 3.457620 13 C 3.221838 4.405798 2.963317 9.986803 4.230459 14 C 4.648972 5.823604 2.467782 10.018829 5.719005 15 C 5.703289 6.883003 3.142090 10.299145 6.731288 16 C 4.935981 6.455215 1.300119 8.868126 6.158534 17 C 6.394594 8.085774 2.300854 7.743567 7.658992 18 C 5.661622 7.580933 1.375931 6.846025 6.970919 19 C 8.792109 11.025217 6.468955 1.158634 9.884913 20 C 6.125218 8.232596 2.455165 5.380106 7.419486 21 C 7.069052 9.143611 3.722330 4.820157 8.319668 22 C 7.816441 9.966077 4.862432 3.501061 9.016423 23 C 7.734728 9.966848 5.073006 2.586768 8.902583 24 C 6.876914 9.133828 4.233120 3.505124 8.061410 25 C 6.021290 8.234981 2.855526 4.824523 7.281155 26 C 3.702383 4.172073 4.422302 11.350019 4.319102 27 C 4.082545 4.502902 5.190489 11.583486 4.515732 28 C 5.068559 4.942441 6.532409 12.913179 5.204835 29 C 5.672046 5.102337 7.190799 13.960973 5.690881 30 C 5.400572 4.801272 6.662736 13.776247 5.528782 31 C 4.468168 4.326992 5.338326 12.531546 4.866840 32 H 2.092486 2.143154 6.809890 10.745532 1.076928 33 H 3.226183 2.143895 6.093653 12.474171 3.137061 34 H 3.386238 5.292500 2.029901 8.173753 4.614629 35 H 5.083471 5.901750 3.315725 10.920562 6.032923 36 H 7.280709 8.951969 3.338923 7.695926 8.525995 37 H 7.417305 9.360919 4.060846 5.622469 8.649465 38 H 8.652875 10.755641 5.819697 3.476952 9.817769 39 H 7.105114 9.360093 4.870886 3.484914 8.220660 40 H 5.547947 7.729007 2.501251 5.639041 6.798071 41 H 3.997195 4.827251 4.948766 10.816055 4.534235 42 H 6.587769 5.791725 8.259891 14.972127 6.464712 43 H 6.157773 5.301244 7.411718 14.657553 6.201990 44 H 3.273984 3.914143 3.771794 10.651460 4.104318 45 H 2.579398 4.189952 2.672807 8.938210 3.785607 46 H 5.611705 7.032358 2.938109 9.551425 6.684051 47 H 6.658597 7.847834 3.447486 10.482986 7.723557 48 H 5.917143 6.798895 4.142329 11.246180 6.789011 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417026 1.547132 0.000000 14 C 4.702704 2.531727 1.561679 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892303 2.506853 1.498937 2.477774 17 C 7.071922 4.645328 4.779248 3.903468 4.685975 18 C 6.696427 4.258335 4.247305 3.658530 4.333346 19 C 10.704253 8.841611 8.905056 8.891498 9.204082 20 C 7.523765 5.235912 5.261354 4.916232 5.447543 21 C 8.466683 6.264485 6.496410 6.126551 6.741819 22 C 9.421368 7.344398 7.562094 7.319314 7.844905 23 C 9.536810 7.549547 7.604733 7.516075 7.880249 24 C 8.707897 6.719744 6.581234 6.570253 6.810118 25 C 7.670288 5.523553 5.328724 5.212406 5.507990 26 C 3.259597 2.525762 1.516947 2.515472 3.006574 27 C 3.943426 3.625350 2.523350 3.559702 3.579295 28 C 4.531436 4.763603 3.792511 4.700382 4.584066 29 C 4.582510 5.102001 4.331937 5.070115 5.086046 30 C 3.997515 4.386578 3.831889 4.401464 4.703013 31 C 3.290441 3.087006 2.547868 3.127863 3.706358 32 H 3.117407 4.442469 5.132786 6.640828 7.573788 33 H 1.077581 2.830804 3.658682 4.710732 5.873556 34 H 4.603851 2.599570 1.920296 2.527236 3.068569 35 H 4.668587 2.762352 2.159361 1.090497 2.156212 36 H 7.948893 5.591267 5.831110 4.937208 5.689535 37 H 8.607064 6.406930 6.778228 6.291641 7.028668 38 H 10.224490 8.199130 8.518517 8.249810 8.826498 39 H 9.038655 7.190307 6.928527 7.044338 7.142369 40 H 7.165390 5.052517 4.618474 4.582893 4.722879 41 H 4.418959 3.873271 2.715412 3.788724 3.673366 42 H 5.406027 6.148922 5.411201 6.114230 6.043620 43 H 4.481816 5.046263 4.675635 5.087273 5.452009 44 H 2.665269 1.087374 2.178346 2.673546 4.141052 45 H 3.283886 1.087797 2.157248 2.833816 4.199328 46 H 6.142465 4.161617 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807270 4.235995 2.801834 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193558 5.732098 10.294078 6.750919 27 C 4.835447 7.200593 6.552171 10.588694 7.394058 28 C 6.077622 8.476374 7.895287 11.935726 8.770107 29 C 6.520180 8.906954 8.515511 12.945050 9.535681 30 C 5.821419 8.120835 7.908249 12.713389 9.053191 31 C 4.491693 6.768293 6.556200 11.450778 7.717601 32 H 7.019736 8.422490 7.637415 9.956751 7.914754 33 H 5.498901 7.237803 7.041687 11.446355 8.022492 34 H 2.529529 4.276044 3.264169 7.120493 3.851956 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814708 2.731864 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397059 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756429 4.016533 2.671388 4.586374 2.141196 41 H 4.860435 7.124758 6.299128 9.863634 6.960393 42 H 7.577931 9.966657 9.588026 13.970051 10.605075 43 H 6.461995 8.660896 8.591087 13.577654 9.806500 44 H 3.060611 4.679169 4.609124 9.551266 5.750778 45 H 2.612799 3.914388 3.434868 7.857981 4.297223 46 H 2.746478 4.795081 4.156555 8.493017 5.033088 47 H 2.700463 4.527339 4.398593 9.380590 5.563011 48 H 3.426835 5.714411 5.382094 10.168015 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006721 9.053888 9.029217 7.937263 6.724688 27 C 8.714704 9.636474 9.416525 8.208720 7.112203 28 C 10.091518 11.018853 10.782771 9.556898 8.479012 29 C 10.813084 11.837586 11.731427 10.566280 9.411067 30 C 10.258624 11.376337 11.430808 10.364250 9.128766 31 C 8.899551 10.035876 10.144041 9.126349 7.864614 32 H 8.766247 9.322862 9.097499 8.272136 7.647454 33 H 8.957868 10.007927 10.220187 9.410067 8.289023 34 H 5.171745 6.047489 5.879179 4.757092 3.587603 35 H 6.790270 8.055139 8.380814 7.520631 6.149030 36 H 2.920026 4.238646 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304946 9.114521 8.760844 7.496318 6.497345 42 H 11.888736 12.904884 12.773584 11.589035 10.452536 43 H 10.959297 12.127316 12.268060 11.252483 9.987167 44 H 6.678114 7.855372 8.218776 7.485582 6.241767 45 H 5.251062 6.310033 6.565190 5.828747 4.665905 46 H 6.391704 7.365634 7.231944 6.067404 4.845300 47 H 6.770586 7.910646 8.043894 7.063543 5.760951 48 H 7.795472 8.883885 8.868137 7.746138 6.474179 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219390 5.217175 5.837679 6.421889 6.417034 33 H 3.299367 4.156660 4.572574 4.310225 3.475518 34 H 3.183460 3.589355 4.971579 5.853324 5.616079 35 H 2.703266 3.936445 4.873788 4.939436 4.025436 36 H 7.237584 8.269571 9.538233 9.933410 9.099127 37 H 8.289508 9.135569 10.493404 11.097891 10.419955 38 H 10.022314 10.652042 12.034730 12.820198 12.310166 39 H 8.176291 8.266918 9.568601 10.673197 10.610427 40 H 5.921104 6.188404 7.535819 8.523246 8.337648 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875980 4.168976 5.145562 5.204560 4.236076 45 H 3.446105 4.434942 5.672225 6.126194 5.453390 46 H 3.356481 3.618676 4.725464 5.487678 5.321959 47 H 3.999978 4.622964 5.535495 5.919133 5.450321 48 H 2.664988 3.048436 3.806709 4.220470 3.951936 31 32 33 34 35 31 C 0.000000 32 H 5.841996 0.000000 33 H 2.878353 4.148060 0.000000 34 H 4.418748 5.252822 5.157687 0.000000 35 H 2.790451 7.032578 4.431216 3.528523 0.000000 36 H 7.750781 9.266421 8.091036 5.310268 5.194024 37 H 9.043793 9.166919 9.002295 5.702567 6.803443 38 H 10.955896 10.101572 10.795743 7.067902 8.924629 39 H 9.443332 8.329731 9.800517 5.026516 8.055899 40 H 7.130441 7.186675 7.784755 2.795172 5.600135 41 H 3.357011 5.088594 4.841932 3.145998 4.416490 42 H 3.376704 7.120385 5.082422 6.901674 5.937980 43 H 2.127786 7.110554 3.742445 6.533516 4.513867 44 H 2.948580 5.147012 2.581316 3.520626 2.464784 45 H 4.132131 4.646107 3.732566 2.361634 3.245279 46 H 4.347506 7.416411 6.336819 2.607519 3.053048 47 H 4.501470 8.586349 6.694002 3.903176 2.518047 48 H 3.199107 7.636103 5.733042 3.698604 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297292 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198211 8.838708 10.154483 7.450109 5.522671 42 H 10.988247 12.176651 13.892000 11.657945 9.545080 43 H 9.585845 11.034336 13.026400 11.553241 9.242457 44 H 5.546345 6.652817 8.645529 8.045782 5.849777 45 H 4.817979 5.401886 7.141779 6.379162 4.346109 46 H 5.810457 6.836010 8.392491 6.285625 3.953937 47 H 5.427320 6.972954 8.846550 7.466404 5.083481 48 H 6.717021 8.086100 9.876457 7.999766 5.623576 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625737 6.213785 4.689130 0.000000 45 H 4.473069 7.183197 6.118077 1.769820 0.000000 46 H 3.387630 6.440858 6.184000 4.647810 4.310883 47 H 4.739940 6.824277 6.074694 4.784556 4.893272 48 H 3.332808 5.111114 4.706338 4.428246 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117440845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719414943 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000001 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000321 -0.000001661 -0.000001655 2 9 0.000000096 -0.000000554 -0.000000709 3 9 0.000002422 0.000001724 0.000001070 4 8 0.000000534 0.000000501 0.000000478 5 7 -0.000000978 0.000000359 0.000000665 6 7 -0.000001255 0.000000970 0.000001391 7 7 -0.000001283 0.000000982 0.000001594 8 7 0.000000077 -0.000000610 -0.000000608 9 7 -0.000001291 0.000000454 0.000000889 10 6 -0.000001230 0.000001386 0.000001840 11 6 -0.000001261 0.000000515 0.000001004 12 6 -0.000000796 -0.000000200 0.000000115 13 6 0.000000400 0.000000209 -0.000000014 14 6 0.000000553 -0.000000689 -0.000000805 15 6 0.000001626 -0.000000384 -0.000000957 16 6 0.000000137 -0.000000818 -0.000000976 17 6 -0.000000809 -0.000001516 -0.000001387 18 6 -0.000000468 -0.000000815 -0.000000861 19 6 -0.000000940 0.000000244 0.000000689 20 6 -0.000000643 -0.000000565 -0.000000428 21 6 -0.000001357 -0.000000887 -0.000000588 22 6 -0.000001457 -0.000000645 -0.000000164 23 6 -0.000001020 -0.000000063 0.000000302 24 6 -0.000000240 0.000000243 0.000000329 25 6 -0.000000127 -0.000000015 -0.000000023 26 6 0.000000822 0.000000271 0.000000077 27 6 0.000001438 0.000000920 0.000000574 28 6 0.000001834 0.000001134 0.000000688 29 6 0.000001682 0.000000855 0.000000309 30 6 0.000001121 0.000000223 -0.000000203 31 6 0.000000614 -0.000000011 -0.000000168 32 1 -0.000001599 0.000001715 0.000002379 33 1 -0.000001097 0.000000129 0.000000516 34 1 0.000000364 0.000000384 0.000000171 35 1 0.000000442 -0.000000864 -0.000001127 36 1 -0.000001126 -0.000001899 -0.000001746 37 1 -0.000001670 -0.000001401 -0.000000955 38 1 -0.000001962 -0.000000886 -0.000000369 39 1 0.000000066 0.000000745 0.000000786 40 1 0.000000364 0.000000242 0.000000174 41 1 0.000001507 0.000001212 0.000000798 42 1 0.000002026 0.000000992 0.000000458 43 1 0.000000950 -0.000000066 -0.000000364 44 1 -0.000000819 -0.000000537 -0.000000238 45 1 -0.000001009 -0.000000192 0.000000133 46 1 0.000001779 -0.000000064 -0.000000673 47 1 0.000001880 -0.000000822 -0.000001538 48 1 0.000002026 -0.000000245 -0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000994 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 0.000000038 Search for a local minimum. Step number 27 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 2.73D-11 DEPred=-4.07D-12 R=-6.71D+00 Trust test=-6.71D+00 RLast= 2.11D-05 DXMaxT set to 3.00D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 ITU= -1 1 -1 1 0 1 0 Eigenvalues --- 0.00206 0.00279 0.00319 0.00602 0.00728 Eigenvalues --- 0.00869 0.01100 0.01179 0.01487 0.01586 Eigenvalues --- 0.01662 0.01854 0.01992 0.02063 0.02118 Eigenvalues --- 0.02155 0.02159 0.02179 0.02188 0.02191 Eigenvalues --- 0.02213 0.02223 0.02254 0.02261 0.02272 Eigenvalues --- 0.02324 0.02339 0.02368 0.02401 0.02491 Eigenvalues --- 0.02519 0.03401 0.03721 0.04609 0.04698 Eigenvalues --- 0.04827 0.04883 0.05309 0.05496 0.05562 Eigenvalues --- 0.05613 0.05731 0.05865 0.06974 0.07270 Eigenvalues --- 0.08085 0.08700 0.08871 0.09476 0.12904 Eigenvalues --- 0.15328 0.15643 0.15832 0.15929 0.15981 Eigenvalues --- 0.15991 0.15997 0.16003 0.16005 0.16012 Eigenvalues --- 0.16014 0.16047 0.16113 0.16926 0.17502 Eigenvalues --- 0.19308 0.19533 0.21911 0.22033 0.22393 Eigenvalues --- 0.22799 0.23025 0.23298 0.23491 0.23743 Eigenvalues --- 0.23983 0.24334 0.24792 0.24889 0.25027 Eigenvalues --- 0.25044 0.25144 0.25689 0.26067 0.26845 Eigenvalues --- 0.27804 0.28990 0.29781 0.30353 0.31434 Eigenvalues --- 0.33532 0.34690 0.35901 0.36859 0.37317 Eigenvalues --- 0.38453 0.39378 0.40247 0.42219 0.42480 Eigenvalues --- 0.42902 0.44241 0.45225 0.45909 0.46249 Eigenvalues --- 0.46467 0.47005 0.47163 0.47329 0.47496 Eigenvalues --- 0.48065 0.48535 0.49125 0.49764 0.49798 Eigenvalues --- 0.50459 0.50641 0.51476 0.52000 0.52402 Eigenvalues --- 0.53420 0.54287 0.55055 0.58598 0.59468 Eigenvalues --- 0.60935 0.62001 0.62507 0.63067 0.63727 Eigenvalues --- 0.65043 0.66417 0.67765 0.67852 0.74790 Eigenvalues --- 0.78773 0.99193 1.38511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.85554316D-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= 2.06173251D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 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-0.00000 -0.00000 3.13457 D102 -0.01706 0.00000 0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.477991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064251 6.675675 2 9 0 -1.752084 11.004201 3.035858 3 9 0 2.296311 9.258792 -0.100036 4 8 0 1.182300 8.323103 4.443765 5 7 0 1.088873 11.261548 5.002159 6 7 0 2.345386 11.047023 5.440335 7 7 0 2.230177 12.965972 4.247760 8 7 0 -0.469176 7.321266 6.504810 9 7 0 3.560774 4.031875 12.060187 10 6 0 2.985823 12.095759 4.963091 11 6 0 1.043365 12.403345 4.290515 12 6 0 0.041210 10.303141 5.229385 13 6 0 0.060704 9.131443 4.219258 14 6 0 -1.251239 8.299383 4.378402 15 6 0 -1.236362 7.070976 3.468119 16 6 0 -1.416647 7.872523 5.805722 17 6 0 -2.172767 7.350921 8.051040 18 6 0 -0.872587 7.022494 7.785896 19 6 0 2.813048 4.542581 11.337333 20 6 0 0.073904 6.393681 8.712180 21 6 0 -0.174362 6.353318 10.086973 22 6 0 0.717539 5.746435 10.949453 23 6 0 1.888252 5.170115 10.448217 24 6 0 2.150197 5.213591 9.076948 25 6 0 1.249503 5.820104 8.221400 26 6 0 0.169081 9.642184 2.794994 27 6 0 1.207091 9.217001 1.972978 28 6 0 1.289285 9.684022 0.674067 29 6 0 0.369475 10.570379 0.144973 30 6 0 -0.666695 11.007049 0.957914 31 6 0 -0.744667 10.537906 2.253331 32 1 0 4.037242 12.242218 5.144310 33 1 0 0.133754 12.770104 3.844110 34 1 0 1.064424 7.914941 5.314798 35 1 0 -2.087817 8.945205 4.109635 36 1 0 -2.732580 7.191849 8.956067 37 1 0 -1.064061 6.817167 10.490090 38 1 0 0.522154 5.721145 12.011691 39 1 0 3.056754 4.769691 8.691773 40 1 0 1.444447 5.849697 7.159629 41 1 0 1.945714 8.532843 2.358648 42 1 0 0.472458 10.911543 -0.874149 43 1 0 -1.409208 11.707140 0.604468 44 1 0 -0.910991 10.826162 5.183068 45 1 0 0.174142 9.901050 6.231360 46 1 0 -0.369852 6.454996 3.699072 47 1 0 -2.138619 6.477996 3.608777 48 1 0 -1.178034 7.372884 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818795 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664166 4.216764 4.771023 0.000000 5 N 5.382786 3.464622 5.612604 2.992488 0.000000 6 N 6.163566 4.751064 5.822018 3.125006 1.347904 7 N 7.502778 4.601701 5.714095 4.763685 2.185579 8 N 2.552343 5.219530 7.417945 2.824705 4.495698 9 N 9.330554 12.580871 13.296261 9.059893 10.401645 10 C 7.340831 5.230057 5.844575 4.213707 2.072644 11 C 6.332955 3.368428 5.543917 4.085482 1.346184 12 C 3.972976 2.918724 5.880380 2.416575 1.437975 13 C 3.996033 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749581 3.990373 5.477048 2.893032 5.031987 16 C 1.734580 4.194290 7.112368 2.968582 4.290551 17 C 1.713660 6.218961 9.489608 5.021359 5.935231 18 C 2.539399 6.260221 8.788109 4.133278 5.437471 19 C 8.174917 11.467670 12.382369 8.029506 9.394239 20 C 3.976433 7.537358 9.529066 4.813583 6.204075 21 C 4.692614 8.592913 10.877553 6.129143 7.179263 22 C 6.063022 9.816727 11.701298 7.012789 8.119400 23 C 6.751544 10.110968 11.320310 6.818589 8.210000 24 C 6.280715 9.233295 10.030057 5.663239 7.369402 25 C 4.968436 7.923020 9.064584 4.532113 6.324447 26 C 5.196107 2.367273 3.612935 2.342014 2.887895 27 C 6.352439 3.616700 2.342122 2.627632 3.656513 28 C 7.498999 4.070732 1.339461 4.009260 4.610980 29 C 7.723531 3.611985 2.343712 4.918388 4.958579 30 C 6.809027 2.344339 3.599315 4.772159 4.416187 31 C 5.508460 1.358186 4.052409 3.662861 3.382541 32 H 8.245920 6.284469 6.279715 4.899073 3.110434 33 H 6.276690 2.707041 5.706334 4.608128 2.128161 34 H 4.198881 4.761283 5.713484 0.969118 3.361268 35 H 2.833448 2.346312 6.086070 3.345492 4.031551 36 H 2.447652 7.109450 10.562907 6.080041 6.841004 37 H 4.415205 8.577308 11.375606 6.623597 7.382752 38 H 6.760813 10.660601 12.741919 8.029912 8.952696 39 H 7.103610 9.694504 9.900818 5.846870 7.722046 40 H 4.904707 7.334318 8.065379 3.682714 5.836886 41 H 6.510432 4.498882 2.587479 2.230360 3.894632 42 H 8.747235 4.499481 2.580170 5.956853 5.918907 43 H 7.236546 2.554084 4.496844 5.736534 5.077268 44 H 3.719153 2.312931 6.376098 3.345704 2.054688 45 H 3.612805 3.890825 6.708403 2.588782 2.049054 46 H 4.228101 4.800592 5.422446 2.540387 5.189302 47 H 3.536864 4.578666 6.415351 3.889747 5.936378 48 H 4.640891 3.726992 4.690208 3.248676 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789168 6.651578 0.000000 9 N 9.721723 11.942470 7.610703 0.000000 10 C 1.318245 1.356455 6.091774 10.757582 0.000000 11 C 2.203851 1.314115 5.746165 11.695583 2.078488 12 C 2.430450 3.584108 3.283106 9.918466 3.457620 13 C 3.221840 4.405796 2.963319 9.986804 4.230459 14 C 4.648972 5.823605 2.467782 10.018828 5.719006 15 C 5.703290 6.883002 3.142087 10.299140 6.731288 16 C 4.935975 6.455214 1.300119 8.868125 6.158530 17 C 6.394580 8.085768 2.300854 7.743567 7.658980 18 C 5.661611 7.580929 1.375931 6.846025 6.970910 19 C 8.792102 11.025212 6.468954 1.158634 9.884904 20 C 6.125209 8.232592 2.455164 5.380106 7.419477 21 C 7.069034 9.143600 3.722329 4.820156 8.319650 22 C 7.816425 9.966066 4.862431 3.501061 9.016405 23 C 7.734720 9.966843 5.073005 2.586768 8.902574 24 C 6.876916 9.133831 4.233120 3.505124 8.061410 25 C 6.021293 8.234984 2.855526 4.824523 7.281156 26 C 3.702393 4.172075 4.422303 11.350020 4.319110 27 C 4.082556 4.502901 5.190489 11.583485 4.515740 28 C 5.068574 4.942444 6.532409 12.913178 5.204848 29 C 5.672062 5.102346 7.190800 13.960972 5.690898 30 C 5.400587 4.801284 6.662737 13.776248 5.528799 31 C 4.468179 4.327001 5.338328 12.531548 4.866853 32 H 2.092486 2.143153 6.809885 10.745516 1.076927 33 H 3.226183 2.143895 6.093659 12.474174 3.137061 34 H 3.386232 5.292492 2.029903 8.173753 4.614620 35 H 5.083473 5.901756 3.315726 10.920562 6.032927 36 H 7.280692 8.951961 3.338923 7.695927 8.525980 37 H 7.417279 9.360902 4.060845 5.622469 8.649440 38 H 8.652853 10.755626 5.819696 3.476952 9.817746 39 H 7.105124 9.360101 4.870885 3.484914 8.220667 40 H 5.547960 7.729019 2.501252 5.639041 6.798082 41 H 3.997204 4.827245 4.948765 10.816053 4.534239 42 H 6.587786 5.791736 8.259891 14.972126 6.464730 43 H 6.157787 5.301259 7.411719 14.657555 6.202009 44 H 3.273982 3.914144 3.771803 10.651468 4.104318 45 H 2.579394 4.189952 2.672811 8.938217 3.785605 46 H 5.611704 7.032355 2.938104 9.551418 6.684048 47 H 6.658597 7.847834 3.447484 10.482982 7.723557 48 H 5.917144 6.798893 4.142325 11.246173 6.789011 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506853 1.498937 2.477775 17 C 7.071919 4.645324 4.779247 3.903468 4.685977 18 C 6.696427 4.258336 4.247305 3.658529 4.333345 19 C 10.704253 8.841616 8.905057 8.891496 9.204077 20 C 7.523765 5.235915 5.261355 4.916232 5.447541 21 C 8.466677 6.264483 6.496408 6.126550 6.741818 22 C 9.421363 7.344397 7.562092 7.319313 7.844903 23 C 9.536810 7.549552 7.604734 7.516074 7.880245 24 C 8.707904 6.719754 6.581238 6.570252 6.810112 25 C 7.670295 5.523563 5.328729 5.212405 5.507984 26 C 3.259596 2.525762 1.516947 2.515473 3.006572 27 C 3.943422 3.625350 2.523350 3.559701 3.579292 28 C 4.531434 4.763604 3.792511 4.700382 4.584063 29 C 4.582512 5.102002 4.331937 5.070114 5.086043 30 C 3.997521 4.386579 3.831889 4.401464 4.703012 31 C 3.290446 3.087007 2.547868 3.127863 3.706357 32 H 3.117407 4.442468 5.132787 6.640828 7.573788 33 H 1.077581 2.830804 3.658678 4.710734 5.873555 34 H 4.603844 2.599570 1.920296 2.527237 3.068569 35 H 4.668593 2.762352 2.159362 1.090497 2.156212 36 H 7.948889 5.591262 5.831108 4.937208 5.689538 37 H 8.607054 6.406923 6.778223 6.291640 7.028669 38 H 10.224482 8.199126 8.518514 8.249808 8.826496 39 H 9.038666 7.190320 6.928534 7.044338 7.142361 40 H 7.165403 5.052533 4.618483 4.582894 4.722871 41 H 4.418952 3.873271 2.715411 3.788723 3.673363 42 H 5.406030 6.148923 5.411200 6.114229 6.043617 43 H 4.481825 5.046264 4.675635 5.087272 5.452008 44 H 2.665271 1.087374 2.178347 2.673550 4.141055 45 H 3.283886 1.087797 2.157248 2.833814 4.199327 46 H 6.142463 4.161616 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235993 2.801832 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687405 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193557 5.732098 10.294079 6.750920 27 C 4.835447 7.200592 6.552170 10.588694 7.394057 28 C 6.077622 8.476373 7.895286 11.935724 8.770106 29 C 6.520179 8.906952 8.515510 12.945050 9.535681 30 C 5.821419 8.120834 7.908249 12.713390 9.053192 31 C 4.491693 6.768291 6.556200 11.450779 7.717603 32 H 7.019730 8.422474 7.637403 9.956736 7.914741 33 H 5.498905 7.237806 7.041691 11.446359 8.022496 34 H 2.529530 4.276043 3.264169 7.120493 3.851956 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731866 2.718729 4.574225 2.152968 38 H 6.848462 5.060191 4.636395 2.663074 3.397058 39 H 6.161832 5.866956 4.619032 2.666451 3.396344 40 H 3.756429 4.016532 2.671388 4.586374 2.141196 41 H 4.860434 7.124756 6.299127 9.863632 6.960392 42 H 7.577930 9.966656 9.588025 13.970051 10.605075 43 H 6.461995 8.660895 8.591087 13.577656 9.806501 44 H 3.060615 4.679170 4.609130 9.551273 5.750785 45 H 2.612795 3.914381 3.434867 7.857988 4.297226 46 H 2.746477 4.795082 4.156552 8.493010 5.033083 47 H 2.700466 4.527346 4.398594 9.380587 5.563010 48 H 3.426836 5.714414 5.382093 10.168009 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006719 9.053887 9.029217 7.937267 6.724692 27 C 8.714701 9.636472 9.416524 8.208722 7.112206 28 C 10.091515 11.018850 10.782770 9.556900 8.479014 29 C 10.813082 11.837583 11.731427 10.566283 9.411070 30 C 10.258622 11.376336 11.430809 10.364253 9.128770 31 C 8.899549 10.035875 10.144042 9.126353 7.864618 32 H 8.766224 9.322838 9.097485 8.272133 7.647452 33 H 8.957869 10.007928 10.220191 9.410075 8.289032 34 H 5.171742 6.047486 5.879180 4.757097 3.587608 35 H 6.790270 8.055139 8.380814 7.520632 6.149030 36 H 2.920028 4.238648 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139818 1.079924 41 H 8.304942 9.114517 8.760843 7.496319 6.497348 42 H 11.888733 12.904881 12.773583 11.589037 10.452538 43 H 10.959296 12.127315 12.268061 11.252487 9.987171 44 H 6.678116 7.855376 8.218784 7.485594 6.241779 45 H 5.251058 6.310033 6.565196 5.828759 4.665917 46 H 6.391700 7.365630 7.231937 6.067395 4.845291 47 H 6.770589 7.910647 8.043891 7.063537 5.760944 48 H 7.795470 8.883882 8.868131 7.746130 6.474173 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219400 5.217186 5.837697 6.421910 6.417054 33 H 3.299360 4.156649 4.572562 4.310217 3.475516 34 H 3.183460 3.589355 4.971579 5.853323 5.616079 35 H 2.703266 3.936444 4.873787 4.939435 4.025435 36 H 7.237582 8.269569 9.538231 9.933408 9.099125 37 H 8.289503 9.135564 10.493399 11.097886 10.419951 38 H 10.022310 10.652037 12.034725 12.820194 12.310163 39 H 8.176297 8.266923 9.568605 10.673202 10.610432 40 H 5.921111 6.188410 7.535824 8.523251 8.337654 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168975 5.145561 5.204558 4.236075 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356482 3.618676 4.725463 5.487677 5.321959 47 H 3.999975 4.622960 5.535491 5.919128 5.450317 48 H 2.664984 3.048431 3.806703 4.220465 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842010 0.000000 33 H 2.878351 4.148060 0.000000 34 H 4.418748 5.252813 5.157681 0.000000 35 H 2.790451 7.032581 4.431223 3.528524 0.000000 36 H 7.750779 9.266402 8.091038 5.310268 5.194024 37 H 9.043789 9.166888 9.002292 5.702561 6.803443 38 H 10.955894 10.101542 10.795742 7.067897 8.924629 39 H 9.443338 8.329736 9.800528 5.026523 8.055899 40 H 7.130448 7.186683 7.784768 2.795184 5.600137 41 H 3.357011 5.088601 4.841919 3.145997 4.416489 42 H 3.376704 7.120409 5.082414 6.901674 5.937979 43 H 2.127786 7.110576 3.742446 6.533516 4.513867 44 H 2.948579 5.147011 2.581320 3.520628 2.464788 45 H 4.132131 4.646104 3.732567 2.361635 3.245276 46 H 4.347506 7.416409 6.336816 2.607519 3.053048 47 H 4.501467 8.586348 6.694003 3.903178 2.518046 48 H 3.199105 7.636103 5.733038 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.700330 2.456137 0.000000 39 H 6.281169 4.940366 4.283843 0.000000 40 H 4.740898 4.280255 4.940612 2.472531 0.000000 41 H 8.198210 8.838702 10.154477 7.450114 5.522677 42 H 10.988245 12.176647 13.891996 11.657949 9.545085 43 H 9.585842 11.034332 13.026397 11.553247 9.242463 44 H 5.546344 6.652815 8.645530 8.045796 5.849794 45 H 4.817970 5.401876 7.141775 6.379179 4.346127 46 H 5.810459 6.836009 8.392487 6.285614 3.953926 47 H 5.427327 6.972960 8.846552 7.466394 5.083471 48 H 6.717024 8.086100 9.876454 7.999757 5.623568 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940527 2.521894 0.000000 44 H 4.625736 6.213783 4.689129 0.000000 45 H 4.473071 7.183198 6.118077 1.769819 0.000000 46 H 3.387629 6.440857 6.184000 4.647813 4.310881 47 H 4.739936 6.824272 6.074690 4.784560 4.893271 48 H 3.332802 5.111110 4.706336 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116782666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718756814 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000002 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000363 -0.000001597 -0.000001705 2 9 0.000000015 -0.000000528 -0.000000621 3 9 0.000002394 0.000001697 0.000001068 4 8 0.000000619 0.000000733 -0.000000018 5 7 -0.000000966 0.000000287 0.000000823 6 7 -0.000001194 0.000001005 0.000001185 7 7 -0.000001237 0.000001038 0.000001724 8 7 0.000000125 -0.000000323 -0.000000564 9 7 -0.000001258 0.000000397 0.000000933 10 6 -0.000001415 0.000001321 0.000001823 11 6 -0.000001175 0.000000322 0.000000973 12 6 -0.000000661 0.000000038 0.000000246 13 6 0.000000207 0.000000054 -0.000000067 14 6 0.000000837 -0.000000492 -0.000000851 15 6 0.000001533 -0.000000327 -0.000000914 16 6 0.000000003 -0.000001005 -0.000001137 17 6 -0.000000722 -0.000001508 -0.000001494 18 6 -0.000000561 -0.000001022 -0.000000723 19 6 -0.000000726 0.000000152 0.000000885 20 6 -0.000000643 -0.000000527 -0.000000508 21 6 -0.000001313 -0.000000938 -0.000000626 22 6 -0.000001620 -0.000000563 -0.000000230 23 6 -0.000001074 -0.000000053 0.000000191 24 6 -0.000000246 0.000000289 0.000000257 25 6 -0.000000263 0.000000073 0.000000085 26 6 0.000000897 0.000000242 0.000000192 27 6 0.000001365 0.000000914 0.000000599 28 6 0.000001781 0.000001235 0.000000674 29 6 0.000001709 0.000000794 0.000000293 30 6 0.000001075 0.000000167 -0.000000026 31 6 0.000000839 -0.000000022 -0.000000327 32 1 -0.000001407 0.000001753 0.000002396 33 1 -0.000001260 0.000000211 0.000000439 34 1 0.000000261 0.000000199 0.000000557 35 1 0.000000406 -0.000000854 -0.000001088 36 1 -0.000001093 -0.000001925 -0.000001644 37 1 -0.000001814 -0.000001350 -0.000000927 38 1 -0.000001972 -0.000000925 -0.000000171 39 1 0.000000249 0.000000682 0.000000746 40 1 0.000000410 0.000000261 -0.000000002 41 1 0.000001570 0.000001167 0.000000841 42 1 0.000002079 0.000001025 0.000000372 43 1 0.000000896 0.000000007 -0.000000410 44 1 -0.000001021 -0.000000586 -0.000000355 45 1 -0.000000984 -0.000000249 0.000000192 46 1 0.000001935 -0.000000149 -0.000000638 47 1 0.000001765 -0.000000879 -0.000001501 48 1 0.000002019 -0.000000239 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002396 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000069 Search for a local minimum. Step number 28 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 9.55D-12 DEPred=-3.48D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 3.18D-05 DXMaxT set to 1.50D-01 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00162 0.00220 0.00325 0.00691 0.00774 Eigenvalues --- 0.00943 0.01022 0.01149 0.01460 0.01660 Eigenvalues --- 0.01744 0.01856 0.02022 0.02055 0.02116 Eigenvalues --- 0.02155 0.02164 0.02181 0.02187 0.02192 Eigenvalues --- 0.02211 0.02223 0.02256 0.02264 0.02274 Eigenvalues --- 0.02319 0.02348 0.02370 0.02460 0.02485 Eigenvalues --- 0.02559 0.03406 0.03473 0.04598 0.04725 Eigenvalues --- 0.04807 0.05092 0.05299 0.05450 0.05593 Eigenvalues --- 0.05636 0.05733 0.05883 0.07082 0.07279 Eigenvalues --- 0.07992 0.08150 0.08717 0.09458 0.12815 Eigenvalues --- 0.14861 0.15670 0.15814 0.15954 0.15982 Eigenvalues --- 0.15993 0.15998 0.16005 0.16007 0.16014 Eigenvalues --- 0.16019 0.16047 0.16121 0.16858 0.17373 Eigenvalues --- 0.19305 0.19566 0.20903 0.22029 0.22394 Eigenvalues --- 0.22747 0.23021 0.23165 0.23471 0.23731 Eigenvalues --- 0.23987 0.24254 0.24753 0.24960 0.24992 Eigenvalues --- 0.25112 0.25204 0.25705 0.25984 0.26645 Eigenvalues --- 0.27902 0.28801 0.29785 0.30462 0.31380 Eigenvalues --- 0.32688 0.34771 0.35802 0.36466 0.37869 Eigenvalues --- 0.38175 0.39223 0.40664 0.42414 0.42545 Eigenvalues --- 0.42938 0.44149 0.45204 0.45964 0.46273 Eigenvalues --- 0.46485 0.46939 0.47145 0.47296 0.47397 Eigenvalues --- 0.48235 0.48540 0.49058 0.49744 0.49818 Eigenvalues --- 0.50458 0.50930 0.51361 0.51988 0.52246 Eigenvalues --- 0.53010 0.54214 0.54903 0.58639 0.59435 Eigenvalues --- 0.61049 0.62000 0.62441 0.63059 0.63744 Eigenvalues --- 0.65014 0.66444 0.67749 0.67852 0.74672 Eigenvalues --- 0.78780 0.96689 1.38515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.90633435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61543645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 -0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07659 A82 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 -0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 -0.00000 0.00000 0.00000 0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 0.00000 0.00000 0.00000 0.00000 1.14841 D6 -0.95341 0.00000 0.00000 0.00000 0.00000 -0.95341 D7 -3.03071 -0.00000 0.00000 0.00000 0.00000 -3.03070 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07641 0.00000 0.00000 0.00000 0.00000 3.07641 D10 -0.00874 -0.00000 0.00000 -0.00000 -0.00000 -0.00874 D11 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D12 -3.07211 -0.00000 0.00000 -0.00000 -0.00000 -3.07211 D13 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D14 -1.41112 -0.00000 0.00000 0.00000 0.00000 -1.41112 D15 2.73449 0.00000 0.00000 0.00000 0.00000 2.73449 D16 0.68390 -0.00000 0.00000 0.00000 0.00000 0.68390 D17 1.64417 -0.00000 0.00000 0.00000 0.00000 1.64418 D18 -0.49341 0.00000 0.00000 0.00001 0.00001 -0.49340 D19 -2.54399 -0.00000 0.00000 0.00000 0.00000 -2.54399 D20 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D21 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D26 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D28 0.01033 -0.00000 0.00000 -0.00000 -0.00000 0.01033 D29 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.20656 -0.00000 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0.00000 -0.00000 -0.00000 0.00616 D86 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D87 -3.11500 -0.00000 0.00000 -0.00000 -0.00000 -3.11500 D88 0.01678 -0.00000 0.00000 -0.00000 -0.00000 0.01678 D89 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D90 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D91 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D92 -3.12998 -0.00000 0.00000 0.00000 0.00000 -3.12998 D93 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D94 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D95 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D96 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D97 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D102 -0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 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0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.561695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064253 6.675677 2 9 0 -1.752083 11.004201 3.035857 3 9 0 2.296316 9.258791 -0.100032 4 8 0 1.182299 8.323101 4.443765 5 7 0 1.088872 11.261548 5.002156 6 7 0 2.345388 11.047025 5.440327 7 7 0 2.230170 12.965976 4.247756 8 7 0 -0.469176 7.321268 6.504811 9 7 0 3.560771 4.031866 12.060185 10 6 0 2.985821 12.095764 4.963082 11 6 0 1.043360 12.403348 4.290514 12 6 0 0.041211 10.303141 5.229385 13 6 0 0.060703 9.131441 4.219258 14 6 0 -1.251240 8.299383 4.378403 15 6 0 -1.236366 7.070975 3.468121 16 6 0 -1.416648 7.872524 5.805723 17 6 0 -2.172766 7.350924 8.051042 18 6 0 -0.872587 7.022496 7.785897 19 6 0 2.813047 4.542576 11.337332 20 6 0 0.073905 6.393683 8.712181 21 6 0 -0.174363 6.353314 10.086973 22 6 0 0.717538 5.746430 10.949453 23 6 0 1.888252 5.170113 10.448216 24 6 0 2.150199 5.213594 9.076948 25 6 0 1.249506 5.820109 8.221400 26 6 0 0.169082 9.642182 2.794995 27 6 0 1.207094 9.216999 1.972980 28 6 0 1.289289 9.684021 0.674069 29 6 0 0.369480 10.570378 0.144974 30 6 0 -0.666691 11.007049 0.957914 31 6 0 -0.744664 10.537906 2.253331 32 1 0 4.037240 12.242224 5.144297 33 1 0 0.133746 12.770105 3.844113 34 1 0 1.064420 7.914936 5.314797 35 1 0 -2.087817 8.945206 4.109636 36 1 0 -2.732578 7.191852 8.956070 37 1 0 -1.064064 6.817161 10.490090 38 1 0 0.522151 5.721136 12.011690 39 1 0 3.056757 4.769697 8.691773 40 1 0 1.444451 5.849705 7.159630 41 1 0 1.945716 8.532841 2.358651 42 1 0 0.472465 10.911542 -0.874147 43 1 0 -1.409202 11.707141 0.604467 44 1 0 -0.910991 10.826160 5.183069 45 1 0 0.174145 9.901050 6.231360 46 1 0 -0.369856 6.454995 3.699074 47 1 0 -2.138623 6.477996 3.608782 48 1 0 -1.178039 7.372882 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664165 4.216764 4.771022 0.000000 5 N 5.382785 3.464619 5.612600 2.992491 0.000000 6 N 6.163569 4.751060 5.822007 3.125008 1.347904 7 N 7.502776 4.601695 5.714093 4.763690 2.185579 8 N 2.552343 5.219529 7.417944 2.824703 4.495697 9 N 9.330555 12.580873 13.296258 9.059894 10.401652 10 C 7.340832 5.230051 5.844566 4.213711 2.072645 11 C 6.332952 3.368423 5.543919 4.085487 1.346184 12 C 3.972975 2.918725 5.880379 2.416576 1.437975 13 C 3.996032 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749580 3.990373 5.477052 2.893033 5.031987 16 C 1.734580 4.194290 7.112368 2.968581 4.290552 17 C 1.713660 6.218961 9.489608 5.021358 5.935231 18 C 2.539399 6.260221 8.788108 4.133276 5.437472 19 C 8.174918 11.467671 12.382366 8.029506 9.394244 20 C 3.976433 7.537358 9.529064 4.813581 6.204076 21 C 4.692614 8.592915 10.877552 6.129143 7.179268 22 C 6.063022 9.816730 11.701297 7.012789 8.119406 23 C 6.751545 10.110969 11.320307 6.818588 8.210004 24 C 6.280715 9.233293 10.030052 5.663236 7.369403 25 C 4.968436 7.923017 9.064579 4.532109 6.324445 26 C 5.196107 2.367273 3.612935 2.342014 2.887892 27 C 6.352439 3.616700 2.342122 2.627631 3.656510 28 C 7.499000 4.070732 1.339461 4.009259 4.610976 29 C 7.723533 3.611985 2.343712 4.918388 4.958574 30 C 6.809029 2.344339 3.599315 4.772159 4.416182 31 C 5.508462 1.358186 4.052408 3.662861 3.382536 32 H 8.245923 6.284463 6.279704 4.899077 3.110435 33 H 6.276684 2.707037 5.706340 4.608133 2.128161 34 H 4.198878 4.761283 5.713484 0.969119 3.361273 35 H 2.833448 2.346312 6.086072 3.345492 4.031549 36 H 2.447652 7.109451 10.562906 6.080039 6.841004 37 H 4.415205 8.577312 11.375606 6.623598 7.382760 38 H 6.760813 10.660605 12.741919 8.029913 8.952704 39 H 7.103610 9.694502 9.900812 5.846866 7.722045 40 H 4.904707 7.334314 8.065373 3.682707 5.836881 41 H 6.510432 4.498882 2.587479 2.230359 3.894630 42 H 8.747238 4.499481 2.580169 5.956852 5.918902 43 H 7.236548 2.554084 4.496844 5.736533 5.077262 44 H 3.719150 2.312932 6.376097 3.345704 2.054689 45 H 3.612806 3.890827 6.708400 2.588782 2.049054 46 H 4.228100 4.800592 5.422448 2.540388 5.189303 47 H 3.536861 4.578666 6.415357 3.889747 5.936378 48 H 4.640890 3.726993 4.690214 3.248678 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789171 6.651579 0.000000 9 N 9.721735 11.942482 7.610705 0.000000 10 C 1.318245 1.356455 6.091776 10.757597 0.000000 11 C 2.203851 1.314115 5.746165 11.695591 2.078488 12 C 2.430451 3.584108 3.283104 9.918469 3.457620 13 C 3.221840 4.405798 2.963317 9.986805 4.230460 14 C 4.648973 5.823605 2.467781 10.018829 5.719006 15 C 5.703291 6.883004 3.142087 10.299139 6.731290 16 C 4.935978 6.455215 1.300119 8.868126 6.158532 17 C 6.394584 8.085768 2.300854 7.743567 7.658982 18 C 5.661616 7.580930 1.375931 6.846026 6.970914 19 C 8.792112 11.025221 6.468955 1.158634 9.884915 20 C 6.125215 8.232594 2.455165 5.380107 7.419483 21 C 7.069045 9.143607 3.722330 4.820157 8.319661 22 C 7.816436 9.966075 4.862432 3.501061 9.016417 23 C 7.734729 9.966850 5.073005 2.586768 8.902584 24 C 6.876920 9.133834 4.233120 3.505125 8.061415 25 C 6.021294 8.234985 2.855526 4.824524 7.281159 26 C 3.702387 4.172074 4.422302 11.350020 4.319106 27 C 4.082548 4.502901 5.190488 11.583484 4.515735 28 C 5.068563 4.942441 6.532408 12.913177 5.204839 29 C 5.672051 5.102340 7.190799 13.960972 5.690888 30 C 5.400577 4.801277 6.662736 13.776249 5.528789 31 C 4.468172 4.326996 5.338327 12.531549 4.866846 32 H 2.092486 2.143154 6.809889 10.745534 1.076928 33 H 3.226183 2.143895 6.093657 12.474179 3.137061 34 H 3.386240 5.292501 2.029899 8.173754 4.614630 35 H 5.083472 5.901753 3.315725 10.920563 6.032925 36 H 7.280696 8.951960 3.338923 7.695927 8.525983 37 H 7.417292 9.360911 4.060846 5.622469 8.649453 38 H 8.652867 10.755637 5.819697 3.476952 9.817761 39 H 7.105125 9.360103 4.870885 3.484914 8.220670 40 H 5.547957 7.729015 2.501251 5.639042 6.798080 41 H 3.997197 4.827248 4.948763 10.816051 4.534236 42 H 6.587775 5.791729 8.259890 14.972125 6.464718 43 H 6.157778 5.301250 7.411719 14.657556 6.201998 44 H 3.273983 3.914143 3.771799 10.651470 4.104318 45 H 2.579397 4.189952 2.672810 8.938219 3.785607 46 H 5.611706 7.032358 2.938104 9.551417 6.684052 47 H 6.658598 7.847835 3.447483 10.482979 7.723558 48 H 5.917145 6.798896 4.142325 11.246173 6.789014 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417025 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892303 2.506852 1.498936 2.477774 17 C 7.071917 4.645323 4.779246 3.903468 4.685976 18 C 6.696426 4.258334 4.247304 3.658529 4.333344 19 C 10.704259 8.841617 8.905057 8.891497 9.204076 20 C 7.523766 5.235914 5.261354 4.916232 5.447540 21 C 8.466681 6.264485 6.496409 6.126551 6.741816 22 C 9.421368 7.344400 7.562093 7.319314 7.844901 23 C 9.536814 7.549552 7.604734 7.516075 7.880244 24 C 8.707904 6.719751 6.581236 6.570252 6.810112 25 C 7.670293 5.523559 5.328725 5.212405 5.507984 26 C 3.259597 2.525762 1.516947 2.515473 3.006574 27 C 3.943423 3.625349 2.523350 3.559702 3.579296 28 C 4.531434 4.763603 3.792511 4.700383 4.584067 29 C 4.582509 5.102001 4.331937 5.070116 5.086047 30 C 3.997517 4.386579 3.831889 4.401464 4.703014 31 C 3.290443 3.087007 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132788 6.640829 7.573790 33 H 1.077581 2.830804 3.658680 4.710733 5.873556 34 H 4.603851 2.599572 1.920296 2.527235 3.068566 35 H 4.668590 2.762352 2.159362 1.090497 2.156212 36 H 7.948886 5.591261 5.831107 4.937208 5.689538 37 H 8.607059 6.406927 6.778225 6.291641 7.028667 38 H 10.224489 8.199130 8.518516 8.249809 8.826495 39 H 9.038665 7.190316 6.928531 7.044337 7.142361 40 H 7.165398 5.052526 4.618478 4.582892 4.722872 41 H 4.418955 3.873269 2.715411 3.788724 3.673367 42 H 5.406027 6.148922 5.411200 6.114231 6.043621 43 H 4.481819 5.046264 4.675635 5.087273 5.452010 44 H 2.665270 1.087374 2.178346 2.673547 4.141053 45 H 3.283886 1.087797 2.157248 2.833815 4.199328 46 H 6.142465 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807270 4.235995 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022227 2.496051 3.710363 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193557 5.732097 10.294079 6.750918 27 C 4.835447 7.200591 6.552169 10.588692 7.394055 28 C 6.077622 8.476373 7.895285 11.935722 8.770104 29 C 6.520180 8.906953 8.515510 12.945049 9.535679 30 C 5.821419 8.120835 7.908249 12.713390 9.053191 31 C 4.491693 6.768292 6.556200 11.450780 7.717602 32 H 7.019733 8.422479 7.637409 9.956751 7.914749 33 H 5.498903 7.237801 7.041688 11.446362 8.022495 34 H 2.529526 4.276040 3.264166 7.120493 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586375 2.141196 41 H 4.860434 7.124755 6.299125 9.863630 6.960389 42 H 7.577931 9.966657 9.588025 13.970049 10.605074 43 H 6.461996 8.660896 8.591087 13.577656 9.806501 44 H 3.060612 4.679167 4.609127 9.551274 5.750783 45 H 2.612797 3.914380 3.434866 7.857989 4.297225 46 H 2.746477 4.795081 4.156552 8.493009 5.033083 47 H 2.700463 4.527343 4.398592 9.380584 5.563008 48 H 3.426835 5.714413 5.382093 10.168009 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006720 9.053887 9.029216 7.937263 6.724689 27 C 8.714700 9.636471 9.416522 8.208718 7.112202 28 C 10.091514 11.018849 10.782768 9.556896 8.479010 29 C 10.813082 11.837584 11.731425 10.566279 9.411066 30 C 10.258623 11.376337 11.430809 10.364251 9.128767 31 C 8.899551 10.035876 10.144042 9.126350 7.864615 32 H 8.766237 9.322853 9.097497 8.272140 7.647456 33 H 8.957870 10.007930 10.220193 9.410074 8.289029 34 H 5.171741 6.047486 5.879179 4.757094 3.587603 35 H 6.790270 8.055140 8.380815 7.520631 6.149029 36 H 2.920026 4.238646 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304941 9.114515 8.760840 7.496314 6.497342 42 H 11.888734 12.904881 12.773582 11.589034 10.452534 43 H 10.959298 12.127317 12.268061 11.252485 9.987169 44 H 6.678117 7.855377 8.218784 7.485591 6.241775 45 H 5.251061 6.310035 6.565197 5.828757 4.665913 46 H 6.391699 7.365629 7.231936 6.067395 4.845292 47 H 6.770585 7.910644 8.043888 7.063536 5.760944 48 H 7.795469 8.883881 8.868131 7.746130 6.474173 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219395 5.217180 5.837686 6.421897 6.417042 33 H 3.299363 4.156654 4.572568 4.310221 3.475516 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936446 4.873789 4.939438 4.025437 36 H 7.237582 8.269569 9.538231 9.933409 9.099126 37 H 8.289505 9.135565 10.493400 11.097888 10.419954 38 H 10.022312 10.652037 12.034725 12.820196 12.310166 39 H 8.176293 8.266917 9.568600 10.673197 10.610428 40 H 5.921105 6.188404 7.535818 8.523246 8.337649 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168974 5.145560 5.204559 4.236075 45 H 3.446106 4.434942 5.672225 6.126194 5.453390 46 H 3.356483 3.618678 4.725466 5.487679 5.321960 47 H 3.999978 4.622965 5.535496 5.919133 5.450321 48 H 2.664988 3.048437 3.806710 4.220471 3.951937 31 32 33 34 35 31 C 0.000000 32 H 5.842003 0.000000 33 H 2.878351 4.148060 0.000000 34 H 4.418748 5.252823 5.157687 0.000000 35 H 2.790452 7.032580 4.431219 3.528522 0.000000 36 H 7.750779 9.266407 8.091033 5.310264 5.194024 37 H 9.043792 9.166903 9.002294 5.702562 6.803444 38 H 10.955896 10.101561 10.795746 7.067898 8.924630 39 H 9.443335 8.329741 9.800527 5.026519 8.055898 40 H 7.130443 7.186683 7.784763 2.795176 5.600135 41 H 3.357011 5.088597 4.841925 3.145996 4.416491 42 H 3.376704 7.120394 5.082418 6.901674 5.937981 43 H 2.127786 7.110563 3.742445 6.533516 4.513869 44 H 2.948579 5.147012 2.581318 3.520628 2.464785 45 H 4.132132 4.646106 3.732567 2.361637 3.245277 46 H 4.347507 7.416413 6.336818 2.607515 3.053049 47 H 4.501470 8.586350 6.694003 3.903174 2.518047 48 H 3.199108 7.636106 5.733041 3.698601 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198209 8.838702 10.154477 7.450107 5.522670 42 H 10.988246 12.176649 13.891998 11.657944 9.545079 43 H 9.585844 11.034336 13.026400 11.553243 9.242459 44 H 5.546341 6.652818 8.645533 8.045792 5.849786 45 H 4.817970 5.401881 7.141779 6.379175 4.346120 46 H 5.810458 6.836008 8.392486 6.285614 3.953927 47 H 5.427325 6.972956 8.846548 7.466395 5.083472 48 H 6.717023 8.086099 9.876454 7.999757 5.623568 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213784 4.689129 0.000000 45 H 4.473068 7.183197 6.118078 1.769820 0.000000 46 H 3.387632 6.440859 6.184001 4.647811 4.310883 47 H 4.739941 6.824278 6.074694 4.784556 4.893271 48 H 3.332809 5.111115 4.706339 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117844415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719818508 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000350 -0.000001668 -0.000001644 2 9 0.000000120 -0.000000589 -0.000000674 3 9 0.000002428 0.000001723 0.000001066 4 8 0.000000570 0.000000473 0.000000517 5 7 -0.000000933 0.000000525 0.000000714 6 7 -0.000001131 0.000000835 0.000001481 7 7 -0.000001499 0.000001018 0.000001581 8 7 0.000000012 -0.000000553 -0.000000604 9 7 -0.000001197 0.000000474 0.000000937 10 6 -0.000001380 0.000001286 0.000001837 11 6 -0.000001142 0.000000530 0.000000897 12 6 -0.000000779 -0.000000172 0.000000084 13 6 0.000000336 0.000000097 -0.000000057 14 6 0.000000612 -0.000000591 -0.000000796 15 6 0.000001639 -0.000000393 -0.000000990 16 6 0.000000153 -0.000000820 -0.000000930 17 6 -0.000000786 -0.000001533 -0.000001410 18 6 -0.000000477 -0.000000848 -0.000000824 19 6 -0.000001212 0.000000282 0.000000522 20 6 -0.000000642 -0.000000623 -0.000000409 21 6 -0.000001297 -0.000000921 -0.000000580 22 6 -0.000001394 -0.000000675 -0.000000231 23 6 -0.000000925 -0.000000050 0.000000315 24 6 -0.000000289 0.000000270 0.000000443 25 6 -0.000000119 -0.000000012 0.000000033 26 6 0.000000754 0.000000364 0.000000081 27 6 0.000001423 0.000000917 0.000000530 28 6 0.000001846 0.000001132 0.000000633 29 6 0.000001682 0.000000841 0.000000325 30 6 0.000001121 0.000000213 -0.000000146 31 6 0.000000629 -0.000000013 -0.000000192 32 1 -0.000001551 0.000001710 0.000002387 33 1 -0.000001090 0.000000131 0.000000546 34 1 0.000000380 0.000000409 0.000000180 35 1 0.000000464 -0.000000875 -0.000001141 36 1 -0.000001125 -0.000001904 -0.000001741 37 1 -0.000001681 -0.000001398 -0.000000947 38 1 -0.000001964 -0.000000888 -0.000000360 39 1 0.000000080 0.000000750 0.000000779 40 1 0.000000367 0.000000240 0.000000166 41 1 0.000001527 0.000001187 0.000000788 42 1 0.000002034 0.000001000 0.000000436 43 1 0.000000952 -0.000000064 -0.000000374 44 1 -0.000000855 -0.000000530 -0.000000236 45 1 -0.000000980 -0.000000170 0.000000125 46 1 0.000001785 -0.000000051 -0.000000664 47 1 0.000001858 -0.000000831 -0.000001536 48 1 0.000002024 -0.000000234 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000022 Search for a local minimum. Step number 29 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 DE= -2.09D-11 DEPred=-3.56D-12 R= 5.87D+00 Trust test= 5.87D+00 RLast= 2.00D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00136 0.00246 0.00338 0.00516 0.00754 Eigenvalues --- 0.00963 0.01029 0.01084 0.01479 0.01657 Eigenvalues --- 0.01799 0.01831 0.01914 0.02044 0.02117 Eigenvalues --- 0.02155 0.02164 0.02186 0.02190 0.02197 Eigenvalues --- 0.02211 0.02222 0.02247 0.02265 0.02268 Eigenvalues --- 0.02314 0.02328 0.02366 0.02413 0.02492 Eigenvalues --- 0.02508 0.03379 0.03774 0.04567 0.04660 Eigenvalues --- 0.04813 0.05078 0.05238 0.05460 0.05576 Eigenvalues --- 0.05629 0.05732 0.05881 0.07100 0.07236 Eigenvalues --- 0.07752 0.08450 0.09063 0.09559 0.13124 Eigenvalues --- 0.15227 0.15615 0.15800 0.15964 0.15986 Eigenvalues --- 0.15997 0.16000 0.16005 0.16014 0.16015 Eigenvalues --- 0.16034 0.16061 0.16118 0.16861 0.17850 Eigenvalues --- 0.19188 0.19476 0.20527 0.22038 0.22400 Eigenvalues --- 0.22942 0.23065 0.23265 0.23561 0.23823 Eigenvalues --- 0.24137 0.24410 0.24725 0.24993 0.25027 Eigenvalues --- 0.25267 0.25582 0.25785 0.26118 0.27380 Eigenvalues --- 0.28126 0.28624 0.29721 0.30156 0.30918 Eigenvalues --- 0.31930 0.34736 0.35617 0.36407 0.37792 Eigenvalues --- 0.38595 0.39458 0.41176 0.42471 0.42728 Eigenvalues --- 0.43193 0.44347 0.45229 0.45993 0.46344 Eigenvalues --- 0.46537 0.47013 0.47256 0.47442 0.47649 Eigenvalues --- 0.48407 0.48532 0.49184 0.49767 0.50445 Eigenvalues --- 0.50846 0.51182 0.51606 0.52026 0.52198 Eigenvalues --- 0.53198 0.54140 0.55142 0.58949 0.59425 Eigenvalues --- 0.61877 0.62142 0.62520 0.63319 0.63896 Eigenvalues --- 0.65024 0.66296 0.67772 0.67872 0.74808 Eigenvalues --- 0.78799 0.97864 1.38726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.73433153D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35884573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 -0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 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0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.050879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905002 8.064248 6.675676 2 9 0 -1.752084 11.004202 3.035855 3 9 0 2.296312 9.258787 -0.100034 4 8 0 1.182298 8.323104 4.443766 5 7 0 1.088874 11.261547 5.002158 6 7 0 2.345386 11.047023 5.440340 7 7 0 2.230182 12.965970 4.247760 8 7 0 -0.469177 7.321270 6.504811 9 7 0 3.560775 4.031873 12.060184 10 6 0 2.985825 12.095758 4.963096 11 6 0 1.043370 12.403344 4.290511 12 6 0 0.041209 10.303144 5.229384 13 6 0 0.060702 9.131444 4.219258 14 6 0 -1.251241 8.299385 4.378403 15 6 0 -1.236367 7.070978 3.468121 16 6 0 -1.416649 7.872525 5.805723 17 6 0 -2.172768 7.350919 8.051040 18 6 0 -0.872588 7.022495 7.785896 19 6 0 2.813051 4.542581 11.337331 20 6 0 0.073905 6.393683 8.712180 21 6 0 -0.174364 6.353312 10.086972 22 6 0 0.717538 5.746429 10.949451 23 6 0 1.888254 5.170116 10.448215 24 6 0 2.150202 5.213599 9.076947 25 6 0 1.249507 5.820112 8.221399 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207091 9.216999 1.972980 28 6 0 1.289286 9.684019 0.674068 29 6 0 0.369476 10.570375 0.144972 30 6 0 -0.666694 11.007047 0.957912 31 6 0 -0.744666 10.537906 2.253330 32 1 0 4.037243 12.242217 5.144320 33 1 0 0.133761 12.770101 3.844101 34 1 0 1.064420 7.914940 5.314798 35 1 0 -2.087819 8.945208 4.109637 36 1 0 -2.732581 7.191844 8.956067 37 1 0 -1.064066 6.817156 10.490089 38 1 0 0.522151 5.721134 12.011689 39 1 0 3.056762 4.769705 8.691772 40 1 0 1.444454 5.849711 7.159629 41 1 0 1.945714 8.532841 2.358651 42 1 0 0.472460 10.911538 -0.874150 43 1 0 -1.409206 11.707138 0.604465 44 1 0 -0.910991 10.826165 5.183065 45 1 0 0.174139 9.901053 6.231360 46 1 0 -0.369856 6.454998 3.699072 47 1 0 -2.138623 6.477998 3.608782 48 1 0 -1.178042 7.372885 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818801 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664166 4.216764 4.771021 0.000000 5 N 5.382790 3.464624 5.612603 2.992487 0.000000 6 N 6.163568 4.751067 5.822022 3.125007 1.347904 7 N 7.502783 4.601705 5.714095 4.763684 2.185579 8 N 2.552343 5.219530 7.417943 2.824703 4.495695 9 N 9.330555 12.580873 13.296255 9.059893 10.401645 10 C 7.340834 5.230061 5.844580 4.213708 2.072644 11 C 6.332961 3.368430 5.543914 4.085480 1.346184 12 C 3.972980 2.918725 5.880379 2.416575 1.437975 13 C 3.996034 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793270 2.434532 3.826175 15 C 3.749578 3.990372 5.477048 2.893034 5.031987 16 C 1.734580 4.194292 7.112367 2.968581 4.290552 17 C 1.713660 6.218965 9.489607 5.021358 5.935235 18 C 2.539399 6.260224 8.788107 4.133277 5.437472 19 C 8.174918 11.467672 12.382363 8.029505 9.394238 20 C 3.976433 7.537359 9.529062 4.813581 6.204073 21 C 4.692614 8.592917 10.877551 6.129143 7.179267 22 C 6.063022 9.816731 11.701295 7.012788 8.119404 23 C 6.751545 10.110970 11.320305 6.818587 8.209999 24 C 6.280715 9.233293 10.030048 5.663235 7.369396 25 C 4.968436 7.923018 9.064576 4.532108 6.324439 26 C 5.196108 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610979 29 C 7.723534 3.611985 2.343712 4.918387 4.958580 30 C 6.809031 2.344339 3.599315 4.772158 4.416188 31 C 5.508464 1.358186 4.052408 3.662861 3.382542 32 H 8.245922 6.284474 6.279724 4.899075 3.110434 33 H 6.276699 2.707042 5.706326 4.608124 2.128161 34 H 4.198879 4.761283 5.713483 0.969118 3.361268 35 H 2.833449 2.346313 6.086072 3.345492 4.031551 36 H 2.447652 7.109455 10.562906 6.080040 6.841009 37 H 4.415205 8.577315 11.375606 6.623599 7.382761 38 H 6.760813 10.660607 12.741918 8.029913 8.952702 39 H 7.103610 9.694501 9.900807 5.846864 7.722036 40 H 4.904707 7.334313 8.065369 3.682705 5.836874 41 H 6.510432 4.498882 2.587479 2.230358 3.894630 42 H 8.747238 4.499481 2.580169 5.956852 5.918908 43 H 7.236550 2.554084 4.496844 5.736533 5.077269 44 H 3.719160 2.312930 6.376096 3.345704 2.054689 45 H 3.612807 3.890826 6.708403 2.588784 2.049054 46 H 4.228099 4.800591 5.422443 2.540388 5.189301 47 H 3.536858 4.578666 6.415353 3.889747 5.936378 48 H 4.640888 3.726991 4.690211 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789164 6.651575 0.000000 9 N 9.721720 11.942468 7.610704 0.000000 10 C 1.318245 1.356455 6.091770 10.757578 0.000000 11 C 2.203850 1.314115 5.746163 11.695584 2.078488 12 C 2.430450 3.584108 3.283105 9.918468 3.457620 13 C 3.221842 4.405797 2.963317 9.986804 4.230461 14 C 4.648973 5.823606 2.467781 10.018829 5.719007 15 C 5.703292 6.883003 3.142088 10.299141 6.731291 16 C 4.935975 6.455215 1.300119 8.868126 6.158530 17 C 6.394580 8.085772 2.300854 7.743567 7.658981 18 C 5.661609 7.580929 1.375931 6.846026 6.970907 19 C 8.792097 11.025208 6.468955 1.158634 9.884897 20 C 6.125205 8.232589 2.455164 5.380107 7.419472 21 C 7.069035 9.143603 3.722330 4.820157 8.319651 22 C 7.816424 9.966068 4.862432 3.501061 9.016405 23 C 7.734715 9.966839 5.073005 2.586768 8.902568 24 C 6.876906 9.133821 4.233120 3.505125 8.061398 25 C 6.021282 8.234975 2.855525 4.824524 7.281145 26 C 3.702396 4.172077 4.422301 11.350019 4.319114 27 C 4.082559 4.502902 5.190487 11.583482 4.515744 28 C 5.068578 4.942445 6.532407 12.913175 5.204853 29 C 5.672066 5.102350 7.190798 13.960970 5.690905 30 C 5.400591 4.801289 6.662736 13.776248 5.528805 31 C 4.468183 4.327005 5.338327 12.531548 4.866858 32 H 2.092486 2.143154 6.809881 10.745509 1.076927 33 H 3.226183 2.143895 6.093658 12.474177 3.137061 34 H 3.386234 5.292492 2.029900 8.173753 4.614621 35 H 5.083474 5.901758 3.315725 10.920562 6.032929 36 H 7.280693 8.951966 3.338923 7.695927 8.525981 37 H 7.417284 9.360911 4.060846 5.622469 8.649446 38 H 8.652855 10.755631 5.819697 3.476952 9.817748 39 H 7.105110 9.360087 4.870885 3.484915 8.220651 40 H 5.547945 7.729003 2.501251 5.639042 6.798065 41 H 3.997206 4.827244 4.948762 10.816048 4.534242 42 H 6.587791 5.791739 8.259889 14.972124 6.464737 43 H 6.157792 5.301265 7.411719 14.657555 6.202015 44 H 3.273982 3.914144 3.771804 10.651473 4.104318 45 H 2.579394 4.189951 2.672810 8.938220 3.785604 46 H 5.611706 7.032355 2.938106 9.551419 6.684050 47 H 6.658599 7.847836 3.447484 10.482980 7.723559 48 H 5.917149 6.798897 4.142326 11.246175 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498936 2.477774 17 C 7.071925 4.645328 4.779247 3.903468 4.685975 18 C 6.696428 4.258337 4.247305 3.658529 4.333344 19 C 10.704252 8.841617 8.905057 8.891497 9.204077 20 C 7.523765 5.235916 5.261354 4.916232 5.447540 21 C 8.466683 6.264487 6.496409 6.126551 6.741817 22 C 9.421367 7.344402 7.562093 7.319314 7.844902 23 C 9.536809 7.549553 7.604733 7.516075 7.880245 24 C 8.707897 6.719751 6.581235 6.570251 6.810113 25 C 7.670288 5.523560 5.328725 5.212404 5.507985 26 C 3.259595 2.525762 1.516947 2.515473 3.006572 27 C 3.943419 3.625350 2.523350 3.559701 3.579293 28 C 4.531431 4.763604 3.792511 4.700382 4.584064 29 C 4.582510 5.102002 4.331937 5.070115 5.086043 30 C 3.997522 4.386579 3.831889 4.401464 4.703011 31 C 3.290447 3.087007 2.547868 3.127864 3.706356 32 H 3.117407 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830805 3.658676 4.710734 5.873553 34 H 4.603843 2.599571 1.920296 2.527236 3.068568 35 H 4.668594 2.762352 2.159362 1.090497 2.156212 36 H 7.948896 5.591267 5.831109 4.937208 5.689536 37 H 8.607064 6.406931 6.778226 6.291641 7.028667 38 H 10.224489 8.199133 8.518516 8.249809 8.826495 39 H 9.038655 7.190315 6.928529 7.044337 7.142363 40 H 7.165390 5.052525 4.618476 4.582892 4.722873 41 H 4.418948 3.873270 2.715411 3.788723 3.673365 42 H 5.406029 6.148923 5.411200 6.114230 6.043617 43 H 4.481827 5.046264 4.675635 5.087273 5.452007 44 H 2.665271 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142461 4.161617 2.760314 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022228 2.496051 3.710363 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193558 5.732097 10.294078 6.750918 27 C 4.835446 7.200591 6.552168 10.588690 7.394054 28 C 6.077621 8.476373 7.895284 11.935720 8.770103 29 C 6.520179 8.906953 8.515510 12.945047 9.535679 30 C 5.821419 8.120837 7.908250 12.713389 9.053192 31 C 4.491694 6.768294 6.556201 11.450779 7.717603 32 H 7.019729 8.422474 7.637399 9.956727 7.914735 33 H 5.498908 7.237814 7.041695 11.446360 8.022498 34 H 2.529527 4.276041 3.264166 7.120492 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586375 2.141196 41 H 4.860433 7.124755 6.299124 9.863627 6.960388 42 H 7.577931 9.966657 9.588024 13.970048 10.605073 43 H 6.461996 8.660898 8.591089 13.577656 9.806501 44 H 3.060618 4.679177 4.609134 9.551278 5.750789 45 H 2.612796 3.914383 3.434868 7.857991 4.297227 46 H 2.746477 4.795080 4.156552 8.493011 5.033084 47 H 2.700463 4.527340 4.398592 9.380585 5.563008 48 H 3.426835 5.714412 5.382093 10.168010 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006720 9.053887 9.029216 7.937262 6.724688 27 C 8.714700 9.636470 9.416521 8.208716 7.112200 28 C 10.091514 11.018848 10.782766 9.556893 8.479008 29 C 10.813083 11.837583 11.731424 10.566277 9.411065 30 C 10.258624 11.376337 11.430808 10.364249 9.128766 31 C 8.899552 10.035877 10.144042 9.126350 7.864615 32 H 8.766222 9.322835 9.097476 8.272119 7.647439 33 H 8.957877 10.007935 10.220193 9.410070 8.289027 34 H 5.171742 6.047486 5.879178 4.757092 3.587603 35 H 6.790270 8.055140 8.380814 7.520631 6.149029 36 H 2.920027 4.238647 5.259849 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114514 8.760838 7.496312 6.497340 42 H 11.888734 12.904881 12.773580 11.589031 10.452533 43 H 10.959299 12.127318 12.268061 11.252484 9.987168 44 H 6.678124 7.855383 8.218788 7.485594 6.241778 45 H 5.251064 6.310037 6.565198 5.828758 4.665914 46 H 6.391700 7.365630 7.231938 6.067397 4.845293 47 H 6.770584 7.910644 8.043889 7.063537 5.760945 48 H 7.795470 8.883882 8.868132 7.746132 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219405 5.217193 5.837705 6.421919 6.417062 33 H 3.299355 4.156642 4.572555 4.310211 3.475511 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237583 8.269569 9.538232 9.933410 9.099128 37 H 8.289506 9.135565 10.493400 11.097890 10.419956 38 H 10.022312 10.652037 12.034725 12.820196 12.310167 39 H 8.176291 8.266914 9.568596 10.673194 10.610426 40 H 5.921103 6.188401 7.535815 8.523243 8.337647 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204556 4.236073 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356480 3.618674 4.725461 5.487674 5.321956 47 H 3.999977 4.622962 5.535493 5.919130 5.450318 48 H 2.664986 3.048435 3.806706 4.220466 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842017 0.000000 33 H 2.878348 4.148060 0.000000 34 H 4.418748 5.252815 5.157680 0.000000 35 H 2.790452 7.032583 4.431224 3.528523 0.000000 36 H 7.750782 9.266402 8.091049 5.310266 5.194024 37 H 9.043794 9.166891 9.002305 5.702563 6.803444 38 H 10.955898 10.101542 10.795753 7.067898 8.924630 39 H 9.443333 8.329717 9.800519 5.026518 8.055898 40 H 7.130442 7.186666 7.784757 2.795174 5.600135 41 H 3.357011 5.088606 4.841912 3.145996 4.416490 42 H 3.376704 7.120419 5.082408 6.901673 5.937981 43 H 2.127786 7.110584 3.742444 6.533516 4.513869 44 H 2.948577 5.147011 2.581321 3.520630 2.464787 45 H 4.132131 4.646104 3.732569 2.361637 3.245274 46 H 4.347504 7.416412 6.336813 2.607518 3.053049 47 H 4.501469 8.586351 6.694003 3.903176 2.518047 48 H 3.199104 7.636111 5.733036 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838702 10.154476 7.450104 5.522667 42 H 10.988247 12.176650 13.891998 11.657941 9.545076 43 H 9.585847 11.034338 13.026402 11.553241 9.242457 44 H 5.546353 6.652826 8.645539 8.045794 5.849789 45 H 4.817973 5.401884 7.141781 6.379175 4.346120 46 H 5.810457 6.836008 8.392487 6.285617 3.953929 47 H 5.427321 6.972955 8.846548 7.466397 5.083474 48 H 6.717021 8.086099 9.876454 7.999759 5.623570 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213781 4.689127 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387628 6.440854 6.183997 4.647813 4.310883 47 H 4.739938 6.824274 6.074692 4.784559 4.893270 48 H 3.332807 5.111110 4.706334 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116112148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718086315 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000394 -0.000001671 -0.000001672 2 9 0.000000097 -0.000000598 -0.000000677 3 9 0.000002467 0.000001705 0.000001042 4 8 0.000000625 0.000000599 0.000000245 5 7 -0.000000962 0.000000368 0.000000840 6 7 -0.000001216 0.000000907 0.000001358 7 7 -0.000001332 0.000001054 0.000001641 8 7 0.000000007 -0.000000535 -0.000000572 9 7 -0.000001172 0.000000461 0.000000945 10 6 -0.000001373 0.000001321 0.000001781 11 6 -0.000001212 0.000000449 0.000000934 12 6 -0.000000697 -0.000000072 0.000000100 13 6 0.000000272 0.000000038 -0.000000084 14 6 0.000000698 -0.000000486 -0.000000843 15 6 0.000001594 -0.000000397 -0.000000981 16 6 0.000000121 -0.000000863 -0.000000913 17 6 -0.000000747 -0.000001486 -0.000001391 18 6 -0.000000470 -0.000000906 -0.000000864 19 6 -0.000001235 0.000000269 0.000000540 20 6 -0.000000644 -0.000000623 -0.000000399 21 6 -0.000001278 -0.000000930 -0.000000598 22 6 -0.000001428 -0.000000648 -0.000000253 23 6 -0.000000906 -0.000000050 0.000000310 24 6 -0.000000289 0.000000270 0.000000437 25 6 -0.000000160 0.000000021 0.000000055 26 6 0.000000713 0.000000405 0.000000107 27 6 0.000001398 0.000000909 0.000000555 28 6 0.000001812 0.000001174 0.000000622 29 6 0.000001656 0.000000845 0.000000322 30 6 0.000001064 0.000000217 -0.000000058 31 6 0.000000728 -0.000000014 -0.000000269 32 1 -0.000001525 0.000001715 0.000002379 33 1 -0.000001135 0.000000162 0.000000548 34 1 0.000000315 0.000000290 0.000000439 35 1 0.000000476 -0.000000895 -0.000001125 36 1 -0.000001098 -0.000001890 -0.000001729 37 1 -0.000001696 -0.000001390 -0.000000948 38 1 -0.000001961 -0.000000893 -0.000000333 39 1 0.000000107 0.000000733 0.000000771 40 1 0.000000373 0.000000233 0.000000143 41 1 0.000001554 0.000001172 0.000000796 42 1 0.000002061 0.000001007 0.000000417 43 1 0.000000982 -0.000000087 -0.000000371 44 1 -0.000000895 -0.000000552 -0.000000268 45 1 -0.000000982 -0.000000189 0.000000129 46 1 0.000001819 -0.000000072 -0.000000660 47 1 0.000001845 -0.000000838 -0.000001530 48 1 0.000002025 -0.000000242 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000027 Search for a local minimum. Step number 30 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 30 DE= -2.82D-11 DEPred=-1.05D-12 R= 2.68D+01 Trust test= 2.68D+01 RLast= 2.30D-05 DXMaxT set to 1.50D-01 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00149 0.00216 0.00303 0.00623 0.00737 Eigenvalues --- 0.00924 0.01026 0.01129 0.01595 0.01679 Eigenvalues --- 0.01728 0.01816 0.01928 0.02028 0.02116 Eigenvalues --- 0.02155 0.02165 0.02185 0.02187 0.02195 Eigenvalues --- 0.02213 0.02217 0.02253 0.02264 0.02274 Eigenvalues --- 0.02318 0.02326 0.02364 0.02419 0.02495 Eigenvalues --- 0.02512 0.03390 0.03690 0.04557 0.04799 Eigenvalues --- 0.04837 0.04982 0.05343 0.05479 0.05573 Eigenvalues --- 0.05614 0.05737 0.05952 0.07029 0.07258 Eigenvalues --- 0.07868 0.08405 0.08940 0.09510 0.12701 Eigenvalues --- 0.15354 0.15554 0.15800 0.15965 0.15986 Eigenvalues --- 0.15999 0.16001 0.16004 0.16011 0.16012 Eigenvalues --- 0.16038 0.16076 0.16140 0.16832 0.17970 Eigenvalues --- 0.18949 0.19600 0.20343 0.22033 0.22405 Eigenvalues --- 0.22992 0.23173 0.23285 0.23588 0.23750 Eigenvalues --- 0.24054 0.24475 0.24711 0.24969 0.25024 Eigenvalues --- 0.25123 0.25340 0.25659 0.26153 0.27631 Eigenvalues --- 0.28126 0.28872 0.29605 0.29749 0.30989 Eigenvalues --- 0.32248 0.34834 0.35926 0.36497 0.37823 Eigenvalues --- 0.38158 0.39479 0.41316 0.42495 0.42616 Eigenvalues --- 0.43541 0.44161 0.45182 0.45918 0.46343 Eigenvalues --- 0.46415 0.47028 0.47272 0.47425 0.47534 Eigenvalues --- 0.48424 0.48558 0.49139 0.49778 0.50286 Eigenvalues --- 0.50479 0.51195 0.51530 0.52068 0.52787 Eigenvalues --- 0.53333 0.54540 0.55046 0.59181 0.59265 Eigenvalues --- 0.60933 0.62003 0.62454 0.63537 0.64031 Eigenvalues --- 0.65060 0.66225 0.67687 0.67856 0.74818 Eigenvalues --- 0.78813 1.01255 1.38710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.89183793D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49337071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.431984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064247 6.675674 2 9 0 -1.752080 11.004203 3.035862 3 9 0 2.296312 9.258794 -0.100036 4 8 0 1.182300 8.323097 4.443762 5 7 0 1.088875 11.261545 5.002156 6 7 0 2.345393 11.047020 5.440320 7 7 0 2.230170 12.965975 4.247756 8 7 0 -0.469176 7.321267 6.504811 9 7 0 3.560771 4.031876 12.060191 10 6 0 2.985824 12.095760 4.963075 11 6 0 1.043360 12.403347 4.290518 12 6 0 0.041215 10.303137 5.229386 13 6 0 0.060705 9.131439 4.219258 14 6 0 -1.251239 8.299383 4.378402 15 6 0 -1.236367 7.070976 3.468119 16 6 0 -1.416648 7.872522 5.805722 17 6 0 -2.172768 7.350919 8.051039 18 6 0 -0.872588 7.022493 7.785896 19 6 0 2.813047 4.542583 11.337336 20 6 0 0.073904 6.393682 8.712181 21 6 0 -0.174366 6.353313 10.086973 22 6 0 0.717535 5.746431 10.949454 23 6 0 1.888251 5.170117 10.448220 24 6 0 2.150200 5.213598 9.076952 25 6 0 1.249507 5.820110 8.221402 26 6 0 0.169082 9.642182 2.794995 27 6 0 1.207092 9.216999 1.972978 28 6 0 1.289287 9.684024 0.674067 29 6 0 0.369478 10.570383 0.144975 30 6 0 -0.666692 11.007053 0.957918 31 6 0 -0.744663 10.537908 2.253334 32 1 0 4.037244 12.242218 5.144286 33 1 0 0.133745 12.770106 3.844123 34 1 0 1.064422 7.914933 5.314795 35 1 0 -2.087816 8.945207 4.109636 36 1 0 -2.732581 7.191846 8.956066 37 1 0 -1.064069 6.817157 10.490089 38 1 0 0.522147 5.721137 12.011691 39 1 0 3.056760 4.769703 8.691778 40 1 0 1.444454 5.849707 7.159633 41 1 0 1.945715 8.532839 2.358646 42 1 0 0.472462 10.911549 -0.874146 43 1 0 -1.409202 11.707147 0.604473 44 1 0 -0.910987 10.826156 5.183073 45 1 0 0.174152 9.901045 6.231360 46 1 0 -0.369858 6.454994 3.699070 47 1 0 -2.138625 6.477998 3.608779 48 1 0 -1.178041 7.372884 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664167 4.216764 4.771022 0.000000 5 N 5.382789 3.464616 5.612600 2.992492 0.000000 6 N 6.163575 4.751056 5.822002 3.125007 1.347904 7 N 7.502779 4.601690 5.714094 4.763693 2.185579 8 N 2.552343 5.219527 7.417947 2.824705 4.495697 9 N 9.330555 12.580868 13.296265 9.059895 10.401646 10 C 7.340837 5.230046 5.844562 4.213712 2.072644 11 C 6.332954 3.368419 5.543922 4.085490 1.346184 12 C 3.972979 2.918724 5.880379 2.416576 1.437975 13 C 3.996034 2.862491 4.865229 1.400641 2.491469 14 C 2.840365 3.060932 5.793272 2.434532 3.826175 15 C 3.749578 3.990373 5.477052 2.893033 5.031987 16 C 1.734580 4.194289 7.112369 2.968582 4.290552 17 C 1.713660 6.218960 9.489610 5.021360 5.935234 18 C 2.539399 6.260219 8.788111 4.133279 5.437473 19 C 8.174918 11.467667 12.382373 8.029507 9.394239 20 C 3.976433 7.537355 9.529068 4.813583 6.204075 21 C 4.692614 8.592911 10.877556 6.129145 7.179268 22 C 6.063022 9.816725 11.701302 7.012791 8.119405 23 C 6.751545 10.110965 11.320313 6.818589 8.210001 24 C 6.280715 9.233290 10.030058 5.663237 7.369398 25 C 4.968436 7.923015 9.064584 4.532110 6.324442 26 C 5.196108 2.367273 3.612935 2.342014 2.887891 27 C 6.352440 3.616700 2.342122 2.627632 3.656510 28 C 7.499000 4.070732 1.339461 4.009260 4.610975 29 C 7.723532 3.611985 2.343712 4.918388 4.958573 30 C 6.809028 2.344339 3.599315 4.772159 4.416180 31 C 5.508461 1.358186 4.052408 3.662861 3.382534 32 H 8.245929 6.284458 6.279696 4.899077 3.110434 33 H 6.276684 2.707034 5.706348 4.608137 2.128161 34 H 4.198881 4.761282 5.713485 0.969119 3.361272 35 H 2.833448 2.346311 6.086071 3.345492 4.031548 36 H 2.447652 7.109449 10.562908 6.080042 6.841008 37 H 4.415204 8.577308 11.375610 6.623601 7.382761 38 H 6.760812 10.660600 12.741924 8.029916 8.952703 39 H 7.103611 9.694499 9.900818 5.846866 7.722039 40 H 4.904708 7.334312 8.065378 3.682707 5.836877 41 H 6.510434 4.498882 2.587479 2.230360 3.894632 42 H 8.747237 4.499481 2.580169 5.956853 5.918900 43 H 7.236546 2.554084 4.496844 5.736533 5.077260 44 H 3.719151 2.312932 6.376099 3.345704 2.054689 45 H 3.612813 3.890827 6.708400 2.588781 2.049054 46 H 4.228099 4.800592 5.422450 2.540387 5.189304 47 H 3.536858 4.578666 6.415357 3.889747 5.936378 48 H 4.640888 3.726993 4.690214 3.248677 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789172 6.651579 0.000000 9 N 9.721732 11.942477 7.610704 0.000000 10 C 1.318245 1.356455 6.091777 10.757594 0.000000 11 C 2.203851 1.314115 5.746163 11.695585 2.078487 12 C 2.430450 3.584108 3.283102 9.918462 3.457620 13 C 3.221838 4.405798 2.963317 9.986804 4.230459 14 C 4.648972 5.823604 2.467782 10.018829 5.719005 15 C 5.703289 6.883003 3.142089 10.299144 6.731289 16 C 4.935980 6.455215 1.300119 8.868126 6.158534 17 C 6.394591 8.085771 2.300854 7.743567 7.658988 18 C 5.661620 7.580932 1.375931 6.846025 6.970917 19 C 8.792110 11.025218 6.468955 1.158634 9.884914 20 C 6.125218 8.232595 2.455165 5.380106 7.419485 21 C 7.069049 9.143607 3.722330 4.820157 8.319665 22 C 7.816439 9.966074 4.862432 3.501061 9.016420 23 C 7.734728 9.966848 5.073005 2.586768 8.902584 24 C 6.876918 9.133831 4.233120 3.505125 8.061414 25 C 6.021293 8.234983 2.855526 4.824523 7.281158 26 C 3.702383 4.172073 4.422302 11.350020 4.319103 27 C 4.082544 4.502902 5.190490 11.583487 4.515731 28 C 5.068558 4.942441 6.532410 12.913180 5.204834 29 C 5.672045 5.102337 7.190800 13.960974 5.690881 30 C 5.400572 4.801272 6.662736 13.776248 5.528783 31 C 4.468168 4.326992 5.338326 12.531547 4.866840 32 H 2.092486 2.143154 6.809891 10.745533 1.076927 33 H 3.226183 2.143895 6.093654 12.474171 3.137061 34 H 3.386238 5.292501 2.029902 8.173754 4.614629 35 H 5.083471 5.901751 3.315725 10.920562 6.032923 36 H 7.280704 8.951964 3.338923 7.695926 8.525990 37 H 7.417299 9.360913 4.060846 5.622469 8.649459 38 H 8.652871 10.755636 5.819697 3.476952 9.817765 39 H 7.105120 9.360099 4.870886 3.484914 8.220666 40 H 5.547953 7.729013 2.501252 5.639041 6.798077 41 H 3.997194 4.827250 4.948766 10.816056 4.534234 42 H 6.587769 5.791725 8.259891 14.972128 6.464711 43 H 6.157773 5.301244 7.411718 14.657554 6.201991 44 H 3.273983 3.914143 3.771794 10.651460 4.104318 45 H 2.579397 4.189952 2.672808 8.938210 3.785607 46 H 5.611705 7.032359 2.938107 9.551424 6.684052 47 H 6.658597 7.847835 3.447486 10.482986 7.723557 48 H 5.917142 6.798895 4.142328 11.246178 6.789011 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417026 1.547131 0.000000 14 C 4.702704 2.531727 1.561679 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373625 2.892303 2.506853 1.498937 2.477774 17 C 7.071918 4.645324 4.779247 3.903468 4.685976 18 C 6.696425 4.258334 4.247305 3.658530 4.333346 19 C 10.704254 8.841611 8.905057 8.891498 9.204081 20 C 7.523764 5.235912 5.261354 4.916232 5.447543 21 C 8.466680 6.264482 6.496409 6.126551 6.741819 22 C 9.421365 7.344396 7.562093 7.319314 7.844905 23 C 9.536810 7.549547 7.604733 7.516075 7.880248 24 C 8.707900 6.719746 6.581235 6.570253 6.810117 25 C 7.670290 5.523555 5.328725 5.212406 5.507989 26 C 3.259598 2.525762 1.516947 2.515473 3.006574 27 C 3.943426 3.625350 2.523350 3.559702 3.579296 28 C 4.531436 4.763603 3.792511 4.700383 4.584067 29 C 4.582510 5.102001 4.331937 5.070115 5.086047 30 C 3.997516 4.386578 3.831889 4.401464 4.703014 31 C 3.290442 3.087006 2.547868 3.127863 3.706359 32 H 3.117407 4.442469 5.132786 6.640828 7.573788 33 H 1.077581 2.830804 3.658683 4.710733 5.873557 34 H 4.603851 2.599570 1.920296 2.527236 3.068568 35 H 4.668588 2.762352 2.159361 1.090497 2.156212 36 H 7.948888 5.591263 5.831108 4.937208 5.689537 37 H 8.607058 6.406926 6.778226 6.291641 7.028668 38 H 10.224486 8.199127 8.518516 8.249809 8.826498 39 H 9.038660 7.190310 6.928530 7.044338 7.142367 40 H 7.165395 5.052521 4.618477 4.582894 4.722878 41 H 4.418959 3.873270 2.715411 3.788724 3.673366 42 H 5.406027 6.148922 5.411200 6.114230 6.043621 43 H 4.481817 5.046263 4.675635 5.087273 5.452010 44 H 2.665269 1.087374 2.178346 2.673546 4.141053 45 H 3.283886 1.087797 2.157248 2.833816 4.199328 46 H 6.142467 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807270 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193557 5.732098 10.294079 6.750919 27 C 4.835448 7.200593 6.552171 10.588695 7.394058 28 C 6.077623 8.476374 7.895287 11.935726 8.770107 29 C 6.520180 8.906953 8.515511 12.945051 9.535681 30 C 5.821419 8.120834 7.908249 12.713390 9.053191 31 C 4.491693 6.768291 6.556200 11.450778 7.717601 32 H 7.019735 8.422487 7.637414 9.956752 7.914753 33 H 5.498901 7.237799 7.041686 11.446355 8.022491 34 H 2.529529 4.276043 3.264169 7.120494 3.851956 35 H 2.116087 4.252484 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731864 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397058 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756429 4.016533 2.671388 4.586374 2.141196 41 H 4.860435 7.124758 6.299128 9.863635 6.960394 42 H 7.577931 9.966657 9.588026 13.970052 10.605076 43 H 6.461995 8.660894 8.591086 13.577655 9.806500 44 H 3.060610 4.679165 4.609123 9.551265 5.750777 45 H 2.612798 3.914385 3.434866 7.857982 4.297222 46 H 2.746477 4.795081 4.156554 8.493016 5.033087 47 H 2.700464 4.527342 4.398594 9.380591 5.563012 48 H 3.426835 5.714412 5.382094 10.168013 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006720 9.053888 9.029217 7.937264 6.724690 27 C 8.714703 9.636474 9.416526 8.208722 7.112205 28 C 10.091517 11.018852 10.782772 9.556900 8.479014 29 C 10.813083 11.837585 11.731427 10.566282 9.411069 30 C 10.258622 11.376336 11.430808 10.364251 9.128768 31 C 8.899550 10.035875 10.144041 9.126350 7.864615 32 H 8.766244 9.322859 9.097500 8.272140 7.647457 33 H 8.957865 10.007925 10.220187 9.410069 8.289026 34 H 5.171744 6.047488 5.879180 4.757094 3.587604 35 H 6.790269 8.055139 8.380814 7.520632 6.149030 36 H 2.920026 4.238646 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304946 9.114520 8.760845 7.496320 6.497347 42 H 11.888735 12.904883 12.773584 11.589037 10.452537 43 H 10.959296 12.127315 12.268060 11.252484 9.987169 44 H 6.678111 7.855370 8.218776 7.485583 6.241768 45 H 5.251059 6.310031 6.565190 5.828749 4.665907 46 H 6.391703 7.365633 7.231942 6.067402 4.845298 47 H 6.770588 7.910648 8.043894 7.063543 5.760950 48 H 7.795472 8.883884 8.868135 7.746136 6.474178 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219390 5.217174 5.837678 6.421889 6.417034 33 H 3.299367 4.156661 4.572574 4.310226 3.475519 34 H 3.183460 3.589355 4.971579 5.853324 5.616079 35 H 2.703266 3.936445 4.873788 4.939436 4.025436 36 H 7.237583 8.269570 9.538232 9.933409 9.099125 37 H 8.289506 9.135568 10.493402 11.097889 10.419953 38 H 10.022312 10.652040 12.034729 12.820197 12.310164 39 H 8.176294 8.266921 9.568604 10.673200 10.610429 40 H 5.921107 6.188407 7.535822 8.523249 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875980 4.168976 5.145562 5.204560 4.236076 45 H 3.446105 4.434941 5.672224 6.126193 5.453390 46 H 3.356483 3.618679 4.725467 5.487680 5.321961 47 H 3.999978 4.622964 5.535496 5.919133 5.450321 48 H 2.664987 3.048436 3.806709 4.220471 3.951937 31 32 33 34 35 31 C 0.000000 32 H 5.841996 0.000000 33 H 2.878354 4.148060 0.000000 34 H 4.418748 5.252822 5.157687 0.000000 35 H 2.790451 7.032578 4.431217 3.528523 0.000000 36 H 7.750779 9.266416 8.091031 5.310268 5.194023 37 H 9.043790 9.166913 9.002290 5.702565 6.803442 38 H 10.955895 10.101567 10.795740 7.067901 8.924629 39 H 9.443334 8.329738 9.800522 5.026519 8.055899 40 H 7.130444 7.186681 7.784760 2.795176 5.600136 41 H 3.357011 5.088593 4.841932 3.145998 4.416490 42 H 3.376704 7.120385 5.082423 6.901674 5.937980 43 H 2.127786 7.110555 3.742445 6.533516 4.513867 44 H 2.948580 5.147012 2.581317 3.520626 2.464785 45 H 4.132131 4.646107 3.732566 2.361633 3.245279 46 H 4.347507 7.416412 6.336821 2.607518 3.053049 47 H 4.501470 8.586349 6.694003 3.903176 2.518046 48 H 3.199108 7.636102 5.733043 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297292 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198211 8.838706 10.154482 7.450112 5.522675 42 H 10.988246 12.176650 13.891999 11.657948 9.545083 43 H 9.585842 11.034333 13.026398 11.553243 9.242460 44 H 5.546340 6.652813 8.645526 8.045784 5.849780 45 H 4.817975 5.401882 7.141776 6.379166 4.346113 46 H 5.810458 6.836010 8.392490 6.285622 3.953934 47 H 5.427323 6.972957 8.846551 7.466403 5.083479 48 H 6.717023 8.086100 9.876457 7.999763 5.623574 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625736 6.213785 4.689130 0.000000 45 H 4.473068 7.183197 6.118077 1.769820 0.000000 46 H 3.387632 6.440860 6.184001 4.647811 4.310882 47 H 4.739940 6.824277 6.074694 4.784556 4.893273 48 H 3.332807 5.111115 4.706339 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395156 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118071023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720045112 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000006 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000397 -0.000001660 -0.000001598 2 9 0.000000210 -0.000000622 -0.000000775 3 9 0.000002520 0.000001666 0.000000988 4 8 0.000000541 0.000000505 0.000000494 5 7 -0.000000889 0.000000358 0.000000722 6 7 -0.000001284 0.000001030 0.000001372 7 7 -0.000001311 0.000001072 0.000001527 8 7 0.000000093 -0.000000569 -0.000000485 9 7 -0.000001173 0.000000387 0.000000998 10 6 -0.000001335 0.000001216 0.000001946 11 6 -0.000001267 0.000000388 0.000000987 12 6 -0.000000659 -0.000000096 0.000000174 13 6 0.000000328 0.000000175 -0.000000082 14 6 0.000000623 -0.000000603 -0.000000889 15 6 0.000001615 -0.000000376 -0.000000964 16 6 0.000000153 -0.000000840 -0.000000976 17 6 -0.000000668 -0.000001573 -0.000001406 18 6 -0.000000545 -0.000000849 -0.000000834 19 6 -0.000000943 0.000000225 0.000000692 20 6 -0.000000695 -0.000000569 -0.000000339 21 6 -0.000001323 -0.000000883 -0.000000745 22 6 -0.000001672 -0.000000534 -0.000000217 23 6 -0.000001016 -0.000000059 0.000000337 24 6 -0.000000232 0.000000272 0.000000200 25 6 -0.000000311 0.000000081 -0.000000011 26 6 0.000000693 0.000000379 0.000000088 27 6 0.000001377 0.000000889 0.000000715 28 6 0.000001874 0.000001140 0.000000628 29 6 0.000001540 0.000000940 0.000000292 30 6 0.000001061 0.000000166 0.000000037 31 6 0.000000626 0.000000022 -0.000000207 32 1 -0.000001510 0.000001748 0.000002399 33 1 -0.000001145 0.000000162 0.000000466 34 1 0.000000361 0.000000367 0.000000171 35 1 0.000000453 -0.000000887 -0.000001116 36 1 -0.000001076 -0.000001901 -0.000001808 37 1 -0.000001636 -0.000001425 -0.000000963 38 1 -0.000001946 -0.000000911 -0.000000286 39 1 0.000000183 0.000000701 0.000000766 40 1 0.000000392 0.000000242 0.000000152 41 1 0.000001583 0.000001160 0.000000814 42 1 0.000002061 0.000001006 0.000000380 43 1 0.000000966 -0.000000069 -0.000000396 44 1 -0.000000889 -0.000000532 -0.000000273 45 1 -0.000001021 -0.000000190 0.000000111 46 1 0.000001823 -0.000000080 -0.000000654 47 1 0.000001845 -0.000000838 -0.000001527 48 1 0.000002022 -0.000000235 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002520 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000057 Search for a local minimum. Step number 31 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 30 31 DE= 7.73D-12 DEPred=-1.43D-12 R=-5.40D+00 Trust test=-5.40D+00 RLast= 3.14D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00131 0.00200 0.00309 0.00609 0.00781 Eigenvalues --- 0.00930 0.00972 0.01084 0.01510 0.01674 Eigenvalues --- 0.01780 0.01834 0.01982 0.02111 0.02125 Eigenvalues --- 0.02158 0.02162 0.02184 0.02186 0.02196 Eigenvalues --- 0.02215 0.02239 0.02250 0.02260 0.02272 Eigenvalues --- 0.02306 0.02324 0.02371 0.02397 0.02473 Eigenvalues --- 0.02538 0.03383 0.03717 0.04469 0.04627 Eigenvalues --- 0.04814 0.05018 0.05331 0.05488 0.05601 Eigenvalues --- 0.05635 0.05734 0.05932 0.07199 0.07285 Eigenvalues --- 0.08085 0.08534 0.08805 0.09562 0.12856 Eigenvalues --- 0.14859 0.15517 0.15804 0.15978 0.15990 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16032 Eigenvalues --- 0.16050 0.16078 0.16160 0.16858 0.18076 Eigenvalues --- 0.19171 0.19613 0.20588 0.21840 0.22188 Eigenvalues --- 0.22436 0.23003 0.23283 0.23373 0.23731 Eigenvalues --- 0.24056 0.24275 0.24590 0.24969 0.24976 Eigenvalues --- 0.25099 0.25585 0.25675 0.26093 0.27871 Eigenvalues --- 0.28243 0.28810 0.29919 0.30183 0.31080 Eigenvalues --- 0.32750 0.34723 0.35759 0.37056 0.37484 Eigenvalues --- 0.38067 0.39423 0.41202 0.42398 0.42933 Eigenvalues --- 0.43894 0.43977 0.45258 0.46018 0.46283 Eigenvalues --- 0.46933 0.47183 0.47379 0.47580 0.47908 Eigenvalues --- 0.48423 0.48557 0.49481 0.49705 0.49875 Eigenvalues --- 0.50494 0.51424 0.52057 0.52400 0.52753 Eigenvalues --- 0.53245 0.54683 0.55554 0.59297 0.59503 Eigenvalues --- 0.61049 0.62064 0.62678 0.63687 0.64348 Eigenvalues --- 0.65232 0.66158 0.67834 0.67920 0.74756 Eigenvalues --- 0.78877 1.02031 1.38799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.15652441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31044395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 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-0.00000 3.13456 D102 -0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 -0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.124750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904995 8.064268 6.675684 2 9 0 -1.752087 11.004197 3.035844 3 9 0 2.296330 9.258785 -0.100021 4 8 0 1.182297 8.323110 4.443775 5 7 0 1.088860 11.261557 5.002158 6 7 0 2.345373 11.047041 5.440341 7 7 0 2.230158 12.965984 4.247757 8 7 0 -0.469178 7.321266 6.504809 9 7 0 3.560768 4.031841 12.060170 10 6 0 2.985806 12.095779 4.963094 11 6 0 1.043349 12.403352 4.290510 12 6 0 0.041201 10.303148 5.229385 13 6 0 0.060700 9.131446 4.219261 14 6 0 -1.251241 8.299384 4.378404 15 6 0 -1.236360 7.070973 3.468126 16 6 0 -1.416649 7.872528 5.805724 17 6 0 -2.172760 7.350940 8.051048 18 6 0 -0.872584 7.022501 7.785898 19 6 0 2.813047 4.542558 11.337319 20 6 0 0.073907 6.393683 8.712179 21 6 0 -0.174348 6.353331 10.086974 22 6 0 0.717552 5.746441 10.949450 23 6 0 1.888253 5.170102 10.448207 24 6 0 2.150187 5.213567 9.076936 25 6 0 1.249495 5.820088 8.221392 26 6 0 0.169083 9.642182 2.794996 27 6 0 1.207099 9.216999 1.972988 28 6 0 1.289299 9.684016 0.674075 29 6 0 0.369490 10.570369 0.144972 30 6 0 -0.666686 11.007040 0.957907 31 6 0 -0.744663 10.537901 2.253325 32 1 0 4.037224 12.242244 5.144317 33 1 0 0.133738 12.770104 3.844100 34 1 0 1.064413 7.914939 5.314804 35 1 0 -2.087820 8.945202 4.109634 36 1 0 -2.732568 7.191873 8.956080 37 1 0 -1.064037 6.817196 10.490095 38 1 0 0.522176 5.721159 12.011690 39 1 0 3.056736 4.769653 8.691756 40 1 0 1.444431 5.849673 7.159619 41 1 0 1.945722 8.532844 2.358664 42 1 0 0.472479 10.911529 -0.874150 43 1 0 -1.409198 11.707128 0.604454 44 1 0 -0.911003 10.826164 5.183062 45 1 0 0.174130 9.901060 6.231362 46 1 0 -0.369847 6.454997 3.699081 47 1 0 -2.138614 6.477991 3.608787 48 1 0 -1.178033 7.372877 2.423919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664159 4.216765 4.771020 0.000000 5 N 5.382771 3.464622 5.612602 2.992490 0.000000 6 N 6.163552 4.751065 5.822016 3.125010 1.347904 7 N 7.502762 4.601697 5.714094 4.763688 2.185579 8 N 2.552343 5.219535 7.417937 2.824699 4.495702 9 N 9.330554 12.580884 13.296239 9.059889 10.401666 10 C 7.340816 5.230055 5.844574 4.213712 2.072644 11 C 6.332940 3.368425 5.543918 4.085484 1.346184 12 C 3.972962 2.918727 5.880380 2.416575 1.437975 13 C 3.996026 2.862493 4.865229 1.400641 2.491469 14 C 2.840366 3.060935 5.793271 2.434532 3.826175 15 C 3.749588 3.990374 5.477051 2.893033 5.031987 16 C 1.734580 4.194294 7.112365 2.968577 4.290550 17 C 1.713660 6.218965 9.489603 5.021349 5.935219 18 C 2.539399 6.260227 8.788100 4.133269 5.437469 19 C 8.174918 11.467681 12.382347 8.029500 9.394255 20 C 3.976433 7.537365 9.529052 4.813573 6.204078 21 C 4.692615 8.592918 10.877535 6.129129 7.179257 22 C 6.063023 9.816734 11.701278 7.012776 8.119400 23 C 6.751544 10.110978 11.320290 6.818581 8.210013 24 C 6.280714 9.233305 10.030039 5.663237 7.369424 25 C 4.968435 7.923029 9.064569 4.532110 6.324465 26 C 5.196105 2.367274 3.612934 2.342013 2.887893 27 C 6.352437 3.616701 2.342121 2.627630 3.656511 28 C 7.499000 4.070732 1.339461 4.009258 4.610978 29 C 7.723535 3.611985 2.343712 4.918387 4.958577 30 C 6.809031 2.344339 3.599315 4.772158 4.416185 31 C 5.508462 1.358186 4.052408 3.662861 3.382539 32 H 8.245906 6.284468 6.279715 4.899079 3.110435 33 H 6.276676 2.707036 5.706334 4.608128 2.128162 34 H 4.198868 4.761285 5.713481 0.969119 3.361279 35 H 2.833449 2.346316 6.086074 3.345492 4.031550 36 H 2.447653 7.109454 10.562901 6.080030 6.840989 37 H 4.415206 8.577310 11.375587 6.623578 7.382735 38 H 6.760815 10.660608 12.741897 8.029897 8.952691 39 H 7.103609 9.694516 9.900801 5.846872 7.722077 40 H 4.904705 7.334327 8.065367 3.682718 5.836913 41 H 6.510429 4.498883 2.587479 2.230357 3.894630 42 H 8.747240 4.499481 2.580169 5.956851 5.918905 43 H 7.236551 2.554084 4.496843 5.736533 5.077266 44 H 3.719139 2.312934 6.376097 3.345703 2.054689 45 H 3.612788 3.890830 6.708401 2.588783 2.049055 46 H 4.228108 4.800592 5.422444 2.540387 5.189302 47 H 3.536874 4.578669 6.415356 3.889746 5.936378 48 H 4.640898 3.726993 4.690215 3.248680 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789174 6.651582 0.000000 9 N 9.721746 11.942497 7.610704 0.000000 10 C 1.318245 1.356455 6.091779 10.757609 0.000000 11 C 2.203851 1.314115 5.746169 11.695607 2.078488 12 C 2.430451 3.584108 3.283110 9.918481 3.457620 13 C 3.221843 4.405797 2.963317 9.986806 4.230462 14 C 4.648974 5.823604 2.467780 10.018827 5.719007 15 C 5.703294 6.883003 3.142079 10.299126 6.731291 16 C 4.935975 6.455212 1.300119 8.868125 6.158529 17 C 6.394567 8.085755 2.300854 7.743566 7.658966 18 C 5.661608 7.580927 1.375931 6.846025 6.970907 19 C 8.792120 11.025233 6.468954 1.158634 9.884924 20 C 6.125212 8.232595 2.455164 5.380106 7.419480 21 C 7.069025 9.143593 3.722329 4.820157 8.319641 22 C 7.816422 9.966066 4.862431 3.501061 9.016403 23 C 7.734734 9.966859 5.073005 2.586768 8.902589 24 C 6.876943 9.133857 4.233120 3.505125 8.061438 25 C 6.021315 8.235005 2.855526 4.824524 7.281180 26 C 3.702393 4.172074 4.422300 11.350018 4.319110 27 C 4.082555 4.502901 5.190483 11.583474 4.515740 28 C 5.068572 4.942442 6.532403 12.913164 5.204846 29 C 5.672059 5.102342 7.190796 13.960965 5.690895 30 C 5.400585 4.801279 6.662737 13.776248 5.528795 31 C 4.468178 4.326997 5.338329 12.531551 4.866850 32 H 2.092486 2.143154 6.809891 10.745545 1.076928 33 H 3.226184 2.143894 6.093662 12.474197 3.137061 34 H 3.386249 5.292505 2.029892 8.173751 4.614636 35 H 5.083474 5.901754 3.315726 10.920563 6.032927 36 H 7.280675 8.951945 3.338923 7.695925 8.525962 37 H 7.417256 9.360882 4.060844 5.622470 8.649417 38 H 8.652843 10.755619 5.819696 3.476951 9.817736 39 H 7.105162 9.360139 4.870886 3.484915 8.220709 40 H 5.547995 7.729049 2.501252 5.639042 6.798117 41 H 3.997203 4.827246 4.948755 10.816035 4.534240 42 H 6.587783 5.791731 8.259887 14.972116 6.464726 43 H 6.157785 5.301253 7.411721 14.657559 6.202004 44 H 3.273983 3.914143 3.771808 10.651487 4.104318 45 H 2.579396 4.189952 2.672817 8.938235 3.785606 46 H 5.611708 7.032355 2.938094 9.551399 6.684052 47 H 6.658600 7.847835 3.447474 10.482961 7.723560 48 H 5.917151 6.798897 4.142319 11.246159 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417024 1.547132 0.000000 14 C 4.702704 2.531727 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373624 2.892301 2.506850 1.498936 2.477773 17 C 7.071908 4.645313 4.779240 3.903468 4.685980 18 C 6.696425 4.258334 4.247301 3.658528 4.333341 19 C 10.704272 8.841628 8.905058 8.891495 9.204063 20 C 7.523769 5.235918 5.261352 4.916230 5.447533 21 C 8.466673 6.264478 6.496401 6.126549 6.741812 22 C 9.421364 7.344398 7.562087 7.319311 7.844895 23 C 9.536824 7.549561 7.604733 7.516072 7.880232 24 C 8.707926 6.719770 6.581241 6.570250 6.810096 25 C 7.670313 5.523578 5.328731 5.212403 5.507969 26 C 3.259595 2.525762 1.516947 2.515473 3.006574 27 C 3.943421 3.625350 2.523350 3.559702 3.579295 28 C 4.531433 4.763604 3.792510 4.700383 4.584067 29 C 4.582510 5.102003 4.331937 5.070116 5.086047 30 C 3.997518 4.386581 3.831889 4.401466 4.703014 31 C 3.290444 3.087009 2.547868 3.127865 3.706359 32 H 3.117407 4.442469 5.132790 6.640830 7.573793 33 H 1.077581 2.830804 3.658677 4.710731 5.873553 34 H 4.603854 2.599577 1.920297 2.527230 3.068559 35 H 4.668591 2.762352 2.159362 1.090497 2.156212 36 H 7.948875 5.591250 5.831101 4.937208 5.689542 37 H 8.607037 6.406909 6.778211 6.291638 7.028667 38 H 10.224478 8.199123 8.518507 8.249807 8.826491 39 H 9.038698 7.190343 6.928540 7.044336 7.142343 40 H 7.165428 5.052553 4.618490 4.582891 4.722853 41 H 4.418952 3.873269 2.715410 3.788723 3.673366 42 H 5.406028 6.148924 5.411201 6.114232 6.043621 43 H 4.481822 5.046266 4.675636 5.087275 5.452011 44 H 2.665270 1.087374 2.178345 2.673547 4.141053 45 H 3.283887 1.087797 2.157249 2.833814 4.199327 46 H 6.142462 4.161616 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807270 4.235996 2.801835 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022229 2.496051 3.710362 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522066 4.930383 3.751822 2.449279 2.415918 25 C 4.142014 3.752913 2.477634 3.712921 1.397101 26 C 3.835454 6.193553 5.732094 10.294075 6.750915 27 C 4.835444 7.200586 6.552162 10.588681 7.394047 28 C 6.077620 8.476369 7.895279 11.935710 8.770096 29 C 6.520180 8.906952 8.515507 12.945041 9.535675 30 C 5.821421 8.120836 7.908249 12.713389 9.053191 31 C 4.491695 6.768292 6.556201 11.450781 7.717603 32 H 7.019730 8.422460 7.637400 9.956758 7.914744 33 H 5.498902 7.237796 7.041690 11.446377 8.022501 34 H 2.529519 4.276028 3.264155 7.120489 3.851945 35 H 2.116087 4.252486 4.323020 9.779632 5.689177 36 H 3.481332 1.075997 2.203985 6.591131 2.927951 37 H 4.814706 2.731867 2.718729 4.574226 2.152968 38 H 6.848463 5.060192 4.636395 2.663075 3.397059 39 H 6.161832 5.866956 4.619032 2.666451 3.396344 40 H 3.756428 4.016530 2.671387 4.586375 2.141196 41 H 4.860430 7.124748 6.299115 9.863614 6.960377 42 H 7.577932 9.966656 9.588022 13.970040 10.605069 43 H 6.461999 8.660899 8.591090 13.577658 9.806503 44 H 3.060613 4.679162 4.609131 9.551289 5.750791 45 H 2.612793 3.914366 3.434865 7.858004 4.297230 46 H 2.746476 4.795084 4.156547 8.492992 5.033073 47 H 2.700463 4.527349 4.398588 9.380568 5.562999 48 H 3.426835 5.714416 5.382089 10.167995 6.486015 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006711 9.053880 9.029213 7.937265 6.724691 27 C 8.714687 9.636457 9.416512 8.208712 7.112197 28 C 10.091501 11.018835 10.782756 9.556888 8.479005 29 C 10.813074 11.837574 11.731418 10.566276 9.411064 30 C 10.258619 11.376333 11.430807 10.364253 9.128769 31 C 8.899548 10.035874 10.144044 9.126355 7.864621 32 H 8.766213 9.322835 9.097501 8.272164 7.647477 33 H 8.957867 10.007931 10.220205 9.410095 8.289049 34 H 5.171727 6.047474 5.879173 4.757095 3.587605 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920028 4.238647 5.259847 5.269687 4.275323 37 H 1.081307 2.128752 3.380931 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304923 9.114497 8.760825 7.496305 6.497334 42 H 11.888725 12.904872 12.773573 11.589029 10.452531 43 H 10.959297 12.127317 12.268063 11.252489 9.987174 44 H 6.678117 7.855381 8.218797 7.485612 6.241795 45 H 5.251054 6.310034 6.565209 5.828781 4.665936 46 H 6.391693 7.365619 7.231921 6.067375 4.845273 47 H 6.770582 7.910637 8.043873 7.063514 5.760924 48 H 7.795465 8.883874 8.868119 7.746116 6.474159 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219400 5.217187 5.837695 6.421907 6.417050 33 H 3.299358 4.156648 4.572562 4.310216 3.475512 34 H 3.183459 3.589353 4.971576 5.853322 5.616078 35 H 2.703269 3.936448 4.873792 4.939441 4.025441 36 H 7.237578 8.269563 9.538228 9.933409 9.099128 37 H 8.289492 9.135548 10.493384 11.097877 10.419947 38 H 10.022302 10.652021 12.034709 12.820184 12.310160 39 H 8.176298 8.266915 9.568595 10.673195 10.610433 40 H 5.921112 6.188405 7.535817 8.523247 8.337654 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373383 2.160341 1.079989 44 H 2.875979 4.168974 5.145561 5.204559 4.236076 45 H 3.446106 4.434942 5.672226 6.126196 5.453392 46 H 3.356481 3.618675 4.725462 5.487676 5.321958 47 H 3.999979 4.622965 5.535497 5.919135 5.450323 48 H 2.664989 3.048439 3.806711 4.220471 3.951937 31 32 33 34 35 31 C 0.000000 32 H 5.842009 0.000000 33 H 2.878348 4.148060 0.000000 34 H 4.418749 5.252831 5.157689 0.000000 35 H 2.790456 7.032583 4.431219 3.528519 0.000000 36 H 7.750780 9.266383 8.091026 5.310252 5.194025 37 H 9.043785 9.166862 9.002280 5.702542 6.803443 38 H 10.955892 10.101530 10.795741 7.067883 8.924630 39 H 9.443342 8.329783 9.800556 5.026528 8.055899 40 H 7.130452 7.186722 7.784790 2.795189 5.600135 41 H 3.357011 5.088603 4.841919 3.145993 4.416491 42 H 3.376704 7.120404 5.082413 6.901672 5.937985 43 H 2.127786 7.110571 3.742443 6.533517 4.513873 44 H 2.948580 5.147012 2.581319 3.520632 2.464785 45 H 4.132133 4.646106 3.732568 2.361643 3.245275 46 H 4.347505 7.416414 6.336813 2.607507 3.053049 47 H 4.501472 8.586352 6.694001 3.903165 2.518047 48 H 3.199108 7.636112 5.733038 3.698596 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297299 0.000000 38 H 4.700331 2.456139 0.000000 39 H 6.281166 4.940367 4.283844 0.000000 40 H 4.740895 4.280255 4.940613 2.472532 0.000000 41 H 8.198200 8.838681 10.154455 7.450101 5.522669 42 H 10.988247 12.176638 13.891986 11.657940 9.545078 43 H 9.585848 11.034332 13.026399 11.553250 9.242465 44 H 5.546335 6.652808 8.645533 8.045819 5.849813 45 H 4.817953 5.401860 7.141771 6.379207 4.346155 46 H 5.810462 6.836005 8.392478 6.285591 3.953903 47 H 5.427333 6.972961 8.846546 7.466368 5.083444 48 H 6.717028 8.086098 9.876449 7.999739 5.623551 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213785 4.689131 0.000000 45 H 4.473068 7.183199 6.118080 1.769820 0.000000 46 H 3.387628 6.440856 6.183999 4.647811 4.310882 47 H 4.739940 6.824280 6.074697 4.784557 4.893269 48 H 3.332811 5.111116 4.706339 4.428247 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3119402722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2721376782 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000006 0.000008 -0.000009 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 -0.000001606 -0.000001658 2 9 0.000000131 -0.000000657 -0.000000556 3 9 0.000002430 0.000001750 0.000001075 4 8 0.000000658 0.000000396 0.000000500 5 7 -0.000000939 0.000000517 0.000001025 6 7 -0.000001297 0.000000785 0.000001240 7 7 -0.000001294 0.000001185 0.000001772 8 7 -0.000000037 -0.000000559 -0.000000380 9 7 -0.000001269 0.000000636 0.000000810 10 6 -0.000001209 0.000001365 0.000001801 11 6 -0.000001242 0.000000333 0.000000692 12 6 -0.000000955 -0.000000179 -0.000000138 13 6 0.000000655 0.000000166 0.000000088 14 6 0.000000516 -0.000000731 -0.000000790 15 6 0.000001640 -0.000000457 -0.000001065 16 6 0.000000002 -0.000000851 -0.000000962 17 6 -0.000000793 -0.000001601 -0.000001453 18 6 -0.000000438 -0.000000833 -0.000000789 19 6 -0.000001096 0.000000005 0.000000753 20 6 -0.000000632 -0.000000621 -0.000000432 21 6 -0.000001354 -0.000000898 -0.000000602 22 6 -0.000001386 -0.000000674 -0.000000147 23 6 -0.000000925 0.000000045 0.000000232 24 6 -0.000000269 0.000000304 0.000000345 25 6 -0.000000002 -0.000000031 -0.000000006 26 6 0.000000704 0.000000435 -0.000000029 27 6 0.000001479 0.000000959 0.000000378 28 6 0.000001804 0.000001076 0.000000781 29 6 0.000001792 0.000000793 0.000000353 30 6 0.000001199 0.000000260 -0.000000385 31 6 0.000000565 -0.000000076 -0.000000013 32 1 -0.000001682 0.000001692 0.000002356 33 1 -0.000001072 0.000000125 0.000000586 34 1 0.000000417 0.000000513 0.000000147 35 1 0.000000388 -0.000000759 -0.000001185 36 1 -0.000001196 -0.000001894 -0.000001724 37 1 -0.000001677 -0.000001457 -0.000000934 38 1 -0.000001989 -0.000000901 -0.000000407 39 1 0.000000010 0.000000784 0.000000806 40 1 0.000000364 0.000000215 0.000000262 41 1 0.000001442 0.000001227 0.000000737 42 1 0.000001990 0.000000996 0.000000451 43 1 0.000000941 -0.000000070 -0.000000326 44 1 -0.000000809 -0.000000515 -0.000000166 45 1 -0.000000959 -0.000000135 0.000000074 46 1 0.000001729 -0.000000007 -0.000000672 47 1 0.000001869 -0.000000829 -0.000001547 48 1 0.000002031 -0.000000221 -0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000083 Search for a local minimum. Step number 32 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= 1.41D-11 DEPred=-6.12D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00188 0.00282 0.00382 0.00593 0.00657 Eigenvalues --- 0.00780 0.00916 0.01097 0.01474 0.01673 Eigenvalues --- 0.01777 0.01834 0.02027 0.02056 0.02119 Eigenvalues --- 0.02156 0.02160 0.02184 0.02189 0.02195 Eigenvalues --- 0.02215 0.02234 0.02257 0.02262 0.02274 Eigenvalues --- 0.02315 0.02330 0.02374 0.02409 0.02469 Eigenvalues --- 0.02533 0.03247 0.03817 0.04478 0.04631 Eigenvalues --- 0.04815 0.05000 0.05256 0.05486 0.05604 Eigenvalues --- 0.05684 0.05740 0.05851 0.07139 0.07265 Eigenvalues --- 0.08139 0.08582 0.08756 0.09701 0.12713 Eigenvalues --- 0.15460 0.15664 0.15868 0.15913 0.15985 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16025 Eigenvalues --- 0.16040 0.16073 0.16218 0.16834 0.17928 Eigenvalues --- 0.19103 0.19427 0.20568 0.22013 0.22353 Eigenvalues --- 0.22623 0.23003 0.23321 0.23386 0.23751 Eigenvalues --- 0.24014 0.24543 0.24663 0.24919 0.24992 Eigenvalues --- 0.25098 0.25631 0.25645 0.25886 0.27956 Eigenvalues --- 0.28749 0.29169 0.29837 0.30266 0.31217 Eigenvalues --- 0.33210 0.34863 0.35781 0.37052 0.38134 Eigenvalues --- 0.38549 0.39678 0.41278 0.42435 0.43032 Eigenvalues --- 0.44098 0.44113 0.45547 0.46048 0.46200 Eigenvalues --- 0.46910 0.47191 0.47372 0.47541 0.47971 Eigenvalues --- 0.48221 0.48564 0.49298 0.49742 0.50002 Eigenvalues --- 0.50527 0.51566 0.52041 0.52883 0.53052 Eigenvalues --- 0.53736 0.54729 0.55648 0.59303 0.59571 Eigenvalues --- 0.61305 0.62092 0.62713 0.63669 0.64833 Eigenvalues --- 0.65540 0.66231 0.67847 0.68159 0.74550 Eigenvalues --- 0.78886 1.02930 1.38953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.78036011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88167395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92366 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92569 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 -0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24269 0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 -0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07659 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 -0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00000 -0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00000 0.00000 3.14250 D1 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13546 -0.00000 0.00000 -0.00001 -0.00001 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14842 -0.00000 0.00000 -0.00001 -0.00001 1.14841 D6 -0.95340 -0.00000 0.00000 -0.00001 -0.00001 -0.95341 D7 -3.03069 -0.00000 0.00000 -0.00001 -0.00001 -3.03071 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07641 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00874 -0.00000 0.00000 -0.00000 -0.00000 -0.00874 D11 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 -0.00000 0.00000 -0.00001 -0.00001 -3.07212 D13 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D14 -1.41112 0.00000 0.00000 -0.00001 -0.00001 -1.41113 D15 2.73449 -0.00000 0.00000 -0.00001 -0.00001 2.73447 D16 0.68390 0.00000 0.00000 -0.00001 -0.00001 0.68389 D17 1.64417 0.00000 0.00000 -0.00000 -0.00000 1.64417 D18 -0.49340 -0.00000 0.00000 -0.00001 -0.00001 -0.49341 D19 -2.54399 -0.00000 0.00000 -0.00001 -0.00001 -2.54400 D20 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D21 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D28 0.01033 0.00000 0.00000 -0.00000 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D102 -0.01706 0.00000 0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.185801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905002 8.064244 6.675673 2 9 0 -1.752087 11.004203 3.035857 3 9 0 2.296304 9.258788 -0.100040 4 8 0 1.182298 8.323106 4.443762 5 7 0 1.088879 11.261543 5.002159 6 7 0 2.345386 11.047018 5.440351 7 7 0 2.230196 12.965962 4.247767 8 7 0 -0.469176 7.321271 6.504810 9 7 0 3.560776 4.031881 12.060189 10 6 0 2.985832 12.095750 4.963110 11 6 0 1.043383 12.403338 4.290509 12 6 0 0.041210 10.303143 5.229383 13 6 0 0.060701 9.131444 4.219256 14 6 0 -1.251242 8.299385 4.378402 15 6 0 -1.236368 7.070979 3.468118 16 6 0 -1.416649 7.872523 5.805721 17 6 0 -2.172769 7.350915 8.051037 18 6 0 -0.872588 7.022494 7.785895 19 6 0 2.813051 4.542588 11.337334 20 6 0 0.073905 6.393684 8.712179 21 6 0 -0.174368 6.353307 10.086971 22 6 0 0.717534 5.746427 10.949451 23 6 0 1.888255 5.170121 10.448218 24 6 0 2.150207 5.213610 9.076950 25 6 0 1.249512 5.820121 8.221401 26 6 0 0.169077 9.642184 2.794992 27 6 0 1.207086 9.216999 1.972976 28 6 0 1.289279 9.684019 0.674063 29 6 0 0.369468 10.570376 0.144969 30 6 0 -0.666701 11.007047 0.957912 31 6 0 -0.744671 10.537906 2.253329 32 1 0 4.037249 12.242207 5.144341 33 1 0 0.133778 12.770097 3.844092 34 1 0 1.064423 7.914943 5.314795 35 1 0 -2.087820 8.945208 4.109637 36 1 0 -2.732582 7.191839 8.956064 37 1 0 -1.064074 6.817145 10.490086 38 1 0 0.522143 5.721126 12.011688 39 1 0 3.056771 4.769722 8.691777 40 1 0 1.444462 5.849724 7.159632 41 1 0 1.945710 8.532842 2.358645 42 1 0 0.472450 10.911538 -0.874153 43 1 0 -1.409214 11.707138 0.604466 44 1 0 -0.910989 10.826168 5.183064 45 1 0 0.174139 9.901052 6.231358 46 1 0 -0.369856 6.455000 3.699067 47 1 0 -2.138623 6.477998 3.608781 48 1 0 -1.178046 7.372887 2.423912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818800 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664168 4.216763 4.771022 0.000000 5 N 5.382793 3.464629 5.612605 2.992482 0.000000 6 N 6.163566 4.751075 5.822036 3.125005 1.347904 7 N 7.502789 4.601717 5.714099 4.763677 2.185579 8 N 2.552343 5.219529 7.417944 2.824705 4.495692 9 N 9.330555 12.580872 13.296263 9.059896 10.401638 10 C 7.340834 5.230072 5.844595 4.213704 2.072644 11 C 6.332969 3.368439 5.543909 4.085472 1.346184 12 C 3.972983 2.918724 5.880380 2.416574 1.437975 13 C 3.996035 2.862492 4.865229 1.400641 2.491467 14 C 2.840365 3.060933 5.793270 2.434533 3.826175 15 C 3.749577 3.990372 5.477046 2.893035 5.031986 16 C 1.734581 4.194292 7.112367 2.968583 4.290552 17 C 1.713660 6.218965 9.489608 5.021361 5.935236 18 C 2.539399 6.260223 8.788109 4.133280 5.437470 19 C 8.174918 11.467671 12.382370 8.029508 9.394231 20 C 3.976433 7.537358 9.529065 4.813584 6.204069 21 C 4.692613 8.592917 10.877556 6.129148 7.179268 22 C 6.063021 9.816731 11.701301 7.012794 8.119402 23 C 6.751544 10.110968 11.320311 6.818590 8.209992 24 C 6.280715 9.233291 10.030053 5.663236 7.369385 25 C 4.968436 7.923015 9.064579 4.532108 6.324429 26 C 5.196108 2.367273 3.612935 2.342014 2.887897 27 C 6.352439 3.616700 2.342122 2.627631 3.656513 28 C 7.498999 4.070732 1.339461 4.009259 4.610982 29 C 7.723532 3.611985 2.343712 4.918388 4.958584 30 C 6.809029 2.344339 3.599315 4.772158 4.416194 31 C 5.508463 1.358186 4.052409 3.662861 3.382547 32 H 8.245921 6.284486 6.279746 4.899072 3.110434 33 H 6.276710 2.707048 5.706311 4.608116 2.128162 34 H 4.198883 4.761283 5.713483 0.969118 3.361261 35 H 2.833448 2.346312 6.086070 3.345493 4.031553 36 H 2.447652 7.109454 10.562906 6.080043 6.841011 37 H 4.415203 8.577316 11.375612 6.623605 7.382766 38 H 6.760812 10.660608 12.741925 8.029919 8.952704 39 H 7.103611 9.694498 9.900811 5.846863 7.722022 40 H 4.904708 7.334310 8.065370 3.682702 5.836858 41 H 6.510432 4.498882 2.587479 2.230359 3.894629 42 H 8.747236 4.499481 2.580170 5.956852 5.918913 43 H 7.236548 2.554084 4.496844 5.736533 5.077276 44 H 3.719166 2.312929 6.376095 3.345704 2.054690 45 H 3.612809 3.890824 6.708404 2.588783 2.049052 46 H 4.228099 4.800589 5.422439 2.540388 5.189298 47 H 3.536855 4.578667 6.415351 3.889748 5.936378 48 H 4.640886 3.726990 4.690209 3.248682 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789157 6.651571 0.000000 9 N 9.721706 11.942453 7.610705 0.000000 10 C 1.318245 1.356455 6.091763 10.757559 0.000000 11 C 2.203850 1.314115 5.746162 11.695576 2.078487 12 C 2.430450 3.584109 3.283104 9.918467 3.457620 13 C 3.221844 4.405797 2.963318 9.986806 4.230463 14 C 4.648973 5.823608 2.467782 10.018830 5.719009 15 C 5.703293 6.883004 3.142090 10.299145 6.731293 16 C 4.935972 6.455216 1.300119 8.868126 6.158528 17 C 6.394575 8.085773 2.300854 7.743567 7.658977 18 C 5.661601 7.580926 1.375931 6.846026 6.970900 19 C 8.792083 11.025195 6.468955 1.158634 9.884880 20 C 6.125194 8.232582 2.455164 5.380107 7.419461 21 C 7.069028 9.143601 3.722330 4.820157 8.319643 22 C 7.816416 9.966063 4.862432 3.501061 9.016394 23 C 7.734701 9.966827 5.073005 2.586768 8.902551 24 C 6.876888 9.133804 4.233120 3.505125 8.061377 25 C 6.021264 8.234959 2.855525 4.824524 7.281125 26 C 3.702405 4.172082 4.422302 11.350022 4.319124 27 C 4.082571 4.502905 5.190488 11.583487 4.515755 28 C 5.068592 4.942452 6.532408 12.913180 5.204869 29 C 5.672082 5.102361 7.190799 13.960975 5.690923 30 C 5.400605 4.801303 6.662736 13.776250 5.528823 31 C 4.468194 4.327016 5.338327 12.531550 4.866872 32 H 2.092486 2.143153 6.809872 10.745484 1.076927 33 H 3.226183 2.143895 6.093659 12.474173 3.137061 34 H 3.386226 5.292483 2.029903 8.173756 4.614612 35 H 5.083475 5.901763 3.315725 10.920563 6.032932 36 H 7.280687 8.951968 3.338923 7.695926 8.525977 37 H 7.417282 9.360915 4.060846 5.622469 8.649444 38 H 8.652849 10.755629 5.819697 3.476952 9.817741 39 H 7.105088 9.360064 4.870885 3.484915 8.220625 40 H 5.547923 7.728983 2.501250 5.639042 6.798042 41 H 3.997216 4.827242 4.948764 10.816055 4.534248 42 H 6.587807 5.791752 8.259890 14.972129 6.464757 43 H 6.157806 5.301282 7.411719 14.657557 6.202034 44 H 3.273981 3.914147 3.771805 10.651472 4.104318 45 H 2.579388 4.189950 2.672808 8.938219 3.785600 46 H 5.611705 7.032352 2.938109 9.551426 6.684049 47 H 6.658598 7.847839 3.447484 10.482983 7.723561 48 H 5.917154 6.798900 4.142329 11.246181 6.789023 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702707 2.531728 1.561680 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373630 2.892306 2.506853 1.498937 2.477774 17 C 7.071930 4.645330 4.779249 3.903468 4.685974 18 C 6.696428 4.258338 4.247306 3.658530 4.333346 19 C 10.704245 8.841616 8.905058 8.891498 9.204082 20 C 7.523762 5.235916 5.261356 4.916232 5.447543 21 C 8.466685 6.264491 6.496412 6.126552 6.741818 22 C 9.421367 7.344404 7.562096 7.319314 7.844904 23 C 9.536803 7.549552 7.604735 7.516076 7.880248 24 C 8.707885 6.719746 6.581234 6.570252 6.810118 25 C 7.670277 5.523555 5.328724 5.212405 5.507990 26 C 3.259594 2.525762 1.516947 2.515472 3.006571 27 C 3.943414 3.625350 2.523350 3.559700 3.579291 28 C 4.531428 4.763604 3.792511 4.700381 4.584061 29 C 4.582512 5.102002 4.331937 5.070113 5.086041 30 C 3.997527 4.386580 3.831888 4.401463 4.703009 31 C 3.290452 3.087008 2.547868 3.127863 3.706355 32 H 3.117407 4.442468 5.132792 6.640831 7.573794 33 H 1.077581 2.830805 3.658672 4.710736 5.873551 34 H 4.603835 2.599570 1.920296 2.527237 3.068571 35 H 4.668598 2.762351 2.159361 1.090497 2.156212 36 H 7.948902 5.591269 5.831110 4.937207 5.689535 37 H 8.607072 6.406937 6.778231 6.291642 7.028667 38 H 10.224492 8.199137 8.518520 8.249810 8.826497 39 H 9.038638 7.190308 6.928527 7.044338 7.142369 40 H 7.165374 5.052517 4.618473 4.582892 4.722880 41 H 4.418941 3.873270 2.715411 3.788722 3.673363 42 H 5.406031 6.148923 5.411200 6.114228 6.043614 43 H 4.481835 5.046265 4.675635 5.087272 5.452005 44 H 2.665274 1.087374 2.178347 2.673553 4.141057 45 H 3.283887 1.087797 2.157247 2.833812 4.199326 46 H 6.142457 4.161616 2.760314 2.154088 1.087939 47 H 6.760146 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235995 2.801835 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022227 2.496051 3.710363 1.397613 22 C 5.960955 4.396480 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835455 6.193558 5.732099 10.294080 6.750920 27 C 4.835446 7.200592 6.552170 10.588695 7.394057 28 C 6.077621 8.476373 7.895286 11.935726 8.770106 29 C 6.520179 8.906953 8.515510 12.945051 9.535681 30 C 5.821419 8.120836 7.908250 12.713391 9.053192 31 C 4.491693 6.768294 6.556201 11.450780 7.717603 32 H 7.019726 8.422467 7.637389 9.956704 7.914720 33 H 5.498913 7.237823 7.041699 11.446357 8.022500 34 H 2.529530 4.276045 3.264171 7.120496 3.851957 35 H 2.116087 4.252484 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731863 2.718729 4.574226 2.152968 38 H 6.848463 5.060189 4.636395 2.663075 3.397059 39 H 6.161832 5.866958 4.619032 2.666451 3.396344 40 H 3.756428 4.016534 2.671388 4.586375 2.141196 41 H 4.860433 7.124756 6.299126 9.863633 6.960391 42 H 7.577930 9.966657 9.588025 13.970052 10.605075 43 H 6.461996 8.660897 8.591088 13.577657 9.806501 44 H 3.060622 4.679182 4.609137 9.551277 5.750790 45 H 2.612795 3.914385 3.434868 7.857989 4.297226 46 H 2.746478 4.795082 4.156556 8.493018 5.033089 47 H 2.700462 4.527338 4.398591 9.380587 5.563009 48 H 3.426835 5.714411 5.382094 10.168016 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006723 9.053891 9.029218 7.937263 6.724688 27 C 8.714704 9.636475 9.416525 8.208718 7.112201 28 C 10.091518 11.018853 10.782771 9.556896 8.479010 29 C 10.813086 11.837587 11.731427 10.566279 9.411065 30 C 10.258626 11.376339 11.430810 10.364249 9.128765 31 C 8.899554 10.035879 10.144043 9.126349 7.864614 32 H 8.766210 9.322820 9.097454 8.272092 7.647415 33 H 8.957884 10.007939 10.220190 9.410063 8.289021 34 H 5.171748 6.047491 5.879181 4.757093 3.587603 35 H 6.790270 8.055139 8.380814 7.520631 6.149029 36 H 2.920025 4.238645 5.259848 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304946 9.114520 8.760843 7.496315 6.497342 42 H 11.888737 12.904885 12.773584 11.589034 10.452534 43 H 10.959300 12.127319 12.268062 11.252483 9.987167 44 H 6.678128 7.855385 8.218787 7.485591 6.241776 45 H 5.251067 6.310039 6.565196 5.828752 4.665908 46 H 6.391704 7.365635 7.231944 6.067404 4.845300 47 H 6.770582 7.910643 8.043891 7.063541 5.760949 48 H 7.795472 8.883885 8.868137 7.746138 6.474180 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219417 5.217208 5.837726 6.421943 6.417083 33 H 3.299348 4.156630 4.572542 4.310201 3.475507 34 H 3.183459 3.589354 4.971578 5.853322 5.616078 35 H 2.703266 3.936445 4.873787 4.939436 4.025435 36 H 7.237584 8.269570 9.538232 9.933409 9.099127 37 H 8.289510 9.135570 10.493405 11.097893 10.419959 38 H 10.022317 10.652043 12.034731 12.820201 12.310170 39 H 8.176291 8.266916 9.568598 10.673195 10.610426 40 H 5.921102 6.188400 7.535815 8.523242 8.337645 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168973 5.145558 5.204556 4.236072 45 H 3.446106 4.434944 5.672227 6.126196 5.453391 46 H 3.356477 3.618670 4.725456 5.487670 5.321953 47 H 3.999976 4.622960 5.535491 5.919128 5.450317 48 H 2.664985 3.048434 3.806704 4.220464 3.951930 31 32 33 34 35 31 C 0.000000 32 H 5.842033 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418747 5.252805 5.157673 0.000000 35 H 2.790451 7.032587 4.431229 3.528524 0.000000 36 H 7.750781 9.266394 8.091059 5.310270 5.194023 37 H 9.043796 9.166886 9.002318 5.702570 6.803443 38 H 10.955900 10.101530 10.795760 7.067905 8.924630 39 H 9.443332 8.329686 9.800507 5.026517 8.055898 40 H 7.130439 7.186639 7.784745 2.795171 5.600135 41 H 3.357011 5.088617 4.841899 3.145995 4.416489 42 H 3.376704 7.120445 5.082399 6.901673 5.937979 43 H 2.127786 7.110606 3.742444 6.533516 4.513867 44 H 2.948576 5.147011 2.581326 3.520630 2.464789 45 H 4.132131 4.646098 3.732571 2.361636 3.245272 46 H 4.347501 7.416411 6.336808 2.607521 3.053048 47 H 4.501468 8.586352 6.694004 3.903178 2.518048 48 H 3.199103 7.636119 5.733033 3.698607 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297290 0.000000 38 H 4.700327 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740901 4.280255 4.940613 2.472531 0.000000 41 H 8.198209 8.838708 10.154483 7.450106 5.522667 42 H 10.988246 12.176654 13.892003 11.657943 9.545076 43 H 9.585845 11.034340 13.026404 11.553240 9.242455 44 H 5.546357 6.652833 8.645543 8.045789 5.849783 45 H 4.817976 5.401891 7.141786 6.379167 4.346110 46 H 5.810458 6.836011 8.392491 6.285625 3.953938 47 H 5.427319 6.972950 8.846546 7.466402 5.083480 48 H 6.717020 8.086099 9.876457 7.999767 5.623577 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213781 4.689126 0.000000 45 H 4.473071 7.183199 6.118077 1.769820 0.000000 46 H 3.387624 6.440850 6.183994 4.647815 4.310882 47 H 4.739937 6.824272 6.074690 4.784562 4.893269 48 H 3.332807 5.111108 4.706332 4.428248 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113854905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715829167 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000003 -0.000008 0.000010 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000365 -0.000001754 -0.000001772 2 9 -0.000000071 -0.000000508 -0.000000598 3 9 0.000002360 0.000001733 0.000001112 4 8 0.000000588 0.000000728 -0.000000199 5 7 -0.000001098 0.000000813 0.000000594 6 7 -0.000000846 0.000000746 0.000001607 7 7 -0.000001900 0.000000774 0.000001548 8 7 -0.000000010 -0.000000593 -0.000000647 9 7 -0.000001176 0.000000451 0.000000937 10 6 -0.000001266 0.000001296 0.000001808 11 6 -0.000001143 0.000000840 0.000000809 12 6 -0.000000722 -0.000000236 0.000000205 13 6 0.000000134 -0.000000081 -0.000000112 14 6 0.000000732 -0.000000513 -0.000000824 15 6 0.000001651 -0.000000363 -0.000000920 16 6 0.000000149 -0.000000634 -0.000000906 17 6 -0.000000806 -0.000001406 -0.000001334 18 6 -0.000000372 -0.000000873 -0.000000951 19 6 -0.000001220 0.000000285 0.000000553 20 6 -0.000000644 -0.000000641 -0.000000480 21 6 -0.000001299 -0.000000938 -0.000000514 22 6 -0.000001359 -0.000000684 -0.000000218 23 6 -0.000000922 -0.000000050 0.000000265 24 6 -0.000000295 0.000000261 0.000000470 25 6 -0.000000111 -0.000000006 0.000000061 26 6 0.000000903 0.000000306 0.000000182 27 6 0.000001454 0.000000914 0.000000445 28 6 0.000001804 0.000001206 0.000000648 29 6 0.000001710 0.000000769 0.000000332 30 6 0.000001003 0.000000329 -0.000000228 31 6 0.000000813 0.000000023 -0.000000327 32 1 -0.000001462 0.000001715 0.000002423 33 1 -0.000000956 0.000000042 0.000000649 34 1 0.000000239 0.000000091 0.000000873 35 1 0.000000463 -0.000000925 -0.000001100 36 1 -0.000001130 -0.000001917 -0.000001700 37 1 -0.000001710 -0.000001364 -0.000000930 38 1 -0.000001959 -0.000000881 -0.000000328 39 1 0.000000091 0.000000735 0.000000779 40 1 0.000000357 0.000000227 0.000000133 41 1 0.000001549 0.000001180 0.000000805 42 1 0.000002054 0.000001001 0.000000442 43 1 0.000001039 -0.000000145 -0.000000333 44 1 -0.000000864 -0.000000553 -0.000000345 45 1 -0.000001055 -0.000000213 0.000000218 46 1 0.000001823 -0.000000093 -0.000000674 47 1 0.000001806 -0.000000855 -0.000001524 48 1 0.000002038 -0.000000236 -0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000666 RMS 0.000000083 Search for a local minimum. Step number 33 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 2.41D-11 DEPred=-1.19D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00185 0.00308 0.00510 0.00638 0.00701 Eigenvalues --- 0.00768 0.00942 0.01102 0.01469 0.01661 Eigenvalues --- 0.01782 0.01833 0.02035 0.02082 0.02119 Eigenvalues --- 0.02156 0.02160 0.02184 0.02188 0.02196 Eigenvalues --- 0.02215 0.02236 0.02262 0.02267 0.02278 Eigenvalues --- 0.02317 0.02339 0.02377 0.02418 0.02479 Eigenvalues --- 0.02540 0.03307 0.03685 0.04628 0.04774 Eigenvalues --- 0.04824 0.05034 0.05388 0.05535 0.05608 Eigenvalues --- 0.05716 0.05750 0.05883 0.07189 0.07261 Eigenvalues --- 0.08132 0.08216 0.08753 0.09614 0.12817 Eigenvalues --- 0.15446 0.15515 0.15824 0.15962 0.15987 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16024 Eigenvalues --- 0.16040 0.16082 0.16188 0.16854 0.18046 Eigenvalues --- 0.19126 0.19632 0.21999 0.22073 0.22358 Eigenvalues --- 0.22600 0.23014 0.23342 0.23392 0.23801 Eigenvalues --- 0.24112 0.24523 0.24649 0.24950 0.24998 Eigenvalues --- 0.25205 0.25640 0.25853 0.26042 0.28028 Eigenvalues --- 0.28505 0.29037 0.29891 0.30809 0.31143 Eigenvalues --- 0.33245 0.34929 0.35817 0.37032 0.38226 Eigenvalues --- 0.38766 0.39806 0.41402 0.42450 0.43043 Eigenvalues --- 0.43832 0.44102 0.45407 0.45976 0.46113 Eigenvalues --- 0.46842 0.47203 0.47364 0.47372 0.47718 Eigenvalues --- 0.48472 0.48879 0.49095 0.49781 0.49946 Eigenvalues --- 0.50502 0.51406 0.51985 0.52774 0.53170 Eigenvalues --- 0.53554 0.54836 0.55377 0.58982 0.59560 Eigenvalues --- 0.61288 0.62045 0.62685 0.63669 0.64928 Eigenvalues --- 0.65615 0.66305 0.67784 0.67902 0.74652 Eigenvalues --- 0.78870 1.04037 1.38963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.80064536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85336378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91928 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.208434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064255 6.675678 2 9 0 -1.752086 11.004199 3.035852 3 9 0 2.296318 9.258789 -0.100030 4 8 0 1.182299 8.323106 4.443768 5 7 0 1.088870 11.261551 5.002158 6 7 0 2.345382 11.047029 5.440340 7 7 0 2.230174 12.965974 4.247758 8 7 0 -0.469177 7.321269 6.504811 9 7 0 3.560774 4.031864 12.060181 10 6 0 2.985819 12.095765 4.963095 11 6 0 1.043364 12.403346 4.290509 12 6 0 0.041207 10.303145 5.229384 13 6 0 0.060702 9.131444 4.219259 14 6 0 -1.251240 8.299385 4.378403 15 6 0 -1.236365 7.070976 3.468122 16 6 0 -1.416648 7.872526 5.805723 17 6 0 -2.172766 7.350925 8.051042 18 6 0 -0.872587 7.022497 7.785897 19 6 0 2.813049 4.542573 11.337328 20 6 0 0.073905 6.393682 8.712180 21 6 0 -0.174359 6.353318 10.086973 22 6 0 0.717542 5.746432 10.949452 23 6 0 1.888253 5.170111 10.448214 24 6 0 2.150196 5.213588 9.076944 25 6 0 1.249503 5.820103 8.221398 26 6 0 0.169081 9.642183 2.794995 27 6 0 1.207094 9.217000 1.972982 28 6 0 1.289290 9.684019 0.674069 29 6 0 0.369480 10.570374 0.144972 30 6 0 -0.666693 11.007045 0.957911 31 6 0 -0.744666 10.537904 2.253328 32 1 0 4.037237 12.242226 5.144318 33 1 0 0.133754 12.770102 3.844100 34 1 0 1.064419 7.914941 5.314800 35 1 0 -2.087819 8.945206 4.109636 36 1 0 -2.732577 7.191853 8.956071 37 1 0 -1.064057 6.817168 10.490092 38 1 0 0.522158 5.721142 12.011690 39 1 0 3.056753 4.769687 8.691768 40 1 0 1.444446 5.849697 7.159627 41 1 0 1.945717 8.532843 2.358654 42 1 0 0.472465 10.911536 -0.874150 43 1 0 -1.409205 11.707134 0.604462 44 1 0 -0.910994 10.826164 5.183064 45 1 0 0.174137 9.901056 6.231360 46 1 0 -0.369853 6.454997 3.699075 47 1 0 -2.138620 6.477996 3.608783 48 1 0 -1.178038 7.372883 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216764 4.771022 0.000000 5 N 5.382784 3.464624 5.612603 2.992489 0.000000 6 N 6.163563 4.751067 5.822020 3.125009 1.347904 7 N 7.502776 4.601703 5.714093 4.763685 2.185579 8 N 2.552343 5.219531 7.417942 2.824703 4.495698 9 N 9.330555 12.580876 13.296253 9.059892 10.401652 10 C 7.340828 5.230059 5.844577 4.213709 2.072644 11 C 6.332954 3.368429 5.543913 4.085481 1.346184 12 C 3.972974 2.918725 5.880379 2.416575 1.437975 13 C 3.996032 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749581 3.990372 5.477050 2.893034 5.031987 16 C 1.734580 4.194291 7.112367 2.968580 4.290551 17 C 1.713660 6.218964 9.489607 5.021356 5.935230 18 C 2.539399 6.260224 8.788106 4.133275 5.437472 19 C 8.174918 11.467675 12.382361 8.029504 9.394245 20 C 3.976433 7.537361 9.529061 4.813580 6.204076 21 C 4.692615 8.592917 10.877548 6.129140 7.179265 22 C 6.063023 9.816732 11.701292 7.012786 8.119404 23 C 6.751545 10.110972 11.320303 6.818586 8.210005 24 C 6.280715 9.233297 10.030048 5.663237 7.369407 25 C 4.968435 7.923021 9.064576 4.532110 6.324449 26 C 5.196107 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342121 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009260 4.610979 29 C 7.723534 3.611985 2.343712 4.918388 4.958579 30 C 6.809030 2.344339 3.599315 4.772159 4.416187 31 C 5.508463 1.358186 4.052408 3.662861 3.382541 32 H 8.245917 6.284473 6.279720 4.899077 3.110434 33 H 6.276691 2.707040 5.706326 4.608125 2.128161 34 H 4.198877 4.761283 5.713483 0.969119 3.361270 35 H 2.833449 2.346312 6.086072 3.345492 4.031551 36 H 2.447653 7.109454 10.562906 6.080038 6.841003 37 H 4.415206 8.577313 11.375602 6.623594 7.382754 38 H 6.760814 10.660607 12.741913 8.029909 8.952700 39 H 7.103610 9.694506 9.900809 5.846868 7.722052 40 H 4.904706 7.334318 8.065372 3.682711 5.836889 41 H 6.510432 4.498883 2.587479 2.230359 3.894631 42 H 8.747238 4.499481 2.580169 5.956852 5.918907 43 H 7.236549 2.554084 4.496844 5.736533 5.077269 44 H 3.719153 2.312930 6.376096 3.345704 2.054689 45 H 3.612801 3.890826 6.708402 2.588784 2.049054 46 H 4.228101 4.800591 5.422445 2.540388 5.189302 47 H 3.536863 4.578665 6.415355 3.889747 5.936378 48 H 4.640891 3.726990 4.690213 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789168 6.651578 0.000000 9 N 9.721729 11.942478 7.610704 0.000000 10 C 1.318245 1.356455 6.091773 10.757589 0.000000 11 C 2.203851 1.314115 5.746166 11.695592 2.078488 12 C 2.430451 3.584108 3.283107 9.918473 3.457620 13 C 3.221843 4.405797 2.963318 9.986805 4.230461 14 C 4.648974 5.823605 2.467781 10.018828 5.719007 15 C 5.703293 6.883002 3.142085 10.299136 6.731291 16 C 4.935975 6.455214 1.300119 8.868126 6.158530 17 C 6.394577 8.085767 2.300854 7.743567 7.658977 18 C 5.661610 7.580929 1.375931 6.846026 6.970908 19 C 8.792106 11.025218 6.468955 1.158634 9.884908 20 C 6.125209 8.232593 2.455165 5.380107 7.419477 21 C 7.069033 9.143602 3.722329 4.820157 8.319650 22 C 7.816425 9.966070 4.862432 3.501061 9.016406 23 C 7.734723 9.966848 5.073005 2.586768 8.902577 24 C 6.876920 9.133835 4.233120 3.505125 8.061414 25 C 6.021295 8.234987 2.855526 4.824523 7.281158 26 C 3.702396 4.172075 4.422302 11.350019 4.319113 27 C 4.082559 4.502900 5.190487 11.583481 4.515742 28 C 5.068576 4.942443 6.532407 12.913173 5.204850 29 C 5.672065 5.102346 7.190798 13.960970 5.690901 30 C 5.400590 4.801285 6.662737 13.776248 5.528802 31 C 4.468182 4.327002 5.338328 12.531549 4.866856 32 H 2.092486 2.143154 6.809885 10.745521 1.076928 33 H 3.226183 2.143895 6.093660 12.474183 3.137061 34 H 3.386237 5.292494 2.029899 8.173753 4.614625 35 H 5.083474 5.901756 3.315726 10.920563 6.032928 36 H 7.280688 8.951960 3.338923 7.695927 8.525976 37 H 7.417277 9.360903 4.060845 5.622469 8.649438 38 H 8.652853 10.755629 5.819697 3.476952 9.817747 39 H 7.105129 9.360106 4.870886 3.484914 8.220673 40 H 5.547963 7.729020 2.501251 5.639041 6.798084 41 H 3.997206 4.827243 4.948762 10.816046 4.534240 42 H 6.587789 5.791735 8.259889 14.972123 6.464733 43 H 6.157791 5.301261 7.411720 14.657557 6.202012 44 H 3.273982 3.914144 3.771805 10.651477 4.104318 45 H 2.579394 4.189952 2.672813 8.938225 3.785605 46 H 5.611708 7.032355 2.938102 9.551413 6.684052 47 H 6.658599 7.847835 3.447481 10.482975 7.723559 48 H 5.917150 6.798896 4.142324 11.246170 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477774 17 C 7.071920 4.645324 4.779246 3.903468 4.685976 18 C 6.696428 4.258337 4.247305 3.658529 4.333343 19 C 10.704260 8.841622 8.905058 8.891497 9.204074 20 C 7.523768 5.235918 5.261355 4.916232 5.447538 21 C 8.466681 6.264486 6.496408 6.126551 6.741816 22 C 9.421368 7.344401 7.562092 7.319313 7.844900 23 C 9.536816 7.549556 7.604734 7.516074 7.880241 24 C 8.707908 6.719758 6.581238 6.570251 6.810108 25 C 7.670298 5.523567 5.328728 5.212404 5.507981 26 C 3.259595 2.525762 1.516947 2.515473 3.006573 27 C 3.943418 3.625350 2.523350 3.559702 3.579295 28 C 4.531430 4.763604 3.792511 4.700383 4.584066 29 C 4.582509 5.102002 4.331937 5.070115 5.086045 30 C 3.997520 4.386580 3.831889 4.401464 4.703012 31 C 3.290445 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830804 3.658676 4.710732 5.873552 34 H 4.603846 2.599572 1.920297 2.527235 3.068567 35 H 4.668592 2.762351 2.159362 1.090497 2.156212 36 H 7.948890 5.591262 5.831107 4.937208 5.689538 37 H 8.607057 6.406925 6.778223 6.291640 7.028667 38 H 10.224487 8.199130 8.518514 8.249809 8.826494 39 H 9.038671 7.190325 6.928534 7.044337 7.142357 40 H 7.165404 5.052535 4.618482 4.582892 4.722867 41 H 4.418948 3.873270 2.715411 3.788724 3.673366 42 H 5.406027 6.148923 5.411201 6.114230 6.043619 43 H 4.481825 5.046265 4.675635 5.087273 5.452008 44 H 2.665271 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193557 5.732097 10.294078 6.750918 27 C 4.835446 7.200591 6.552168 10.588689 7.394054 28 C 6.077621 8.476372 7.895284 11.935719 8.770103 29 C 6.520180 8.906953 8.515510 12.945047 9.535679 30 C 5.821420 8.120836 7.908250 12.713390 9.053192 31 C 4.491694 6.768293 6.556201 11.450781 7.717603 32 H 7.019730 8.422471 7.637401 9.956740 7.914740 33 H 5.498905 7.237808 7.041694 11.446367 8.022500 34 H 2.529526 4.276038 3.264164 7.120492 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731866 2.718729 4.574226 2.152968 38 H 6.848463 5.060192 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586375 2.141196 41 H 4.860433 7.124754 6.299123 9.863626 6.960387 42 H 7.577931 9.966657 9.588024 13.970047 10.605073 43 H 6.461997 8.660898 8.591089 13.577657 9.806502 44 H 3.060616 4.679173 4.609133 9.551282 5.750790 45 H 2.612795 3.914378 3.434868 7.857996 4.297229 46 H 2.746477 4.795081 4.156551 8.493005 5.033081 47 H 2.700464 4.527343 4.398591 9.380581 5.563006 48 H 3.426835 5.714413 5.382092 10.168006 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053886 9.029216 7.937264 6.724690 27 C 8.714698 9.636468 9.416520 8.208717 7.112201 28 C 10.091512 11.018846 10.782765 9.556894 8.479009 29 C 10.813081 11.837582 11.731424 10.566279 9.411066 30 C 10.258623 11.376337 11.430809 10.364252 9.128768 31 C 8.899551 10.035877 10.144043 9.126353 7.864618 32 H 8.766221 9.322837 9.097487 8.272136 7.647454 33 H 8.957875 10.007935 10.220198 9.410080 8.289036 34 H 5.171738 6.047483 5.879178 4.757095 3.587605 35 H 6.790271 8.055140 8.380815 7.520631 6.149030 36 H 2.920028 4.238648 5.259848 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304937 9.114511 8.760836 7.496312 6.497341 42 H 11.888733 12.904880 12.773580 11.589033 10.452534 43 H 10.959299 12.127318 12.268063 11.252486 9.987171 44 H 6.678123 7.855383 8.218792 7.485600 6.241784 45 H 5.251062 6.310037 6.565203 5.828766 4.665923 46 H 6.391698 7.365627 7.231933 6.067391 4.845287 47 H 6.770585 7.910643 8.043885 7.063531 5.760939 48 H 7.795469 8.883880 8.868128 7.746127 6.474170 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219404 5.217191 5.837701 6.421915 6.417058 33 H 3.299355 4.156642 4.572555 4.310211 3.475511 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237582 8.269568 9.538231 9.933410 9.099128 37 H 8.289503 9.135562 10.493397 11.097887 10.419954 38 H 10.022310 10.652034 12.034722 12.820194 12.310165 39 H 8.176295 8.266917 9.568598 10.673197 10.610430 40 H 5.921108 6.188405 7.535818 8.523246 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356481 3.618676 4.725463 5.487676 5.321957 47 H 3.999977 4.622964 5.535495 5.919131 5.450319 48 H 2.664987 3.048437 3.806708 4.220468 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842014 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252819 5.157682 0.000000 35 H 2.790453 7.032583 4.431221 3.528523 0.000000 36 H 7.750781 9.266397 8.091042 5.310263 5.194024 37 H 9.043791 9.166884 9.002298 5.702557 6.803444 38 H 10.955896 10.101541 10.795750 7.067895 8.924630 39 H 9.443337 8.329742 9.800533 5.026522 8.055899 40 H 7.130446 7.186687 7.784769 2.795181 5.600135 41 H 3.357011 5.088605 4.841913 3.145996 4.416491 42 H 3.376704 7.120414 5.082408 6.901674 5.937982 43 H 2.127786 7.110580 3.742443 6.533516 4.513869 44 H 2.948577 5.147012 2.581320 3.520630 2.464785 45 H 4.132132 4.646104 3.732569 2.361638 3.245274 46 H 4.347505 7.416414 6.336813 2.607517 3.053049 47 H 4.501469 8.586352 6.694001 3.903174 2.518047 48 H 3.199105 7.636111 5.733035 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838697 10.154472 7.450106 5.522671 42 H 10.988247 12.176647 13.891995 11.657943 9.545079 43 H 9.585846 11.034336 13.026401 11.553245 9.242461 44 H 5.546347 6.652821 8.645538 8.045803 5.849797 45 H 4.817968 5.401878 7.141779 6.379187 4.346133 46 H 5.810458 6.836008 8.392485 6.285609 3.953921 47 H 5.427325 6.972957 8.846548 7.466388 5.083465 48 H 6.717024 8.086099 9.876453 7.999753 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689128 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387630 6.440856 6.183998 4.647812 4.310883 47 H 4.739940 6.824275 6.074692 4.784558 4.893270 48 H 3.332809 5.111112 4.706335 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116016997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717991142 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000004 0.000004 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000376 -0.000001642 -0.000001642 2 9 0.000000130 -0.000000584 -0.000000680 3 9 0.000002451 0.000001705 0.000001043 4 8 0.000000597 0.000000560 0.000000368 5 7 -0.000000987 0.000000330 0.000000778 6 7 -0.000001237 0.000000970 0.000001319 7 7 -0.000001326 0.000001139 0.000001583 8 7 0.000000062 -0.000000469 -0.000000537 9 7 -0.000001224 0.000000439 0.000000944 10 6 -0.000001365 0.000001237 0.000001891 11 6 -0.000001210 0.000000399 0.000000950 12 6 -0.000000782 -0.000000085 0.000000108 13 6 0.000000344 0.000000149 -0.000000061 14 6 0.000000653 -0.000000534 -0.000000818 15 6 0.000001631 -0.000000393 -0.000000977 16 6 0.000000111 -0.000000946 -0.000000977 17 6 -0.000000727 -0.000001546 -0.000001428 18 6 -0.000000524 -0.000000911 -0.000000826 19 6 -0.000001218 0.000000374 0.000000461 20 6 -0.000000638 -0.000000584 -0.000000425 21 6 -0.000001282 -0.000000944 -0.000000566 22 6 -0.000001347 -0.000000714 -0.000000264 23 6 -0.000000946 -0.000000069 0.000000341 24 6 -0.000000280 0.000000272 0.000000507 25 6 -0.000000119 -0.000000007 0.000000045 26 6 0.000000740 0.000000360 0.000000099 27 6 0.000001380 0.000000918 0.000000603 28 6 0.000001832 0.000001150 0.000000628 29 6 0.000001662 0.000000856 0.000000316 30 6 0.000001101 0.000000209 -0.000000099 31 6 0.000000692 -0.000000056 -0.000000214 32 1 -0.000001526 0.000001734 0.000002373 33 1 -0.000001097 0.000000141 0.000000537 34 1 0.000000357 0.000000334 0.000000289 35 1 0.000000460 -0.000000881 -0.000001130 36 1 -0.000001111 -0.000001899 -0.000001729 37 1 -0.000001715 -0.000001405 -0.000000959 38 1 -0.000001979 -0.000000898 -0.000000390 39 1 0.000000072 0.000000778 0.000000778 40 1 0.000000376 0.000000262 0.000000153 41 1 0.000001532 0.000001184 0.000000797 42 1 0.000002043 0.000001003 0.000000431 43 1 0.000000956 -0.000000063 -0.000000374 44 1 -0.000000854 -0.000000558 -0.000000243 45 1 -0.000000971 -0.000000173 0.000000098 46 1 0.000001801 -0.000000060 -0.000000659 47 1 0.000001838 -0.000000845 -0.000001530 48 1 0.000002018 -0.000000235 -0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002451 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000034 Search for a local minimum. Step number 34 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 34 DE= 2.55D-11 DEPred=-7.21D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00127 0.00214 0.00337 0.00516 0.00745 Eigenvalues --- 0.00757 0.00959 0.01123 0.01395 0.01653 Eigenvalues --- 0.01750 0.01830 0.02004 0.02052 0.02124 Eigenvalues --- 0.02152 0.02159 0.02184 0.02187 0.02191 Eigenvalues --- 0.02217 0.02236 0.02256 0.02263 0.02276 Eigenvalues --- 0.02320 0.02341 0.02370 0.02421 0.02494 Eigenvalues --- 0.02530 0.03071 0.03428 0.04436 0.04615 Eigenvalues --- 0.04821 0.05055 0.05383 0.05405 0.05607 Eigenvalues --- 0.05726 0.05794 0.05941 0.07154 0.07322 Eigenvalues --- 0.08118 0.08500 0.09021 0.09410 0.11876 Eigenvalues --- 0.14571 0.15495 0.15780 0.15899 0.15987 Eigenvalues --- 0.15995 0.16002 0.16008 0.16019 0.16025 Eigenvalues --- 0.16050 0.16101 0.16214 0.16755 0.16993 Eigenvalues --- 0.18907 0.19455 0.21606 0.22013 0.22359 Eigenvalues --- 0.22973 0.23065 0.23183 0.23288 0.23801 Eigenvalues --- 0.24033 0.24253 0.24648 0.24902 0.24989 Eigenvalues --- 0.25095 0.25439 0.25739 0.25800 0.28071 Eigenvalues --- 0.29000 0.29480 0.29745 0.29970 0.31592 Eigenvalues --- 0.32822 0.34982 0.35973 0.36543 0.37440 Eigenvalues --- 0.38955 0.39856 0.41492 0.42445 0.43041 Eigenvalues --- 0.43825 0.44250 0.45496 0.45778 0.46023 Eigenvalues --- 0.46781 0.47174 0.47288 0.47378 0.47535 Eigenvalues --- 0.48383 0.48511 0.49356 0.49594 0.49775 Eigenvalues --- 0.50547 0.51589 0.52047 0.52987 0.53473 Eigenvalues --- 0.54157 0.55001 0.56826 0.58897 0.59548 Eigenvalues --- 0.61379 0.62123 0.62737 0.63734 0.64966 Eigenvalues --- 0.66221 0.67394 0.67716 0.71199 0.74684 Eigenvalues --- 0.78855 0.95926 1.39315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.39682375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27076139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48331 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 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A3 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00001 -0.00001 1.92569 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92039 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.608245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905006 8.064245 6.675681 2 9 0 -1.752083 11.004200 3.035849 3 9 0 2.296321 9.258781 -0.100027 4 8 0 1.182293 8.323101 4.443770 5 7 0 1.088877 11.261555 5.002151 6 7 0 2.345389 11.047034 5.440338 7 7 0 2.230184 12.965970 4.247741 8 7 0 -0.469176 7.321285 6.504820 9 7 0 3.560783 4.031862 12.060175 10 6 0 2.985828 12.095767 4.963087 11 6 0 1.043374 12.403343 4.290490 12 6 0 0.041211 10.303151 5.229380 13 6 0 0.060701 9.131445 4.219260 14 6 0 -1.251245 8.299395 4.378411 15 6 0 -1.236385 7.070985 3.468131 16 6 0 -1.416650 7.872536 5.805731 17 6 0 -2.172773 7.350913 8.051044 18 6 0 -0.872589 7.022499 7.785903 19 6 0 2.813055 4.542571 11.337325 20 6 0 0.073905 6.393683 8.712184 21 6 0 -0.174374 6.353285 10.086975 22 6 0 0.717530 5.746399 10.949451 23 6 0 1.888257 5.170109 10.448214 24 6 0 2.150214 5.213618 9.076948 25 6 0 1.249519 5.820135 8.221404 26 6 0 0.169083 9.642181 2.794995 27 6 0 1.207097 9.216996 1.972984 28 6 0 1.289294 9.684014 0.674071 29 6 0 0.369484 10.570367 0.144970 30 6 0 -0.666689 11.007040 0.957907 31 6 0 -0.744662 10.537903 2.253326 32 1 0 4.037245 12.242230 5.144315 33 1 0 0.133767 12.770094 3.844075 34 1 0 1.064414 7.914945 5.314808 35 1 0 -2.087821 8.945222 4.109649 36 1 0 -2.732587 7.191830 8.956068 37 1 0 -1.064086 6.817109 10.490094 38 1 0 0.522134 5.721082 12.011686 39 1 0 3.056782 4.769741 8.691772 40 1 0 1.444473 5.849751 7.159635 41 1 0 1.945719 8.532840 2.358658 42 1 0 0.472470 10.911525 -0.874153 43 1 0 -1.409201 11.707129 0.604457 44 1 0 -0.910990 10.826172 5.183051 45 1 0 0.174136 9.901068 6.231360 46 1 0 -0.369877 6.454999 3.699078 47 1 0 -2.138645 6.478013 3.608798 48 1 0 -1.178061 7.372889 2.423923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818811 0.000000 3 F 8.625018 5.410156 0.000000 4 O 4.664166 4.216764 4.771021 0.000000 5 N 5.382805 3.464626 5.612597 2.992495 0.000000 6 N 6.163582 4.751072 5.822019 3.125020 1.347905 7 N 7.502797 4.601704 5.714080 4.763689 2.185577 8 N 2.552342 5.219528 7.417943 2.824698 4.495695 9 N 9.330558 12.580879 13.296242 9.059889 10.401658 10 C 7.340848 5.230064 5.844573 4.213719 2.072645 11 C 6.332977 3.368429 5.543896 4.085482 1.346184 12 C 3.972993 2.918725 5.880375 2.416578 1.437976 13 C 3.996039 2.862492 4.865229 1.400641 2.491472 14 C 2.840364 3.060928 5.793276 2.434531 3.826175 15 C 3.749565 3.990362 5.477062 2.893038 5.031991 16 C 1.734580 4.194291 7.112370 2.968578 4.290555 17 C 1.713660 6.218976 9.489611 5.021359 5.935253 18 C 2.539399 6.260229 8.788108 4.133275 5.437483 19 C 8.174921 11.467678 12.382353 8.029502 9.394252 20 C 3.976435 7.537366 9.529060 4.813579 6.204087 21 C 4.692618 8.592936 10.877557 6.129151 7.179300 22 C 6.063026 9.816749 11.701297 7.012795 8.119435 23 C 6.751548 10.110977 11.320297 6.818585 8.210014 24 C 6.280717 9.233290 10.030033 5.663223 7.369392 25 C 4.968437 7.923012 9.064562 4.532095 6.324433 26 C 5.196116 2.367274 3.612934 2.342013 2.887893 27 C 6.352447 3.616701 2.342121 2.627631 3.656508 28 C 7.499007 4.070732 1.339461 4.009259 4.610974 29 C 7.723543 3.611986 2.343711 4.918388 4.958576 30 C 6.809041 2.344340 3.599314 4.772159 4.416186 31 C 5.508474 1.358187 4.052407 3.662860 3.382540 32 H 8.245937 6.284479 6.279722 4.899090 3.110435 33 H 6.276714 2.707036 5.706304 4.608122 2.128161 34 H 4.198876 4.761282 5.713486 0.969121 3.361272 35 H 2.833448 2.346307 6.086082 3.345492 4.031547 36 H 2.447653 7.109469 10.562910 6.080042 6.841032 37 H 4.415210 8.577344 11.375621 6.623615 7.382809 38 H 6.760818 10.660631 12.741925 8.029924 8.952744 39 H 7.103612 9.694490 9.900783 5.846846 7.722021 40 H 4.904707 7.334298 8.065347 3.682679 5.836849 41 H 6.510438 4.498884 2.587478 2.230359 3.894627 42 H 8.747247 4.499483 2.580168 5.956852 5.918904 43 H 7.236560 2.554084 4.496843 5.736533 5.077268 44 H 3.719178 2.312923 6.376086 3.345704 2.054690 45 H 3.612817 3.890824 6.708402 2.588791 2.049057 46 H 4.228087 4.800583 5.422454 2.540395 5.189311 47 H 3.536837 4.578654 6.415370 3.889751 5.936380 48 H 4.640878 3.726979 4.690229 3.248685 5.187291 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651573 0.000000 9 N 9.721732 11.942483 7.610706 0.000000 10 C 1.318245 1.356455 6.091771 10.757592 0.000000 11 C 2.203852 1.314114 5.746162 11.695599 2.078488 12 C 2.430453 3.584107 3.283104 9.918479 3.457622 13 C 3.221849 4.405797 2.963315 9.986805 4.230467 14 C 4.648977 5.823602 2.467782 10.018830 5.719009 15 C 5.703303 6.883003 3.142092 10.299141 6.731300 16 C 4.935979 6.455215 1.300119 8.868128 6.158534 17 C 6.394598 8.085791 2.300853 7.743572 7.658999 18 C 5.661620 7.580940 1.375932 6.846028 6.970919 19 C 8.792111 11.025226 6.468957 1.158634 9.884914 20 C 6.125218 8.232603 2.455166 5.380108 7.419486 21 C 7.069068 9.143640 3.722333 4.820158 8.319687 22 C 7.816455 9.966105 4.862435 3.501062 9.016440 23 C 7.734729 9.966856 5.073007 2.586768 8.902584 24 C 6.876901 9.133816 4.233120 3.505124 8.061394 25 C 6.021273 8.234966 2.855525 4.824524 7.281137 26 C 3.702399 4.172071 4.422300 11.350016 4.319115 27 C 4.082560 4.502891 5.190487 11.583475 4.515741 28 C 5.068576 4.942431 6.532407 12.913166 5.204848 29 C 5.672066 5.102337 7.190798 13.960965 5.690901 30 C 5.400593 4.801280 6.662736 13.776247 5.528804 31 C 4.468185 4.326998 5.338326 12.531549 4.866857 32 H 2.092487 2.143155 6.809884 10.745524 1.076928 33 H 3.226184 2.143894 6.093655 12.474191 3.137062 34 H 3.386242 5.292495 2.029892 8.173749 4.614630 35 H 5.083473 5.901750 3.315724 10.920563 6.032927 36 H 7.280714 8.951991 3.338923 7.695933 8.526005 37 H 7.417332 9.360966 4.060852 5.622471 8.649499 38 H 8.652898 10.755682 5.819701 3.476953 9.817797 39 H 7.105091 9.360067 4.870885 3.484914 8.220631 40 H 5.547917 7.728974 2.501249 5.639041 6.798037 41 H 3.997207 4.827235 4.948763 10.816038 4.534239 42 H 6.587791 5.791727 8.259889 14.972117 6.464733 43 H 6.157794 5.301257 7.411718 14.657556 6.202014 44 H 3.273985 3.914143 3.771804 10.651490 4.104319 45 H 2.579398 4.189953 2.672810 8.938235 3.785608 46 H 5.611724 7.032360 2.938111 9.551419 6.684066 47 H 6.658608 7.847834 3.447489 10.482982 7.723566 48 H 5.917162 6.798897 4.142330 11.246175 6.789028 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547132 0.000000 14 C 4.702701 2.531725 1.561678 0.000000 15 C 5.857270 3.896299 2.547964 1.528993 0.000000 16 C 5.373629 2.892305 2.506852 1.498937 2.477772 17 C 7.071945 4.645344 4.779254 3.903468 4.685966 18 C 6.696440 4.258347 4.247308 3.658531 4.333342 19 C 10.704270 8.841629 8.905059 8.891499 9.204079 20 C 7.523779 5.235927 5.261357 4.916234 5.447540 21 C 8.466720 6.264515 6.496423 6.126557 6.741814 22 C 9.421403 7.344427 7.562105 7.319319 7.844900 23 C 9.536826 7.549564 7.604736 7.516077 7.880246 24 C 8.707894 6.719748 6.581228 6.570251 6.810117 25 C 7.670280 5.523554 5.328716 5.212403 5.507989 26 C 3.259586 2.525760 1.516947 2.515474 3.006576 27 C 3.943405 3.625347 2.523351 3.559707 3.579306 28 C 4.531414 4.763600 3.792511 4.700387 4.584074 29 C 4.582496 5.101999 4.331938 5.070118 5.086048 30 C 3.997510 4.386578 3.831889 4.401465 4.703010 31 C 3.290438 3.087006 2.547868 3.127863 3.706354 32 H 3.117409 4.442472 5.132798 6.640835 7.573806 33 H 1.077581 2.830803 3.658671 4.710724 5.873542 34 H 4.603844 2.599571 1.920296 2.527235 3.068576 35 H 4.668585 2.762345 2.159361 1.090498 2.156212 36 H 7.948923 5.591286 5.831117 4.937208 5.689524 37 H 8.607118 6.406971 6.778248 6.291651 7.028663 38 H 10.224537 8.199166 8.518533 8.249816 8.826492 39 H 9.038638 7.190303 6.928516 7.044334 7.142369 40 H 7.165363 5.052504 4.618457 4.582887 4.722882 41 H 4.418936 3.873268 2.715412 3.788731 3.673382 42 H 5.406015 6.148920 5.411201 6.114233 6.043622 43 H 4.481817 5.046263 4.675635 5.087271 5.452002 44 H 2.665271 1.087374 2.178343 2.673541 4.141046 45 H 3.283890 1.087798 2.157251 2.833811 4.199329 46 H 6.142462 4.161622 2.760317 2.154089 1.087940 47 H 6.760140 4.691454 3.500070 2.167306 1.088796 48 H 5.807264 4.235994 2.801836 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222532 1.366980 0.000000 19 C 7.718653 6.598857 5.687408 0.000000 20 C 3.585559 2.530011 1.466034 4.221484 0.000000 21 C 4.709610 3.022230 2.496053 3.710363 1.397614 22 C 5.960959 4.396485 3.763634 2.447626 2.416318 23 C 6.306994 5.195603 4.259286 1.428137 2.793350 24 C 5.522067 4.930388 3.751824 2.449279 2.415919 25 C 4.142014 3.752917 2.477636 3.712921 1.397101 26 C 3.835456 6.193565 5.732101 10.294077 6.750920 27 C 4.835449 7.200597 6.552171 10.588685 7.394054 28 C 6.077624 8.476378 7.895287 11.935714 8.770103 29 C 6.520183 8.906961 8.515513 12.945045 9.535681 30 C 5.821422 8.120846 7.908255 12.713391 9.053196 31 C 4.491696 6.768304 6.556206 11.450782 7.717607 32 H 7.019735 8.422493 7.637412 9.956745 7.914749 33 H 5.498906 7.237834 7.041706 11.446376 8.022512 34 H 2.529522 4.276038 3.264162 7.120490 3.851949 35 H 2.116086 4.252485 4.323020 9.779633 5.689178 36 H 3.481333 1.075997 2.203986 6.591138 2.927954 37 H 4.814715 2.731867 2.718732 4.574227 2.152969 38 H 6.848468 5.060194 4.636398 2.663075 3.397060 39 H 6.161831 5.866961 4.619034 2.666451 3.396345 40 H 3.756426 4.016536 2.671389 4.586375 2.141197 41 H 4.860437 7.124759 6.299126 9.863620 6.960386 42 H 7.577934 9.966665 9.588028 13.970044 10.605075 43 H 6.461998 8.660908 8.591093 13.577659 9.806506 44 H 3.060619 4.679199 4.609148 9.551295 5.750805 45 H 2.612796 3.914399 3.434879 7.858006 4.297241 46 H 2.746476 4.795070 4.156550 8.493012 5.033084 47 H 2.700461 4.527325 4.398587 9.380587 5.563007 48 H 3.426834 5.714404 5.382092 10.168011 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405171 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382415 0.000000 26 C 8.006733 9.053897 9.029216 7.937253 6.724678 27 C 8.714709 9.636476 9.416517 8.208703 7.112188 28 C 10.091523 11.018854 10.782762 9.556880 8.478996 29 C 10.813095 11.837593 11.731423 10.566266 9.411054 30 C 10.258640 11.376350 11.430811 10.364242 9.128758 31 C 8.899568 10.035891 10.144045 9.126343 7.864607 32 H 8.766259 9.322872 9.097494 8.272114 7.647431 33 H 8.957912 10.007969 10.220209 9.410067 8.289020 34 H 5.171746 6.047489 5.879175 4.757082 3.587589 35 H 6.790276 8.055144 8.380816 7.520629 6.149027 36 H 2.920028 4.238650 5.259853 5.269695 4.275330 37 H 1.081307 2.128752 3.380931 3.860037 3.390233 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860289 3.387271 2.139819 1.079924 41 H 8.304947 9.114517 8.760832 7.496297 6.497327 42 H 11.888746 12.904890 12.773578 11.589020 10.452522 43 H 10.959315 12.127332 12.268065 11.252477 9.987161 44 H 6.678157 7.855414 8.218806 7.485597 6.241778 45 H 5.251094 6.310066 6.565214 5.828759 4.665912 46 H 6.391697 7.365627 7.231938 6.067402 4.845299 47 H 6.770576 7.910637 8.043890 7.063545 5.760954 48 H 7.795469 8.883882 8.868133 7.746135 6.474177 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436442 2.783112 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712959 2.384857 1.379956 32 H 5.219410 5.217195 5.837704 6.421919 6.417063 33 H 3.299342 4.156624 4.572533 4.310190 3.475493 34 H 3.183460 3.589357 4.971580 5.853325 5.616080 35 H 2.703273 3.936456 4.873799 4.939446 4.025443 36 H 7.237592 8.269576 9.538238 9.933419 9.099140 37 H 8.289528 9.135584 10.493419 11.097912 10.419982 38 H 10.022328 10.652048 12.034736 12.820211 12.310186 39 H 8.176274 8.266893 9.568575 10.673174 10.610410 40 H 5.921083 6.188379 7.535794 8.523223 8.337629 41 H 2.139501 1.078136 2.143345 3.396534 3.861146 42 H 3.894346 3.393714 2.137986 1.079633 2.159456 43 H 3.399037 3.862466 3.373383 2.160342 1.079989 44 H 2.875970 4.168965 5.145549 5.204547 4.236064 45 H 3.446106 4.434944 5.672226 6.126195 5.453390 46 H 3.356483 3.618685 4.725469 5.487677 5.321955 47 H 3.999981 4.622976 5.535506 5.919136 5.450318 48 H 2.664991 3.048452 3.806720 4.220473 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878333 4.148061 0.000000 34 H 4.418748 5.252827 5.157677 0.000000 35 H 2.790456 7.032584 4.431211 3.528522 0.000000 36 H 7.750794 9.266426 8.091075 5.310263 5.194025 37 H 9.043820 9.166945 9.002358 5.702573 6.803453 38 H 10.955918 10.101592 10.795799 7.067905 8.924637 39 H 9.443318 8.329697 9.800502 5.026503 8.055894 40 H 7.130424 7.186638 7.784731 2.795149 5.600130 41 H 3.357011 5.088609 4.841897 3.146000 4.416501 42 H 3.376704 7.120418 5.082389 6.901676 5.937990 43 H 2.127786 7.110585 3.742428 6.533517 4.513871 44 H 2.948568 5.147014 2.581319 3.520628 2.464772 45 H 4.132131 4.646108 3.732569 2.361640 3.245266 46 H 4.347502 7.416433 6.336806 2.607530 3.053050 47 H 4.501466 8.586363 6.693990 3.903182 2.518046 48 H 3.199101 7.636127 5.733022 3.698612 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281175 4.940368 4.283844 0.000000 40 H 4.740904 4.280257 4.940614 2.472531 0.000000 41 H 8.198213 8.838717 10.154484 7.450081 5.522644 42 H 10.988257 12.176673 13.892013 11.657920 9.545056 43 H 9.585859 11.034365 13.026423 11.553226 9.242440 44 H 5.546379 6.652873 8.645579 8.045787 5.849773 45 H 4.817992 5.401926 7.141817 6.379169 4.346103 46 H 5.810445 6.836003 8.392483 6.285624 3.953940 47 H 5.427302 6.972940 8.846537 7.466410 5.083492 48 H 6.717012 8.086098 9.876453 7.999763 5.623575 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940529 2.521896 0.000000 44 H 4.625728 6.213773 4.689118 0.000000 45 H 4.473072 7.183199 6.118076 1.769821 0.000000 46 H 3.387645 6.440856 6.183992 4.647810 4.310892 47 H 4.739957 6.824281 6.074686 4.784548 4.893270 48 H 3.332829 5.111116 4.706328 4.428236 4.766203 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395150 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3108591072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2710565267 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000007 -0.000005 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000794 -0.000001659 -0.000001426 2 9 0.000000584 -0.000000677 -0.000001225 3 9 0.000002733 0.000001645 0.000000871 4 8 0.000000363 -0.000000150 0.000002302 5 7 -0.000001188 -0.000001583 0.000000996 6 7 -0.000002201 0.000001790 0.000001002 7 7 0.000000538 0.000001803 0.000001264 8 7 0.000000315 -0.000000871 -0.000000358 9 7 -0.000001433 0.000000479 0.000000818 10 6 -0.000001616 0.000001228 0.000001874 11 6 -0.000001726 -0.000000089 0.000001924 12 6 -0.000000473 0.000000202 -0.000000032 13 6 0.000001119 0.000000834 0.000000166 14 6 0.000000137 -0.000000706 -0.000000789 15 6 0.000001939 -0.000000648 -0.000001243 16 6 0.000000251 -0.000001005 -0.000000716 17 6 -0.000000334 -0.000001626 -0.000001320 18 6 -0.000000592 -0.000000956 -0.000000838 19 6 -0.000000980 0.000000383 0.000000579 20 6 -0.000000718 -0.000000563 -0.000000305 21 6 -0.000001242 -0.000000833 -0.000000797 22 6 -0.000001661 -0.000000602 -0.000000254 23 6 -0.000001016 -0.000000034 0.000000346 24 6 -0.000000359 0.000000268 0.000000188 25 6 -0.000000166 -0.000000096 -0.000000014 26 6 0.000000378 0.000000430 -0.000000404 27 6 0.000001251 0.000000860 0.000000996 28 6 0.000001975 0.000000877 0.000000556 29 6 0.000001382 0.000001159 0.000000324 30 6 0.000001196 0.000000088 0.000000297 31 6 0.000000143 -0.000000088 -0.000000064 32 1 -0.000002004 0.000001669 0.000002161 33 1 -0.000001294 0.000000351 0.000000433 34 1 0.000000696 0.000000979 -0.000001401 35 1 0.000000636 -0.000001007 -0.000001259 36 1 -0.000001075 -0.000001794 -0.000001918 37 1 -0.000001428 -0.000001461 -0.000001051 38 1 -0.000001911 -0.000000861 -0.000000622 39 1 -0.000000113 0.000000878 0.000000863 40 1 0.000000325 0.000000312 0.000000452 41 1 0.000001399 0.000001279 0.000000719 42 1 0.000002015 0.000001009 0.000000509 43 1 0.000000969 -0.000000053 -0.000000459 44 1 -0.000000586 -0.000000442 0.000000101 45 1 -0.000000914 -0.000000009 -0.000000326 46 1 0.000001518 0.000000218 -0.000000629 47 1 0.000002012 -0.000000729 -0.000001558 48 1 0.000001954 -0.000000200 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002733 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001807 RMS 0.000000274 Search for a local minimum. Step number 35 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -2.18D-11 DEPred=-4.61D-12 R= 4.74D+00 Trust test= 4.74D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00091 0.00191 0.00363 0.00517 0.00627 Eigenvalues --- 0.00779 0.00933 0.01075 0.01478 0.01669 Eigenvalues --- 0.01754 0.01829 0.01974 0.02060 0.02115 Eigenvalues --- 0.02156 0.02158 0.02185 0.02188 0.02197 Eigenvalues --- 0.02215 0.02225 0.02254 0.02263 0.02278 Eigenvalues --- 0.02307 0.02324 0.02360 0.02434 0.02476 Eigenvalues --- 0.02532 0.03405 0.03608 0.04586 0.04814 Eigenvalues --- 0.04855 0.04944 0.05404 0.05514 0.05606 Eigenvalues --- 0.05622 0.05729 0.05861 0.07158 0.07287 Eigenvalues --- 0.08015 0.08470 0.08756 0.09543 0.12466 Eigenvalues --- 0.14186 0.15458 0.15805 0.15957 0.15986 Eigenvalues --- 0.15998 0.16003 0.16009 0.16017 0.16030 Eigenvalues --- 0.16052 0.16077 0.16211 0.16832 0.17437 Eigenvalues --- 0.19034 0.19656 0.20924 0.22017 0.22371 Eigenvalues --- 0.22755 0.22998 0.23236 0.23521 0.23891 Eigenvalues --- 0.24241 0.24498 0.24830 0.24929 0.24996 Eigenvalues --- 0.25297 0.25373 0.25777 0.26124 0.27947 Eigenvalues --- 0.28961 0.29337 0.29826 0.29952 0.31405 Eigenvalues --- 0.33270 0.34894 0.35909 0.37150 0.37920 Eigenvalues --- 0.38750 0.40174 0.41473 0.42504 0.43030 Eigenvalues --- 0.43963 0.44298 0.45311 0.46002 0.46256 Eigenvalues --- 0.46861 0.47111 0.47261 0.47365 0.47784 Eigenvalues --- 0.48399 0.48425 0.49140 0.49601 0.49851 Eigenvalues --- 0.50727 0.50778 0.51995 0.52169 0.53016 Eigenvalues --- 0.54477 0.54738 0.55352 0.59317 0.59576 Eigenvalues --- 0.61331 0.62090 0.62683 0.63721 0.64136 Eigenvalues --- 0.65083 0.66316 0.67818 0.67949 0.74082 Eigenvalues --- 0.78863 0.92873 1.39049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.16380606D-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= 9.09990205D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00001 0.00001 3.27789 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48331 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 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-0.00000 3.13456 D102 -0.01706 0.00000 0.00000 -0.00000 -0.00000 -0.01707 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00001 0.00001 0.03259 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 -0.00001 -0.00001 0.00485 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.202915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905015 8.064228 6.675669 2 9 0 -1.752085 11.004215 3.035858 3 9 0 2.296282 9.258764 -0.100048 4 8 0 1.182292 8.323109 4.443765 5 7 0 1.088890 11.261534 5.002168 6 7 0 2.345386 11.047006 5.440393 7 7 0 2.230241 12.965928 4.247768 8 7 0 -0.469180 7.321278 6.504811 9 7 0 3.560793 4.031909 12.060183 10 6 0 2.985851 12.095723 4.963147 11 6 0 1.043421 12.403315 4.290494 12 6 0 0.041210 10.303147 5.229385 13 6 0 0.060696 9.131449 4.219258 14 6 0 -1.251249 8.299394 4.378404 15 6 0 -1.236380 7.070991 3.468114 16 6 0 -1.416654 7.872527 5.805722 17 6 0 -2.172779 7.350900 8.051032 18 6 0 -0.872594 7.022491 7.785894 19 6 0 2.813064 4.542611 11.337329 20 6 0 0.073903 6.393687 8.712178 21 6 0 -0.174388 6.353273 10.086965 22 6 0 0.717519 5.746399 10.949444 23 6 0 1.888264 5.170138 10.448214 24 6 0 2.150233 5.213665 9.076952 25 6 0 1.249534 5.820169 8.221404 26 6 0 0.169070 9.642185 2.794991 27 6 0 1.207073 9.216991 1.972972 28 6 0 1.289263 9.684005 0.674057 29 6 0 0.369455 10.570364 0.144964 30 6 0 -0.666708 11.007045 0.957909 31 6 0 -0.744676 10.537909 2.253329 32 1 0 4.037266 12.242174 5.144398 33 1 0 0.133828 12.770075 3.844052 34 1 0 1.064423 7.914958 5.314800 35 1 0 -2.087825 8.945220 4.109643 36 1 0 -2.732594 7.191819 8.956057 37 1 0 -1.064114 6.817074 10.490080 38 1 0 0.522114 5.721069 12.011677 39 1 0 3.056816 4.769812 8.691781 40 1 0 1.444497 5.849800 7.159638 41 1 0 1.945695 8.532831 2.358641 42 1 0 0.472435 10.911524 -0.874160 43 1 0 -1.409218 11.707139 0.604461 44 1 0 -0.910985 10.826181 5.183066 45 1 0 0.174133 9.901053 6.231360 46 1 0 -0.369857 6.455021 3.699048 47 1 0 -2.138628 6.478001 3.608789 48 1 0 -1.178078 7.372906 2.423908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818817 0.000000 3 F 8.625008 5.410156 0.000000 4 O 4.664171 4.216764 4.771023 0.000000 5 N 5.382811 3.464640 5.612619 2.992470 0.000000 6 N 6.163569 4.751093 5.822088 3.125007 1.347904 7 N 7.502814 4.601735 5.714100 4.763652 2.185580 8 N 2.552344 5.219531 7.417938 2.824701 4.495680 9 N 9.330555 12.580865 13.296248 9.059883 10.401603 10 C 7.340844 5.230093 5.844637 4.213692 2.072644 11 C 6.332999 3.368449 5.543891 4.085444 1.346183 12 C 3.973001 2.918726 5.880386 2.416571 1.437974 13 C 3.996043 2.862492 4.865230 1.400641 2.491464 14 C 2.840365 3.060935 5.793264 2.434533 3.826174 15 C 3.749570 3.990369 5.477028 2.893038 5.031983 16 C 1.734582 4.194297 7.112361 2.968581 4.290551 17 C 1.713660 6.218976 9.489603 5.021361 5.935244 18 C 2.539400 6.260229 8.788104 4.133278 5.437466 19 C 8.174918 11.467664 12.382357 8.029496 9.394198 20 C 3.976434 7.537360 9.529059 4.813579 6.204055 21 C 4.692615 8.592933 10.877561 6.129155 7.179280 22 C 6.063022 9.816742 11.701302 7.012796 8.119404 23 C 6.751546 10.110965 11.320299 6.818580 8.209964 24 C 6.280717 9.233275 10.030029 5.663212 7.369330 25 C 4.968438 7.923000 9.064557 4.532084 6.324377 26 C 5.196114 2.367272 3.612935 2.342015 2.887904 27 C 6.352440 3.616699 2.342122 2.627633 3.656522 28 C 7.499000 4.070732 1.339461 4.009261 4.610997 29 C 7.723535 3.611984 2.343712 4.918389 4.958602 30 C 6.809036 2.344338 3.599315 4.772159 4.416211 31 C 5.508472 1.358185 4.052409 3.662862 3.382561 32 H 8.245926 6.284511 6.279807 4.899065 3.110435 33 H 6.276753 2.707048 5.706263 4.608084 2.128162 34 H 4.198891 4.761281 5.713482 0.969115 3.361236 35 H 2.833450 2.346315 6.086066 3.345493 4.031555 36 H 2.447651 7.109466 10.562902 6.080043 6.841021 37 H 4.415205 8.577346 11.375628 6.623624 7.382806 38 H 6.760813 10.660626 12.741933 8.029928 8.952721 39 H 7.103613 9.694471 9.900776 5.846828 7.721945 40 H 4.904709 7.334282 8.065334 3.682659 5.836780 41 H 6.510431 4.498882 2.587478 2.230361 3.894634 42 H 8.747239 4.499480 2.580172 5.956854 5.918932 43 H 7.236559 2.554086 4.496844 5.736535 5.077296 44 H 3.719194 2.312931 6.376100 3.345705 2.054692 45 H 3.612823 3.890824 6.708411 2.588781 2.049049 46 H 4.228102 4.800577 5.422399 2.540379 5.189281 47 H 3.536838 4.578676 6.415337 3.889745 5.936377 48 H 4.640874 3.726979 4.690202 3.248700 5.187292 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789135 6.651556 0.000000 9 N 9.721647 11.942399 7.610702 0.000000 10 C 1.318244 1.356455 6.091740 10.757489 0.000000 11 C 2.203849 1.314116 5.746152 11.695540 2.078487 12 C 2.430448 3.584108 3.283101 9.918452 3.457619 13 C 3.221853 4.405788 2.963316 9.986796 4.230464 14 C 4.648976 5.823605 2.467782 10.018827 5.719009 15 C 5.703300 6.882994 3.142097 10.299152 6.731292 16 C 4.935963 6.455215 1.300119 8.868123 6.158521 17 C 6.394564 8.085787 2.300853 7.743567 7.658972 18 C 5.661580 7.580921 1.375932 6.846024 6.970881 19 C 8.792026 11.025145 6.468952 1.158634 9.884815 20 C 6.125160 8.232563 2.455164 5.380105 7.419427 21 C 7.069018 9.143614 3.722333 4.820155 8.319637 22 C 7.816395 9.966062 4.862434 3.501060 9.016374 23 C 7.734649 9.966786 5.073004 2.586767 8.902493 24 C 6.876810 9.133729 4.233115 3.505124 8.061289 25 C 6.021191 8.234892 2.855520 4.824522 7.281046 26 C 3.702435 4.172080 4.422300 11.350011 4.319144 27 C 4.082612 4.502899 5.190484 11.583475 4.515783 28 C 5.068642 4.942456 6.532404 12.913167 5.204910 29 C 5.672130 5.102377 7.190795 13.960963 5.690970 30 C 5.400645 4.801324 6.662733 13.776239 5.528864 31 C 4.468226 4.327031 5.338326 12.531540 4.866902 32 H 2.092487 2.143154 6.809846 10.745397 1.076928 33 H 3.226183 2.143896 6.093657 12.474151 3.137062 34 H 3.386202 5.292446 2.029906 8.173746 4.614580 35 H 5.083479 5.901768 3.315725 10.920558 6.032937 36 H 7.280676 8.951986 3.338923 7.695930 8.525974 37 H 7.417300 9.360963 4.060853 5.622466 8.649470 38 H 8.652844 10.755649 5.819700 3.476950 9.817740 39 H 7.104986 9.359957 4.870879 3.484914 8.220507 40 H 5.547824 7.728885 2.501241 5.639040 6.797934 41 H 3.997253 4.827227 4.948758 10.816041 4.534267 42 H 6.587859 5.791771 8.259886 14.972117 6.464808 43 H 6.157846 5.301311 7.411719 14.657549 6.202078 44 H 3.273978 3.914154 3.771809 10.651463 4.104319 45 H 2.579375 4.189949 2.672801 8.938204 3.785591 46 H 5.611699 7.032320 2.938125 9.551443 6.684030 47 H 6.658600 7.847834 3.447480 10.482977 7.723560 48 H 5.917178 6.798897 4.142339 11.246197 6.789039 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417005 1.547130 0.000000 14 C 4.702702 2.531727 1.561679 0.000000 15 C 5.857259 3.896299 2.547962 1.528994 0.000000 16 C 5.373632 2.892308 2.506854 1.498936 2.477775 17 C 7.071950 4.645342 4.779253 3.903467 4.685972 18 C 6.696431 4.258342 4.247308 3.658530 4.333349 19 C 10.704213 8.841602 8.905049 8.891495 9.204089 20 C 7.523754 5.235914 5.261354 4.916232 5.447549 21 C 8.466708 6.264509 6.496423 6.126556 6.741820 22 C 9.421377 7.344415 7.562102 7.319317 7.844907 23 C 9.536776 7.549541 7.604727 7.516074 7.880256 24 C 8.707828 6.719716 6.581215 6.570247 6.810130 25 C 7.670224 5.523524 5.328704 5.212400 5.508002 26 C 3.259579 2.525765 1.516948 2.515470 3.006563 27 C 3.943393 3.625355 2.523351 3.559696 3.579277 28 C 4.531413 4.763611 3.792512 4.700376 4.584045 29 C 4.582506 5.102008 4.331937 5.070109 5.086025 30 C 3.997529 4.386584 3.831889 4.401460 4.702996 31 C 3.290452 3.087011 2.547868 3.127861 3.706346 32 H 3.117407 4.442468 5.132797 6.640833 7.573798 33 H 1.077582 2.830806 3.658651 4.710729 5.873531 34 H 4.603801 2.599559 1.920295 2.527244 3.068587 35 H 4.668600 2.762350 2.159360 1.090497 2.156213 36 H 7.948928 5.591282 5.831114 4.937207 5.689532 37 H 8.607127 6.406977 6.778254 6.291651 7.028667 38 H 10.224522 8.199159 8.518533 8.249814 8.826498 39 H 9.038553 7.190262 6.928498 7.044330 7.142384 40 H 7.165291 5.052464 4.618437 4.582883 4.722897 41 H 4.418914 3.873274 2.715412 3.788718 3.673350 42 H 5.406026 6.148930 5.411202 6.114224 6.043599 43 H 4.481846 5.046271 4.675637 5.087272 5.451995 44 H 2.665284 1.087375 2.178349 2.673558 4.141062 45 H 3.283890 1.087797 2.157246 2.833808 4.199324 46 H 6.142423 4.161608 2.760302 2.154086 1.087939 47 H 6.760140 4.691456 3.500069 2.167307 1.088796 48 H 5.807255 4.235997 2.801842 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366979 0.000000 19 C 7.718648 6.598853 5.687404 0.000000 20 C 3.585556 2.530010 1.466033 4.221481 0.000000 21 C 4.709607 3.022226 2.496052 3.710360 1.397613 22 C 5.960956 4.396480 3.763631 2.447625 2.416316 23 C 6.306989 5.195601 4.259283 1.428136 2.793349 24 C 5.522063 4.930387 3.751822 2.449278 2.415918 25 C 4.142010 3.752917 2.477634 3.712919 1.397100 26 C 3.835454 6.193562 5.732100 10.294071 6.750918 27 C 4.835442 7.200591 6.552168 10.588683 7.394052 28 C 6.077617 8.476372 7.895284 11.935714 8.770101 29 C 6.520176 8.906953 8.515509 12.945040 9.535677 30 C 5.821418 8.120840 7.908251 12.713382 9.053190 31 C 4.491694 6.768299 6.556203 11.450772 7.717602 32 H 7.019717 8.422455 7.637363 9.956623 7.914676 33 H 5.498921 7.237858 7.041713 11.446339 8.022504 34 H 2.529535 4.276050 3.264174 7.120486 3.851956 35 H 2.116088 4.252485 4.323019 9.779628 5.689176 36 H 3.481332 1.075997 2.203986 6.591136 2.927954 37 H 4.814714 2.731861 2.718731 4.574223 2.152968 38 H 6.848465 5.060189 4.636395 2.663073 3.397059 39 H 6.161827 5.866961 4.619032 2.666451 3.396344 40 H 3.756421 4.016537 2.671387 4.586374 2.141196 41 H 4.860428 7.124753 6.299123 9.863621 6.960385 42 H 7.577927 9.966657 9.588024 13.970042 10.605072 43 H 6.461999 8.660905 8.591092 13.577650 9.806503 44 H 3.060633 4.679202 4.609147 9.551269 5.750794 45 H 2.612794 3.914395 3.434870 7.857976 4.297222 46 H 2.746485 4.795090 4.156570 8.493035 5.033106 47 H 2.700456 4.527322 4.398581 9.380582 5.563001 48 H 3.426836 5.714406 5.382100 10.168031 6.486036 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405169 1.397838 0.000000 24 C 2.778974 2.417168 1.396740 0.000000 25 C 2.406672 2.780411 2.406075 1.382414 0.000000 26 C 8.006734 9.053897 9.029211 7.937243 6.724668 27 C 8.714712 9.636479 9.416515 8.208696 7.112180 28 C 10.091526 11.018857 10.782761 9.556874 8.478989 29 C 10.813095 11.837592 11.731418 10.566258 9.411046 30 C 10.258637 11.376346 11.430802 10.364230 9.128747 31 C 8.899566 10.035886 10.144037 9.126331 7.864596 32 H 8.766194 9.322788 9.097382 8.271990 7.647324 33 H 8.957919 10.007963 10.220178 9.410020 8.288981 34 H 5.171757 6.047495 5.879174 4.757074 3.587583 35 H 6.790274 8.055141 8.380812 7.520625 6.149023 36 H 2.920022 4.238645 5.259853 5.269697 4.275334 37 H 1.081307 2.128750 3.380929 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860287 3.387270 2.139819 1.079924 41 H 8.304951 9.114522 8.760832 7.496292 6.497320 42 H 11.888747 12.904890 12.773576 11.589013 10.452515 43 H 10.959315 12.127329 12.268058 11.252466 9.987152 44 H 6.678151 7.855401 8.218782 7.485568 6.241754 45 H 5.251086 6.310051 6.565185 5.828720 4.665874 46 H 6.391717 7.365649 7.231962 6.067427 4.845324 47 H 6.770566 7.910628 8.043885 7.063546 5.760954 48 H 7.795479 8.883894 8.868152 7.746158 6.474199 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398947 1.382764 0.000000 29 C 2.815016 2.423806 1.382614 0.000000 30 C 2.436439 2.783110 2.378410 1.387517 0.000000 31 C 1.389479 2.373341 2.712962 2.384857 1.379956 32 H 5.219445 5.217248 5.837783 6.422004 6.417134 33 H 3.299313 4.156585 4.572497 4.310163 3.475479 34 H 3.183458 3.589353 4.971577 5.853321 5.616076 35 H 2.703265 3.936442 4.873785 4.939433 4.025434 36 H 7.237588 8.269569 9.538231 9.933410 9.099132 37 H 8.289534 9.135590 10.493425 11.097915 10.419984 38 H 10.022330 10.652054 12.034742 12.820213 12.310184 39 H 8.176260 8.266882 9.568565 10.673162 10.610395 40 H 5.921067 6.188364 7.535780 8.523209 8.337613 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137987 1.079633 2.159455 43 H 3.399037 3.862466 3.373384 2.160341 1.079990 44 H 2.875980 4.168976 5.145563 5.204560 4.236075 45 H 3.446108 4.434949 5.672234 6.126201 5.453394 46 H 3.356453 3.618636 4.725419 5.487636 5.321925 47 H 3.999974 4.622951 5.535481 5.919122 5.450316 48 H 2.664984 3.048432 3.806695 4.220449 3.951913 31 32 33 34 35 31 C 0.000000 32 H 5.842070 0.000000 33 H 2.878322 4.148061 0.000000 34 H 4.418746 5.252774 5.157642 0.000000 35 H 2.790450 7.032593 4.431230 3.528528 0.000000 36 H 7.750787 9.266382 8.091101 5.310275 5.194023 37 H 9.043822 9.166902 9.002387 5.702590 6.803453 38 H 10.955915 10.101517 10.795803 7.067914 8.924634 39 H 9.443302 8.329550 9.800436 5.026487 8.055889 40 H 7.130408 7.186522 7.784676 2.795132 5.600125 41 H 3.357012 5.088649 4.841854 3.145995 4.416486 42 H 3.376704 7.120513 5.082361 6.901673 5.937977 43 H 2.127787 7.110660 3.742429 6.533516 4.513868 44 H 2.948579 5.147011 2.581341 3.520626 2.464792 45 H 4.132133 4.646088 3.732580 2.361624 3.245266 46 H 4.347479 7.416396 6.336769 2.607534 3.053047 47 H 4.501470 8.586353 6.693998 3.903185 2.518056 48 H 3.199091 7.636142 5.733005 3.698633 2.478208 36 37 38 39 40 36 H 0.000000 37 H 2.297278 0.000000 38 H 4.700324 2.456137 0.000000 39 H 6.281180 4.940367 4.283844 0.000000 40 H 4.740910 4.280256 4.940612 2.472531 0.000000 41 H 8.198207 8.838725 10.154492 7.450071 5.522628 42 H 10.988247 12.176676 13.892016 11.657911 9.545044 43 H 9.585854 11.034369 13.026422 11.553212 9.242427 44 H 5.546378 6.652877 8.645570 8.045752 5.849743 45 H 4.817986 5.401933 7.141809 6.379120 4.346053 46 H 5.810468 6.836021 8.392503 6.285650 3.953967 47 H 5.427302 6.972927 8.846526 7.466415 5.083497 48 H 6.717014 8.086103 9.876464 7.999791 5.623601 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940529 2.521892 0.000000 44 H 4.625738 6.213785 4.689131 0.000000 45 H 4.473076 7.183206 6.118083 1.769819 0.000000 46 H 3.387590 6.440816 6.183970 4.647813 4.310878 47 H 4.739924 6.824266 6.074694 4.784571 4.893263 48 H 3.332813 5.111092 4.706314 4.428250 4.766203 46 47 48 46 H 0.000000 47 H 1.771221 0.000000 48 H 1.766838 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395145 0.0704343 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116581351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718555594 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000018 -0.000008 0.000011 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000001745 -0.000001989 2 9 -0.000000598 -0.000000355 -0.000000199 3 9 0.000002468 0.000001689 0.000001007 4 8 0.000001149 0.000002238 -0.000003350 5 7 -0.000000480 0.000001508 0.000000287 6 7 -0.000000818 0.000000285 0.000001735 7 7 -0.000002236 0.000000203 0.000001736 8 7 0.000000127 -0.000000417 -0.000000220 9 7 -0.000001233 0.000000440 0.000000953 10 6 -0.000000774 0.000001723 0.000001597 11 6 -0.000001922 0.000001839 0.000000604 12 6 -0.000001337 -0.000000179 0.000000427 13 6 0.000000013 -0.000000316 -0.000000282 14 6 0.000000703 -0.000000679 -0.000001134 15 6 0.000001265 -0.000000062 -0.000000640 16 6 -0.000000616 -0.000000729 -0.000001019 17 6 -0.000001383 -0.000001420 -0.000000860 18 6 -0.000000280 -0.000000855 -0.000001385 19 6 -0.000000634 0.000000059 0.000000864 20 6 -0.000000674 -0.000000608 -0.000000345 21 6 -0.000001769 -0.000000606 -0.000000550 22 6 -0.000001387 -0.000000724 0.000000298 23 6 -0.000001188 -0.000000050 0.000000348 24 6 0.000000200 0.000000094 0.000000026 25 6 -0.000000105 -0.000000068 -0.000000344 26 6 0.000001068 0.000000110 0.000000557 27 6 0.000001842 0.000000660 0.000000505 28 6 0.000001431 0.000001432 0.000001014 29 6 0.000001924 0.000000824 -0.000000048 30 6 0.000000480 0.000000854 -0.000000826 31 6 0.000001382 -0.000000113 -0.000000609 32 1 -0.000001771 0.000001628 0.000002430 33 1 -0.000000206 -0.000000246 0.000000929 34 1 -0.000000284 -0.000001314 0.000003521 35 1 0.000000422 -0.000001004 -0.000000962 36 1 -0.000000942 -0.000001966 -0.000001908 37 1 -0.000001566 -0.000001434 -0.000001048 38 1 -0.000001950 -0.000000861 -0.000000573 39 1 -0.000000207 0.000000839 0.000000888 40 1 0.000000379 0.000000207 0.000000356 41 1 0.000001273 0.000001416 0.000000721 42 1 0.000002043 0.000000783 0.000000810 43 1 0.000001465 -0.000000611 0.000000072 44 1 -0.000000484 -0.000000736 -0.000000570 45 1 -0.000001178 -0.000000266 0.000000281 46 1 0.000001724 -0.000000265 -0.000000895 47 1 0.000002126 -0.000000713 -0.000001614 48 1 0.000002169 -0.000000487 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003521 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003701 RMS 0.000000313 Search for a local minimum. Step number 36 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 6.68D-11 DEPred=-5.20D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00175 0.00232 0.00357 0.00455 0.00666 Eigenvalues --- 0.00766 0.00913 0.01116 0.01463 0.01669 Eigenvalues --- 0.01681 0.01828 0.01938 0.02027 0.02116 Eigenvalues --- 0.02154 0.02158 0.02185 0.02186 0.02198 Eigenvalues --- 0.02215 0.02222 0.02250 0.02263 0.02274 Eigenvalues --- 0.02314 0.02322 0.02355 0.02411 0.02477 Eigenvalues --- 0.02532 0.03386 0.03661 0.04471 0.04658 Eigenvalues --- 0.04832 0.04981 0.05398 0.05430 0.05585 Eigenvalues --- 0.05605 0.05724 0.05804 0.07053 0.07261 Eigenvalues --- 0.08060 0.08203 0.08593 0.09359 0.12446 Eigenvalues --- 0.14681 0.15347 0.15796 0.15969 0.15982 Eigenvalues --- 0.15999 0.16003 0.16009 0.16020 0.16023 Eigenvalues --- 0.16040 0.16091 0.16192 0.16805 0.17543 Eigenvalues --- 0.18950 0.19641 0.21910 0.21998 0.22367 Eigenvalues --- 0.22819 0.22995 0.23267 0.23500 0.23881 Eigenvalues --- 0.24152 0.24469 0.24775 0.24951 0.24993 Eigenvalues --- 0.25150 0.25453 0.25757 0.26073 0.28063 Eigenvalues --- 0.28913 0.29763 0.29922 0.30250 0.31780 Eigenvalues --- 0.32365 0.34851 0.35941 0.37094 0.37806 Eigenvalues --- 0.38841 0.39958 0.41546 0.42377 0.42997 Eigenvalues --- 0.43839 0.44319 0.45191 0.45938 0.46235 Eigenvalues --- 0.46945 0.47247 0.47310 0.47375 0.48040 Eigenvalues --- 0.48439 0.48923 0.49266 0.49696 0.50134 Eigenvalues --- 0.50434 0.51024 0.51947 0.52259 0.53117 Eigenvalues --- 0.54318 0.54753 0.55991 0.58821 0.59547 Eigenvalues --- 0.61304 0.62053 0.62562 0.63795 0.64140 Eigenvalues --- 0.65068 0.66322 0.67606 0.67966 0.74124 Eigenvalues --- 0.78869 0.96675 1.39031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.01698696D-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= 1.75493458D-03 Quartic linear search produced a step of -0.75845. Iteration 1 RMS(Cart)= 0.00007579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00001 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83136 0.00000 0.00001 0.00000 0.00001 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03634 -0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95115 0.00000 -0.00000 0.00001 0.00001 2.95115 R22 2.86662 -0.00000 -0.00000 0.00000 -0.00000 2.86662 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04089 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 -0.00000 0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 -0.00000 0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 0.00000 1.97405 A16 1.88672 -0.00000 -0.00000 -0.00000 -0.00001 1.88671 A17 1.87851 -0.00000 0.00000 0.00000 0.00001 1.87851 A18 1.92570 -0.00000 -0.00001 0.00001 -0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00001 1.92039 A22 1.92719 -0.00000 -0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 -0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 -0.00000 0.00000 -0.00000 1.90328 A25 1.93792 -0.00000 -0.00001 0.00000 -0.00001 1.93791 A26 1.91249 0.00000 0.00001 -0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91928 -0.00000 -0.00000 -0.00000 -0.00000 1.91927 A29 1.87949 -0.00000 0.00000 -0.00000 0.00000 1.87950 A30 1.91685 -0.00000 -0.00000 0.00001 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 0.00000 -0.00000 1.89514 A33 1.91372 0.00000 0.00000 0.00000 0.00001 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90100 -0.00000 -0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 -0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15598 0.00000 -0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 -0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 -0.00000 0.00000 0.00000 1.99028 A46 2.08532 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 -0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 -0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A59 2.09010 -0.00000 -0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10709 A64 2.07833 0.00000 0.00000 -0.00000 0.00000 2.07833 A65 2.09773 -0.00000 -0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00000 0.00000 2.10060 A67 2.13658 0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 -0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 -0.00000 0.00000 0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13701 0.00000 0.00000 -0.00000 0.00000 2.13702 A75 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 0.00000 -0.00000 2.09480 A77 2.12332 0.00000 0.00000 -0.00000 0.00000 2.12333 A78 2.07740 -0.00000 -0.00000 0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 -0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 -0.00000 0.00000 -0.00000 2.07659 A82 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 0.00000 2.15071 A84 3.14442 0.00000 -0.00000 -0.00000 -0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00001 0.00001 3.14251 D1 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00064 D2 3.13545 0.00000 -0.00000 0.00001 0.00001 3.13545 D3 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 0.00000 0.00000 0.00001 0.00001 -3.10943 D5 1.14840 0.00000 0.00001 -0.00000 0.00001 1.14840 D6 -0.95343 0.00000 0.00001 -0.00000 0.00001 -0.95342 D7 -3.03072 -0.00000 0.00000 -0.00000 0.00000 -3.03071 D8 0.00644 -0.00000 0.00000 -0.00001 -0.00000 0.00644 D9 3.07642 -0.00000 -0.00000 -0.00000 -0.00000 3.07641 D10 -0.00874 0.00000 -0.00000 0.00001 0.00000 -0.00873 D11 -3.14109 -0.00000 -0.00000 -0.00000 -0.00001 -3.14110 D12 -3.07211 0.00000 0.00000 0.00000 0.00000 -3.07211 D13 0.07872 -0.00000 0.00000 -0.00001 -0.00001 0.07871 D14 -1.41116 0.00000 0.00002 0.00003 0.00005 -1.41111 D15 2.73444 0.00000 0.00003 0.00002 0.00006 2.73450 D16 0.68386 0.00000 0.00003 0.00003 0.00006 0.68392 D17 1.64414 0.00000 0.00002 0.00003 0.00005 1.64419 D18 -0.49345 0.00000 0.00003 0.00003 0.00006 -0.49339 D19 -2.54403 0.00000 0.00003 0.00003 0.00006 -2.54397 D20 -0.00235 0.00000 -0.00000 0.00000 0.00000 -0.00234 D21 3.13088 -0.00000 -0.00000 0.00000 -0.00000 3.13088 D22 -0.00265 0.00000 -0.00000 0.00000 0.00000 -0.00265 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00668 -0.00000 0.00000 -0.00001 -0.00000 0.00667 D25 3.13849 0.00000 0.00000 0.00001 0.00001 3.13850 D26 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D27 -3.14125 -0.00000 0.00000 -0.00001 -0.00001 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-0.00000 -0.00000 0.00540 D101 3.13456 0.00000 0.00000 0.00000 0.00000 3.13457 D102 -0.01707 0.00000 0.00000 0.00000 0.00001 -0.01706 D103 -0.00496 -0.00000 -0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 -0.00000 0.00000 -0.00000 3.12660 D105 0.03259 -0.00000 -0.00000 -0.00000 -0.00001 0.03258 D106 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 -0.00000 -0.00000 0.00000 -0.00000 -3.11112 D108 0.00485 0.00000 0.00000 0.00000 0.00001 0.00486 D109 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01226 D112 -3.13192 -0.00000 -0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 -0.00000 0.00000 0.00000 -3.13798 D114 -0.00494 0.00000 0.00000 0.00001 0.00001 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00001 3.13926 D117 -0.00627 0.00000 -0.00000 0.00000 0.00000 -0.00627 D118 3.12994 -0.00000 -0.00000 0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 -0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 0.00000 3.11709 D122 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-8.382830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904993 8.064244 6.675668 2 9 0 -1.752090 11.004186 3.035862 3 9 0 2.296328 9.258826 -0.100032 4 8 0 1.182306 8.323099 4.443761 5 7 0 1.088866 11.261550 5.002159 6 7 0 2.345385 11.047028 5.440316 7 7 0 2.230148 12.965993 4.247768 8 7 0 -0.469171 7.321257 6.504806 9 7 0 3.560763 4.031876 12.060201 10 6 0 2.985809 12.095776 4.963076 11 6 0 1.043339 12.403358 4.290532 12 6 0 0.041212 10.303134 5.229386 13 6 0 0.060710 9.131438 4.219257 14 6 0 -1.251233 8.299374 4.378397 15 6 0 -1.236350 7.070969 3.468112 16 6 0 -1.416642 7.872514 5.805716 17 6 0 -2.172762 7.350918 8.051035 18 6 0 -0.872583 7.022489 7.785891 19 6 0 2.813038 4.542576 11.337342 20 6 0 0.073906 6.393676 8.712178 21 6 0 -0.174333 6.353374 10.086977 22 6 0 0.717564 5.746490 10.949461 23 6 0 1.888245 5.170109 10.448222 24 6 0 2.150162 5.213523 9.076946 25 6 0 1.249474 5.820036 8.221393 26 6 0 0.169086 9.642185 2.794995 27 6 0 1.207103 9.217015 1.972980 28 6 0 1.289296 9.684043 0.674071 29 6 0 0.369478 10.570393 0.144978 30 6 0 -0.666698 11.007051 0.957919 31 6 0 -0.744667 10.537903 2.253335 32 1 0 4.037229 12.242238 5.144283 33 1 0 0.133721 12.770114 3.844143 34 1 0 1.064433 7.914937 5.314797 35 1 0 -2.087812 8.945195 4.109629 36 1 0 -2.732577 7.191843 8.956061 37 1 0 -1.064006 6.817273 10.490094 38 1 0 0.522200 5.721248 12.011703 39 1 0 3.056694 4.769574 8.691769 40 1 0 1.444396 5.849582 7.159618 41 1 0 1.945729 8.532860 2.358648 42 1 0 0.472457 10.911559 -0.874142 43 1 0 -1.409216 11.707136 0.604476 44 1 0 -0.910992 10.826147 5.183075 45 1 0 0.174149 9.901043 6.231360 46 1 0 -0.369854 6.454977 3.699084 47 1 0 -2.138617 6.478001 3.608745 48 1 0 -1.177990 7.372880 2.423909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818780 0.000000 3 F 8.625014 5.410157 0.000000 4 O 4.664164 4.216763 4.771026 0.000000 5 N 5.382778 3.464620 5.612595 2.992496 0.000000 6 N 6.163567 4.751056 5.821986 3.125006 1.347903 7 N 7.502766 4.601697 5.714090 4.763701 2.185579 8 N 2.552343 5.219523 7.417953 2.824706 4.495701 9 N 9.330551 12.580867 13.296281 9.059901 10.401655 10 C 7.340828 5.230049 5.844547 4.213715 2.072644 11 C 6.332939 3.368428 5.543926 4.085499 1.346184 12 C 3.972968 2.918725 5.880376 2.416576 1.437975 13 C 3.996030 2.862491 4.865231 1.400640 2.491468 14 C 2.840363 3.060926 5.793277 2.434533 3.826177 15 C 3.749585 3.990366 5.477059 2.893029 5.031987 16 C 1.734579 4.194280 7.112374 2.968582 4.290552 17 C 1.713660 6.218947 9.489614 5.021359 5.935225 18 C 2.539397 6.260210 8.788116 4.133278 5.437470 19 C 8.174914 11.467667 12.382388 8.029514 9.394250 20 C 3.976431 7.537349 9.529076 4.813586 6.204078 21 C 4.692612 8.592881 10.877544 6.129125 7.179223 22 C 6.063019 9.816701 11.701295 7.012776 8.119369 23 C 6.751541 10.110963 11.320327 6.818596 8.210010 24 C 6.280711 9.233312 10.030093 5.663268 7.369455 25 C 4.968433 7.923038 9.064618 4.532145 6.324503 26 C 5.196103 2.367272 3.612936 2.342015 2.887890 27 C 6.352439 3.616700 2.342122 2.627634 3.656505 28 C 7.498998 4.070732 1.339462 4.009262 4.610971 29 C 7.723526 3.611984 2.343712 4.918390 4.958571 30 C 6.809018 2.344339 3.599315 4.772160 4.416180 31 C 5.508451 1.358186 4.052409 3.662861 3.382534 32 H 8.245921 6.284459 6.279675 4.899077 3.110433 33 H 6.276665 2.707047 5.706358 4.608147 2.128161 34 H 4.198881 4.761282 5.713490 0.969120 3.361273 35 H 2.833446 2.346302 6.086074 3.345493 4.031550 36 H 2.447652 7.109436 10.562912 6.080041 6.841000 37 H 4.415202 8.577254 11.375578 6.623562 7.382674 38 H 6.760810 10.660561 12.741904 8.029889 8.952640 39 H 7.103606 9.694539 9.900874 5.846917 7.722132 40 H 4.904703 7.334359 8.065436 3.682778 5.836988 41 H 6.510436 4.498882 2.587480 2.230362 3.894627 42 H 8.747229 4.499480 2.580170 5.956854 5.918900 43 H 7.236531 2.554082 4.496844 5.736533 5.077261 44 H 3.719137 2.312935 6.376097 3.345704 2.054687 45 H 3.612804 3.890827 6.708399 2.588783 2.049054 46 H 4.228088 4.800598 5.422488 2.540399 5.189317 47 H 3.536880 4.578641 6.415353 3.889752 5.936379 48 H 4.640903 3.726991 4.690198 3.248649 5.187269 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789179 6.651584 0.000000 9 N 9.721748 11.942491 7.610704 0.000000 10 C 1.318245 1.356454 6.091784 10.757613 0.000000 11 C 2.203850 1.314116 5.746168 11.695593 2.078488 12 C 2.430450 3.584108 3.283104 9.918465 3.457621 13 C 3.221833 4.405801 2.963319 9.986807 4.230457 14 C 4.648972 5.823608 2.467782 10.018831 5.719007 15 C 5.703285 6.883006 3.142088 10.299145 6.731287 16 C 4.935981 6.455215 1.300121 8.868126 6.158535 17 C 6.394587 8.085760 2.300854 7.743563 7.658983 18 C 5.661622 7.580929 1.375930 6.846024 6.970919 19 C 8.792128 11.025234 6.468955 1.158634 9.884935 20 C 6.125226 8.232599 2.455164 5.380105 7.419494 21 C 7.069005 9.143556 3.722322 4.820157 8.319617 22 C 7.816405 9.966033 4.862427 3.501061 9.016383 23 C 7.734746 9.966862 5.073005 2.586768 8.902603 24 C 6.876989 9.133901 4.233126 3.505125 8.061490 25 C 6.021367 8.235054 2.855534 4.824523 7.281236 26 C 3.702375 4.172076 4.422304 11.350026 4.319098 27 C 4.082530 4.502901 5.190494 11.583498 4.515721 28 C 5.068545 4.942439 6.532414 12.913192 5.204823 29 C 5.672036 5.102340 7.190801 13.960983 5.690874 30 C 5.400566 4.801278 6.662735 13.776253 5.528780 31 C 4.468162 4.326997 5.338325 12.531550 4.866838 32 H 2.092485 2.143153 6.809897 10.745556 1.076926 33 H 3.226182 2.143895 6.093656 12.474175 3.137061 34 H 3.386235 5.292504 2.029906 8.173757 4.614629 35 H 5.083470 5.901752 3.315727 10.920563 6.032924 36 H 7.280701 8.951953 3.338923 7.695921 8.525985 37 H 7.417212 9.360814 4.060831 5.622469 8.649365 38 H 8.652807 10.755562 5.819688 3.476952 9.817694 39 H 7.105234 9.360214 4.870895 3.484914 8.220791 40 H 5.548083 7.729138 2.501268 5.639041 6.798212 41 H 3.997179 4.827249 4.948773 10.816068 4.534223 42 H 6.587761 5.791730 8.259891 14.972138 6.464707 43 H 6.157769 5.301251 7.411714 14.657556 6.201991 44 H 3.273981 3.914141 3.771794 10.651459 4.104317 45 H 2.579399 4.189951 2.672812 8.938213 3.785608 46 H 5.611715 7.032381 2.938091 9.551411 6.684068 47 H 6.658599 7.847834 3.447506 10.483014 7.723558 48 H 5.917115 6.798880 4.142319 11.246165 6.788987 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417031 1.547130 0.000000 14 C 4.702709 2.531729 1.561682 0.000000 15 C 5.857280 3.896298 2.547963 1.528993 0.000000 16 C 5.373624 2.892301 2.506853 1.498936 2.477776 17 C 7.071905 4.645316 4.779244 3.903468 4.685982 18 C 6.696420 4.258329 4.247303 3.658528 4.333347 19 C 10.704264 8.841616 8.905061 8.891499 9.204081 20 C 7.523765 5.235911 5.261355 4.916232 5.447543 21 C 8.466629 6.264443 6.496386 6.126542 6.741825 22 C 9.421325 7.344366 7.562075 7.319308 7.844910 23 C 9.536818 7.549551 7.604737 7.516076 7.880248 24 C 8.707959 6.719786 6.581262 6.570261 6.810109 25 C 7.670351 5.523601 5.328756 5.212415 5.507979 26 C 3.259605 2.525760 1.516948 2.515474 3.006574 27 C 3.943431 3.625347 2.523351 3.559706 3.579300 28 C 4.531442 4.763600 3.792511 4.700385 4.584070 29 C 4.582518 5.101999 4.331937 5.070114 5.086046 30 C 3.997526 4.386578 3.831888 4.401461 4.703010 31 C 3.290450 3.087005 2.547867 3.127860 3.706355 32 H 3.117407 4.442468 5.132782 6.640827 7.573784 33 H 1.077580 2.830804 3.658688 4.710737 5.873563 34 H 4.603856 2.599569 1.920297 2.527241 3.068571 35 H 4.668590 2.762354 2.159364 1.090498 2.156213 36 H 7.948874 5.591255 5.831106 4.937207 5.689542 37 H 8.606963 6.406854 6.778181 6.291623 7.028677 38 H 10.224415 8.199076 8.518485 8.249798 8.826506 39 H 9.038758 7.190376 6.928574 7.044352 7.142355 40 H 7.165506 5.052607 4.618537 4.582912 4.722859 41 H 4.418964 3.873267 2.715412 3.788729 3.673372 42 H 5.406037 6.148920 5.411200 6.114228 6.043618 43 H 4.481826 5.046262 4.675633 5.087266 5.452002 44 H 2.665265 1.087373 2.178346 2.673547 4.141053 45 H 3.283883 1.087797 2.157248 2.833819 4.199329 46 H 6.142488 4.161624 2.760328 2.154088 1.087938 47 H 6.760144 4.691457 3.500071 2.167306 1.088796 48 H 5.807262 4.235982 2.801817 2.164204 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598849 5.687405 0.000000 20 C 3.585557 2.530008 1.466033 4.221481 0.000000 21 C 4.709598 3.022230 2.496050 3.710363 1.397612 22 C 5.960950 4.396481 3.763631 2.447626 2.416316 23 C 6.306991 5.195595 4.259282 1.428137 2.793348 24 C 5.522071 4.930378 3.751822 2.449279 2.415917 25 C 4.142021 3.752908 2.477635 3.712920 1.397101 26 C 3.835454 6.193554 5.732096 10.294085 6.750920 27 C 4.835451 7.200594 6.552173 10.588706 7.394063 28 C 6.077624 8.476374 7.895288 11.935737 8.770111 29 C 6.520178 8.906949 8.515509 12.945060 9.535682 30 C 5.821414 8.120827 7.908244 12.713395 9.053190 31 C 4.491688 6.768283 6.556194 11.450782 7.717599 32 H 7.019735 8.422482 7.637416 9.956777 7.914763 33 H 5.498898 7.237782 7.041677 11.446360 8.022488 34 H 2.529533 4.276044 3.264169 7.120498 3.851958 35 H 2.116087 4.252484 4.323018 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591127 2.927950 37 H 4.814694 2.731872 2.718726 4.574226 2.152966 38 H 6.848455 5.060191 4.636392 2.663076 3.397057 39 H 6.161840 5.866949 4.619032 2.666450 3.396343 40 H 3.756440 4.016524 2.671388 4.586374 2.141196 41 H 4.860440 7.124762 6.299133 9.863648 6.960401 42 H 7.577928 9.966652 9.588023 13.970062 10.605077 43 H 6.461987 8.660882 8.591078 13.577657 9.806495 44 H 3.060606 4.679153 4.609115 9.551265 5.750773 45 H 2.612799 3.914376 3.434863 7.857986 4.297223 46 H 2.746467 4.795068 4.156537 8.493001 5.033070 47 H 2.700481 4.527372 4.398620 9.380617 5.563038 48 H 3.426837 5.714421 5.382091 10.168000 6.486017 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006698 9.053871 9.029223 7.937293 6.724720 27 C 8.714686 9.636462 9.416535 8.208754 7.112238 28 C 10.091500 11.018840 10.782781 9.556932 8.479045 29 C 10.813062 11.837570 11.731435 10.566311 9.411098 30 C 10.258598 11.376317 11.430812 10.364278 9.128794 31 C 8.899523 10.035854 10.144043 9.126375 7.864641 32 H 8.766196 9.322821 9.097522 8.272224 7.647539 33 H 8.957814 10.007882 10.220190 9.410118 8.289077 34 H 5.171724 6.047473 5.879184 4.757122 3.587639 35 H 6.790260 8.055132 8.380815 7.520641 6.149040 36 H 2.920036 4.238651 5.259842 5.269678 4.275314 37 H 1.081306 2.128752 3.380930 3.860036 3.390231 38 H 2.142268 1.080353 2.148093 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080394 2.142608 40 H 3.382827 3.860288 3.387271 2.139818 1.079923 41 H 8.304932 9.114512 8.760857 7.496354 6.497382 42 H 11.888714 12.904868 12.773592 11.589067 10.452566 43 H 10.959267 12.127292 12.268061 11.252508 9.987192 44 H 6.678070 7.855337 8.218775 7.485616 6.241805 45 H 5.251016 6.309998 6.565195 5.828793 4.665958 46 H 6.391692 7.365623 7.231927 6.067379 4.845272 47 H 6.770630 7.910689 8.043920 7.063551 5.760955 48 H 7.795469 8.883880 8.868123 7.746117 6.474159 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382614 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389478 2.373341 2.712961 2.384857 1.379956 32 H 5.219383 5.217160 5.837662 6.421878 6.417029 33 H 3.299379 4.156671 4.572586 4.310241 3.475536 34 H 3.183463 3.589359 4.971583 5.853326 5.616081 35 H 2.703266 3.936448 4.873789 4.939433 4.025430 36 H 7.237579 8.269571 9.538232 9.933404 9.099117 37 H 8.289463 9.135531 10.493365 11.097847 10.419906 38 H 10.022283 10.652016 12.034704 12.820167 12.310131 39 H 8.176342 8.266973 9.568656 10.673250 10.610475 40 H 5.921164 6.188467 7.535879 8.523302 8.337701 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894344 3.393714 2.137987 1.079633 2.159454 43 H 3.399034 3.862464 3.373383 2.160341 1.079988 44 H 2.875980 4.168974 5.145560 5.204559 4.236077 45 H 3.446105 4.434940 5.672223 6.126192 5.453390 46 H 3.356506 3.618712 4.725499 5.487707 5.321980 47 H 3.999968 4.622961 5.535486 5.919112 5.450295 48 H 2.664970 3.048416 3.806692 4.220458 3.951929 31 32 33 34 35 31 C 0.000000 32 H 5.841991 0.000000 33 H 2.878368 4.148058 0.000000 34 H 4.418749 5.252820 5.157692 0.000000 35 H 2.790446 7.032576 4.431219 3.528528 0.000000 36 H 7.750770 9.266412 8.091012 5.310269 5.194022 37 H 9.043742 9.166816 9.002196 5.702527 6.803423 38 H 10.955860 10.101494 10.795669 7.067874 8.924616 39 H 9.443378 8.329874 9.800607 5.026565 8.055914 40 H 7.130495 7.186821 7.784857 2.795251 5.600156 41 H 3.357011 5.088577 4.841941 3.146002 4.416494 42 H 3.376703 7.120376 5.082439 6.901677 5.937975 43 H 2.127784 7.110552 3.742462 6.533516 4.513858 44 H 2.948581 5.147009 2.581312 3.520625 2.464787 45 H 4.132130 4.646108 3.732561 2.361633 3.245283 46 H 4.347524 7.416425 6.336844 2.607526 3.053050 47 H 4.501449 8.586348 6.693999 3.903195 2.518037 48 H 3.199099 7.636072 5.733043 3.698584 2.478226 36 37 38 39 40 36 H 0.000000 37 H 2.297322 0.000000 38 H 4.700337 2.456138 0.000000 39 H 6.281154 4.940365 4.283843 0.000000 40 H 4.740882 4.280254 4.940612 2.472531 0.000000 41 H 8.198215 8.838674 10.154461 7.450167 5.522738 42 H 10.988240 12.176607 13.891970 11.657998 9.545134 43 H 9.585829 11.034282 13.026360 11.553286 9.242506 44 H 5.546328 6.652739 8.645473 8.045840 5.849852 45 H 4.817967 5.401803 7.141722 6.379236 4.346207 46 H 5.810443 6.836002 8.392483 6.285596 3.953897 47 H 5.427352 6.973009 8.846600 7.466399 5.083462 48 H 6.717032 8.086101 9.876454 7.999739 5.623547 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940527 2.521894 0.000000 44 H 4.625734 6.213784 4.689130 0.000000 45 H 4.473067 7.183196 6.118075 1.769817 0.000000 46 H 3.387668 6.440886 6.184015 4.647816 4.310885 47 H 4.739945 6.824253 6.074661 4.784554 4.893283 48 H 3.332782 5.111102 4.706333 4.428244 4.766191 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766834 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395159 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116570404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718544585 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000051 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= 0.000076 0.000018 -0.000027 Rot= 1.000000 -0.000001 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000896 -0.000001379 -0.000001500 2 9 0.000000016 -0.000000326 -0.000000535 3 9 0.000002025 0.000001762 0.000001372 4 8 0.000000668 0.000000327 0.000001229 5 7 -0.000001755 0.000000661 0.000000604 6 7 -0.000000220 0.000000923 0.000001531 7 7 -0.000002208 0.000000943 0.000001802 8 7 -0.000000315 -0.000000155 -0.000001360 9 7 -0.000001099 0.000000083 0.000001044 10 6 -0.000002187 0.000000905 0.000001827 11 6 0.000000125 0.000000153 0.000000712 12 6 0.000000089 0.000000248 0.000000757 13 6 -0.000000945 -0.000000746 -0.000000512 14 6 0.000001402 0.000000413 -0.000000857 15 6 0.000001378 -0.000000260 -0.000000807 16 6 0.000000778 -0.000001506 -0.000001129 17 6 -0.000000842 -0.000001580 -0.000001641 18 6 -0.000000502 -0.000001108 -0.000000215 19 6 -0.000001309 0.000000825 0.000000521 20 6 -0.000000487 -0.000000457 -0.000000885 21 6 -0.000001120 -0.000001290 -0.000000328 22 6 -0.000001692 -0.000000546 -0.000000565 23 6 -0.000000577 -0.000000410 0.000000101 24 6 -0.000000542 0.000000264 0.000000799 25 6 -0.000000560 0.000000289 0.000000408 26 6 0.000001303 0.000000039 0.000000554 27 6 0.000001248 0.000000909 0.000000627 28 6 0.000001927 0.000001342 0.000000149 29 6 0.000001831 0.000000568 0.000000237 30 6 0.000001165 -0.000000087 0.000000673 31 6 0.000000700 0.000000138 -0.000000829 32 1 -0.000000751 0.000001852 0.000002513 33 1 -0.000001712 0.000000394 0.000000251 34 1 0.000000366 0.000000674 -0.000000704 35 1 0.000000793 -0.000001192 -0.000001105 36 1 -0.000000954 -0.000001926 -0.000001511 37 1 -0.000002045 -0.000001160 -0.000000833 38 1 -0.000001954 -0.000000915 0.000000196 39 1 0.000000589 0.000000609 0.000000599 40 1 0.000000484 0.000000352 -0.000000404 41 1 0.000001734 0.000001120 0.000000959 42 1 0.000002224 0.000001107 0.000000321 43 1 0.000000631 0.000000313 -0.000000714 44 1 -0.000001741 -0.000000310 -0.000000579 45 1 -0.000000884 -0.000000481 0.000000314 46 1 0.000002248 -0.000000209 -0.000000572 47 1 0.000001678 -0.000000932 -0.000001403 48 1 0.000001894 -0.000000237 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001013 RMS 0.000000222 Search for a local minimum. Step number 37 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -3.09D-11 DEPred=-8.38D-11 R= 3.69D-01 Trust test= 3.69D-01 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00186 0.00298 0.00429 0.00482 0.00698 Eigenvalues --- 0.00726 0.00924 0.01120 0.01493 0.01672 Eigenvalues --- 0.01753 0.01830 0.01970 0.02047 0.02119 Eigenvalues --- 0.02155 0.02160 0.02186 0.02189 0.02195 Eigenvalues --- 0.02210 0.02227 0.02255 0.02263 0.02275 Eigenvalues --- 0.02317 0.02325 0.02359 0.02423 0.02477 Eigenvalues --- 0.02535 0.03334 0.03660 0.04607 0.04803 Eigenvalues --- 0.04817 0.04962 0.05414 0.05481 0.05592 Eigenvalues --- 0.05621 0.05732 0.05844 0.07087 0.07258 Eigenvalues --- 0.07966 0.08169 0.08657 0.09510 0.12477 Eigenvalues --- 0.14824 0.15656 0.15786 0.15963 0.15987 Eigenvalues --- 0.15998 0.16005 0.16010 0.16021 0.16026 Eigenvalues --- 0.16044 0.16090 0.16224 0.16899 0.17475 Eigenvalues --- 0.19035 0.19649 0.21622 0.22020 0.22378 Eigenvalues --- 0.22839 0.22999 0.23284 0.23770 0.23889 Eigenvalues --- 0.24344 0.24577 0.24768 0.24919 0.24993 Eigenvalues --- 0.25191 0.25425 0.25776 0.26077 0.27879 Eigenvalues --- 0.28970 0.29580 0.29856 0.30220 0.31974 Eigenvalues --- 0.32889 0.34839 0.35712 0.37486 0.38260 Eigenvalues --- 0.38559 0.39714 0.41535 0.42384 0.42897 Eigenvalues --- 0.43924 0.44428 0.45284 0.45955 0.46265 Eigenvalues --- 0.46917 0.47222 0.47328 0.47402 0.48033 Eigenvalues --- 0.48457 0.48701 0.49322 0.49634 0.50048 Eigenvalues --- 0.50457 0.50960 0.51997 0.52223 0.53005 Eigenvalues --- 0.54237 0.54721 0.55804 0.59160 0.59561 Eigenvalues --- 0.61361 0.62062 0.62721 0.63851 0.64288 Eigenvalues --- 0.65046 0.66318 0.67772 0.67967 0.74201 Eigenvalues --- 0.78873 0.97880 1.39074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.44096262D-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= 1.85643386D-03 Quartic linear search produced a step of -0.41143. Iteration 1 RMS(Cart)= 0.00003077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00001 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 -0.00000 2.69879 R33 2.64110 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 0.00000 -0.00000 1.91596 A4 2.11967 0.00000 -0.00000 0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 0.00000 1.88671 A17 1.87851 0.00000 -0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 -0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92039 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.913913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904995 8.064262 6.675679 2 9 0 -1.752086 11.004196 3.035853 3 9 0 2.296322 9.258797 -0.100029 4 8 0 1.182300 8.323104 4.443767 5 7 0 1.088867 11.261551 5.002157 6 7 0 2.345381 11.047032 5.440333 7 7 0 2.230164 12.965980 4.247757 8 7 0 -0.469176 7.321265 6.504809 9 7 0 3.560768 4.031856 12.060181 10 6 0 2.985814 12.095770 4.963089 11 6 0 1.043355 12.403349 4.290511 12 6 0 0.041207 10.303142 5.229384 13 6 0 0.060703 9.131442 4.219258 14 6 0 -1.251239 8.299381 4.378402 15 6 0 -1.236360 7.070972 3.468123 16 6 0 -1.416647 7.872524 5.805722 17 6 0 -2.172762 7.350933 8.051044 18 6 0 -0.872585 7.022498 7.785897 19 6 0 2.813045 4.542568 11.337329 20 6 0 0.073906 6.393683 8.712180 21 6 0 -0.174355 6.353327 10.086974 22 6 0 0.717545 5.746440 10.949453 23 6 0 1.888251 5.170107 10.448214 24 6 0 2.150190 5.213576 9.076944 25 6 0 1.249498 5.820093 8.221397 26 6 0 0.169082 9.642183 2.794995 27 6 0 1.207097 9.217003 1.972982 28 6 0 1.289293 9.684024 0.674070 29 6 0 0.369482 10.570378 0.144973 30 6 0 -0.666692 11.007046 0.957912 31 6 0 -0.744665 10.537903 2.253329 32 1 0 4.037232 12.242233 5.144308 33 1 0 0.133743 12.770103 3.844106 34 1 0 1.064420 7.914937 5.314798 35 1 0 -2.087818 8.945201 4.109633 36 1 0 -2.732572 7.191865 8.956074 37 1 0 -1.064048 6.817186 10.490093 38 1 0 0.522165 5.721156 12.011692 39 1 0 3.056742 4.769666 8.691766 40 1 0 1.444438 5.849680 7.159625 41 1 0 1.945721 8.532847 2.358654 42 1 0 0.472467 10.911541 -0.874148 43 1 0 -1.409206 11.707135 0.604464 44 1 0 -0.910996 10.826159 5.183066 45 1 0 0.174140 9.901052 6.231360 46 1 0 -0.369854 6.454989 3.699083 47 1 0 -2.138620 6.477996 3.608777 48 1 0 -1.178024 7.372876 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818791 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664162 4.216764 4.771022 0.000000 5 N 5.382775 3.464621 5.612599 2.992490 0.000000 6 N 6.163558 4.751063 5.822010 3.125009 1.347904 7 N 7.502767 4.601698 5.714090 4.763689 2.185579 8 N 2.552343 5.219530 7.417944 2.824704 4.495700 9 N 9.330554 12.580876 13.296257 9.059895 10.401659 10 C 7.340821 5.230054 5.844568 4.213712 2.072644 11 C 6.332943 3.368425 5.543913 4.085485 1.346184 12 C 3.972966 2.918725 5.880378 2.416575 1.437975 13 C 3.996028 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793273 2.434532 3.826175 15 C 3.749585 3.990374 5.477055 2.893032 5.031987 16 C 1.734580 4.194290 7.112369 2.968580 4.290550 17 C 1.713660 6.218958 9.489608 5.021355 5.935223 18 C 2.539398 6.260221 8.788108 4.133275 5.437470 19 C 8.174918 11.467674 12.382365 8.029507 9.394250 20 C 3.976433 7.537358 9.529063 4.813580 6.204077 21 C 4.692614 8.592912 10.877547 6.129138 7.179260 22 C 6.063022 9.816728 11.701292 7.012785 8.119401 23 C 6.751544 10.110971 11.320307 6.818588 8.210009 24 C 6.280714 9.233300 10.030055 5.663242 7.369417 25 C 4.968435 7.923023 9.064582 4.532115 6.324459 26 C 5.196104 2.367273 3.612935 2.342014 2.887892 27 C 6.352438 3.616700 2.342122 2.627631 3.656509 28 C 7.498999 4.070732 1.339461 4.009259 4.610975 29 C 7.723531 3.611985 2.343712 4.918388 4.958575 30 C 6.809026 2.344339 3.599315 4.772159 4.416183 31 C 5.508458 1.358186 4.052408 3.662861 3.382538 32 H 8.245912 6.284467 6.279708 4.899078 3.110434 33 H 6.276677 2.707037 5.706331 4.608130 2.128161 34 H 4.198875 4.761283 5.713484 0.969119 3.361275 35 H 2.833448 2.346312 6.086073 3.345492 4.031551 36 H 2.447653 7.109447 10.562906 6.080036 6.840994 37 H 4.415205 8.577304 11.375598 6.623589 7.382742 38 H 6.760813 10.660601 12.741912 8.029907 8.952693 39 H 7.103609 9.694511 9.900818 5.846876 7.722067 40 H 4.904706 7.334323 8.065381 3.682720 5.836904 41 H 6.510432 4.498882 2.587479 2.230359 3.894629 42 H 8.747236 4.499481 2.580169 5.956852 5.918903 43 H 7.236544 2.554084 4.496844 5.736533 5.077264 44 H 3.719140 2.312932 6.376096 3.345704 2.054689 45 H 3.612796 3.890827 6.708400 2.588783 2.049054 46 H 4.228099 4.800597 5.422461 2.540392 5.189307 47 H 3.536872 4.578661 6.415357 3.889748 5.936378 48 H 4.640897 3.726996 4.690211 3.248670 5.187283 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789172 6.651580 0.000000 9 N 9.721741 11.942489 7.610704 0.000000 10 C 1.318245 1.356455 6.091778 10.757603 0.000000 11 C 2.203851 1.314115 5.746167 11.695599 2.078488 12 C 2.430450 3.584108 3.283107 9.918474 3.457620 13 C 3.221841 4.405797 2.963318 9.986807 4.230461 14 C 4.648973 5.823605 2.467781 10.018828 5.719007 15 C 5.703292 6.883004 3.142083 10.299133 6.731291 16 C 4.935976 6.455213 1.300119 8.868126 6.158531 17 C 6.394574 8.085759 2.300854 7.743566 7.658972 18 C 5.661611 7.580928 1.375931 6.846025 6.970910 19 C 8.792116 11.025227 6.468955 1.158634 9.884920 20 C 6.125213 8.232594 2.455164 5.380106 7.419481 21 C 7.069031 9.143596 3.722329 4.820157 8.319647 22 C 7.816426 9.966067 4.862431 3.501061 9.016407 23 C 7.734732 9.966855 5.073005 2.586768 8.902587 24 C 6.876936 9.133850 4.233120 3.505124 8.061431 25 C 6.021309 8.234999 2.855526 4.824523 7.281174 26 C 3.702390 4.172074 4.422302 11.350021 4.319108 27 C 4.082551 4.502899 5.190488 11.583484 4.515736 28 C 5.068567 4.942439 6.532408 12.913176 5.204842 29 C 5.672056 5.102341 7.190799 13.960973 5.690892 30 C 5.400582 4.801279 6.662737 13.776250 5.528794 31 C 4.468176 4.326998 5.338328 12.531551 4.866849 32 H 2.092486 2.143154 6.809890 10.745539 1.076928 33 H 3.226183 2.143895 6.093659 12.474188 3.137061 34 H 3.386242 5.292501 2.029899 8.173755 4.614631 35 H 5.083473 5.901754 3.315726 10.920563 6.032927 36 H 7.280683 8.951949 3.338923 7.695926 8.525970 37 H 7.417268 9.360890 4.060844 5.622470 8.649428 38 H 8.652850 10.755622 5.819696 3.476952 9.817743 39 H 7.105151 9.360128 4.870886 3.484914 8.220698 40 H 5.547984 7.729040 2.501253 5.639041 6.798107 41 H 3.997199 4.827244 4.948764 10.816050 4.534236 42 H 6.587780 5.791729 8.259890 14.972126 6.464723 43 H 6.157783 5.301253 7.411719 14.657558 6.202003 44 H 3.273983 3.914144 3.771802 10.651476 4.104318 45 H 2.579395 4.189952 2.672813 8.938226 3.785605 46 H 5.611712 7.032363 2.938095 9.551404 6.684058 47 H 6.658600 7.847834 3.447485 10.482979 7.723559 48 H 5.917142 6.798893 4.142320 11.246162 6.789011 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417024 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373625 2.892301 2.506852 1.498936 2.477773 17 C 7.071910 4.645316 4.779243 3.903468 4.685979 18 C 6.696424 4.258333 4.247303 3.658529 4.333343 19 C 10.704266 8.841622 8.905059 8.891496 9.204070 20 C 7.523767 5.235915 5.261354 4.916231 5.447537 21 C 8.466674 6.264478 6.496404 6.126549 6.741815 22 C 9.421363 7.344396 7.562090 7.319312 7.844899 23 C 9.536820 7.549556 7.604735 7.516074 7.880238 24 C 8.707919 6.719763 6.581242 6.570252 6.810104 25 C 7.670307 5.523571 5.328732 5.212405 5.507977 26 C 3.259595 2.525761 1.516947 2.515473 3.006575 27 C 3.943419 3.625349 2.523350 3.559703 3.579298 28 C 4.531430 4.763602 3.792511 4.700384 4.584070 29 C 4.582507 5.102001 4.331937 5.070116 5.086049 30 C 3.997517 4.386579 3.831889 4.401465 4.703016 31 C 3.290443 3.087007 2.547868 3.127864 3.706360 32 H 3.117407 4.442469 5.132789 6.640830 7.573792 33 H 1.077581 2.830805 3.658678 4.710732 5.873554 34 H 4.603851 2.599574 1.920297 2.527234 3.068563 35 H 4.668591 2.762352 2.159362 1.090497 2.156212 36 H 7.948878 5.591253 5.831104 4.937208 5.689541 37 H 8.607042 6.406913 6.778216 6.291638 7.028668 38 H 10.224479 8.199123 8.518510 8.249807 8.826493 39 H 9.038688 7.190333 6.928540 7.044338 7.142352 40 H 7.165420 5.052545 4.618489 4.582893 4.722862 41 H 4.418950 3.873269 2.715411 3.788725 3.673369 42 H 5.406025 6.148922 5.411200 6.114231 6.043623 43 H 4.481820 5.046264 4.675635 5.087273 5.452011 44 H 2.665271 1.087374 2.178345 2.673547 4.141053 45 H 3.283887 1.087797 2.157248 2.833815 4.199327 46 H 6.142469 4.161619 2.760319 2.154088 1.087939 47 H 6.760143 4.691456 3.500070 2.167306 1.088796 48 H 5.807267 4.235992 2.801830 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712921 1.397101 26 C 3.835454 6.193554 5.732096 10.294080 6.750918 27 C 4.835447 7.200590 6.552168 10.588692 7.394055 28 C 6.077622 8.476372 7.895284 11.935722 8.770104 29 C 6.520180 8.906951 8.515509 12.945050 9.535679 30 C 5.821419 8.120833 7.908248 12.713392 9.053191 31 C 4.491693 6.768289 6.556199 11.450782 7.717602 32 H 7.019731 8.422468 7.637403 9.956755 7.914746 33 H 5.498902 7.237796 7.041688 11.446370 8.022497 34 H 2.529525 4.276037 3.264164 7.120494 3.851952 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814706 2.731866 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663075 3.397058 39 H 6.161833 5.866956 4.619032 2.666451 3.396344 40 H 3.756429 4.016531 2.671388 4.586375 2.141196 41 H 4.860434 7.124755 6.299125 9.863629 6.960389 42 H 7.577931 9.966656 9.588024 13.970050 10.605074 43 H 6.461995 8.660893 8.591086 13.577658 9.806501 44 H 3.060611 4.679161 4.609126 9.551280 5.750785 45 H 2.612795 3.914372 3.434865 7.857995 4.297227 46 H 2.746472 4.795077 4.156544 8.492997 5.033073 47 H 2.700467 4.527353 4.398598 9.380585 5.563012 48 H 3.426835 5.714416 5.382090 10.167998 6.486016 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006715 9.053884 9.029217 7.937269 6.724694 27 C 8.714696 9.636467 9.416522 8.208722 7.112206 28 C 10.091510 11.018845 10.782768 9.556900 8.479014 29 C 10.813078 11.837580 11.731426 10.566284 9.411071 30 C 10.258619 11.376334 11.430810 10.364256 9.128772 31 C 8.899547 10.035874 10.144044 9.126356 7.864621 32 H 8.766221 9.322841 9.097500 8.272157 7.647472 33 H 8.957865 10.007928 10.220199 9.410088 8.289042 34 H 5.171736 6.047482 5.879179 4.757099 3.587610 35 H 6.790270 8.055139 8.380815 7.520632 6.149031 36 H 2.920028 4.238647 5.259847 5.269688 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304936 9.114511 8.760839 7.496318 6.497347 42 H 11.888730 12.904878 12.773582 11.589038 10.452539 43 H 10.959294 12.127314 12.268063 11.252490 9.987174 44 H 6.678112 7.855375 8.218789 7.485602 6.241786 45 H 5.251054 6.310032 6.565202 5.828770 4.665927 46 H 6.391691 7.365619 7.231924 6.067381 4.845278 47 H 6.770593 7.910650 8.043890 7.063533 5.760941 48 H 7.795466 8.883876 8.868122 7.746119 6.474162 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219398 5.217183 5.837690 6.421903 6.417048 33 H 3.299358 4.156647 4.572559 4.310214 3.475512 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936447 4.873790 4.939438 4.025437 36 H 7.237579 8.269567 9.538230 9.933407 9.099124 37 H 8.289497 9.135557 10.493392 11.097881 10.419947 38 H 10.022306 10.652031 12.034719 12.820190 12.310161 39 H 8.176302 8.266925 9.568607 10.673205 10.610437 40 H 5.921115 6.188413 7.535827 8.523254 8.337658 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875978 4.168973 5.145559 5.204558 4.236075 45 H 3.446106 4.434941 5.672225 6.126194 5.453391 46 H 3.356491 3.618690 4.725477 5.487690 5.321969 47 H 3.999976 4.622965 5.535495 5.919130 5.450316 48 H 2.664985 3.048433 3.806707 4.220471 3.951938 31 32 33 34 35 31 C 0.000000 32 H 5.842007 0.000000 33 H 2.878348 4.148060 0.000000 34 H 4.418748 5.252825 5.157686 0.000000 35 H 2.790452 7.032582 4.431220 3.528522 0.000000 36 H 7.750776 9.266392 8.091027 5.310261 5.194024 37 H 9.043784 9.166876 9.002281 5.702553 6.803442 38 H 10.955892 10.101540 10.795739 7.067892 8.924629 39 H 9.443343 8.329771 9.800547 5.026529 8.055900 40 H 7.130453 7.186711 7.784782 2.795190 5.600137 41 H 3.357011 5.088599 4.841918 3.145996 4.416491 42 H 3.376704 7.120401 5.082411 6.901674 5.937982 43 H 2.127786 7.110570 3.742442 6.533516 4.513868 44 H 2.948579 5.147012 2.581320 3.520630 2.464786 45 H 4.132132 4.646105 3.732568 2.361639 3.245278 46 H 4.347514 7.416419 6.336821 2.607513 3.053049 47 H 4.501466 8.586352 6.693999 3.903175 2.518043 48 H 3.199109 7.636103 5.733038 3.698592 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838694 10.154470 7.450115 5.522680 42 H 10.988245 12.176642 13.891992 11.657951 9.545087 43 H 9.585841 11.034328 13.026396 11.553251 9.242467 44 H 5.546334 6.652806 8.645527 8.045808 5.849803 45 H 4.817960 5.401865 7.141771 6.379194 4.346142 46 H 5.810454 6.836001 8.392477 6.285599 3.953910 47 H 5.427336 6.972967 8.846556 7.466388 5.083464 48 H 6.717028 8.086098 9.876450 7.999743 5.623555 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625734 6.213783 4.689129 0.000000 45 H 4.473068 7.183198 6.118078 1.769820 0.000000 46 H 3.387644 6.440870 6.184008 4.647813 4.310882 47 H 4.739943 6.824274 6.074688 4.784555 4.893273 48 H 3.332802 5.111115 4.706341 4.428247 4.766198 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395156 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118771681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720745753 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000048 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000521 -0.000001598 -0.000001721 2 9 0.000000022 -0.000000567 -0.000000619 3 9 0.000002323 0.000001763 0.000001138 4 8 0.000000555 0.000000314 0.000000787 5 7 -0.000000698 0.000000273 0.000000884 6 7 -0.000001277 0.000001163 0.000001181 7 7 -0.000001227 0.000001399 0.000001443 8 7 -0.000000149 -0.000000582 -0.000000624 9 7 -0.000001263 0.000000536 0.000000882 10 6 -0.000001371 0.000000779 0.000002133 11 6 -0.000001493 0.000000220 0.000001054 12 6 -0.000000609 0.000000036 0.000000167 13 6 0.000000411 0.000000041 0.000000050 14 6 0.000000552 -0.000000605 -0.000000753 15 6 0.000001709 -0.000000562 -0.000001098 16 6 0.000000291 -0.000000765 -0.000000850 17 6 -0.000000645 -0.000001585 -0.000001464 18 6 -0.000000348 -0.000000810 -0.000000766 19 6 -0.000001143 0.000000192 0.000000609 20 6 -0.000000582 -0.000000647 -0.000000596 21 6 -0.000001272 -0.000000945 -0.000000509 22 6 -0.000001343 -0.000000672 -0.000000238 23 6 -0.000000923 0.000000001 0.000000110 24 6 -0.000000423 0.000000315 0.000000433 25 6 -0.000000013 -0.000000080 0.000000144 26 6 0.000001000 0.000000192 -0.000000065 27 6 0.000001374 0.000000945 0.000000483 28 6 0.000001928 0.000001037 0.000000771 29 6 0.000001782 0.000000738 0.000000307 30 6 0.000001126 0.000000249 -0.000000205 31 6 0.000000603 -0.000000044 -0.000000101 32 1 -0.000001504 0.000001775 0.000002346 33 1 -0.000001212 0.000000249 0.000000485 34 1 0.000000409 0.000000590 -0.000000129 35 1 0.000000502 -0.000000869 -0.000001157 36 1 -0.000001184 -0.000001931 -0.000001660 37 1 -0.000001721 -0.000001343 -0.000000924 38 1 -0.000001952 -0.000000864 -0.000000335 39 1 0.000000006 0.000000755 0.000000813 40 1 0.000000315 0.000000211 0.000000232 41 1 0.000001429 0.000001276 0.000000746 42 1 0.000002028 0.000001053 0.000000392 43 1 0.000000881 0.000000010 -0.000000432 44 1 -0.000000937 -0.000000483 -0.000000226 45 1 -0.000001028 -0.000000154 -0.000000012 46 1 0.000001750 0.000000033 -0.000000670 47 1 0.000001857 -0.000000830 -0.000001513 48 1 0.000001986 -0.000000209 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000074 Search for a local minimum. Step number 38 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -9.55D-11 DEPred=-6.91D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00000 0.00012 0.00241 0.00387 0.00664 Eigenvalues --- 0.00801 0.01003 0.01157 0.01218 0.01652 Eigenvalues --- 0.01723 0.01829 0.01921 0.02004 0.02075 Eigenvalues --- 0.02128 0.02156 0.02167 0.02186 0.02192 Eigenvalues --- 0.02204 0.02241 0.02256 0.02256 0.02276 Eigenvalues --- 0.02310 0.02329 0.02368 0.02414 0.02463 Eigenvalues --- 0.02523 0.02740 0.03223 0.03906 0.04581 Eigenvalues --- 0.04784 0.04889 0.05365 0.05496 0.05614 Eigenvalues --- 0.05706 0.05752 0.06115 0.06501 0.07337 Eigenvalues --- 0.07651 0.08145 0.08745 0.09444 0.12664 Eigenvalues --- 0.14851 0.15335 0.15763 0.15902 0.15984 Eigenvalues --- 0.15986 0.16002 0.16006 0.16012 0.16026 Eigenvalues --- 0.16083 0.16086 0.16180 0.16783 0.17184 Eigenvalues --- 0.19159 0.19487 0.21632 0.22024 0.22337 Eigenvalues --- 0.22464 0.22994 0.23229 0.23476 0.23898 Eigenvalues --- 0.24198 0.24556 0.24726 0.24921 0.24980 Eigenvalues --- 0.25162 0.25718 0.26078 0.26737 0.27736 Eigenvalues --- 0.28743 0.29525 0.29870 0.30285 0.31428 Eigenvalues --- 0.33677 0.34719 0.35879 0.37230 0.37792 Eigenvalues --- 0.39582 0.40402 0.41139 0.42777 0.43516 Eigenvalues --- 0.44280 0.44388 0.45272 0.45993 0.46160 Eigenvalues --- 0.46931 0.47023 0.47301 0.47440 0.48312 Eigenvalues --- 0.48521 0.49026 0.49529 0.49980 0.50258 Eigenvalues --- 0.50552 0.50908 0.52378 0.52621 0.54264 Eigenvalues --- 0.54732 0.56040 0.57826 0.58761 0.59895 Eigenvalues --- 0.62127 0.62737 0.63788 0.64108 0.64993 Eigenvalues --- 0.66360 0.67388 0.67953 0.73615 0.78608 Eigenvalues --- 0.86748 1.11413 1.40079 Eigenvalue 1 is 1.43D-11 Eigenvector: D62 D56 D60 D61 D54 1 0.28922 0.28759 0.28758 0.28675 0.28596 D55 D59 D57 D58 D15 1 0.28512 0.27391 0.27228 0.27144 -0.18289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.14069744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.08553. Iteration 1 RMS(Cart)= 0.00047869 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00001 0.00001 3.27790 R2 3.23835 0.00000 -0.00000 0.00002 0.00002 3.23837 R3 2.56660 0.00000 -0.00000 0.00002 0.00002 2.56662 R4 2.53121 -0.00000 0.00000 -0.00002 -0.00002 2.53120 R5 2.64683 0.00000 -0.00000 -0.00001 -0.00001 2.64682 R6 1.83137 -0.00000 0.00000 -0.00002 -0.00002 1.83135 R7 2.54717 -0.00000 -0.00000 0.00004 0.00004 2.54721 R8 2.54392 -0.00000 0.00000 0.00001 0.00001 2.54392 R9 2.71738 -0.00000 0.00000 -0.00001 -0.00001 2.71737 R10 2.49112 -0.00000 0.00000 -0.00001 -0.00001 2.49111 R11 2.56333 0.00000 -0.00000 0.00002 0.00002 2.56335 R12 2.48332 0.00000 0.00000 -0.00002 -0.00002 2.48330 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 0.00002 0.00002 2.60015 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 -0.00000 0.00001 0.00001 2.03511 R17 2.03633 0.00000 -0.00000 0.00001 0.00001 2.03634 R18 2.92365 0.00000 -0.00000 0.00005 0.00005 2.92370 R19 2.05484 0.00000 -0.00000 0.00003 0.00003 2.05487 R20 2.05564 -0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00001 -0.00001 2.95114 R22 2.86661 0.00000 0.00000 0.00002 0.00002 2.86663 R23 2.88938 0.00000 -0.00000 0.00003 0.00003 2.88940 R24 2.83258 0.00000 -0.00000 0.00001 0.00001 2.83259 R25 2.06074 -0.00000 0.00000 -0.00002 -0.00002 2.06072 R26 2.05591 -0.00000 -0.00000 -0.00001 -0.00001 2.05590 R27 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00001 0.00001 2.05704 R29 2.58322 0.00000 -0.00000 0.00001 0.00001 2.58322 R30 2.03334 0.00000 -0.00000 0.00001 0.00001 2.03334 R31 2.77040 -0.00000 -0.00000 0.00002 0.00002 2.77042 R32 2.69879 -0.00000 0.00000 0.00003 0.00003 2.69882 R33 2.64111 0.00000 -0.00000 0.00002 0.00002 2.64113 R34 2.64014 -0.00000 0.00000 0.00001 0.00001 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00001 0.00001 2.04338 R37 2.64153 -0.00000 -0.00000 0.00002 0.00002 2.64155 R38 2.04157 -0.00000 -0.00000 0.00001 0.00001 2.04158 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 0.00000 0.00000 2.61239 R41 2.04165 -0.00000 -0.00000 0.00001 0.00001 2.04166 R42 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 -0.00000 0.00002 0.00002 2.62576 R45 2.61305 -0.00000 -0.00000 -0.00001 -0.00001 2.61303 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00001 -0.00001 2.61275 R48 2.62203 0.00000 -0.00000 0.00001 0.00001 2.62204 R49 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 -0.00000 0.00001 0.00000 2.04089 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56067 A2 1.86474 -0.00000 0.00000 -0.00004 -0.00004 1.86471 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00003 0.00003 2.11970 A5 2.24492 -0.00000 -0.00000 -0.00004 -0.00004 2.24488 A6 1.78092 0.00000 0.00000 -0.00001 -0.00001 1.78091 A7 1.78368 -0.00000 -0.00000 0.00001 0.00001 1.78370 A8 1.95957 0.00000 -0.00000 0.00002 0.00002 1.95959 A9 2.01601 0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 -0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 -0.00001 -0.00001 2.13673 A14 2.21824 -0.00000 0.00000 0.00001 0.00001 2.21825 A15 1.97405 0.00000 0.00000 0.00006 0.00006 1.97410 A16 1.88671 -0.00000 -0.00000 -0.00003 -0.00003 1.88668 A17 1.87851 -0.00000 -0.00000 0.00006 0.00006 1.87857 A18 1.92570 0.00000 0.00000 -0.00004 -0.00004 1.92566 A19 1.89643 -0.00000 0.00000 -0.00004 -0.00004 1.89640 A20 1.90079 0.00000 -0.00000 -0.00001 -0.00001 1.90078 A21 1.92039 -0.00000 0.00000 -0.00001 -0.00001 1.92037 A22 1.92719 0.00000 -0.00000 0.00003 0.00003 1.92722 A23 1.86251 -0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00004 -0.00004 1.90323 A25 1.93791 0.00000 -0.00000 -0.00001 -0.00001 1.93790 A26 1.91249 -0.00000 -0.00000 0.00003 0.00003 1.91252 A27 1.93822 0.00000 -0.00000 0.00002 0.00002 1.93824 A28 1.91927 -0.00000 -0.00000 -0.00004 -0.00004 1.91923 A29 1.87950 -0.00000 -0.00000 -0.00002 -0.00002 1.87948 A30 1.91685 0.00000 0.00000 0.00004 0.00004 1.91688 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00002 -0.00002 1.91371 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 -0.00000 -0.00001 -0.00001 1.92707 A36 1.90099 0.00000 -0.00000 0.00001 0.00001 1.90101 A37 1.89441 0.00000 -0.00000 0.00002 0.00002 1.89443 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 -0.00001 -0.00001 1.98503 A40 2.14216 -0.00000 -0.00000 0.00005 0.00005 2.14222 A41 2.15597 -0.00000 0.00000 -0.00005 -0.00005 2.15593 A42 1.92917 0.00000 -0.00000 0.00001 0.00001 1.92918 A43 2.11098 -0.00000 -0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00002 -0.00002 2.24268 A45 1.99028 -0.00000 0.00000 -0.00002 -0.00002 1.99025 A46 2.08533 0.00000 0.00000 0.00001 0.00001 2.08533 A47 2.20752 0.00000 -0.00000 0.00002 0.00002 2.20754 A48 2.11673 -0.00000 -0.00000 0.00001 0.00001 2.11674 A49 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00001 -0.00001 2.07505 A51 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 -0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 -0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 -0.00000 0.00001 0.00001 2.10307 A56 2.08792 0.00000 0.00000 -0.00002 -0.00002 2.08790 A57 2.09470 -0.00000 0.00000 -0.00001 -0.00001 2.09469 A58 2.09839 0.00000 -0.00000 0.00001 0.00001 2.09840 A59 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00001 -0.00001 2.08815 A62 2.10172 -0.00000 0.00000 0.00001 0.00001 2.10172 A63 2.10710 0.00000 -0.00000 0.00001 0.00001 2.10710 A64 2.07833 -0.00000 0.00000 -0.00001 -0.00001 2.07832 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00001 0.00001 2.10061 A67 2.13658 -0.00000 -0.00000 -0.00001 -0.00001 2.13657 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 -0.00000 0.00001 0.00001 2.09020 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 0.00001 0.00001 2.07433 A74 2.13702 0.00000 -0.00000 -0.00000 -0.00000 2.13701 A75 2.06503 -0.00000 0.00000 0.00001 0.00001 2.06504 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 -0.00000 -0.00001 -0.00001 2.12331 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 -0.00002 -0.00002 2.12430 A80 2.08146 0.00000 -0.00000 0.00002 0.00002 2.08148 A81 2.07659 0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 0.00002 0.00002 2.05563 A83 2.15071 -0.00000 -0.00000 -0.00001 -0.00001 2.15070 A84 3.14442 -0.00000 -0.00000 -0.00016 -0.00017 3.14426 A85 3.14250 0.00000 0.00000 0.00002 0.00002 3.14253 D1 -0.00065 0.00000 0.00000 0.00009 0.00009 -0.00056 D2 3.13545 0.00000 -0.00000 0.00018 0.00018 3.13564 D3 0.00628 -0.00000 -0.00000 -0.00013 -0.00013 0.00615 D4 -3.10944 -0.00000 0.00000 -0.00001 -0.00001 -3.10945 D5 1.14842 -0.00000 -0.00000 0.00012 0.00012 1.14854 D6 -0.95341 0.00000 -0.00000 0.00016 0.00016 -0.95324 D7 -3.03070 -0.00000 -0.00000 0.00011 0.00011 -3.03059 D8 0.00644 -0.00000 -0.00000 -0.00003 -0.00003 0.00641 D9 3.07641 0.00000 -0.00000 -0.00019 -0.00019 3.07622 D10 -0.00874 0.00000 0.00000 0.00002 0.00002 -0.00872 D11 -3.14110 0.00000 -0.00000 0.00006 0.00006 -3.14104 D12 -3.07211 -0.00000 0.00000 0.00019 0.00019 -3.07192 D13 0.07871 -0.00000 -0.00000 0.00024 0.00024 0.07895 D14 -1.41112 0.00000 0.00000 0.00010 0.00011 -1.41101 D15 2.73449 -0.00000 0.00000 0.00014 0.00014 2.73463 D16 0.68390 0.00000 0.00000 0.00013 0.00014 0.68404 D17 1.64417 0.00000 0.00000 -0.00009 -0.00009 1.64408 D18 -0.49340 0.00000 0.00000 -0.00006 -0.00006 -0.49346 D19 -2.54399 0.00000 0.00000 -0.00006 -0.00006 -2.54405 D20 -0.00235 0.00000 0.00000 0.00003 0.00003 -0.00231 D21 3.13088 0.00000 0.00000 -0.00003 -0.00003 3.13084 D22 -0.00265 -0.00000 0.00000 -0.00002 -0.00002 -0.00267 D23 -3.13572 -0.00000 0.00000 0.00004 0.00004 -3.13568 D24 0.00668 0.00000 -0.00000 0.00000 0.00000 0.00668 D25 3.13850 -0.00000 0.00000 -0.00005 -0.00005 3.13845 D26 -0.00521 -0.00000 -0.00000 -0.00002 -0.00002 -0.00523 D27 -3.14126 -0.00000 -0.00000 -0.00011 -0.00011 -3.14137 D28 0.01033 0.00000 0.00000 -0.00009 -0.00009 0.01024 D29 3.14081 0.00000 0.00000 -0.00007 -0.00007 3.14074 D30 1.20656 -0.00000 0.00000 0.00004 0.00004 1.20660 D31 -2.96044 -0.00000 0.00000 0.00004 0.00004 -2.96040 D32 -0.85144 -0.00000 0.00000 0.00005 0.00005 -0.85139 D33 -2.96093 0.00000 0.00000 0.00001 0.00001 -2.96092 D34 -0.84474 0.00000 0.00000 0.00001 0.00001 -0.84472 D35 1.26426 0.00000 0.00000 0.00002 0.00002 1.26428 D36 -0.87818 -0.00000 0.00000 -0.00005 -0.00005 -0.87823 D37 1.23801 0.00000 0.00000 -0.00005 -0.00005 1.23796 D38 -2.93618 -0.00000 0.00000 -0.00004 -0.00004 -2.93622 D39 -0.96035 -0.00000 0.00000 0.00002 0.00002 -0.96033 D40 1.16495 0.00000 0.00000 0.00005 0.00005 1.16500 D41 -3.05617 -0.00000 0.00000 0.00002 0.00002 -3.05616 D42 -3.07239 0.00000 -0.00000 0.00004 0.00004 -3.07235 D43 -0.94709 0.00000 0.00000 0.00008 0.00008 -0.94702 D44 1.11497 0.00000 0.00000 0.00004 0.00004 1.11501 D45 1.08632 -0.00000 0.00000 0.00006 0.00006 1.08637 D46 -3.07157 0.00000 0.00000 0.00009 0.00009 -3.07148 D47 -1.00951 -0.00000 0.00000 0.00006 0.00006 -1.00945 D48 0.06410 -0.00000 -0.00000 0.00002 0.00002 0.06412 D49 -3.07967 0.00000 -0.00000 0.00001 0.00001 -3.07966 D50 2.15691 0.00000 -0.00000 0.00001 0.00001 2.15691 D51 -0.98686 0.00000 -0.00000 -0.00000 -0.00000 -0.98687 D52 -2.02273 -0.00000 -0.00000 -0.00003 -0.00003 -2.02276 D53 1.11669 -0.00000 -0.00000 -0.00004 -0.00004 1.11665 D54 1.01118 -0.00000 0.00000 -0.00056 -0.00055 1.01062 D55 3.10838 -0.00000 0.00000 -0.00055 -0.00055 3.10782 D56 -1.07533 -0.00000 0.00000 -0.00056 -0.00056 -1.07589 D57 -1.11554 0.00000 0.00000 -0.00054 -0.00054 -1.11608 D58 0.98166 0.00000 0.00000 -0.00054 -0.00054 0.98112 D59 3.08113 0.00000 0.00000 -0.00055 -0.00055 3.08059 D60 3.08636 -0.00000 0.00000 -0.00057 -0.00057 3.08579 D61 -1.09963 -0.00000 0.00000 -0.00057 -0.00056 -1.10019 D62 0.99985 -0.00000 0.00000 -0.00057 -0.00057 0.99928 D63 2.30276 -0.00000 0.00000 -0.00054 -0.00054 2.30222 D64 -0.84486 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0.00004 0.00004 0.00544 D101 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D102 -0.01706 0.00000 0.00000 -0.00003 -0.00003 -0.01709 D103 -0.00496 0.00000 -0.00000 0.00001 0.00001 -0.00495 D104 3.12660 0.00000 0.00000 -0.00002 -0.00002 3.12658 D105 0.03258 -0.00000 -0.00000 -0.00007 -0.00008 0.03251 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 -0.00000 -0.00000 -0.00009 -0.00009 -3.11121 D108 0.00486 -0.00000 0.00000 -0.00001 -0.00001 0.00485 D109 -3.13947 -0.00000 -0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 -0.00000 -0.00000 -0.00001 -0.00001 -0.00048 D111 0.01227 0.00000 -0.00000 0.00003 0.00003 0.01230 D112 -3.13192 0.00000 -0.00000 0.00002 0.00002 -3.13190 D113 -3.13798 0.00000 0.00000 -0.00001 -0.00001 -3.13798 D114 -0.00493 -0.00000 0.00000 -0.00006 -0.00006 -0.00499 D115 0.00621 -0.00000 0.00000 0.00001 0.00001 0.00622 D116 3.13925 -0.00000 0.00000 -0.00004 -0.00004 3.13921 D117 -0.00627 0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00002 0.00002 3.12995 D119 -3.13917 0.00000 -0.00000 0.00005 0.00005 -3.13912 D120 -0.00296 0.00000 -0.00000 0.00007 0.00007 -0.00289 D121 3.11709 -0.00000 0.00000 0.00008 0.00008 3.11717 D122 0.00082 -0.00000 -0.00000 0.00001 0.00001 0.00082 D123 -0.01925 0.00000 0.00000 0.00006 0.00006 -0.01919 D124 -3.13552 0.00000 -0.00000 -0.00001 -0.00001 -3.13553 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002343 0.000006 NO RMS Displacement 0.000479 0.000004 NO Predicted change in Energy=-2.050131D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904717 8.065015 6.675924 2 9 0 -1.752231 11.003879 3.035616 3 9 0 2.296707 9.258906 -0.099847 4 8 0 1.182441 8.323292 4.443912 5 7 0 1.088532 11.261825 5.002188 6 7 0 2.345109 11.047521 5.440355 7 7 0 2.229567 12.966321 4.247566 8 7 0 -0.469177 7.321164 6.504806 9 7 0 3.560578 4.030978 12.059896 10 6 0 2.985378 12.096280 4.962952 11 6 0 1.042842 12.403547 4.290428 12 6 0 0.041035 10.303230 5.229347 13 6 0 0.060759 9.131466 4.219263 14 6 0 -1.251111 8.299293 4.378389 15 6 0 -1.236068 7.070772 3.468240 16 6 0 -1.416560 7.872635 5.805768 17 6 0 -2.172463 7.351786 8.051343 18 6 0 -0.872471 7.022745 7.786022 19 6 0 2.812816 4.541778 11.337149 20 6 0 0.073938 6.393675 8.712233 21 6 0 -0.174087 6.353600 10.087089 22 6 0 0.717736 5.746480 10.949484 23 6 0 1.888123 5.169600 10.448104 24 6 0 2.149827 5.212787 9.076780 25 6 0 1.249226 5.819563 8.221321 26 6 0 0.169198 9.642162 2.794980 27 6 0 1.207323 9.217072 1.973063 28 6 0 1.289572 9.684050 0.674145 29 6 0 0.369698 10.570264 0.144941 30 6 0 -0.666602 11.006848 0.957773 31 6 0 -0.744631 10.537753 2.253206 32 1 0 4.036784 12.242925 5.144138 33 1 0 0.133149 12.770156 3.844061 34 1 0 1.064458 7.915092 5.314903 35 1 0 -2.087710 8.945014 4.109486 36 1 0 -2.732170 7.193105 8.956508 37 1 0 -1.063519 6.817876 10.490312 38 1 0 0.522557 5.721412 12.011770 39 1 0 3.056130 4.768453 8.691499 40 1 0 1.443963 5.848906 7.159503 41 1 0 1.946009 8.533038 2.358827 42 1 0 0.472746 10.911435 -0.874174 43 1 0 -1.409169 11.706823 0.604203 44 1 0 -0.911260 10.826100 5.182905 45 1 0 0.173890 9.901164 6.231344 46 1 0 -0.369217 6.455188 3.698957 47 1 0 -2.138031 6.477441 3.609304 48 1 0 -1.178255 7.372594 2.423978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818402 0.000000 3 F 8.625038 5.410171 0.000000 4 O 4.664059 4.216769 4.771028 0.000000 5 N 5.382102 3.464661 5.612676 2.992568 0.000000 6 N 6.163007 4.751091 5.821969 3.125079 1.347926 7 N 7.502040 4.601600 5.713968 4.763690 2.185571 8 N 2.552342 5.219569 7.417978 2.824781 4.495901 9 N 9.330630 12.581133 13.296163 9.059951 10.402279 10 C 7.340204 5.230001 5.844391 4.213719 2.072651 11 C 6.332194 3.368391 5.543957 4.085526 1.346187 12 C 3.972361 2.918761 5.880389 2.416583 1.437969 13 C 3.995816 2.862496 4.865226 1.400637 2.491529 14 C 2.840417 3.060873 5.793313 2.434552 3.826179 15 C 3.749953 3.990353 5.477196 2.893083 5.032066 16 C 1.734588 4.194176 7.112411 2.968594 4.290436 17 C 1.713670 6.218673 9.489599 5.021231 5.934630 18 C 2.539423 6.260173 8.788119 4.133254 5.437377 19 C 8.174986 11.467949 12.382348 8.029613 9.394888 20 C 3.976470 7.537430 9.529061 4.813602 6.204250 21 C 4.692689 8.592957 10.877467 6.129054 7.179213 22 C 6.063091 9.816836 11.701196 7.012729 8.119535 23 C 6.751598 10.111180 11.320275 6.818656 8.210514 24 C 6.280743 9.233551 10.030112 5.663439 7.370177 25 C 4.968455 7.923219 9.064664 4.532321 6.325097 26 C 5.195968 2.367291 3.612922 2.342020 2.887949 27 C 6.352403 3.616719 2.342106 2.627653 3.656600 28 C 7.498980 4.070756 1.339452 4.009275 4.611046 29 C 7.723459 3.612008 2.343704 4.918393 4.958612 30 C 6.808876 2.344361 3.599314 4.772169 4.416197 31 C 5.508253 1.358196 4.052412 3.662873 3.382554 32 H 8.245347 6.284409 6.279460 4.899093 3.110450 33 H 6.275861 2.707023 5.706511 4.608192 2.128162 34 H 4.198715 4.761249 5.713475 0.969110 3.361398 35 H 2.833461 2.346203 6.086060 3.345485 4.031506 36 H 2.447664 7.109096 10.562893 6.079887 6.840240 37 H 4.415305 8.577263 11.375466 6.623411 7.382378 38 H 6.760912 10.660697 12.741771 8.029801 8.952695 39 H 7.103630 9.694838 9.900942 5.847186 7.723105 40 H 4.904692 7.334565 8.065572 3.683126 5.837811 41 H 6.510447 4.498896 2.587461 2.230383 3.894727 42 H 8.747191 4.499502 2.580168 5.956861 5.918918 43 H 7.236382 2.554132 4.496832 5.736557 5.077283 44 H 3.718409 2.312939 6.376097 3.345704 2.054673 45 H 3.612052 3.890835 6.708415 2.588777 2.049095 46 H 4.228787 4.800348 5.422075 2.540160 5.189143 47 H 3.537281 4.578930 6.415703 3.889636 5.936426 48 H 4.641031 3.726899 4.690760 3.249130 5.187640 6 7 8 9 10 6 N 0.000000 7 N 2.262275 0.000000 8 N 4.789468 6.651778 0.000000 9 N 9.722529 11.943384 7.610734 0.000000 10 C 1.318239 1.356465 6.092044 10.758558 0.000000 11 C 2.203868 1.314103 5.746328 11.696304 2.078496 12 C 2.430484 3.584078 3.283266 9.918908 3.457623 13 C 3.221892 4.405751 2.963398 9.986953 4.230437 14 C 4.649013 5.823520 2.467753 10.018803 5.718974 15 C 5.703384 6.882984 3.141902 10.298772 6.731308 16 C 4.935948 6.455066 1.300119 8.868165 6.158456 17 C 6.394073 8.085146 2.300847 7.743645 7.658440 18 C 5.661607 7.580858 1.375941 6.846064 6.970903 19 C 8.792930 11.026118 6.469003 1.158632 9.885882 20 C 6.125494 8.232840 2.455187 5.380135 7.419791 21 C 7.069043 9.143612 3.722366 4.820193 8.319698 22 C 7.816641 9.966315 4.862464 3.501102 9.016691 23 C 7.735395 9.967552 5.073035 2.586782 8.903356 24 C 6.877924 9.134821 4.233142 3.505121 8.062519 25 C 6.022149 8.235772 2.855545 4.824526 7.282058 26 C 3.702382 4.171949 4.422371 11.350133 4.318990 27 C 4.082550 4.502801 5.190551 11.583505 4.515613 28 C 5.068527 4.942290 6.532460 12.913172 5.204660 29 C 5.671987 5.102131 7.190845 13.961022 5.690672 30 C 5.400518 4.801049 6.662794 13.776391 5.528588 31 C 4.468140 4.326808 5.338391 12.531724 4.866693 32 H 2.092487 2.143169 6.810201 10.746653 1.076934 33 H 3.226204 2.143891 6.093757 12.474792 3.137075 34 H 3.386431 5.292599 2.029940 8.173853 4.614775 35 H 5.083467 5.901598 3.315734 10.920619 6.032836 36 H 7.280015 8.951144 3.338919 7.696021 8.525255 37 H 7.416921 9.360538 4.060887 5.622515 8.649094 38 H 8.652897 10.755717 5.819742 3.476989 9.817854 39 H 7.106489 9.361452 4.870909 3.484887 8.222173 40 H 5.549156 7.730081 2.501255 5.639040 6.799301 41 H 3.997213 4.827187 4.948828 10.816012 4.534143 42 H 6.587680 5.791476 8.259940 14.972160 6.464458 43 H 6.157730 5.301022 7.411795 14.657758 6.201807 44 H 3.274026 3.914103 3.771927 10.651949 4.104330 45 H 2.579532 4.190032 2.672961 8.938723 3.785739 46 H 5.611555 7.032034 2.938145 9.551198 6.683780 47 H 6.658597 7.847856 3.446864 10.481977 7.723538 48 H 5.917576 6.799155 4.142293 11.246059 6.789363 11 12 13 14 15 11 C 0.000000 12 C 2.509286 0.000000 13 C 3.417026 1.547155 0.000000 14 C 4.702644 2.531705 1.561677 0.000000 15 C 5.857296 3.896315 2.547990 1.529007 0.000000 16 C 5.373461 2.892169 2.506816 1.498940 2.477821 17 C 7.071277 4.644810 4.779056 3.903492 4.686217 18 C 6.696315 4.258247 4.247280 3.658538 4.333330 19 C 10.704975 8.842078 8.905243 8.891499 9.203749 20 C 7.523941 5.236048 5.261411 4.916231 5.447388 21 C 8.466643 6.264465 6.496389 6.126578 6.741758 22 C 9.421531 7.344513 7.562117 7.319323 7.844750 23 C 9.537371 7.549922 7.604873 7.516063 7.879944 24 C 8.708709 6.720295 6.581468 6.570219 6.809707 25 C 7.670942 5.524030 5.328941 5.212376 5.507629 26 C 3.259581 2.525783 1.516955 2.515504 3.006676 27 C 3.943458 3.625376 2.523362 3.559749 3.579430 28 C 4.531450 4.763622 3.792518 4.700431 4.584217 29 C 4.582479 5.102010 4.331938 5.070150 5.086182 30 C 3.997444 4.386589 3.831896 4.401491 4.703130 31 C 3.290368 3.087019 2.547877 3.127879 3.706451 32 H 3.117420 4.442487 5.132772 6.640816 7.573821 33 H 1.077584 2.830764 3.658699 4.710658 5.873583 34 H 4.603938 2.599600 1.920262 2.527158 3.068462 35 H 4.668463 2.762317 2.159336 1.090487 2.156217 36 H 7.948064 5.590642 5.830881 4.937242 5.689848 37 H 8.606686 6.406676 6.778108 6.291692 7.028743 38 H 10.224517 8.199158 8.518502 8.249840 8.826405 39 H 9.039768 7.191041 6.928855 7.044294 7.141853 40 H 7.166297 5.053189 4.618817 4.582839 4.722388 41 H 4.419007 3.873291 2.715420 3.788778 3.673504 42 H 5.405971 6.148922 5.411204 6.114277 6.043782 43 H 4.481745 5.046297 4.675661 5.087310 5.452123 44 H 2.665215 1.087388 2.178350 2.673480 4.141022 45 H 3.283923 1.087799 2.157244 2.833736 4.199267 46 H 6.142208 4.161470 2.760084 2.154087 1.087936 47 H 6.760223 4.691431 3.500082 2.167317 1.088796 48 H 5.807529 4.236200 2.802113 2.164209 1.088541 16 17 18 19 20 16 C 0.000000 17 C 2.425959 0.000000 18 C 2.222555 1.366983 0.000000 19 C 7.718705 6.598915 5.687446 0.000000 20 C 3.585588 2.530034 1.466044 4.221512 0.000000 21 C 4.709662 3.022275 2.496078 3.710382 1.397624 22 C 5.961003 4.396530 3.763655 2.447642 2.416326 23 C 6.307028 5.195648 4.259308 1.428152 2.793363 24 C 5.522086 4.930419 3.751838 2.449301 2.415928 25 C 4.142030 3.752940 2.477646 3.712941 1.397104 26 C 3.835453 6.193428 5.732096 10.294235 6.750972 27 C 4.835484 7.200537 6.552184 10.588772 7.394089 28 C 6.077659 8.476331 7.895300 11.935782 8.770130 29 C 6.520191 8.906873 8.515515 12.945153 9.535715 30 C 5.821408 8.120704 7.908252 12.713572 9.053254 31 C 4.491664 6.768123 6.556194 11.450989 7.717672 32 H 7.019698 8.421985 7.637449 9.957869 7.915123 33 H 5.498691 7.237112 7.041524 11.446972 8.022600 34 H 2.529467 4.275871 3.264108 7.120635 3.851971 35 H 2.116084 4.252504 4.323059 9.779711 5.689229 36 H 3.481343 1.076000 2.203983 6.591195 2.927968 37 H 4.814780 2.731920 2.718760 4.574246 2.152980 38 H 6.848532 5.060260 4.636433 2.663069 3.397079 39 H 6.161846 5.866993 4.619051 2.666467 3.396358 40 H 3.756417 4.016536 2.671383 4.586400 2.141194 41 H 4.860494 7.124739 6.299147 9.863659 6.960408 42 H 7.577956 9.966598 9.588040 13.970142 10.605112 43 H 6.461991 8.660765 8.591109 13.577892 9.806594 44 H 3.060432 4.678613 4.609038 9.551762 5.750926 45 H 2.612581 3.913707 3.434705 7.858511 4.297357 46 H 2.746769 4.795712 4.156860 8.492847 5.033200 47 H 2.700285 4.527403 4.398178 9.379620 5.562347 48 H 3.426855 5.714553 5.382138 10.167929 6.486017 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405181 1.397848 0.000000 24 C 2.778985 2.417175 1.396740 0.000000 25 C 2.406679 2.780413 2.406077 1.382415 0.000000 26 C 8.006706 9.053903 9.029331 7.937460 6.724871 27 C 8.714654 9.636433 9.416573 8.208862 7.112352 28 C 10.091467 11.018804 10.782801 9.557014 8.479136 29 C 10.813060 11.837575 11.731494 10.566418 9.411198 30 C 10.258640 11.376385 11.430943 10.364444 9.128934 31 C 8.899572 10.035938 10.144201 9.126572 7.864806 32 H 8.766319 9.323192 9.098391 8.273398 7.648471 33 H 8.957788 10.008036 10.220654 9.410747 8.289558 34 H 5.171654 6.047445 5.879276 4.757330 3.587846 35 H 6.790369 8.055229 8.380875 7.520655 6.149046 36 H 2.920064 4.238694 5.259899 5.269727 4.275351 37 H 1.081310 2.128755 3.380945 3.860049 3.390242 38 H 2.142282 1.080359 2.148097 3.394241 3.860724 39 H 3.859361 3.394573 2.147282 1.080398 2.142616 40 H 3.382833 3.860291 3.387274 2.139823 1.079926 41 H 8.304865 9.114436 8.760848 7.496432 6.497483 42 H 11.888715 12.904869 12.773642 11.589162 10.452660 43 H 10.959359 12.127417 12.268243 11.252711 9.987360 44 H 6.678151 7.855545 8.219176 7.486107 6.242201 45 H 5.251006 6.310151 6.565619 5.829384 4.666457 46 H 6.391919 7.365723 7.231825 6.067135 4.845116 47 H 6.770090 7.909990 8.042981 7.062462 5.759949 48 H 7.795510 8.883877 8.868057 7.746010 6.474083 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398944 1.382758 0.000000 29 C 2.815010 2.423794 1.382607 0.000000 30 C 2.436444 2.783111 2.378415 1.387523 0.000000 31 C 1.389491 2.373352 2.712973 2.384862 1.379958 32 H 5.219266 5.217025 5.837452 6.421627 6.416804 33 H 3.299427 4.156789 4.572716 4.310333 3.475560 34 H 3.183438 3.589354 4.971572 5.853302 5.616058 35 H 2.703253 3.936441 4.873785 4.939425 4.025420 36 H 7.237420 8.269496 9.538173 9.933303 9.098954 37 H 8.289410 9.135448 10.493290 11.097803 10.419901 38 H 10.022293 10.651957 12.034640 12.820155 12.310190 39 H 8.176573 8.267145 9.568792 10.673406 10.610694 40 H 5.921392 6.188676 7.536049 8.523460 8.337884 41 H 2.139495 1.078134 2.143337 3.396519 3.861143 42 H 3.894340 3.393704 2.137983 1.079635 2.159455 43 H 3.399054 3.862469 3.373382 2.160336 1.079992 44 H 2.875984 4.168987 5.145567 5.204555 4.236067 45 H 3.446114 4.434966 5.672243 6.126201 5.453395 46 H 3.356169 3.618314 4.725105 5.487338 5.321667 47 H 4.000236 4.623230 5.535879 5.919604 5.450802 48 H 2.665372 3.049001 3.807219 4.220814 3.952133 31 32 33 34 35 31 C 0.000000 32 H 5.841834 0.000000 33 H 2.878358 4.148077 0.000000 34 H 4.418727 5.253002 5.157748 0.000000 35 H 2.790423 7.032507 4.431070 3.528446 0.000000 36 H 7.750564 9.265721 8.090158 5.310078 5.194048 37 H 9.043732 9.166561 9.001905 5.702370 6.803574 38 H 10.955933 10.101698 10.795735 7.067808 8.924751 39 H 9.443634 8.331458 9.801465 5.026877 8.055904 40 H 7.130707 7.188039 7.785505 2.795657 5.600107 41 H 3.357019 5.088473 4.842060 3.146009 4.416494 42 H 3.376706 7.120064 5.082510 6.901657 5.937981 43 H 2.127803 7.110331 3.742473 6.533510 4.513869 44 H 2.948567 5.147042 2.581211 3.520632 2.464700 45 H 4.132131 4.646268 3.732545 2.361665 3.245203 46 H 4.347237 7.416151 6.336580 2.607302 3.053029 47 H 4.501855 8.586318 6.694149 3.902799 2.518259 48 H 3.199285 7.636493 5.733245 3.698853 2.478013 36 37 38 39 40 36 H 0.000000 37 H 2.297335 0.000000 38 H 4.700399 2.456157 0.000000 39 H 6.281209 4.940383 4.283845 0.000000 40 H 4.740905 4.280264 4.940621 2.472544 0.000000 41 H 8.198180 8.838557 10.154347 7.450315 5.522962 42 H 10.988165 12.176571 13.891953 11.658139 9.545283 43 H 9.585665 11.034329 13.026484 11.553537 9.242700 44 H 5.545669 6.652639 8.645638 8.046459 5.850340 45 H 4.817187 5.401542 7.141794 6.380000 4.346880 46 H 5.811189 6.836381 8.392648 6.285185 3.953553 47 H 5.427501 6.972714 8.846001 7.465163 5.082288 48 H 6.717203 8.086199 9.876483 7.999586 5.623420 41 42 43 44 45 41 H 0.000000 42 H 4.275462 0.000000 43 H 4.940529 2.521873 0.000000 44 H 4.625746 6.213772 4.689147 0.000000 45 H 4.473093 7.183199 6.118103 1.769825 0.000000 46 H 3.387282 6.440541 6.183742 4.647664 4.310766 47 H 4.740100 6.824810 6.075220 4.784560 4.893052 48 H 3.333452 5.111459 4.706426 4.428280 4.766340 46 47 48 46 H 0.000000 47 H 1.771225 0.000000 48 H 1.766847 1.768464 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395236 0.0704298 0.0655762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3061470493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2663443025 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000268 0.000193 -0.000187 Rot= 1.000000 -0.000006 -0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872178 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007018 0.000004801 0.000002847 2 9 0.000008840 0.000001081 -0.000006058 3 9 0.000008299 0.000000219 -0.000003683 4 8 -0.000004120 0.000003378 -0.000003355 5 7 0.000009476 -0.000007224 0.000003224 6 7 -0.000016138 -0.000003725 -0.000009217 7 7 0.000011628 0.000005490 0.000002960 8 7 0.000005685 -0.000005047 0.000004700 9 7 -0.000003615 -0.000006352 0.000004551 10 6 -0.000003973 0.000010693 0.000004349 11 6 -0.000004845 -0.000004749 0.000002980 12 6 -0.000015523 -0.000000874 -0.000001894 13 6 0.000008222 0.000018262 -0.000004220 14 6 -0.000003217 -0.000010334 -0.000000606 15 6 0.000001228 0.000010882 0.000002138 16 6 0.000002370 -0.000010347 0.000000339 17 6 -0.000003297 -0.000013145 -0.000003636 18 6 -0.000000588 0.000009960 -0.000006212 19 6 -0.000000773 0.000017192 -0.000012573 20 6 -0.000000120 0.000003430 0.000004160 21 6 -0.000001425 0.000002568 -0.000007104 22 6 0.000004708 -0.000005648 -0.000000496 23 6 -0.000007153 -0.000004532 0.000009970 24 6 0.000002529 -0.000001722 0.000002847 25 6 -0.000006698 -0.000001295 -0.000003109 26 6 -0.000009968 0.000002140 0.000001700 27 6 0.000001101 0.000001126 0.000009413 28 6 -0.000001418 0.000001296 0.000001171 29 6 -0.000001363 0.000009017 -0.000000042 30 6 0.000001230 -0.000000523 -0.000000273 31 6 -0.000000480 -0.000008213 0.000001002 32 1 -0.000006059 0.000000931 0.000000336 33 1 0.000001586 -0.000001418 -0.000000715 34 1 0.000004650 -0.000008157 0.000009362 35 1 -0.000005171 0.000000849 -0.000001010 36 1 -0.000001906 -0.000002448 -0.000004197 37 1 -0.000000109 -0.000003017 -0.000001756 38 1 -0.000003107 -0.000000203 -0.000004099 39 1 -0.000001972 0.000001824 0.000000528 40 1 0.000001651 0.000002158 0.000001145 41 1 0.000002156 -0.000000724 0.000001055 42 1 0.000000958 -0.000001111 0.000000820 43 1 0.000001592 -0.000001163 0.000002036 44 1 0.000006298 -0.000005444 0.000002027 45 1 0.000003240 0.000004036 0.000000382 46 1 0.000001841 -0.000002860 0.000000664 47 1 0.000002162 0.000000208 -0.000003143 48 1 0.000004569 -0.000001266 0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018262 RMS 0.000005534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015880 RMS 0.000003696 Search for a local minimum. Step number 39 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= 1.58D-08 DEPred=-2.05D-10 R=-7.72D+01 Trust test=-7.72D+01 RLast= 2.16D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00000 0.00015 0.00230 0.00258 0.00443 Eigenvalues --- 0.00704 0.00778 0.01015 0.01145 0.01569 Eigenvalues --- 0.01694 0.01814 0.01894 0.02013 0.02026 Eigenvalues --- 0.02121 0.02156 0.02158 0.02184 0.02192 Eigenvalues --- 0.02201 0.02217 0.02228 0.02257 0.02268 Eigenvalues --- 0.02285 0.02319 0.02348 0.02393 0.02483 Eigenvalues --- 0.02516 0.02693 0.03361 0.04525 0.04628 Eigenvalues --- 0.04828 0.04915 0.05160 0.05420 0.05564 Eigenvalues --- 0.05675 0.05734 0.05937 0.06789 0.07238 Eigenvalues --- 0.07879 0.08308 0.08925 0.09428 0.12775 Eigenvalues --- 0.13987 0.15464 0.15728 0.15941 0.15982 Eigenvalues --- 0.15994 0.16003 0.16017 0.16019 0.16026 Eigenvalues --- 0.16037 0.16086 0.16216 0.16650 0.17233 Eigenvalues --- 0.18996 0.19715 0.22034 0.22163 0.22376 Eigenvalues --- 0.22642 0.22986 0.23222 0.23406 0.23849 Eigenvalues --- 0.24231 0.24345 0.24831 0.24876 0.24985 Eigenvalues --- 0.25055 0.25626 0.26013 0.26385 0.27180 Eigenvalues --- 0.27871 0.28948 0.29682 0.30224 0.31408 Eigenvalues --- 0.33585 0.34704 0.35790 0.36900 0.38158 Eigenvalues --- 0.39137 0.40303 0.41362 0.42670 0.42949 Eigenvalues --- 0.44018 0.44277 0.44855 0.46019 0.46180 Eigenvalues --- 0.46981 0.47156 0.47440 0.47513 0.48290 Eigenvalues --- 0.48427 0.48643 0.49377 0.49608 0.50030 Eigenvalues --- 0.50458 0.50860 0.52327 0.52663 0.53001 Eigenvalues --- 0.54573 0.55163 0.57197 0.58097 0.59687 Eigenvalues --- 0.61999 0.62478 0.63769 0.64190 0.64981 Eigenvalues --- 0.65577 0.67078 0.67970 0.68977 0.73177 Eigenvalues --- 0.79184 0.90282 1.39146 Eigenvalue 1 is 1.43D-08 Eigenvector: D63 D19 D16 D67 D18 1 0.24989 0.23881 0.23716 0.23622 0.22866 D15 D65 D62 D60 D56 1 0.22701 0.21897 -0.20869 -0.20660 -0.20612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.16057292D-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=T Rises=F RFO-DIIS coefs: 0.04289 0.45545 0.50165 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046964 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 3.27790 -0.00000 -0.00001 0.00000 -0.00001 3.27788 R2 3.23837 -0.00001 -0.00002 0.00000 -0.00002 3.23835 R3 2.56662 -0.00001 -0.00002 -0.00000 -0.00002 2.56660 R4 2.53120 0.00001 0.00002 -0.00000 0.00002 2.53121 R5 2.64682 0.00000 0.00001 -0.00000 0.00001 2.64683 R6 1.83135 0.00001 0.00002 0.00000 0.00002 1.83137 R7 2.54721 -0.00002 -0.00004 -0.00000 -0.00004 2.54717 R8 2.54392 0.00000 -0.00000 0.00000 -0.00000 2.54392 R9 2.71737 -0.00000 0.00001 -0.00000 0.00001 2.71738 R10 2.49111 0.00000 0.00001 -0.00000 0.00001 2.49112 R11 2.56335 -0.00001 -0.00002 -0.00000 -0.00002 2.56333 R12 2.48330 0.00001 0.00002 0.00000 0.00002 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 0.00000 2.45687 R14 2.60015 -0.00001 -0.00002 -0.00000 -0.00002 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03511 -0.00000 -0.00001 0.00000 -0.00001 2.03510 R17 2.03634 -0.00000 -0.00001 0.00000 -0.00001 2.03633 R18 2.92370 -0.00001 -0.00004 0.00000 -0.00004 2.92366 R19 2.05487 -0.00001 -0.00003 0.00000 -0.00003 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 -0.00000 2.05564 R21 2.95114 0.00000 0.00001 -0.00000 0.00001 2.95115 R22 2.86663 -0.00001 -0.00001 0.00000 -0.00001 2.86662 R23 2.88940 -0.00001 -0.00003 -0.00000 -0.00003 2.88938 R24 2.83259 -0.00001 -0.00001 -0.00000 -0.00001 2.83258 R25 2.06072 0.00001 0.00002 0.00000 0.00002 2.06074 R26 2.05590 0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00001 0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00001 -0.00000 -0.00001 2.58322 R30 2.03334 -0.00000 -0.00001 0.00000 -0.00000 2.03334 R31 2.77042 -0.00001 -0.00002 -0.00000 -0.00002 2.77040 R32 2.69882 -0.00001 -0.00003 -0.00000 -0.00003 2.69879 R33 2.64113 -0.00001 -0.00002 -0.00000 -0.00002 2.64111 R34 2.64014 -0.00001 -0.00001 -0.00000 -0.00001 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04338 -0.00000 -0.00001 0.00000 -0.00001 2.04337 R37 2.64155 -0.00001 -0.00002 -0.00000 -0.00002 2.64153 R38 2.04158 -0.00000 -0.00001 0.00000 -0.00001 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 0.00000 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04166 -0.00000 -0.00001 0.00000 -0.00001 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62576 -0.00001 -0.00002 0.00000 -0.00002 2.62574 R45 2.61303 0.00001 0.00001 0.00000 0.00001 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61275 0.00000 0.00001 0.00000 0.00001 2.61276 R48 2.62204 -0.00000 -0.00001 -0.00000 -0.00001 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04089 -0.00000 -0.00001 0.00000 -0.00001 2.04088 A1 1.56067 -0.00000 0.00000 -0.00000 0.00000 1.56068 A2 1.86471 0.00001 0.00004 0.00000 0.00004 1.86475 A3 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11970 -0.00000 -0.00003 0.00000 -0.00002 2.11967 A5 2.24488 0.00001 0.00004 -0.00000 0.00003 2.24491 A6 1.78091 0.00000 0.00001 -0.00000 0.00001 1.78092 A7 1.78370 -0.00001 -0.00001 -0.00000 -0.00001 1.78368 A8 1.95959 -0.00001 -0.00002 -0.00000 -0.00002 1.95956 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13673 -0.00000 0.00001 0.00000 0.00001 2.13674 A14 2.21825 -0.00000 -0.00001 -0.00000 -0.00001 2.21824 A15 1.97410 -0.00001 -0.00005 -0.00000 -0.00006 1.97405 A16 1.88668 0.00000 0.00003 -0.00000 0.00002 1.88671 A17 1.87857 -0.00000 -0.00006 0.00001 -0.00005 1.87852 A18 1.92566 0.00000 0.00004 -0.00000 0.00004 1.92569 A19 1.89640 0.00001 0.00003 0.00000 0.00004 1.89644 A20 1.90078 -0.00000 0.00001 0.00000 0.00001 1.90079 A21 1.92037 -0.00000 0.00001 0.00000 0.00001 1.92039 A22 1.92722 -0.00000 -0.00003 -0.00001 -0.00004 1.92718 A23 1.86251 0.00000 -0.00000 -0.00000 -0.00000 1.86251 A24 1.90323 0.00001 0.00004 0.00000 0.00005 1.90328 A25 1.93790 -0.00000 0.00001 0.00000 0.00001 1.93791 A26 1.91252 -0.00000 -0.00003 -0.00000 -0.00003 1.91249 A27 1.93824 -0.00001 -0.00002 -0.00001 -0.00003 1.93821 A28 1.91923 0.00000 0.00004 -0.00001 0.00003 1.91927 A29 1.87948 0.00000 0.00002 0.00001 0.00002 1.87950 A30 1.91688 0.00000 -0.00003 0.00000 -0.00003 1.91685 A31 1.91403 0.00000 -0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 0.00000 0.00000 1.89514 A33 1.91371 0.00000 0.00002 -0.00000 0.00001 1.91372 A34 1.93112 0.00000 0.00000 -0.00000 0.00000 1.93112 A35 1.92707 0.00000 0.00001 -0.00000 0.00001 1.92708 A36 1.90101 -0.00000 -0.00001 0.00000 -0.00001 1.90100 A37 1.89443 -0.00000 -0.00002 0.00000 -0.00002 1.89441 A38 1.89587 -0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98503 0.00000 0.00001 0.00000 0.00001 1.98504 A40 2.14222 -0.00001 -0.00005 0.00000 -0.00005 2.14217 A41 2.15593 0.00000 0.00004 -0.00001 0.00004 2.15596 A42 1.92918 -0.00000 -0.00001 -0.00000 -0.00001 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24268 0.00000 0.00002 0.00000 0.00002 2.24270 A45 1.99025 0.00001 0.00002 0.00000 0.00003 1.99028 A46 2.08533 -0.00001 -0.00001 -0.00000 -0.00001 2.08533 A47 2.20754 -0.00000 -0.00002 0.00000 -0.00002 2.20752 A48 2.11674 -0.00000 -0.00001 0.00000 -0.00001 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 0.00000 2.09139 A50 2.07505 0.00000 0.00001 0.00000 0.00001 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 0.00000 -0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 -0.00000 -0.00000 -0.00000 2.09217 A55 2.10307 -0.00000 -0.00001 0.00000 -0.00001 2.10305 A56 2.08790 0.00000 0.00002 -0.00000 0.00002 2.08792 A57 2.09469 0.00000 0.00001 -0.00000 0.00001 2.09470 A58 2.09840 -0.00000 -0.00001 -0.00000 -0.00001 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00001 2.09010 A60 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A61 2.08815 0.00000 0.00001 -0.00000 0.00001 2.08816 A62 2.10172 -0.00000 -0.00001 0.00000 -0.00001 2.10172 A63 2.10710 -0.00000 -0.00001 -0.00000 -0.00001 2.10709 A64 2.07832 0.00000 0.00001 -0.00000 0.00001 2.07833 A65 2.09773 0.00000 -0.00000 0.00000 -0.00000 2.09773 A66 2.10061 -0.00000 -0.00001 -0.00000 -0.00001 2.10060 A67 2.13657 0.00000 0.00001 0.00000 0.00001 2.13658 A68 2.04600 -0.00000 -0.00000 -0.00000 -0.00000 2.04600 A69 2.09020 -0.00000 -0.00001 0.00000 -0.00001 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 -0.00000 -0.00001 -0.00000 -0.00001 2.07433 A74 2.13701 -0.00000 0.00000 -0.00000 0.00000 2.13702 A75 2.06504 -0.00000 -0.00001 -0.00000 -0.00001 2.06503 A76 2.09480 0.00000 -0.00000 -0.00000 -0.00000 2.09480 A77 2.12331 0.00000 0.00001 0.00000 0.00001 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12430 0.00000 0.00002 -0.00000 0.00002 2.12432 A80 2.08148 -0.00000 -0.00002 0.00000 -0.00002 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05563 -0.00000 -0.00002 -0.00000 -0.00002 2.05562 A83 2.15070 0.00000 0.00001 0.00000 0.00001 2.15071 A84 3.14426 0.00002 0.00016 0.00002 0.00017 3.14443 A85 3.14253 -0.00000 -0.00002 -0.00000 -0.00002 3.14250 D1 -0.00056 -0.00000 -0.00008 0.00001 -0.00008 -0.00064 D2 3.13564 -0.00000 -0.00017 -0.00001 -0.00018 3.13545 D3 0.00615 0.00001 0.00013 0.00001 0.00014 0.00628 D4 -3.10945 0.00000 0.00002 0.00000 0.00002 -3.10944 D5 1.14854 0.00000 -0.00012 0.00001 -0.00011 1.14842 D6 -0.95324 -0.00000 -0.00016 0.00001 -0.00015 -0.95340 D7 -3.03059 0.00000 -0.00011 0.00001 -0.00010 -3.03069 D8 0.00641 0.00000 0.00003 -0.00000 0.00002 0.00644 D9 3.07622 0.00000 0.00019 -0.00001 0.00018 3.07640 D10 -0.00872 -0.00000 -0.00001 0.00001 -0.00001 -0.00873 D11 -3.14104 -0.00000 -0.00006 0.00000 -0.00006 -3.14110 D12 -3.07192 -0.00000 -0.00018 0.00001 -0.00017 -3.07209 D13 0.07895 -0.00000 -0.00023 0.00001 -0.00023 0.07873 D14 -1.41101 0.00000 -0.00009 0.00004 -0.00006 -1.41107 D15 2.73463 -0.00000 -0.00013 0.00004 -0.00008 2.73454 D16 0.68404 0.00000 -0.00012 0.00004 -0.00008 0.68396 D17 1.64408 0.00000 0.00010 0.00003 0.00013 1.64421 D18 -0.49346 -0.00000 0.00006 0.00004 0.00010 -0.49336 D19 -2.54405 0.00000 0.00007 0.00004 0.00011 -2.54395 D20 -0.00231 -0.00000 -0.00003 -0.00000 -0.00003 -0.00235 D21 3.13084 0.00000 0.00003 0.00000 0.00003 3.13088 D22 -0.00267 0.00000 0.00002 0.00001 0.00003 -0.00264 D23 -3.13568 -0.00000 -0.00004 -0.00000 -0.00004 -3.13572 D24 0.00668 0.00000 -0.00000 -0.00001 -0.00001 0.00667 D25 3.13845 0.00000 0.00005 -0.00000 0.00005 3.13850 D26 -0.00523 0.00000 0.00002 -0.00002 -0.00000 -0.00523 D27 -3.14137 0.00000 0.00011 -0.00000 0.00010 -3.14127 D28 0.01024 0.00000 0.00009 0.00002 0.00011 0.01035 D29 3.14074 0.00000 0.00006 0.00002 0.00008 3.14082 D30 1.20660 -0.00000 -0.00003 0.00003 -0.00001 1.20659 D31 -2.96040 -0.00000 -0.00004 0.00002 -0.00001 -2.96041 D32 -0.85139 -0.00000 -0.00004 0.00003 -0.00002 -0.85141 D33 -2.96092 0.00000 -0.00001 0.00002 0.00001 -2.96090 D34 -0.84472 -0.00000 -0.00001 0.00002 0.00001 -0.84472 D35 1.26428 -0.00000 -0.00002 0.00002 0.00000 1.26428 D36 -0.87823 0.00000 0.00005 0.00002 0.00007 -0.87816 D37 1.23796 0.00000 0.00005 0.00002 0.00006 1.23802 D38 -2.93622 0.00000 0.00004 0.00002 0.00006 -2.93616 D39 -0.96033 0.00000 -0.00002 0.00000 -0.00001 -0.96034 D40 1.16500 -0.00000 -0.00005 -0.00000 -0.00005 1.16495 D41 -3.05616 0.00000 -0.00002 0.00000 -0.00001 -3.05617 D42 -3.07235 -0.00000 -0.00004 0.00000 -0.00004 -3.07238 D43 -0.94702 -0.00000 -0.00007 0.00000 -0.00007 -0.94709 D44 1.11501 0.00000 -0.00004 0.00000 -0.00004 1.11498 D45 1.08637 -0.00000 -0.00005 -0.00000 -0.00006 1.08632 D46 -3.07148 -0.00000 -0.00009 -0.00001 -0.00009 -3.07157 D47 -1.00945 -0.00000 -0.00005 -0.00000 -0.00006 -1.00950 D48 0.06412 -0.00000 -0.00003 0.00001 -0.00002 0.06411 D49 -3.07966 -0.00000 -0.00001 0.00001 -0.00001 -3.07966 D50 2.15691 -0.00000 -0.00001 0.00001 0.00000 2.15692 D51 -0.98687 -0.00000 0.00000 0.00001 0.00001 -0.98685 D52 -2.02276 0.00000 0.00003 0.00002 0.00004 -2.02271 D53 1.11665 0.00000 0.00004 0.00002 0.00006 1.11670 D54 1.01062 0.00000 0.00054 -0.00001 0.00053 1.01115 D55 3.10782 0.00000 0.00054 -0.00001 0.00052 3.10835 D56 -1.07589 0.00000 0.00055 -0.00002 0.00053 -1.07536 D57 -1.11608 0.00000 0.00053 -0.00001 0.00052 -1.11556 D58 0.98112 0.00000 0.00053 -0.00001 0.00052 0.98164 D59 3.08059 0.00000 0.00053 -0.00001 0.00053 3.08111 D60 3.08579 0.00000 0.00055 -0.00001 0.00054 3.08633 D61 -1.10019 0.00000 0.00055 -0.00001 0.00054 -1.09965 D62 0.99928 0.00000 0.00056 -0.00001 0.00054 0.99982 D63 2.30222 0.00000 0.00052 0.00002 0.00053 2.30275 D64 -0.84530 0.00001 0.00042 -0.00000 0.00042 -0.84488 D65 -1.84296 -0.00000 0.00049 0.00001 0.00050 -1.84246 D66 1.29271 -0.00000 0.00040 -0.00001 0.00039 1.29309 D67 0.24989 -0.00000 0.00047 0.00001 0.00048 0.25038 D68 -2.89763 0.00000 0.00037 -0.00001 0.00037 -2.89726 D69 -0.01046 -0.00001 -0.00015 -0.00002 -0.00017 -0.01063 D70 -3.14005 -0.00001 -0.00012 -0.00001 -0.00014 -3.14018 D71 3.10265 -0.00000 -0.00003 -0.00001 -0.00004 3.10261 D72 -0.02694 0.00000 -0.00000 -0.00000 -0.00001 -0.02694 D73 2.88013 0.00000 -0.00004 0.00002 -0.00002 2.88011 D74 -0.26206 0.00000 -0.00005 0.00002 -0.00003 -0.26209 D75 -0.27406 -0.00000 -0.00007 0.00001 -0.00005 -0.27411 D76 2.86694 -0.00000 -0.00008 0.00002 -0.00006 2.86688 D77 3.13006 -0.00000 -0.00001 0.00000 -0.00000 3.13006 D78 -0.03217 0.00000 0.00001 0.00000 0.00001 -0.03216 D79 -0.01095 0.00000 0.00001 -0.00000 0.00001 -0.01094 D80 3.11001 0.00000 0.00002 -0.00000 0.00002 3.11003 D81 -3.13319 -0.00000 -0.00001 -0.00001 -0.00002 -3.13321 D82 0.00069 0.00000 0.00004 0.00000 0.00005 0.00073 D83 0.00782 -0.00000 -0.00003 -0.00000 -0.00003 0.00780 D84 -3.14148 0.00000 0.00003 0.00001 0.00004 -3.14145 D85 0.00614 0.00000 0.00002 0.00000 0.00002 0.00616 D86 3.13793 0.00000 0.00001 -0.00000 0.00000 3.13793 D87 -3.11500 0.00000 0.00000 0.00001 0.00001 -3.11499 D88 0.01679 -0.00000 -0.00001 0.00000 -0.00001 0.01678 D89 3.14090 -0.00000 -0.00003 -0.00000 -0.00004 3.14086 D90 0.00190 -0.00000 -0.00002 -0.00000 -0.00002 0.00188 D91 0.00903 -0.00000 -0.00002 0.00000 -0.00002 0.00901 D92 -3.12997 -0.00000 -0.00001 0.00000 -0.00001 -3.12998 D93 3.13922 0.00000 0.00001 0.00000 0.00001 3.13923 D94 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00003 D95 -0.00497 0.00000 0.00000 -0.00000 0.00000 -0.00497 D96 3.13901 -0.00000 -0.00000 -0.00000 -0.00001 3.13901 D97 0.00005 0.00000 0.00002 0.00000 0.00003 0.00007 D98 -3.13374 -0.00000 -0.00004 -0.00000 -0.00004 -3.13378 D99 3.13923 0.00000 0.00002 0.00001 0.00003 3.13926 D100 0.00544 -0.00000 -0.00003 -0.00000 -0.00004 0.00540 D101 3.13457 0.00000 -0.00000 0.00000 0.00000 3.13457 D102 -0.01709 0.00000 0.00003 -0.00000 0.00003 -0.01706 D103 -0.00495 -0.00000 -0.00001 0.00000 -0.00001 -0.00496 D104 3.12658 0.00000 0.00002 -0.00000 0.00002 3.12660 D105 0.03251 0.00000 0.00007 0.00000 0.00007 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00001 -0.00001 -3.13463 D107 -3.11121 0.00000 0.00008 0.00000 0.00008 -3.11112 D108 0.00485 -0.00000 0.00001 -0.00001 0.00001 0.00485 D109 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D110 -0.00048 0.00000 0.00001 0.00000 0.00001 -0.00046 D111 0.01230 -0.00000 -0.00003 0.00001 -0.00003 0.01227 D112 -3.13190 -0.00000 -0.00002 0.00001 -0.00001 -3.13191 D113 -3.13798 0.00000 0.00001 -0.00000 0.00000 -3.13798 D114 -0.00499 0.00000 0.00006 -0.00001 0.00005 -0.00494 D115 0.00622 -0.00000 -0.00001 -0.00000 -0.00001 0.00621 D116 3.13921 0.00000 0.00004 -0.00001 0.00004 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 0.00000 -0.00627 D118 3.12995 -0.00000 -0.00001 -0.00000 -0.00002 3.12993 D119 -3.13912 -0.00000 -0.00005 0.00000 -0.00004 -3.13916 D120 -0.00289 -0.00000 -0.00007 0.00000 -0.00006 -0.00296 D121 3.11717 -0.00000 -0.00008 -0.00000 -0.00008 3.11709 D122 0.00082 0.00000 -0.00001 0.00001 -0.00000 0.00082 D123 -0.01919 -0.00000 -0.00006 -0.00000 -0.00006 -0.01925 D124 -3.13553 0.00000 0.00001 0.00001 0.00002 -3.13552 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002341 0.000006 NO RMS Displacement 0.000470 0.000004 NO Predicted change in Energy=-1.572379D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905006 8.064271 6.675686 2 9 0 -1.752056 11.004222 3.035857 3 9 0 2.296342 9.258757 -0.100001 4 8 0 1.182285 8.323085 4.443788 5 7 0 1.088849 11.261552 5.002165 6 7 0 2.345387 11.047026 5.440270 7 7 0 2.230103 12.966001 4.247744 8 7 0 -0.469195 7.321248 6.504800 9 7 0 3.560780 4.031870 12.060159 10 6 0 2.985791 12.095777 4.963016 11 6 0 1.043295 12.403370 4.290554 12 6 0 0.041205 10.303132 5.229404 13 6 0 0.060699 9.131435 4.219273 14 6 0 -1.251248 8.299378 4.378402 15 6 0 -1.236356 7.070971 3.468121 16 6 0 -1.416663 7.872525 5.805722 17 6 0 -2.172770 7.350935 8.051046 18 6 0 -0.872596 7.022494 7.785892 19 6 0 2.813058 4.542583 11.337306 20 6 0 0.073898 6.393679 8.712172 21 6 0 -0.174346 6.353342 10.086970 22 6 0 0.717561 5.746459 10.949444 23 6 0 1.888256 5.170115 10.448196 24 6 0 2.150179 5.213566 9.076923 25 6 0 1.249480 5.820077 8.221380 26 6 0 0.169093 9.642177 2.795011 27 6 0 1.207105 9.216980 1.973003 28 6 0 1.289318 9.684003 0.674094 29 6 0 0.369528 10.570378 0.144994 30 6 0 -0.666643 11.007062 0.957927 31 6 0 -0.744636 10.537914 2.253340 32 1 0 4.037220 12.242236 5.144181 33 1 0 0.133659 12.770134 3.844207 34 1 0 1.064392 7.914907 5.314814 35 1 0 -2.087824 8.945198 4.109625 36 1 0 -2.732577 7.191866 8.956078 37 1 0 -1.064029 6.817216 10.490094 38 1 0 0.522196 5.721191 12.011686 39 1 0 3.056726 4.769649 8.691741 40 1 0 1.444406 5.849654 7.159606 41 1 0 1.945714 8.532811 2.358680 42 1 0 0.472530 10.911548 -0.874124 43 1 0 -1.409138 11.707168 0.604474 44 1 0 -0.911003 10.826141 5.183094 45 1 0 0.174145 9.901041 6.231378 46 1 0 -0.369836 6.455005 3.699074 47 1 0 -2.138605 6.477980 3.608781 48 1 0 -1.178034 7.372881 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818813 0.000000 3 F 8.625008 5.410156 0.000000 4 O 4.664151 4.216768 4.771020 0.000000 5 N 5.382765 3.464582 5.612604 2.992509 0.000000 6 N 6.163579 4.751008 5.821934 3.125002 1.347904 7 N 7.502746 4.601613 5.714100 4.763720 2.185579 8 N 2.552344 5.219540 7.417920 2.824683 4.495710 9 N 9.330552 12.580857 13.296189 9.059849 10.401636 10 C 7.340829 5.229974 5.844498 4.213720 2.072644 11 C 6.332908 3.368363 5.543977 4.085526 1.346184 12 C 3.972957 2.918726 5.880385 2.416577 1.437974 13 C 3.996024 2.862497 4.865228 1.400640 2.491468 14 C 2.840370 3.060951 5.793264 2.434527 3.826175 15 C 3.749601 3.990397 5.477030 2.893016 5.031982 16 C 1.734580 4.194302 7.112356 2.968568 4.290548 17 C 1.713661 6.218974 9.489591 5.021333 5.935214 18 C 2.539399 6.260227 8.788081 4.133247 5.437464 19 C 8.174915 11.467655 12.382298 8.029458 9.394224 20 C 3.976433 7.537358 9.529025 4.813546 6.204069 21 C 4.692615 8.592907 10.877505 6.129097 7.179236 22 C 6.063023 9.816717 11.701240 7.012740 8.119374 23 C 6.751543 10.110957 11.320247 6.818543 8.209989 24 C 6.280713 9.233289 10.029999 5.663202 7.369411 25 C 4.968433 7.923019 9.064537 4.532082 6.324461 26 C 5.196105 2.367275 3.612934 2.342014 2.887881 27 C 6.352434 3.616701 2.342121 2.627631 3.656512 28 C 7.499000 4.070733 1.339460 4.009258 4.610971 29 C 7.723541 3.611984 2.343711 4.918387 4.958553 30 C 6.809042 2.344338 3.599314 4.772159 4.416150 31 C 5.508470 1.358186 4.052408 3.662862 3.382508 32 H 8.245932 6.284379 6.279589 4.899076 3.110433 33 H 6.276616 2.706990 5.706465 4.608185 2.128162 34 H 4.198857 4.761292 5.713481 0.969120 3.361307 35 H 2.833459 2.346337 6.086065 3.345491 4.031548 36 H 2.447654 7.109465 10.562890 6.080014 6.840985 37 H 4.415207 8.577298 11.375559 6.623547 7.382708 38 H 6.760816 10.660588 12.741858 8.029859 8.952658 39 H 7.103608 9.694499 9.900758 5.846839 7.722067 40 H 4.904700 7.334320 8.065338 3.682693 5.836918 41 H 6.510419 4.498883 2.587480 2.230355 3.894645 42 H 8.747249 4.499480 2.580169 5.956852 5.918878 43 H 7.236569 2.554085 4.496842 5.736535 5.077224 44 H 3.719114 2.312944 6.376115 3.345702 2.054685 45 H 3.612798 3.890838 6.708399 2.588778 2.049059 46 H 4.228125 4.800601 5.422408 2.540355 5.189288 47 H 3.536890 4.578705 6.415337 3.889725 5.936375 48 H 4.640906 3.727012 4.690200 3.248674 5.187283 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789208 6.651597 0.000000 9 N 9.721755 11.942497 7.610698 0.000000 10 C 1.318244 1.356455 6.091810 10.757632 0.000000 11 C 2.203851 1.314115 5.746170 11.695576 2.078487 12 C 2.430452 3.584105 3.283104 9.918435 3.457619 13 C 3.221819 4.405794 2.963308 9.986772 4.230442 14 C 4.648969 5.823594 2.467775 10.018813 5.718996 15 C 5.703268 6.882988 3.142068 10.299115 6.731264 16 C 4.935993 6.455207 1.300120 8.868120 6.158539 17 C 6.394606 8.085751 2.300854 7.743563 7.658996 18 C 5.661643 7.580930 1.375930 6.846021 6.970938 19 C 8.792128 11.025230 6.468947 1.158634 9.884945 20 C 6.125246 8.232603 2.455163 5.380103 7.419515 21 C 7.069055 9.143587 3.722327 4.820153 8.319671 22 C 7.816445 9.966059 4.862428 3.501057 9.016430 23 C 7.734751 9.966860 5.072999 2.586767 8.902616 24 C 6.876962 9.133872 4.233115 3.505125 8.061470 25 C 6.021343 8.235025 2.855522 4.824522 7.281217 26 C 3.702331 4.172050 4.422291 11.349981 4.319049 27 C 4.082486 4.502903 5.190468 11.583430 4.515681 28 C 5.068486 4.942425 6.532390 12.913119 5.204760 29 C 5.671962 5.102284 7.190788 13.960921 5.690782 30 C 5.400493 4.801196 6.662733 13.776210 5.528681 31 C 4.468105 4.326930 5.338325 12.531517 4.866761 32 H 2.092485 2.143153 6.809932 10.745597 1.076927 33 H 3.226184 2.143895 6.093648 12.474145 3.137061 34 H 3.386275 5.292549 2.029873 8.173714 4.614673 35 H 5.083469 5.901731 3.315726 10.920555 6.032910 36 H 7.280720 8.951940 3.338923 7.695924 8.525997 37 H 7.417285 9.360865 4.060843 5.622466 8.649441 38 H 8.652863 10.755603 5.819693 3.476945 9.817759 39 H 7.105175 9.360160 4.870881 3.484914 8.220740 40 H 5.548022 7.729078 2.501245 5.639043 6.798156 41 H 3.997150 4.827279 4.948735 10.815988 4.534209 42 H 6.587679 5.791664 8.259880 14.972071 6.464602 43 H 6.157692 5.301147 7.411723 14.657524 6.201880 44 H 3.273989 3.914131 3.771787 10.651432 4.104317 45 H 2.579423 4.189958 2.672822 8.938184 3.785626 46 H 5.611671 7.032340 2.938086 9.551391 6.684018 47 H 6.658582 7.847822 3.447456 10.482949 7.723537 48 H 5.917114 6.798879 4.142311 11.246151 6.788978 11 12 13 14 15 11 C 0.000000 12 C 2.509308 0.000000 13 C 3.417036 1.547132 0.000000 14 C 4.702701 2.531732 1.561681 0.000000 15 C 5.857276 3.896298 2.547958 1.528992 0.000000 16 C 5.373610 2.892294 2.506845 1.498935 2.477777 17 C 7.071880 4.645300 4.779231 3.903468 4.685985 18 C 6.696406 4.258315 4.247286 3.658524 4.333338 19 C 10.704239 8.841581 8.905023 8.891481 9.204052 20 C 7.523750 5.235891 5.261332 4.916224 5.447528 21 C 8.466636 6.264443 6.496376 6.126542 6.741811 22 C 9.421325 7.344356 7.562058 7.319302 7.844891 23 C 9.536796 7.549520 7.604702 7.516061 7.880222 24 C 8.707916 6.719736 6.581214 6.570239 6.810083 25 C 7.670310 5.523552 5.328710 5.212394 5.507957 26 C 3.259611 2.525765 1.516948 2.515474 3.006570 27 C 3.943470 3.625355 2.523349 3.559696 3.579278 28 C 4.531475 4.763608 3.792510 4.700380 4.584055 29 C 4.582519 5.102003 4.331937 5.070119 5.086048 30 C 3.997495 4.386580 3.831891 4.401474 4.703027 31 C 3.290420 3.087009 2.547870 3.127873 3.706370 32 H 3.117407 4.442468 5.132763 6.640816 7.573754 33 H 1.077581 2.830798 3.658706 4.710731 5.873571 34 H 4.603896 2.599582 1.920299 2.527227 3.068541 35 H 4.668576 2.762364 2.159366 1.090497 2.156212 36 H 7.948843 5.591238 5.831093 4.937209 5.689549 37 H 8.606987 6.406872 6.778187 6.291631 7.028669 38 H 10.224428 8.199078 8.518476 8.249798 8.826489 39 H 9.038697 7.190311 6.928514 7.044325 7.142327 40 H 7.165440 5.052535 4.618472 4.582880 4.722834 41 H 4.419018 3.873274 2.715408 3.788712 3.673337 42 H 5.406033 6.148924 5.411201 6.114235 6.043626 43 H 4.481776 5.046265 4.675639 5.087288 5.452032 44 H 2.665250 1.087374 2.178345 2.673542 4.141049 45 H 3.283881 1.087797 2.157251 2.833829 4.199333 46 H 6.142462 4.161604 2.760298 2.154086 1.087939 47 H 6.760144 4.691458 3.500066 2.167305 1.088796 48 H 5.807277 4.235998 2.801836 2.164204 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222529 1.366980 0.000000 19 C 7.718644 6.598850 5.687402 0.000000 20 C 3.585555 2.530009 1.466033 4.221479 0.000000 21 C 4.709601 3.022230 2.496051 3.710360 1.397613 22 C 5.960951 4.396483 3.763631 2.447624 2.416316 23 C 6.306986 5.195598 4.259281 1.428136 2.793346 24 C 5.522063 4.930381 3.751819 2.449277 2.415917 25 C 4.142012 3.752910 2.477632 3.712918 1.397100 26 C 3.835450 6.193547 5.732081 10.294038 6.750896 27 C 4.835437 7.200575 6.552145 10.588637 7.394023 28 C 6.077614 8.476361 7.895263 11.935664 8.770073 29 C 6.520179 8.906950 8.515496 12.944999 9.535656 30 C 5.821423 8.120839 7.908243 12.713352 9.053177 31 C 4.491696 6.768294 6.556194 11.450747 7.717589 32 H 7.019747 8.422510 7.637449 9.956808 7.914803 33 H 5.498874 7.237737 7.041647 11.446323 8.022458 34 H 2.529510 4.276009 3.264131 7.120450 3.851915 35 H 2.116089 4.252493 4.323021 9.779624 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927951 37 H 4.814703 2.731870 2.718730 4.574225 2.152968 38 H 6.848459 5.060195 4.636395 2.663072 3.397058 39 H 6.161830 5.866954 4.619030 2.666448 3.396344 40 H 3.756424 4.016525 2.671382 4.586374 2.141195 41 H 4.860417 7.124730 6.299092 9.863566 6.960348 42 H 7.577932 9.966656 9.588012 13.969996 10.605051 43 H 6.462007 8.660909 8.591090 13.577625 9.806494 44 H 3.060589 4.679131 4.609096 9.551234 5.750752 45 H 2.612801 3.914364 3.434852 7.857953 4.297205 46 H 2.746484 4.795093 4.156548 8.492983 5.033071 47 H 2.700464 4.527354 4.398583 9.380555 5.562991 48 H 3.426836 5.714419 5.382087 10.167986 6.486011 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405169 1.397837 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406075 1.382414 0.000000 26 C 8.006688 9.053851 9.029181 7.937236 6.724669 27 C 8.714659 9.636423 9.416473 8.208677 7.112170 28 C 10.091474 11.018801 10.782717 9.556853 8.478977 29 C 10.813051 11.837544 11.731383 10.566244 9.411041 30 C 10.258601 11.376307 11.430777 10.364226 9.128751 31 C 8.899529 10.035849 10.144015 9.126331 7.864603 32 H 8.766272 9.322893 9.097556 8.272218 7.647534 33 H 8.957800 10.007864 10.220155 9.410069 8.289029 34 H 5.171695 6.047438 5.879136 4.757062 3.587575 35 H 6.790270 8.055137 8.380809 7.520625 6.149025 36 H 2.920032 4.238651 5.259847 5.269686 4.275321 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148093 3.394237 3.860717 39 H 3.859348 3.394565 2.147284 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139820 1.079924 41 H 8.304890 9.114458 8.760782 7.496265 6.497301 42 H 11.888703 12.904841 12.773537 11.588996 10.452508 43 H 10.959283 12.127296 12.268037 11.252467 9.987160 44 H 6.678068 7.855328 8.218746 7.485569 6.241759 45 H 5.251018 6.309991 6.565164 5.828744 4.665910 46 H 6.391695 7.365618 7.231913 6.067364 4.845263 47 H 6.770581 7.910634 8.043862 7.063496 5.760905 48 H 7.795464 8.883871 8.868111 7.746106 6.474150 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378410 1.387517 0.000000 31 C 1.389480 2.373342 2.712961 2.384856 1.379956 32 H 5.219321 5.217096 5.837567 6.421754 6.416907 33 H 3.299422 4.156753 4.572676 4.310305 3.475560 34 H 3.183462 3.589354 4.971577 5.853324 5.616082 35 H 2.703270 3.936442 4.873787 4.939442 4.025449 36 H 7.237573 8.269553 9.538221 9.933408 9.099133 37 H 8.289469 9.135521 10.493358 11.097855 10.419929 38 H 10.022271 10.651985 12.034673 12.820152 12.310132 39 H 8.176269 8.266878 9.568556 10.673161 10.610404 40 H 5.921093 6.188379 7.535791 8.523225 8.337638 41 H 2.139500 1.078136 2.143346 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399037 3.862465 3.373383 2.160340 1.079989 44 H 2.875990 4.168988 5.145578 5.204577 4.236092 45 H 3.446108 4.434941 5.672224 6.126194 5.453393 46 H 3.356463 3.618642 4.725435 5.487663 5.321956 47 H 3.999980 4.622950 5.535489 5.919145 5.450348 48 H 2.664990 3.048428 3.806703 4.220476 3.951951 31 32 33 34 35 31 C 0.000000 32 H 5.841902 0.000000 33 H 2.878378 4.148059 0.000000 34 H 4.418752 5.252866 5.157730 0.000000 35 H 2.790464 7.032562 4.431204 3.528519 0.000000 36 H 7.750783 9.266442 8.090958 5.310233 5.194034 37 H 9.043766 9.166917 9.002194 5.702510 6.803444 38 H 10.955866 10.101586 10.795660 7.067847 8.924629 39 H 9.443317 8.329832 9.800544 5.026497 8.055892 40 H 7.130437 7.186774 7.784791 2.795163 5.600127 41 H 3.357011 5.088540 4.842029 3.145992 4.416481 42 H 3.376704 7.120234 5.082501 6.901674 5.937987 43 H 2.127787 7.110418 3.742458 6.533522 4.513887 44 H 2.948594 5.147013 2.581287 3.520629 2.464790 45 H 4.132137 4.646131 3.732549 2.361643 3.245301 46 H 4.347502 7.416369 6.336831 2.607478 3.053047 47 H 4.501493 8.586321 6.694013 3.903139 2.518052 48 H 3.199120 7.636055 5.733072 3.698589 2.478209 36 37 38 39 40 36 H 0.000000 37 H 2.297307 0.000000 38 H 4.700338 2.456140 0.000000 39 H 6.281165 4.940367 4.283842 0.000000 40 H 4.740890 4.280254 4.940613 2.472534 0.000000 41 H 8.198183 8.838649 10.154414 7.450060 5.522638 42 H 10.988249 12.176617 13.891953 11.657905 9.545057 43 H 9.585861 11.034320 13.026376 11.553225 9.242453 44 H 5.546305 6.652755 8.645476 8.045780 5.849784 45 H 4.817951 5.401824 7.141725 6.379172 4.346136 46 H 5.810473 6.836011 8.392480 6.285577 3.953885 47 H 5.427340 6.972966 8.846547 7.466347 5.083415 48 H 6.717033 8.086099 9.876447 7.999728 5.623538 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521891 0.000000 44 H 4.625745 6.213802 4.689148 0.000000 45 H 4.473064 7.183197 6.118083 1.769819 0.000000 46 H 3.387582 6.440846 6.184005 4.647796 4.310875 47 H 4.739910 6.824294 6.074734 4.784556 4.893279 48 H 3.332791 5.111124 4.706360 4.428248 4.766210 46 47 48 46 H 0.000000 47 H 1.771221 0.000000 48 H 1.766836 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704342 0.0655759 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3152238275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2754211601 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000278 -0.000197 0.000192 Rot= 1.000000 0.000006 0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000001565 -0.000001495 2 9 -0.000000056 -0.000001106 -0.000000071 3 9 0.000003007 0.000001602 0.000000764 4 8 0.000001688 0.000000403 0.000000827 5 7 -0.000001311 0.000001831 0.000000840 6 7 -0.000001327 0.000000263 0.000001223 7 7 -0.000001907 0.000001425 0.000002596 8 7 -0.000000060 0.000001441 0.000000451 9 7 -0.000000851 0.000000684 0.000000898 10 6 -0.000000882 0.000001553 0.000001418 11 6 -0.000000425 -0.000000157 -0.000000074 12 6 -0.000001701 -0.000000554 -0.000000086 13 6 -0.000000023 -0.000000165 -0.000000202 14 6 0.000000750 0.000000529 -0.000000992 15 6 0.000000544 -0.000000390 -0.000001048 16 6 -0.000000355 -0.000002900 -0.000001941 17 6 -0.000000975 -0.000001066 -0.000001449 18 6 -0.000001485 -0.000002399 -0.000000442 19 6 -0.000001319 -0.000000526 0.000001172 20 6 -0.000000605 -0.000000565 -0.000000375 21 6 -0.000001492 -0.000000700 -0.000000606 22 6 -0.000001602 -0.000000403 0.000000043 23 6 -0.000000619 0.000000069 0.000000133 24 6 0.000000066 0.000000178 0.000000288 25 6 -0.000000067 0.000000176 -0.000000147 26 6 0.000000517 0.000000842 0.000000224 27 6 0.000001491 0.000000897 0.000000664 28 6 0.000001198 0.000001422 0.000000836 29 6 0.000002120 0.000000771 0.000000080 30 6 0.000001211 -0.000000006 -0.000000284 31 6 0.000001182 0.000000074 -0.000000088 32 1 -0.000001391 0.000001765 0.000002512 33 1 -0.000000983 -0.000000002 0.000000466 34 1 0.000000175 0.000001154 -0.000000765 35 1 0.000000551 -0.000000573 -0.000001023 36 1 -0.000000921 -0.000001623 -0.000001791 37 1 -0.000001723 -0.000001558 -0.000000983 38 1 -0.000002074 -0.000000915 -0.000000413 39 1 0.000000016 0.000000665 0.000000664 40 1 0.000000539 -0.000000005 0.000000179 41 1 0.000001455 0.000001259 0.000000627 42 1 0.000001934 0.000000771 0.000000628 43 1 0.000000773 -0.000000029 -0.000000137 44 1 -0.000000778 -0.000000505 -0.000000140 45 1 -0.000000751 -0.000000383 -0.000000050 46 1 0.000001870 -0.000000398 -0.000000713 47 1 0.000002079 -0.000000836 -0.000001658 48 1 0.000002130 -0.000000441 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003007 RMS 0.000001104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002114 RMS 0.000000415 Search for a local minimum. Step number 40 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -1.56D-08 DEPred=-1.57D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 2.07D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00000 0.00119 0.00229 0.00336 0.00352 Eigenvalues --- 0.00724 0.00834 0.01126 0.01215 0.01627 Eigenvalues --- 0.01695 0.01816 0.01879 0.01946 0.02114 Eigenvalues --- 0.02153 0.02158 0.02185 0.02186 0.02194 Eigenvalues --- 0.02201 0.02223 0.02245 0.02263 0.02275 Eigenvalues --- 0.02295 0.02323 0.02348 0.02419 0.02485 Eigenvalues --- 0.02526 0.03317 0.03489 0.04392 0.04676 Eigenvalues --- 0.04795 0.04885 0.05275 0.05412 0.05598 Eigenvalues --- 0.05624 0.05728 0.05885 0.06780 0.06904 Eigenvalues --- 0.07899 0.07977 0.08654 0.09265 0.11960 Eigenvalues --- 0.14189 0.14991 0.15738 0.15963 0.15983 Eigenvalues --- 0.15994 0.16003 0.16012 0.16018 0.16027 Eigenvalues --- 0.16043 0.16091 0.16218 0.16952 0.17598 Eigenvalues --- 0.18878 0.19658 0.21606 0.22063 0.22364 Eigenvalues --- 0.22558 0.22962 0.23046 0.23280 0.23830 Eigenvalues --- 0.24005 0.24402 0.24829 0.24925 0.24977 Eigenvalues --- 0.25050 0.25387 0.25741 0.26502 0.27136 Eigenvalues --- 0.28248 0.28413 0.29427 0.30460 0.31457 Eigenvalues --- 0.33161 0.34104 0.35307 0.36577 0.38410 Eigenvalues --- 0.39073 0.39324 0.41167 0.42651 0.43140 Eigenvalues --- 0.44059 0.44160 0.44934 0.45943 0.46299 Eigenvalues --- 0.46952 0.47112 0.47380 0.47608 0.48122 Eigenvalues --- 0.48313 0.48542 0.49346 0.49664 0.49760 Eigenvalues --- 0.50445 0.51070 0.51724 0.52650 0.53984 Eigenvalues --- 0.54538 0.54853 0.57307 0.57633 0.59679 Eigenvalues --- 0.62032 0.62528 0.63769 0.64439 0.64694 Eigenvalues --- 0.65228 0.66837 0.67884 0.68233 0.73199 Eigenvalues --- 0.79107 0.91540 1.38313 Eigenvalue 1 is 6.48D-08 Eigenvector: D16 D15 D14 D65 D63 1 -0.32299 -0.29251 -0.28091 -0.26713 -0.26568 D67 D12 D13 D76 D9 1 -0.26116 -0.21467 -0.21327 -0.19511 0.18827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.63917533D-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: 1.05615 -0.05615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051756 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 0.00005 0.00005 3.27793 R2 3.23835 -0.00000 -0.00000 0.00001 0.00001 3.23836 R3 2.56660 0.00000 -0.00000 -0.00003 -0.00003 2.56657 R4 2.53121 0.00000 0.00000 -0.00002 -0.00002 2.53119 R5 2.64683 0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00002 -0.00001 1.83136 R7 2.54717 0.00000 -0.00000 -0.00001 -0.00001 2.54716 R8 2.54392 -0.00000 -0.00000 -0.00002 -0.00002 2.54390 R9 2.71738 0.00000 0.00000 -0.00001 -0.00001 2.71737 R10 2.49112 0.00000 0.00000 -0.00001 -0.00001 2.49111 R11 2.56333 -0.00000 -0.00000 0.00001 0.00001 2.56333 R12 2.48332 -0.00000 0.00000 0.00002 0.00002 2.48334 R13 2.45687 0.00000 0.00000 -0.00002 -0.00002 2.45686 R14 2.60013 0.00000 -0.00000 0.00002 0.00002 2.60015 R15 2.18950 0.00000 0.00000 0.00001 0.00001 2.18951 R16 2.03510 0.00000 -0.00000 0.00003 0.00003 2.03513 R17 2.03633 -0.00000 -0.00000 0.00004 0.00004 2.03638 R18 2.92366 -0.00000 -0.00000 -0.00002 -0.00002 2.92364 R19 2.05484 -0.00000 -0.00000 0.00003 0.00003 2.05487 R20 2.05564 -0.00000 -0.00000 0.00001 0.00001 2.05565 R21 2.95115 0.00000 0.00000 -0.00002 -0.00002 2.95113 R22 2.86662 -0.00000 -0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 -0.00000 0.00001 0.00001 2.88939 R24 2.83258 0.00000 -0.00000 -0.00003 -0.00003 2.83255 R25 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R26 2.05591 0.00000 0.00000 0.00002 0.00002 2.05593 R27 2.05753 -0.00000 -0.00000 0.00002 0.00002 2.05754 R28 2.05704 -0.00000 -0.00000 0.00001 0.00001 2.05706 R29 2.58322 -0.00000 -0.00000 -0.00002 -0.00002 2.58319 R30 2.03334 -0.00000 -0.00000 0.00001 0.00001 2.03335 R31 2.77040 0.00000 -0.00000 -0.00001 -0.00002 2.77038 R32 2.69879 0.00000 -0.00000 -0.00000 -0.00000 2.69878 R33 2.64111 0.00000 -0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 0.00000 -0.00000 0.00000 -0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 0.00002 0.00002 2.04340 R37 2.64153 0.00000 -0.00000 0.00001 0.00001 2.64154 R38 2.04157 -0.00000 -0.00000 0.00002 0.00002 2.04159 R39 2.63946 0.00000 0.00000 0.00001 0.00001 2.63946 R40 2.61238 0.00000 -0.00000 0.00001 0.00001 2.61240 R41 2.04165 0.00000 -0.00000 0.00003 0.00003 2.04168 R42 2.04076 -0.00000 -0.00000 0.00003 0.00003 2.04079 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62574 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00002 0.00002 2.61306 R46 2.03738 -0.00000 0.00000 0.00002 0.00002 2.03740 R47 2.61276 -0.00000 0.00000 0.00001 0.00001 2.61277 R48 2.62203 0.00000 -0.00000 0.00001 0.00001 2.62204 R49 2.04021 -0.00000 -0.00000 0.00002 0.00002 2.04023 R50 2.60774 -0.00000 -0.00000 -0.00001 -0.00001 2.60773 R51 2.04088 0.00000 -0.00000 0.00004 0.00004 2.04092 A1 1.56068 0.00000 0.00000 -0.00002 -0.00002 1.56065 A2 1.86475 -0.00000 0.00000 0.00002 0.00002 1.86477 A3 1.91596 -0.00000 0.00000 -0.00001 -0.00001 1.91595 A4 2.11967 -0.00000 -0.00000 0.00003 0.00003 2.11970 A5 2.24491 0.00000 0.00000 0.00001 0.00001 2.24492 A6 1.78092 0.00000 0.00000 0.00002 0.00002 1.78094 A7 1.78368 0.00000 -0.00000 -0.00001 -0.00001 1.78367 A8 1.95956 0.00000 -0.00000 -0.00000 -0.00001 1.95956 A9 2.01601 -0.00000 0.00000 -0.00001 -0.00001 2.01600 A10 2.11951 0.00000 -0.00000 0.00002 0.00002 2.11953 A11 2.14763 0.00000 -0.00000 -0.00001 -0.00001 2.14762 A12 1.92816 0.00000 -0.00000 0.00001 0.00001 1.92817 A13 2.13674 -0.00000 0.00000 0.00001 0.00001 2.13675 A14 2.21824 -0.00000 -0.00000 -0.00002 -0.00002 2.21822 A15 1.97405 0.00000 -0.00000 -0.00005 -0.00005 1.97400 A16 1.88671 -0.00000 0.00000 0.00010 0.00011 1.88681 A17 1.87852 -0.00000 -0.00000 -0.00007 -0.00007 1.87845 A18 1.92569 -0.00000 0.00000 -0.00001 -0.00001 1.92568 A19 1.89644 -0.00000 0.00000 -0.00001 -0.00001 1.89643 A20 1.90079 0.00000 0.00000 0.00003 0.00003 1.90083 A21 1.92039 -0.00000 0.00000 -0.00007 -0.00007 1.92031 A22 1.92718 0.00000 -0.00000 0.00005 0.00005 1.92723 A23 1.86251 -0.00000 -0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 0.00002 0.00002 1.90330 A25 1.93791 -0.00000 0.00000 0.00002 0.00002 1.93793 A26 1.91249 -0.00000 -0.00000 -0.00001 -0.00001 1.91248 A27 1.93821 0.00000 -0.00000 0.00003 0.00003 1.93824 A28 1.91927 0.00000 0.00000 -0.00002 -0.00002 1.91925 A29 1.87950 -0.00000 0.00000 -0.00001 -0.00001 1.87949 A30 1.91685 -0.00000 -0.00000 -0.00003 -0.00003 1.91682 A31 1.91403 0.00000 0.00000 0.00001 0.00001 1.91404 A32 1.89514 -0.00000 0.00000 0.00001 0.00001 1.89515 A33 1.91372 0.00000 0.00000 -0.00004 -0.00003 1.91369 A34 1.93112 0.00000 0.00000 -0.00001 -0.00001 1.93111 A35 1.92708 0.00000 0.00000 0.00001 0.00001 1.92710 A36 1.90100 -0.00000 -0.00000 0.00001 0.00001 1.90101 A37 1.89441 -0.00000 -0.00000 0.00003 0.00003 1.89444 A38 1.89587 -0.00000 -0.00000 -0.00001 -0.00001 1.89586 A39 1.98504 -0.00000 0.00000 0.00001 0.00001 1.98504 A40 2.14217 -0.00000 -0.00000 0.00005 0.00005 2.14222 A41 2.15596 0.00000 0.00000 -0.00006 -0.00006 2.15591 A42 1.92917 -0.00000 -0.00000 0.00002 0.00002 1.92918 A43 2.11098 0.00000 0.00000 0.00004 0.00004 2.11102 A44 2.24270 0.00000 0.00000 -0.00006 -0.00006 2.24264 A45 1.99028 -0.00000 0.00000 -0.00000 0.00000 1.99028 A46 2.08533 0.00000 -0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 -0.00000 -0.00001 -0.00001 2.11672 A49 2.09139 0.00000 0.00000 -0.00001 -0.00001 2.09138 A50 2.07506 -0.00000 0.00000 0.00002 0.00002 2.07508 A51 2.10858 0.00000 -0.00000 -0.00001 -0.00001 2.10857 A52 2.09496 -0.00000 0.00000 -0.00002 -0.00002 2.09493 A53 2.07946 -0.00000 0.00000 0.00004 0.00004 2.07950 A54 2.09217 0.00000 -0.00000 0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 -0.00000 0.00002 0.00002 2.10307 A56 2.08792 0.00000 0.00000 -0.00002 -0.00002 2.08790 A57 2.09470 0.00000 0.00000 -0.00001 -0.00000 2.09469 A58 2.09839 0.00000 -0.00000 -0.00000 -0.00000 2.09838 A59 2.09010 -0.00000 0.00000 0.00001 0.00001 2.09011 A60 2.09331 0.00000 -0.00000 -0.00001 -0.00001 2.09330 A61 2.08816 0.00000 0.00000 -0.00001 -0.00001 2.08815 A62 2.10172 -0.00000 -0.00000 0.00001 0.00001 2.10173 A63 2.10709 0.00000 -0.00000 -0.00001 -0.00001 2.10709 A64 2.07833 0.00000 0.00000 -0.00002 -0.00002 2.07831 A65 2.09773 -0.00000 -0.00000 0.00003 0.00003 2.09776 A66 2.10060 0.00000 -0.00000 -0.00000 -0.00001 2.10060 A67 2.13658 -0.00000 0.00000 0.00001 0.00001 2.13659 A68 2.04600 0.00000 -0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 0.00001 0.00001 2.09020 A70 2.08740 0.00000 0.00000 -0.00001 -0.00001 2.08739 A71 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07185 A73 2.07433 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-0.00008 -0.00502 D115 0.00621 0.00000 -0.00000 -0.00001 -0.00002 0.00619 D116 3.13925 0.00000 0.00000 -0.00007 -0.00007 3.13918 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 -0.00000 -0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 -0.00000 0.00006 0.00006 -3.13911 D120 -0.00296 -0.00000 -0.00000 0.00006 0.00005 -0.00290 D121 3.11709 0.00000 -0.00000 -0.00002 -0.00002 3.11707 D122 0.00082 -0.00000 -0.00000 0.00001 0.00001 0.00084 D123 -0.01925 0.00000 -0.00000 -0.00001 -0.00002 -0.01927 D124 -3.13552 -0.00000 0.00000 0.00001 0.00002 -3.13550 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002786 0.000006 NO RMS Displacement 0.000518 0.000004 NO Predicted change in Energy=-5.535505D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904826 8.064693 6.675774 2 9 0 -1.752223 11.004058 3.035689 3 9 0 2.296378 9.258819 -0.100012 4 8 0 1.182368 8.323305 4.443813 5 7 0 1.088676 11.261527 5.002184 6 7 0 2.345018 11.047318 5.440989 7 7 0 2.229990 12.966152 4.248229 8 7 0 -0.469163 7.321162 6.504657 9 7 0 3.560464 4.031085 12.059888 10 6 0 2.985477 12.096137 4.963974 11 6 0 1.043271 12.403265 4.290455 12 6 0 0.040992 10.303135 5.229332 13 6 0 0.060648 9.131446 4.219212 14 6 0 -1.251188 8.299225 4.378284 15 6 0 -1.236077 7.070726 3.468120 16 6 0 -1.416635 7.872453 5.805610 17 6 0 -2.172518 7.351412 8.051132 18 6 0 -0.872448 7.022703 7.785865 19 6 0 2.812873 4.542112 11.337113 20 6 0 0.074041 6.393859 8.712116 21 6 0 -0.173869 6.354114 10.086991 22 6 0 0.717954 5.747051 10.949427 23 6 0 1.888219 5.169929 10.448053 24 6 0 2.149838 5.212842 9.076700 25 6 0 1.249221 5.819544 8.221196 26 6 0 0.169034 9.642169 2.794942 27 6 0 1.207106 9.217041 1.972976 28 6 0 1.289317 9.684019 0.674041 29 6 0 0.369459 10.570305 0.144895 30 6 0 -0.666773 11.006916 0.957798 31 6 0 -0.744765 10.537800 2.253218 32 1 0 4.036800 12.242822 5.145655 33 1 0 0.133786 12.769828 3.843580 34 1 0 1.064429 7.914973 5.314752 35 1 0 -2.087829 8.944922 4.109397 36 1 0 -2.732178 7.192590 8.956303 37 1 0 -1.063216 6.818612 10.490170 38 1 0 0.522874 5.722226 12.011743 39 1 0 3.056088 4.768359 8.691436 40 1 0 1.443877 5.848730 7.159345 41 1 0 1.945791 8.532977 2.358723 42 1 0 0.472497 10.911494 -0.874224 43 1 0 -1.409314 11.706964 0.604267 44 1 0 -0.911267 10.826072 5.182945 45 1 0 0.173926 9.901051 6.231315 46 1 0 -0.369425 6.454959 3.699158 47 1 0 -2.138222 6.477580 3.608861 48 1 0 -1.177837 7.372530 2.423871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818566 0.000000 3 F 8.624948 5.410143 0.000000 4 O 4.664084 4.216761 4.771012 0.000000 5 N 5.382259 3.464693 5.612646 2.992274 0.000000 6 N 6.162922 4.751286 5.822695 3.125117 1.347898 7 N 7.502240 4.601965 5.714536 4.763590 2.185587 8 N 2.552367 5.219550 7.417842 2.824699 4.495639 9 N 9.330523 12.581064 13.296251 9.059972 10.401933 10 C 7.340195 5.230365 5.845442 4.213790 2.072652 11 C 6.332489 3.368531 5.543827 4.085209 1.346174 12 C 3.972488 2.918730 5.880414 2.416506 1.437968 13 C 3.995834 2.862499 4.865225 1.400640 2.491412 14 C 2.840419 3.060999 5.793202 2.434557 3.826153 15 C 3.749898 3.990552 5.477002 2.893062 5.031962 16 C 1.734605 4.194286 7.112303 2.968598 4.290443 17 C 1.713668 6.218774 9.489489 5.021214 5.934684 18 C 2.539411 6.260142 8.787988 4.133177 5.437143 19 C 8.174886 11.467803 12.382323 8.029543 9.394399 20 C 3.976434 7.537307 9.528923 4.813477 6.203811 21 C 4.692612 8.592674 10.877245 6.128829 7.178578 22 C 6.063012 9.816575 11.701027 7.012544 8.118902 23 C 6.751521 10.111035 11.320216 6.818571 8.210014 24 C 6.280695 9.233530 10.030127 5.663446 7.369826 25 C 4.968413 7.923214 9.064637 4.532318 6.324792 26 C 5.195951 2.367261 3.612936 2.342013 2.887902 27 C 6.352338 3.616685 2.342123 2.627625 3.656508 28 C 7.498923 4.070730 1.339450 4.009260 4.611032 29 C 7.723433 3.611975 2.343713 4.918387 4.958661 30 C 6.808877 2.344321 3.599315 4.772147 4.416275 31 C 5.508278 1.358171 4.052411 3.662859 3.382617 32 H 8.245253 6.284845 6.280953 4.899283 3.110460 33 H 6.276367 2.706965 5.705779 4.607751 2.128180 34 H 4.198783 4.761313 5.713430 0.969112 3.361207 35 H 2.833474 2.346385 6.085962 3.345509 4.031614 36 H 2.447690 7.109239 10.562789 6.079864 6.840339 37 H 4.415186 8.576829 11.375124 6.623080 7.381608 38 H 6.760833 10.660365 12.741563 8.029577 8.951978 39 H 7.103606 9.694910 9.901058 5.847288 7.722858 40 H 4.904646 7.334644 8.065590 3.683209 5.837627 41 H 6.510353 4.498869 2.587496 2.230331 3.894550 42 H 8.747174 4.499485 2.580171 5.956858 5.918984 43 H 7.236428 2.554110 4.496841 5.736556 5.077405 44 H 3.718606 2.312919 6.376120 3.345664 2.054767 45 H 3.612266 3.890849 6.708425 2.588706 2.049006 46 H 4.228445 4.800690 5.422346 2.540333 5.189127 47 H 3.537310 4.578922 6.415349 3.889751 5.936360 48 H 4.641148 3.727228 4.690228 3.248801 5.187396 6 7 8 9 10 6 N 0.000000 7 N 2.262262 0.000000 8 N 4.789075 6.651526 0.000000 9 N 9.721865 11.942679 7.610722 0.000000 10 C 1.318238 1.356457 6.091685 10.757679 0.000000 11 C 2.203829 1.314126 5.746122 11.695885 2.078490 12 C 2.430461 3.584122 3.283120 9.918759 3.457638 13 C 3.222057 4.405889 2.963289 9.986921 4.230685 14 C 4.649091 5.823720 2.467718 10.018785 5.719170 15 C 5.703484 6.883185 3.141883 10.298771 6.731556 16 C 4.935863 6.455159 1.300112 8.868123 6.158445 17 C 6.393802 8.085138 2.300852 7.743499 7.658190 18 C 5.661101 7.580539 1.375941 6.846003 6.970394 19 C 8.792092 11.025265 6.468966 1.158639 9.884836 20 C 6.124728 8.232219 2.455166 5.380095 7.418962 21 C 7.067977 9.142686 3.722297 4.820169 8.318509 22 C 7.815565 9.965325 4.862412 3.501075 9.015442 23 C 7.734537 9.966730 5.073010 2.586770 8.902329 24 C 6.877325 9.134241 4.233153 3.505114 8.061796 25 C 6.021623 8.235312 2.855557 4.824520 7.281462 26 C 3.702825 4.172343 4.422257 11.350123 4.319608 27 C 4.083120 4.503210 5.190411 11.583533 4.516400 28 C 5.069209 4.942882 6.532337 12.913222 5.205651 29 C 5.672652 5.102844 7.190743 13.961052 5.691682 30 C 5.401066 4.801747 6.662693 13.776362 5.529446 31 C 4.468584 4.327369 5.338301 12.531684 4.867373 32 H 2.092506 2.143161 6.809797 10.745517 1.076942 33 H 3.226190 2.143911 6.093672 12.474593 3.137083 34 H 3.386360 5.292486 2.029874 8.173839 4.614716 35 H 5.083634 5.901959 3.315712 10.920591 6.033150 36 H 7.279717 8.951150 3.338912 7.695759 8.524966 37 H 7.415676 9.359449 4.060760 5.622520 8.647718 38 H 8.651684 10.754574 5.819685 3.476956 9.816425 39 H 7.106079 9.361001 4.870955 3.484887 8.221636 40 H 5.548885 7.729830 2.501279 5.639068 6.798991 41 H 3.997706 4.827425 4.948663 10.816044 4.534797 42 H 6.588376 5.792231 8.259848 14.972202 6.465525 43 H 6.158248 5.301750 7.411730 14.657731 6.202636 44 H 3.273977 3.914221 3.771840 10.651787 4.104342 45 H 2.579182 4.189853 2.672846 8.938534 3.785416 46 H 5.611768 7.032359 2.937869 9.550968 6.684162 47 H 6.658726 7.848033 3.447176 10.482377 7.723782 48 H 5.917564 6.799277 4.142182 11.245869 6.789534 11 12 13 14 15 11 C 0.000000 12 C 2.509302 0.000000 13 C 3.416932 1.547121 0.000000 14 C 4.702701 2.531732 1.561668 0.000000 15 C 5.857272 3.896311 2.547979 1.528999 0.000000 16 C 5.373554 2.892229 2.506808 1.498922 2.477746 17 C 7.071436 4.644874 4.779034 3.903462 4.686119 18 C 6.696142 4.258107 4.247173 3.658492 4.333296 19 C 10.704420 8.841816 8.905125 8.891445 9.203746 20 C 7.523526 5.235773 5.261249 4.916173 5.447390 21 C 8.466019 6.264007 6.496106 6.126451 6.741755 22 C 9.420876 7.344090 7.561876 7.319223 7.844762 23 C 9.536829 7.549642 7.604741 7.516014 7.879957 24 C 8.708318 6.720160 6.581440 6.570224 6.809722 25 C 7.670626 5.523916 5.328909 5.212373 5.507621 26 C 3.259524 2.525773 1.516948 2.515453 3.006630 27 C 3.943295 3.625365 2.523345 3.559649 3.579283 28 C 4.531367 4.763643 3.792520 4.700345 4.584081 29 C 4.582514 5.102036 4.331945 5.070097 5.086121 30 C 3.997580 4.386598 3.831886 4.401461 4.703128 31 C 3.290496 3.087028 2.547873 3.127873 3.706478 32 H 3.117423 4.442507 5.133103 6.641057 7.574162 33 H 1.077604 2.830812 3.658453 4.710663 5.873437 34 H 4.603737 2.599623 1.920310 2.527193 3.068408 35 H 4.668694 2.762405 2.159352 1.090501 2.156230 36 H 7.948288 5.590731 5.830872 4.937229 5.689756 37 H 8.605934 6.406059 6.777698 6.291479 7.028701 38 H 10.223766 8.198661 8.518214 8.249722 8.826429 39 H 9.039461 7.191016 6.928923 7.044354 7.141891 40 H 7.166097 5.053193 4.618867 4.582860 4.722348 41 H 4.418739 3.873256 2.715391 3.788660 3.673312 42 H 5.406023 6.148959 5.411219 6.114236 6.043730 43 H 4.481963 5.046321 4.675673 5.087327 5.452190 44 H 2.665388 1.087388 2.178338 2.673571 4.141105 45 H 3.283865 1.087802 2.157239 2.833817 4.199297 46 H 6.142287 4.161530 2.760254 2.154075 1.087949 47 H 6.760193 4.691457 3.500080 2.167310 1.088805 48 H 5.807387 4.236107 2.801942 2.164226 1.088547 16 17 18 19 20 16 C 0.000000 17 C 2.425946 0.000000 18 C 2.222527 1.366967 0.000000 19 C 7.718642 6.598785 5.687380 0.000000 20 C 3.585545 2.529987 1.466024 4.221466 0.000000 21 C 4.709569 3.022238 2.496037 3.710362 1.397611 22 C 5.960927 4.396466 3.763613 2.447624 2.416307 23 C 6.306978 5.195545 4.259260 1.428134 2.793336 24 C 5.522072 4.930318 3.751808 2.449278 2.415917 25 C 4.142013 3.752844 2.477616 3.712921 1.397100 26 C 3.835409 6.193382 5.731981 10.294133 6.750814 27 C 4.835392 7.200445 6.552049 10.588698 7.393930 28 C 6.077578 8.476252 7.895181 11.935726 8.769989 29 C 6.520141 8.906824 8.515412 12.945082 9.535578 30 C 5.821377 8.120676 7.908145 12.713450 9.053096 31 C 4.491657 6.768114 6.556097 11.450861 7.717517 32 H 7.019660 8.421599 7.636824 9.956560 7.914131 33 H 5.498877 7.237525 7.041561 11.446653 8.022418 34 H 2.529511 4.275887 3.264053 7.120540 3.851849 35 H 2.116088 4.252496 4.323019 9.779647 5.689168 36 H 3.481341 1.076001 2.203947 6.590970 2.927877 37 H 4.814623 2.731910 2.718696 4.574257 2.152962 38 H 6.848449 5.060220 4.636400 2.663060 3.397069 39 H 6.161870 5.866897 4.619039 2.666449 3.396363 40 H 3.756405 4.016423 2.671349 4.586409 2.141195 41 H 4.860373 7.124612 6.298990 9.863586 6.960236 42 H 7.577914 9.966558 9.587947 13.970081 10.604986 43 H 6.462005 8.660781 8.591035 13.577775 9.806460 44 H 3.060552 4.678731 4.608940 9.551501 5.750687 45 H 2.612722 3.913847 3.434591 7.858209 4.297062 46 H 2.746466 4.795253 4.156506 8.492606 5.032906 47 H 2.700382 4.527531 4.398489 9.380046 5.562763 48 H 3.426822 5.714535 5.382065 10.167739 6.485910 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405175 1.397843 0.000000 24 C 2.778993 2.417183 1.396745 0.000000 25 C 2.406687 2.780421 2.406078 1.382420 0.000000 26 C 8.006427 9.053667 9.029211 7.937443 6.724842 27 C 8.714395 9.636221 9.416473 8.208852 7.112314 28 C 10.091224 11.018608 10.782719 9.557019 8.479111 29 C 10.812805 11.837362 11.731401 10.566423 9.411182 30 C 10.258347 11.376128 11.430807 10.364418 9.128899 31 C 8.899278 10.035680 10.144061 9.126544 7.864774 32 H 8.764897 9.321671 9.097123 8.272506 7.647748 33 H 8.957467 10.007683 10.220351 9.410529 8.289400 34 H 5.171453 6.047271 5.879174 4.757297 3.587811 35 H 6.790225 8.055110 8.380817 7.520661 6.149047 36 H 2.920007 4.238578 5.259710 5.269533 4.275182 37 H 1.081319 2.128785 3.380961 3.860066 3.390243 38 H 2.142290 1.080365 2.148098 3.394254 3.860738 39 H 3.859380 3.394588 2.147296 1.080409 2.142635 40 H 3.382842 3.860313 3.387301 2.139856 1.079939 41 H 8.304608 9.114228 8.760746 7.496409 6.497423 42 H 11.888471 12.904667 12.773559 11.589176 10.452651 43 H 10.959078 12.127166 12.268117 11.252702 9.987348 44 H 6.677712 7.855134 8.218908 7.485990 6.242115 45 H 5.250520 6.309695 6.565302 5.829214 4.666324 46 H 6.391620 7.365454 7.231586 6.066918 4.844852 47 H 6.770531 7.910456 8.043428 7.062881 5.760331 48 H 7.795417 8.883766 8.867900 7.745825 6.473897 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398959 1.382773 0.000000 29 C 2.815023 2.423810 1.382619 0.000000 30 C 2.436433 2.783102 2.378415 1.387522 0.000000 31 C 1.389478 2.373339 2.712974 2.384864 1.379951 32 H 5.220044 5.218085 5.838790 6.422952 6.417882 33 H 3.298960 4.156136 4.572028 4.309723 3.475124 34 H 3.183454 3.589318 4.971549 5.853306 5.616067 35 H 2.703216 3.936361 4.873710 4.939374 4.025394 36 H 7.237392 8.269414 9.538108 9.933279 9.098959 37 H 8.288996 9.135066 10.492920 11.097409 10.419462 38 H 10.022005 10.651702 12.034398 12.819887 12.309871 39 H 8.176659 8.267238 9.568899 10.673515 10.610770 40 H 5.921438 6.188700 7.536081 8.523507 8.337920 41 H 2.139499 1.078147 2.143365 3.396551 3.861146 42 H 3.894362 3.393725 2.137993 1.079644 2.159478 43 H 3.399061 3.862478 3.373393 2.160336 1.080009 44 H 2.875976 4.168979 5.145587 5.204578 4.236077 45 H 3.446114 4.434950 5.672257 6.126226 5.453411 46 H 3.356465 3.618598 4.725420 5.487697 5.322010 47 H 4.000065 4.622984 5.535562 5.919284 5.450521 48 H 2.665148 3.048520 3.806801 4.220619 3.952128 31 32 33 34 35 31 C 0.000000 32 H 5.842658 0.000000 33 H 2.878029 4.148090 0.000000 34 H 4.418755 5.252986 5.157525 0.000000 35 H 2.790428 7.032856 4.431269 3.528513 0.000000 36 H 7.750587 9.265255 8.090690 5.310081 5.194068 37 H 9.043294 9.164937 9.001497 5.702091 6.803330 38 H 10.955614 10.099952 10.795322 7.067611 8.924607 39 H 9.443707 8.330784 9.801279 5.026916 8.055970 40 H 7.130752 7.187671 7.785387 2.795687 5.600137 41 H 3.357013 5.089426 4.841391 3.145923 4.416407 42 H 3.376724 7.121491 5.081910 6.901663 5.937942 43 H 2.127818 7.111365 3.742190 6.533549 4.513890 44 H 2.948580 5.147032 2.581515 3.520689 2.464860 45 H 4.132155 4.645895 3.732663 2.361692 3.245344 46 H 4.347553 7.416639 6.336533 2.607243 3.053051 47 H 4.501653 8.586655 6.693989 3.902964 2.518104 48 H 3.199314 7.636772 5.732953 3.698539 2.478205 36 37 38 39 40 36 H 0.000000 37 H 2.297400 0.000000 38 H 4.700325 2.456202 0.000000 39 H 6.281010 4.940410 4.283862 0.000000 40 H 4.740723 4.280255 4.940649 2.472596 0.000000 41 H 8.198054 8.838190 10.154103 7.450394 5.522959 42 H 10.988151 12.176189 13.891696 11.658255 9.545334 43 H 9.585721 11.033896 13.026165 11.553630 9.242763 44 H 5.545822 6.652028 8.645143 8.046447 5.850368 45 H 4.817340 5.400907 7.141267 6.379936 4.346875 46 H 5.810703 6.836039 8.392387 6.285030 3.953286 47 H 5.427629 6.973117 8.846492 7.465579 5.082600 48 H 6.717218 8.086108 9.876397 7.999388 5.623172 41 42 43 44 45 41 H 0.000000 42 H 4.275498 0.000000 43 H 4.940550 2.521889 0.000000 44 H 4.625721 6.213807 4.689170 0.000000 45 H 4.473041 7.183233 6.118141 1.769856 0.000000 46 H 3.387500 6.440914 6.184115 4.647779 4.310754 47 H 4.739901 6.824478 6.074977 4.784615 4.893204 48 H 3.332857 5.111291 4.706576 4.428375 4.766268 46 47 48 46 H 0.000000 47 H 1.771245 0.000000 48 H 1.766869 1.768467 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395140 0.0704329 0.0655784 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3157342500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2759317210 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000200 0.000207 -0.000254 Rot= 1.000000 -0.000008 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872178 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009256 -0.000010347 -0.000006978 2 9 -0.000009485 0.000000618 0.000005928 3 9 0.000008939 0.000000954 -0.000002537 4 8 0.000001420 -0.000003515 -0.000010824 5 7 -0.000004814 0.000019469 0.000006623 6 7 0.000002719 -0.000013890 0.000009921 7 7 -0.000008081 -0.000008618 -0.000002153 8 7 -0.000001110 -0.000008873 0.000009570 9 7 -0.000007661 0.000008283 -0.000004790 10 6 0.000004147 0.000009780 -0.000002676 11 6 -0.000008756 0.000021789 -0.000009540 12 6 -0.000006091 -0.000008740 -0.000003233 13 6 0.000008370 0.000000253 0.000000903 14 6 -0.000011624 -0.000007935 -0.000006325 15 6 0.000001983 0.000001458 -0.000003026 16 6 -0.000002864 0.000014126 0.000008360 17 6 -0.000007674 0.000005186 0.000007944 18 6 0.000006463 0.000001492 -0.000012646 19 6 0.000007013 -0.000008587 0.000006040 20 6 -0.000001311 -0.000007656 -0.000000454 21 6 -0.000005141 0.000002629 0.000001835 22 6 0.000000377 -0.000001988 0.000006521 23 6 -0.000004711 0.000003427 -0.000001224 24 6 0.000004210 -0.000000089 -0.000003006 25 6 0.000005081 0.000000466 -0.000004731 26 6 0.000003096 -0.000001628 -0.000000998 27 6 0.000008809 -0.000002024 -0.000002259 28 6 -0.000009458 0.000003568 0.000010164 29 6 0.000007825 0.000000063 -0.000000411 30 6 -0.000003624 0.000011050 -0.000017596 31 6 0.000004835 -0.000002036 -0.000003523 32 1 -0.000012311 -0.000001344 0.000002570 33 1 0.000012791 -0.000005183 0.000010247 34 1 -0.000001453 -0.000000314 0.000007948 35 1 0.000001967 -0.000001671 -0.000000724 36 1 -0.000003846 -0.000001398 -0.000005991 37 1 0.000005208 -0.000006586 -0.000001808 38 1 -0.000002313 -0.000000699 -0.000008669 39 1 -0.000009233 0.000004058 0.000003329 40 1 0.000000077 -0.000002350 0.000010495 41 1 -0.000004417 0.000004345 -0.000003804 42 1 -0.000001790 -0.000002669 0.000007079 43 1 0.000008882 -0.000009120 0.000008220 44 1 0.000012425 0.000002185 0.000002154 45 1 -0.000006020 0.000001015 -0.000003425 46 1 -0.000004680 0.000001393 -0.000005009 47 1 0.000007787 0.000001608 -0.000002061 48 1 0.000004786 -0.000001956 0.000004570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021789 RMS 0.000006763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017589 RMS 0.000004001 Search for a local minimum. Step number 41 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= 1.61D-08 DEPred=-5.54D-10 R=-2.90D+01 Trust test=-2.90D+01 RLast= 1.95D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00000 0.00163 0.00199 0.00306 0.00603 Eigenvalues --- 0.00664 0.00801 0.01114 0.01367 0.01624 Eigenvalues --- 0.01674 0.01836 0.01894 0.01994 0.02112 Eigenvalues --- 0.02153 0.02157 0.02179 0.02187 0.02192 Eigenvalues --- 0.02203 0.02226 0.02240 0.02256 0.02268 Eigenvalues --- 0.02287 0.02323 0.02353 0.02420 0.02481 Eigenvalues --- 0.02530 0.02603 0.03606 0.04274 0.04670 Eigenvalues --- 0.04803 0.04896 0.05407 0.05418 0.05599 Eigenvalues --- 0.05729 0.05760 0.05981 0.06432 0.07114 Eigenvalues --- 0.07544 0.08205 0.08715 0.09414 0.12498 Eigenvalues --- 0.14362 0.15296 0.15747 0.15965 0.15984 Eigenvalues --- 0.15997 0.16004 0.16008 0.16022 0.16032 Eigenvalues --- 0.16052 0.16114 0.16189 0.17028 0.17336 Eigenvalues --- 0.18995 0.19567 0.21888 0.22029 0.22371 Eigenvalues --- 0.22723 0.22981 0.23144 0.23432 0.23805 Eigenvalues --- 0.24199 0.24439 0.24834 0.24972 0.25010 Eigenvalues --- 0.25016 0.25506 0.25825 0.25961 0.27936 Eigenvalues --- 0.28243 0.28429 0.29464 0.30352 0.31476 Eigenvalues --- 0.32381 0.34841 0.35684 0.37458 0.38119 Eigenvalues --- 0.38722 0.39338 0.41154 0.42613 0.43004 Eigenvalues --- 0.44068 0.44107 0.45060 0.45742 0.46192 Eigenvalues --- 0.46837 0.47060 0.47143 0.47498 0.47801 Eigenvalues --- 0.48113 0.48554 0.49354 0.49697 0.50017 Eigenvalues --- 0.50483 0.51202 0.51824 0.52777 0.53876 Eigenvalues --- 0.54490 0.54990 0.56975 0.58166 0.59666 Eigenvalues --- 0.61989 0.62276 0.63773 0.64285 0.64661 Eigenvalues --- 0.65110 0.66714 0.67815 0.68114 0.73105 Eigenvalues --- 0.79085 0.90365 1.38661 Eigenvalue 1 is 1.87D-08 Eigenvector: D75 D76 D73 D74 D6 1 0.40853 0.39864 0.37776 0.36787 -0.25152 D7 D5 D67 D65 D63 1 -0.25062 -0.24613 0.15577 0.15560 0.15136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.27988379D-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=T Rises=F RFO-DIIS coefs: 0.00103 0.83544 0.16352 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049636 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27793 -0.00001 -0.00004 -0.00000 -0.00005 3.27788 R2 3.23836 -0.00000 -0.00001 -0.00001 -0.00001 3.23835 R3 2.56657 0.00001 0.00003 -0.00000 0.00003 2.56660 R4 2.53119 0.00001 0.00002 0.00000 0.00002 2.53122 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83136 0.00001 0.00001 -0.00000 0.00001 1.83137 R7 2.54716 0.00000 0.00002 -0.00000 0.00001 2.54717 R8 2.54390 0.00001 0.00002 -0.00000 0.00002 2.54392 R9 2.71737 0.00001 0.00001 0.00000 0.00001 2.71738 R10 2.49111 0.00000 0.00001 0.00000 0.00001 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48334 -0.00001 -0.00002 0.00000 -0.00002 2.48332 R13 2.45686 0.00001 0.00001 -0.00000 0.00001 2.45687 R14 2.60015 -0.00000 -0.00002 -0.00000 -0.00002 2.60013 R15 2.18951 -0.00001 -0.00001 0.00000 -0.00001 2.18950 R16 2.03513 -0.00001 -0.00003 -0.00000 -0.00003 2.03510 R17 2.03638 -0.00002 -0.00004 -0.00000 -0.00004 2.03633 R18 2.92364 0.00001 0.00003 -0.00001 0.00002 2.92366 R19 2.05487 -0.00001 -0.00002 -0.00001 -0.00003 2.05484 R20 2.05565 -0.00000 -0.00001 -0.00000 -0.00001 2.05564 R21 2.95113 0.00000 0.00002 -0.00000 0.00002 2.95114 R22 2.86662 0.00000 0.00000 -0.00001 -0.00001 2.86661 R23 2.88939 -0.00000 -0.00001 -0.00001 -0.00001 2.88938 R24 2.83255 0.00001 0.00003 0.00000 0.00003 2.83258 R25 2.06075 -0.00000 -0.00001 0.00000 -0.00001 2.06074 R26 2.05593 -0.00001 -0.00002 0.00000 -0.00002 2.05591 R27 2.05754 -0.00001 -0.00002 -0.00000 -0.00002 2.05752 R28 2.05706 -0.00001 -0.00001 -0.00000 -0.00002 2.05704 R29 2.58319 0.00001 0.00003 -0.00000 0.00002 2.58322 R30 2.03335 -0.00000 -0.00001 -0.00000 -0.00001 2.03334 R31 2.77038 0.00001 0.00002 -0.00000 0.00002 2.77040 R32 2.69878 0.00000 0.00001 -0.00000 0.00000 2.69879 R33 2.64110 0.00000 0.00001 -0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 0.00000 -0.00000 2.61006 R36 2.04340 -0.00001 -0.00002 -0.00000 -0.00002 2.04337 R37 2.64154 -0.00000 -0.00001 -0.00000 -0.00001 2.64153 R38 2.04159 -0.00001 -0.00002 -0.00000 -0.00002 2.04157 R39 2.63946 -0.00000 -0.00001 0.00000 -0.00001 2.63946 R40 2.61240 -0.00001 -0.00001 0.00000 -0.00001 2.61238 R41 2.04168 -0.00001 -0.00003 -0.00000 -0.00003 2.04165 R42 2.04079 -0.00001 -0.00003 -0.00000 -0.00003 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00001 -0.00000 0.00000 2.62574 R45 2.61306 -0.00001 -0.00002 0.00000 -0.00002 2.61305 R46 2.03740 -0.00001 -0.00002 -0.00000 -0.00002 2.03738 R47 2.61277 -0.00000 -0.00001 0.00000 -0.00001 2.61276 R48 2.62204 -0.00000 -0.00001 -0.00000 -0.00001 2.62203 R49 2.04023 -0.00001 -0.00002 -0.00000 -0.00002 2.04021 R50 2.60773 0.00000 0.00001 -0.00000 0.00001 2.60774 R51 2.04092 -0.00001 -0.00004 -0.00000 -0.00004 2.04088 A1 1.56065 0.00001 0.00002 0.00000 0.00002 1.56068 A2 1.86477 -0.00000 -0.00003 0.00000 -0.00003 1.86474 A3 1.91595 0.00001 0.00001 0.00000 0.00001 1.91596 A4 2.11970 -0.00001 -0.00002 -0.00001 -0.00003 2.11967 A5 2.24492 0.00001 -0.00002 0.00001 -0.00001 2.24492 A6 1.78094 -0.00001 -0.00002 -0.00000 -0.00002 1.78092 A7 1.78367 0.00000 0.00001 -0.00000 0.00001 1.78368 A8 1.95956 0.00000 0.00001 -0.00000 0.00001 1.95957 A9 2.01600 0.00000 0.00001 0.00000 0.00001 2.01601 A10 2.11953 -0.00000 -0.00002 -0.00000 -0.00002 2.11951 A11 2.14762 0.00000 0.00001 -0.00000 0.00001 2.14763 A12 1.92817 -0.00000 -0.00001 0.00000 -0.00001 1.92816 A13 2.13675 0.00000 -0.00002 0.00000 -0.00001 2.13674 A14 2.21822 0.00000 0.00003 -0.00000 0.00002 2.21824 A15 1.97400 0.00001 0.00006 -0.00001 0.00005 1.97405 A16 1.88681 -0.00001 -0.00011 0.00001 -0.00010 1.88671 A17 1.87845 -0.00000 0.00008 -0.00001 0.00007 1.87851 A18 1.92568 0.00001 0.00000 0.00001 0.00001 1.92570 A19 1.89643 -0.00001 0.00000 0.00000 0.00000 1.89643 A20 1.90083 0.00000 -0.00004 0.00001 -0.00003 1.90080 A21 1.92031 0.00000 0.00007 -0.00000 0.00007 1.92038 A22 1.92723 -0.00000 -0.00004 0.00000 -0.00004 1.92719 A23 1.86251 -0.00000 0.00000 -0.00001 -0.00000 1.86251 A24 1.90330 -0.00000 -0.00003 0.00000 -0.00002 1.90328 A25 1.93793 0.00000 -0.00002 0.00000 -0.00002 1.93791 A26 1.91248 -0.00000 0.00002 -0.00000 0.00002 1.91250 A27 1.93824 -0.00001 -0.00003 0.00000 -0.00002 1.93822 A28 1.91925 0.00000 0.00001 0.00001 0.00003 1.91927 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91682 0.00000 0.00003 -0.00001 0.00002 1.91684 A31 1.91404 0.00000 -0.00001 -0.00000 -0.00001 1.91403 A32 1.89515 -0.00000 -0.00001 -0.00000 -0.00001 1.89514 A33 1.91369 0.00001 0.00003 0.00001 0.00004 1.91373 A34 1.93111 0.00000 0.00001 0.00000 0.00001 1.93112 A35 1.92710 -0.00000 -0.00002 0.00001 -0.00001 1.92708 A36 1.90101 -0.00000 -0.00001 -0.00001 -0.00002 1.90099 A37 1.89444 -0.00000 -0.00003 -0.00001 -0.00003 1.89441 A38 1.89586 0.00000 0.00001 0.00000 0.00001 1.89587 A39 1.98504 -0.00000 -0.00001 -0.00000 -0.00001 1.98503 A40 2.14222 -0.00001 -0.00004 -0.00001 -0.00006 2.14216 A41 2.15591 0.00001 0.00005 0.00001 0.00007 2.15597 A42 1.92918 -0.00000 -0.00002 -0.00000 -0.00002 1.92916 A43 2.11102 -0.00000 -0.00004 0.00000 -0.00004 2.11098 A44 2.24264 0.00001 0.00006 0.00000 0.00006 2.24269 A45 1.99028 -0.00000 -0.00000 0.00000 -0.00000 1.99028 A46 2.08533 0.00000 -0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00001 -0.00000 0.00000 2.20752 A48 2.11672 0.00000 0.00001 -0.00000 0.00001 2.11673 A49 2.09138 0.00000 0.00001 0.00000 0.00001 2.09139 A50 2.07508 -0.00000 -0.00002 0.00000 -0.00002 2.07506 A51 2.10857 0.00000 0.00001 0.00000 0.00001 2.10858 A52 2.09493 0.00000 0.00002 -0.00000 0.00002 2.09496 A53 2.07950 -0.00000 -0.00004 -0.00000 -0.00004 2.07946 A54 2.09217 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-0.95318 -0.00000 -0.00019 -0.00001 -0.00020 -0.95338 D7 -3.03048 0.00000 -0.00019 -0.00001 -0.00020 -3.03068 D8 0.00641 -0.00000 0.00002 0.00001 0.00003 0.00644 D9 3.07676 -0.00000 -0.00039 0.00004 -0.00035 3.07641 D10 -0.00872 0.00000 -0.00001 -0.00001 -0.00002 -0.00874 D11 -3.14108 0.00000 -0.00001 -0.00001 -0.00002 -3.14110 D12 -3.07250 0.00001 0.00044 -0.00004 0.00040 -3.07210 D13 0.07832 0.00000 0.00044 -0.00004 0.00040 0.07872 D14 -1.41164 0.00000 0.00057 -0.00006 0.00052 -1.41112 D15 2.73395 -0.00000 0.00061 -0.00007 0.00054 2.73449 D16 0.68330 0.00000 0.00067 -0.00007 0.00059 0.68390 D17 1.64411 0.00000 0.00008 -0.00002 0.00005 1.64417 D18 -0.49349 -0.00000 0.00011 -0.00004 0.00008 -0.49341 D19 -2.54413 0.00000 0.00017 -0.00004 0.00013 -2.54400 D20 -0.00231 -0.00000 -0.00003 -0.00001 -0.00004 -0.00235 D21 3.13093 0.00000 -0.00005 0.00000 -0.00005 3.13087 D22 -0.00267 0.00000 0.00002 0.00000 0.00003 -0.00264 D23 -3.13576 0.00000 0.00005 -0.00001 0.00004 -3.13572 D24 0.00668 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3.08625 -0.00000 0.00000 0.00010 0.00010 3.08635 D61 -1.09975 -0.00000 0.00001 0.00010 0.00011 -1.09964 D62 0.99971 -0.00000 0.00002 0.00010 0.00012 0.99983 D63 2.30224 0.00000 0.00042 0.00008 0.00050 2.30274 D64 -0.84509 -0.00000 0.00014 0.00009 0.00023 -0.84486 D65 -1.84296 0.00000 0.00042 0.00008 0.00051 -1.84246 D66 1.29289 -0.00000 0.00014 0.00009 0.00023 1.29312 D67 0.24988 0.00000 0.00042 0.00007 0.00049 0.25037 D68 -2.89746 -0.00000 0.00014 0.00008 0.00022 -2.89724 D69 -0.01067 0.00000 0.00007 -0.00001 0.00006 -0.01061 D70 -3.14019 0.00000 0.00003 -0.00001 0.00002 -3.14018 D71 3.10263 -0.00000 -0.00002 0.00001 -0.00001 3.10263 D72 -0.02689 -0.00000 -0.00005 0.00000 -0.00005 -0.02694 D73 2.87982 -0.00000 0.00029 -0.00002 0.00027 2.88009 D74 -0.26246 0.00000 0.00038 -0.00003 0.00035 -0.26211 D75 -0.27443 -0.00000 0.00033 -0.00002 0.00031 -0.27412 D76 2.86647 0.00000 0.00042 -0.00003 0.00039 2.86686 D77 3.12992 0.00000 0.00014 -0.00001 0.00013 3.13005 D78 -0.03232 0.00000 0.00015 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0.00005 3.13901 D97 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D98 -3.13378 -0.00000 0.00001 -0.00001 0.00000 -3.13378 D99 3.13925 0.00000 -0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 -0.00000 0.00001 -0.00001 -0.00000 0.00540 D101 3.13455 -0.00000 0.00002 -0.00000 0.00002 3.13456 D102 -0.01712 0.00000 0.00005 0.00000 0.00006 -0.01706 D103 -0.00496 0.00000 0.00001 -0.00001 0.00000 -0.00496 D104 3.12656 0.00000 0.00004 0.00000 0.00004 3.12659 D105 0.03262 -0.00000 -0.00005 0.00002 -0.00003 0.03258 D106 -3.13462 0.00000 -0.00000 0.00001 0.00000 -3.13462 D107 -3.11110 -0.00000 -0.00004 0.00002 -0.00002 -3.11112 D108 0.00484 -0.00000 0.00001 0.00001 0.00002 0.00486 D109 -3.13944 -0.00000 -0.00002 -0.00000 -0.00003 -3.13947 D110 -0.00045 -0.00000 -0.00002 0.00000 -0.00002 -0.00047 D111 0.01233 -0.00000 -0.00006 -0.00001 -0.00007 0.01227 D112 -3.13186 -0.00000 -0.00005 -0.00001 -0.00006 -3.13192 D113 -3.13800 0.00000 0.00002 0.00000 0.00003 -3.13798 D114 -0.00502 0.00000 0.00007 0.00002 0.00009 -0.00493 D115 0.00619 0.00000 0.00002 0.00000 0.00002 0.00621 D116 3.13918 0.00000 0.00006 0.00001 0.00008 3.13925 D117 -0.00627 0.00000 -0.00000 0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 0.00000 3.12993 D119 -3.13911 -0.00000 -0.00005 -0.00001 -0.00006 -3.13917 D120 -0.00290 -0.00000 -0.00004 -0.00001 -0.00006 -0.00296 D121 3.11707 0.00000 0.00003 -0.00002 0.00002 3.11709 D122 0.00084 -0.00000 -0.00001 -0.00000 -0.00002 0.00082 D123 -0.01927 0.00000 0.00003 -0.00001 0.00002 -0.01925 D124 -3.13550 -0.00000 -0.00002 -0.00000 -0.00002 -3.13552 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002601 0.000006 NO RMS Displacement 0.000496 0.000004 NO Predicted change in Energy=-1.629198D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904989 8.064275 6.675690 2 9 0 -1.752091 11.004192 3.035835 3 9 0 2.296350 9.258788 -0.100003 4 8 0 1.182299 8.323122 4.443781 5 7 0 1.088846 11.261570 5.002157 6 7 0 2.345359 11.047057 5.440340 7 7 0 2.230143 12.965992 4.247742 8 7 0 -0.469173 7.321272 6.504813 9 7 0 3.560754 4.031807 12.060166 10 6 0 2.985790 12.095793 4.963088 11 6 0 1.043335 12.403360 4.290499 12 6 0 0.041191 10.303156 5.229385 13 6 0 0.060697 9.131451 4.219264 14 6 0 -1.251240 8.299385 4.378406 15 6 0 -1.236355 7.070975 3.468129 16 6 0 -1.416647 7.872525 5.805726 17 6 0 -2.172756 7.350943 8.051053 18 6 0 -0.872581 7.022502 7.785901 19 6 0 2.813047 4.542541 11.337312 20 6 0 0.073910 6.393680 8.712179 21 6 0 -0.174332 6.353349 10.086978 22 6 0 0.717568 5.746453 10.949452 23 6 0 1.888253 5.170089 10.448203 24 6 0 2.150174 5.213535 9.076928 25 6 0 1.249483 5.820062 8.221386 26 6 0 0.169085 9.642184 2.795000 27 6 0 1.207108 9.217003 1.972999 28 6 0 1.289312 9.684017 0.674085 29 6 0 0.369502 10.570363 0.144975 30 6 0 -0.666680 11.007032 0.957902 31 6 0 -0.744662 10.537897 2.253321 32 1 0 4.037208 12.242260 5.144311 33 1 0 0.133724 12.770109 3.844087 34 1 0 1.064407 7.914942 5.314803 35 1 0 -2.087820 8.945200 4.109635 36 1 0 -2.732563 7.191875 8.956084 37 1 0 -1.064007 6.817235 10.490103 38 1 0 0.522203 5.721188 12.011694 39 1 0 3.056711 4.769603 8.691743 40 1 0 1.444410 5.849634 7.159612 41 1 0 1.945732 8.532854 2.358681 42 1 0 0.472494 10.911519 -0.874148 43 1 0 -1.409193 11.707116 0.604444 44 1 0 -0.911014 10.826169 5.183061 45 1 0 0.174123 9.901068 6.231361 46 1 0 -0.369839 6.455003 3.699080 47 1 0 -2.138605 6.477988 3.608794 48 1 0 -1.178033 7.372877 2.423922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818800 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664155 4.216763 4.771012 0.000000 5 N 5.382763 3.464619 5.612596 2.992490 0.000000 6 N 6.163541 4.751061 5.822001 3.125006 1.347905 7 N 7.502756 4.601692 5.714072 4.763681 2.185579 8 N 2.552342 5.219539 7.417930 2.824698 4.495704 9 N 9.330552 12.580898 13.296230 9.059898 10.401697 10 C 7.340806 5.230049 5.844553 4.213705 2.072644 11 C 6.332935 3.368421 5.543905 4.085481 1.346184 12 C 3.972954 2.918728 5.880376 2.416575 1.437975 13 C 3.996022 2.862492 4.865226 1.400640 2.491469 14 C 2.840366 3.060935 5.793271 2.434532 3.826174 15 C 3.749591 3.990370 5.477052 2.893035 5.031987 16 C 1.734580 4.194300 7.112363 2.968577 4.290553 17 C 1.713660 6.218971 9.489599 5.021348 5.935219 18 C 2.539398 6.260233 8.788093 4.133269 5.437475 19 C 8.174917 11.467691 12.382331 8.029502 9.394276 20 C 3.976432 7.537372 9.529041 4.813574 6.204089 21 C 4.692616 8.592921 10.877519 6.129121 7.179253 22 C 6.063023 9.816739 11.701260 7.012770 8.119402 23 C 6.751543 10.110987 11.320276 6.818582 8.210031 24 C 6.280711 9.233319 10.030030 5.663247 7.369458 25 C 4.968431 7.923042 9.064562 4.532122 6.324497 26 C 5.196103 2.367274 3.612933 2.342009 2.887891 27 C 6.352435 3.616701 2.342121 2.627623 3.656506 28 C 7.498999 4.070732 1.339461 4.009251 4.610972 29 C 7.723537 3.611986 2.343712 4.918381 4.958573 30 C 6.809034 2.344340 3.599315 4.772154 4.416181 31 C 5.508464 1.358188 4.052407 3.662857 3.382537 32 H 8.245895 6.284462 6.279690 4.899071 3.110434 33 H 6.276674 2.707034 5.706327 4.608127 2.128161 34 H 4.198859 4.761283 5.713469 0.969118 3.361290 35 H 2.833449 2.346318 6.086078 3.345491 4.031547 36 H 2.447654 7.109461 10.562898 6.080028 6.840989 37 H 4.415209 8.577306 11.375567 6.623564 7.382713 38 H 6.760816 10.660609 12.741876 8.029887 8.952683 39 H 7.103605 9.694533 9.900794 5.846888 7.722123 40 H 4.904701 7.334346 8.065367 3.682742 5.836960 41 H 6.510425 4.498883 2.587477 2.230350 3.894626 42 H 8.747242 4.499482 2.580169 5.956844 5.918900 43 H 7.236555 2.554083 4.496844 5.736528 5.077261 44 H 3.719132 2.312938 6.376098 3.345704 2.054687 45 H 3.612778 3.890831 6.708393 2.588779 2.049056 46 H 4.228114 4.800587 5.422436 2.540389 5.189303 47 H 3.536877 4.578668 6.415361 3.889745 5.936376 48 H 4.640899 3.726986 4.690223 3.248686 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789172 6.651582 0.000000 9 N 9.721780 11.942535 7.610705 0.000000 10 C 1.318245 1.356455 6.091777 10.757646 0.000000 11 C 2.203852 1.314114 5.746172 11.695641 2.078487 12 C 2.430449 3.584108 3.283112 9.918503 3.457618 13 C 3.221840 4.405793 2.963317 9.986816 4.230457 14 C 4.648970 5.823600 2.467781 10.018829 5.719002 15 C 5.703290 6.882996 3.142080 10.299121 6.731285 16 C 4.935975 6.455215 1.300119 8.868125 6.158529 17 C 6.394564 8.085757 2.300855 7.743564 7.658964 18 C 5.661611 7.580933 1.375931 6.846025 6.970910 19 C 8.792140 11.025258 6.468953 1.158634 9.884947 20 C 6.125220 8.232608 2.455164 5.380106 7.419489 21 C 7.069016 9.143590 3.722326 4.820154 8.319633 22 C 7.816420 9.966070 4.862429 3.501057 9.016402 23 C 7.734752 9.966881 5.073004 2.586768 8.902609 24 C 6.876979 9.133894 4.233121 3.505128 8.061477 25 C 6.021349 8.235039 2.855527 4.824526 7.281214 26 C 3.702386 4.172064 4.422298 11.350023 4.319100 27 C 4.082544 4.502885 5.190477 11.583472 4.515724 28 C 5.068560 4.942423 6.532398 12.913162 5.204829 29 C 5.672049 5.102325 7.190794 13.960966 5.690880 30 C 5.400577 4.801266 6.662737 13.776256 5.528784 31 C 4.468173 4.326988 5.338330 12.531561 4.866842 32 H 2.092485 2.143154 6.809887 10.745585 1.076927 33 H 3.226184 2.143893 6.093667 12.474229 3.137060 34 H 3.386258 5.292511 2.029885 8.173763 4.614644 35 H 5.083469 5.901749 3.315726 10.920565 6.032921 36 H 7.280672 8.951948 3.338923 7.695920 8.525960 37 H 7.417229 9.360861 4.060840 5.622466 8.649389 38 H 8.652830 10.755612 5.819693 3.476945 9.817723 39 H 7.105214 9.360190 4.870887 3.484921 8.220764 40 H 5.548046 7.729096 2.501256 5.639045 6.798167 41 H 3.997191 4.827230 4.948749 10.816031 4.534224 42 H 6.587772 5.791713 8.259884 14.972115 6.464710 43 H 6.157778 5.301240 7.411722 14.657567 6.201993 44 H 3.273981 3.914145 3.771811 10.651508 4.104317 45 H 2.579394 4.189955 2.672818 8.938258 3.785606 46 H 5.611706 7.032348 2.938099 9.551397 6.684046 47 H 6.658595 7.847828 3.447471 10.482946 7.723553 48 H 5.917150 6.798891 4.142320 11.246156 6.789014 11 12 13 14 15 11 C 0.000000 12 C 2.509314 0.000000 13 C 3.417022 1.547132 0.000000 14 C 4.702703 2.531727 1.561678 0.000000 15 C 5.857270 3.896298 2.547962 1.528992 0.000000 16 C 5.373629 2.892305 2.506851 1.498937 2.477771 17 C 7.071911 4.645313 4.779240 3.903469 4.685982 18 C 6.696432 4.258338 4.247302 3.658529 4.333340 19 C 10.704295 8.841642 8.905062 8.891495 9.204058 20 C 7.523782 5.235926 5.261354 4.916231 5.447530 21 C 8.466671 6.264474 6.496396 6.126548 6.741813 22 C 9.421369 7.344398 7.562084 7.319311 7.844894 23 C 9.536845 7.549574 7.604737 7.516072 7.880227 24 C 8.707961 6.719794 6.581252 6.570251 6.810087 25 C 7.670345 5.523602 5.328743 5.212405 5.507961 26 C 3.259590 2.525762 1.516945 2.515473 3.006573 27 C 3.943412 3.625347 2.523347 3.559702 3.579296 28 C 4.531422 4.763601 3.792508 4.700383 4.584066 29 C 4.582500 5.102001 4.331935 5.070117 5.086044 30 C 3.997510 4.386581 3.831888 4.401467 4.703011 31 C 3.290438 3.087010 2.547867 3.127866 3.706355 32 H 3.117406 4.442467 5.132785 6.640824 7.573786 33 H 1.077580 2.830807 3.658678 4.710732 5.873550 34 H 4.603862 2.599584 1.920295 2.527223 3.068548 35 H 4.668588 2.762349 2.159360 1.090496 2.156210 36 H 7.948879 5.591249 5.831100 4.937210 5.689544 37 H 8.607019 6.406892 6.778199 6.291635 7.028671 38 H 10.224473 8.199117 8.518500 8.249805 8.826491 39 H 9.038744 7.190375 6.928556 7.044337 7.142330 40 H 7.165473 5.052590 4.618510 4.582894 4.722841 41 H 4.418943 3.873266 2.715408 3.788723 3.673370 42 H 5.406017 6.148922 5.411198 6.114231 6.043617 43 H 4.481813 5.046265 4.675633 5.087275 5.452006 44 H 2.665273 1.087374 2.178347 2.673548 4.141053 45 H 3.283891 1.087797 2.157246 2.833811 4.199324 46 H 6.142458 4.161618 2.760313 2.154089 1.087939 47 H 6.760141 4.691453 3.500067 2.167304 1.088795 48 H 5.807267 4.235996 2.801836 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718649 6.598852 5.687405 0.000000 20 C 3.585556 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022232 2.496052 3.710362 1.397613 22 C 5.960954 4.396484 3.763632 2.447626 2.416317 23 C 6.306990 5.195599 4.259283 1.428137 2.793349 24 C 5.522065 4.930381 3.751821 2.449279 2.415918 25 C 4.142013 3.752910 2.477634 3.712921 1.397100 26 C 3.835454 6.193553 5.732093 10.294075 6.750914 27 C 4.835443 7.200583 6.552158 10.588672 7.394040 28 C 6.077619 8.476367 7.895275 11.935700 8.770089 29 C 6.520181 8.906953 8.515506 12.945036 9.535672 30 C 5.821424 8.120840 7.908252 12.713390 9.053193 31 C 4.491698 6.768296 6.556204 11.450785 7.717606 32 H 7.019728 8.422457 7.637402 9.956782 7.914752 33 H 5.498909 7.237801 7.041700 11.446399 8.022515 34 H 2.529512 4.276024 3.264153 7.120494 3.851945 35 H 2.116088 4.252487 4.323020 9.779633 5.689177 36 H 3.481333 1.075996 2.203985 6.591131 2.927951 37 H 4.814705 2.731874 2.718729 4.574226 2.152968 38 H 6.848462 5.060196 4.636396 2.663075 3.397059 39 H 6.161830 5.866952 4.619030 2.666452 3.396343 40 H 3.756427 4.016527 2.671387 4.586374 2.141196 41 H 4.860427 7.124743 6.299109 9.863602 6.960368 42 H 7.577932 9.966657 9.588020 13.970033 10.605065 43 H 6.462002 8.660904 8.591093 13.577661 9.806506 44 H 3.060619 4.679163 4.609136 9.551304 5.750800 45 H 2.612795 3.914365 3.434869 7.858019 4.297240 46 H 2.746476 4.795090 4.156550 8.492988 5.033074 47 H 2.700457 4.527348 4.398583 9.380554 5.562991 48 H 3.426833 5.714417 5.382089 10.167991 6.486013 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006705 9.053874 9.029213 7.937270 6.724697 27 C 8.714674 9.636445 9.416504 8.208711 7.112197 28 C 10.091489 11.018823 10.782747 9.556885 8.479003 29 C 10.813066 11.837566 11.731414 10.566276 9.411066 30 C 10.258617 11.376331 11.430809 10.364259 9.128776 31 C 8.899546 10.035873 10.144048 9.126364 7.864630 32 H 8.766202 9.322831 9.097521 8.272203 7.647512 33 H 8.957868 10.007938 10.220226 9.410128 8.289079 34 H 5.171721 6.047471 5.879178 4.757107 3.587618 35 H 6.790270 8.055139 8.380815 7.520633 6.149031 36 H 2.920034 4.238651 5.259846 5.269683 4.275318 37 H 1.081306 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080353 2.148094 3.394238 3.860718 39 H 3.859348 3.394566 2.147285 1.080395 2.142608 40 H 3.382828 3.860289 3.387271 2.139819 1.079924 41 H 8.304908 9.114481 8.760814 7.496300 6.497332 42 H 11.888717 12.904862 12.773567 11.589027 10.452530 43 H 10.959295 12.127316 12.268066 11.252496 9.987181 44 H 6.678115 7.855384 8.218811 7.485635 6.241817 45 H 5.251049 6.310035 6.565224 5.828807 4.665963 46 H 6.391697 7.365621 7.231918 6.067368 4.845266 47 H 6.770581 7.910633 8.043860 7.063494 5.760904 48 H 7.795466 8.883874 8.868115 7.746109 6.474153 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783112 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712959 2.384856 1.379956 32 H 5.219390 5.217170 5.837675 6.421889 6.417037 33 H 3.299356 4.156643 4.572555 4.310210 3.475507 34 H 3.183453 3.589343 4.971566 5.853314 5.616073 35 H 2.703271 3.936451 4.873795 4.939446 4.025446 36 H 7.237578 8.269560 9.538226 9.933410 9.099133 37 H 8.289479 9.135530 10.493368 11.097865 10.419939 38 H 10.022292 10.652005 12.034693 12.820173 12.310154 39 H 8.176308 8.266917 9.568594 10.673198 10.610441 40 H 5.921126 6.188412 7.535822 8.523254 8.337666 41 H 2.139500 1.078135 2.143344 3.396533 3.861145 42 H 3.894344 3.393713 2.137985 1.079632 2.159455 43 H 3.399035 3.862465 3.373383 2.160342 1.079988 44 H 2.875982 4.168975 5.145562 5.204563 4.236081 45 H 3.446103 4.434935 5.672219 6.126192 5.453391 46 H 3.356475 3.618669 4.725453 5.487666 5.321950 47 H 3.999979 4.622967 5.535499 5.919137 5.450324 48 H 2.664991 3.048447 3.806716 4.220472 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.841999 0.000000 33 H 2.878345 4.148058 0.000000 34 H 4.418744 5.252837 5.157696 0.000000 35 H 2.790459 7.032576 4.431219 3.528512 0.000000 36 H 7.750784 9.266380 8.091033 5.310248 5.194026 37 H 9.043777 9.166831 9.002266 5.702529 6.803440 38 H 10.955888 10.101514 10.795740 7.067877 8.924629 39 H 9.443354 8.329842 9.800598 5.026545 8.055900 40 H 7.130466 7.186774 7.784830 2.795214 5.600138 41 H 3.357010 5.088585 4.841914 3.145983 4.416494 42 H 3.376702 7.120386 5.082407 6.901663 5.937989 43 H 2.127785 7.110559 3.742437 6.533511 4.513876 44 H 2.948585 5.147010 2.581324 3.520637 2.464784 45 H 4.132133 4.646104 3.732573 2.361648 3.245271 46 H 4.347498 7.416407 6.336811 2.607497 3.053047 47 H 4.501472 8.586344 6.694000 3.903150 2.518046 48 H 3.199104 7.636108 5.733035 3.698589 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297313 0.000000 38 H 4.700337 2.456139 0.000000 39 H 6.281160 4.940366 4.283844 0.000000 40 H 4.740889 4.280255 4.940613 2.472530 0.000000 41 H 8.198195 8.838660 10.154435 7.450101 5.522675 42 H 10.988248 12.176625 13.891973 11.657940 9.545083 43 H 9.585854 11.034326 13.026395 11.553259 9.242477 44 H 5.546336 6.652793 8.645528 8.045849 5.849844 45 H 4.817952 5.401840 7.141765 6.379242 4.346194 46 H 5.810468 6.836013 8.392482 6.285578 3.953891 47 H 5.427332 6.972967 8.846545 7.466341 5.083418 48 H 6.717028 8.086100 9.876449 7.999729 5.623543 41 42 43 44 45 41 H 0.000000 42 H 4.275472 0.000000 43 H 4.940527 2.521896 0.000000 44 H 4.625734 6.213788 4.689134 0.000000 45 H 4.473059 7.183195 6.118079 1.769821 0.000000 46 H 3.387626 6.440845 6.183989 4.647813 4.310882 47 H 4.739944 6.824281 6.074697 4.784556 4.893265 48 H 3.332823 5.111115 4.706332 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766833 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395156 0.0704339 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3124313999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2726287900 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000197 -0.000196 0.000239 Rot= 1.000000 0.000008 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000870 -0.000002043 -0.000001914 2 9 0.000000715 -0.000001028 -0.000001106 3 9 0.000002314 0.000001769 0.000001033 4 8 0.000000461 0.000000453 0.000000043 5 7 -0.000000442 -0.000000376 0.000001123 6 7 -0.000001763 0.000001837 0.000001196 7 7 -0.000000809 0.000001292 0.000002337 8 7 -0.000000415 -0.000002379 -0.000000679 9 7 -0.000000217 0.000000744 0.000001202 10 6 -0.000000459 0.000001204 0.000001473 11 6 -0.000001762 -0.000000288 0.000000995 12 6 -0.000001080 -0.000000078 -0.000000660 13 6 0.000001192 0.000000614 0.000000334 14 6 0.000000930 -0.000001629 -0.000000380 15 6 0.000002012 -0.000000722 -0.000001126 16 6 0.000000112 0.000001237 -0.000000540 17 6 0.000000133 -0.000001713 -0.000002060 18 6 -0.000000360 0.000000082 -0.000000487 19 6 -0.000002744 -0.000000545 0.000000422 20 6 -0.000000759 -0.000000378 0.000000122 21 6 -0.000001059 -0.000001153 -0.000001167 22 6 -0.000001179 -0.000000646 -0.000000594 23 6 -0.000000512 0.000000526 0.000000214 24 6 -0.000000537 0.000000518 0.000000538 25 6 0.000000064 -0.000000268 0.000000221 26 6 -0.000000214 0.000001154 -0.000000661 27 6 0.000001170 0.000001179 -0.000000028 28 6 0.000002475 0.000000880 0.000000519 29 6 0.000001137 0.000000983 0.000000832 30 6 0.000001429 -0.000000199 0.000000100 31 6 0.000000298 0.000000153 0.000000429 32 1 -0.000001482 0.000001733 0.000002322 33 1 -0.000001476 0.000000215 0.000000360 34 1 0.000000643 -0.000000019 0.000001583 35 1 -0.000000198 -0.000000322 -0.000001229 36 1 -0.000001386 -0.000001939 -0.000001448 37 1 -0.000001980 -0.000001361 -0.000000863 38 1 -0.000001999 -0.000000886 -0.000000141 39 1 0.000000381 0.000000632 0.000000740 40 1 0.000000304 0.000000215 -0.000000049 41 1 0.000001858 0.000000847 0.000000929 42 1 0.000002117 0.000001243 -0.000000164 43 1 0.000000762 0.000000175 -0.000000642 44 1 -0.000001173 -0.000000711 -0.000000181 45 1 -0.000000854 0.000000099 0.000000545 46 1 0.000001932 -0.000000017 -0.000000467 47 1 0.000001330 -0.000001101 -0.000001571 48 1 0.000001958 0.000000016 -0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002744 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001786 RMS 0.000000303 Search for a local minimum. Step number 42 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -1.62D-08 DEPred=-1.63D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.87D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00000 0.00196 0.00256 0.00415 0.00689 Eigenvalues --- 0.00701 0.00914 0.01115 0.01394 0.01571 Eigenvalues --- 0.01766 0.01786 0.01858 0.02012 0.02121 Eigenvalues --- 0.02152 0.02157 0.02184 0.02188 0.02190 Eigenvalues --- 0.02204 0.02233 0.02237 0.02264 0.02275 Eigenvalues --- 0.02304 0.02321 0.02349 0.02418 0.02467 Eigenvalues --- 0.02531 0.02772 0.03664 0.03809 0.04674 Eigenvalues --- 0.04813 0.04872 0.05197 0.05431 0.05606 Eigenvalues --- 0.05729 0.05828 0.05992 0.07067 0.07114 Eigenvalues --- 0.07256 0.08314 0.08693 0.09346 0.12833 Eigenvalues --- 0.14018 0.15323 0.15724 0.15935 0.15982 Eigenvalues --- 0.15988 0.15996 0.16008 0.16014 0.16026 Eigenvalues --- 0.16050 0.16110 0.16193 0.16673 0.17466 Eigenvalues --- 0.18588 0.19300 0.20334 0.22023 0.22394 Eigenvalues --- 0.22770 0.22981 0.23215 0.23424 0.23825 Eigenvalues --- 0.24180 0.24280 0.24775 0.24890 0.24984 Eigenvalues --- 0.25020 0.25561 0.25961 0.26146 0.27650 Eigenvalues --- 0.28014 0.28983 0.29449 0.30475 0.31488 Eigenvalues --- 0.31671 0.34860 0.36080 0.37728 0.38298 Eigenvalues --- 0.38647 0.39690 0.41181 0.42538 0.43139 Eigenvalues --- 0.44009 0.44179 0.44941 0.45817 0.46241 Eigenvalues --- 0.46967 0.47055 0.47482 0.47565 0.47815 Eigenvalues --- 0.48278 0.48583 0.49398 0.49679 0.50171 Eigenvalues --- 0.50491 0.51237 0.51721 0.52715 0.54142 Eigenvalues --- 0.54503 0.54831 0.56909 0.57999 0.59633 Eigenvalues --- 0.62002 0.62327 0.63635 0.63955 0.64884 Eigenvalues --- 0.65082 0.66628 0.67787 0.68181 0.73138 Eigenvalues --- 0.79089 0.90415 1.38782 Eigenvalue 1 is 1.95D-06 Eigenvector: D74 D73 D76 D75 D65 1 -0.32998 -0.31594 -0.31221 -0.29817 0.27335 D63 D67 D66 D62 D56 1 0.24766 0.24296 0.17532 0.15836 0.15691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.16603776D-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: 0.99108 0.00892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00127556 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00005 0.00005 3.27794 R2 3.23835 0.00000 0.00000 -0.00003 -0.00003 3.23831 R3 2.56660 -0.00000 -0.00000 0.00000 0.00000 2.56661 R4 2.53122 -0.00000 -0.00000 0.00006 0.00006 2.53128 R5 2.64683 0.00000 -0.00000 0.00009 0.00009 2.64692 R6 1.83137 0.00000 -0.00000 -0.00011 -0.00011 1.83125 R7 2.54717 -0.00000 -0.00000 -0.00003 -0.00003 2.54714 R8 2.54392 -0.00000 -0.00000 -0.00002 -0.00002 2.54390 R9 2.71738 0.00000 -0.00000 -0.00001 -0.00001 2.71737 R10 2.49112 0.00000 -0.00000 -0.00002 -0.00002 2.49110 R11 2.56333 -0.00000 0.00000 0.00002 0.00002 2.56335 R12 2.48332 0.00000 0.00000 0.00008 0.00008 2.48340 R13 2.45687 0.00000 -0.00000 -0.00004 -0.00004 2.45683 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 0.00000 0.00000 0.00001 0.00001 2.18951 R16 2.03510 0.00000 0.00000 0.00005 0.00005 2.03515 R17 2.03633 0.00000 0.00000 0.00008 0.00008 2.03641 R18 2.92366 -0.00000 -0.00000 0.00008 0.00008 2.92374 R19 2.05484 0.00000 0.00000 0.00003 0.00003 2.05487 R20 2.05564 0.00000 0.00000 -0.00002 -0.00002 2.05562 R21 2.95114 0.00000 -0.00000 -0.00004 -0.00004 2.95110 R22 2.86661 0.00000 0.00000 0.00006 0.00006 2.86667 R23 2.88938 0.00000 0.00000 0.00009 0.00009 2.88947 R24 2.83258 -0.00000 -0.00000 0.00004 0.00004 2.83262 R25 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R26 2.05591 0.00000 0.00000 0.00006 0.00006 2.05597 R27 2.05752 0.00000 0.00000 0.00002 0.00002 2.05755 R28 2.05704 0.00000 0.00000 0.00001 0.00001 2.05705 R29 2.58322 -0.00000 -0.00000 -0.00005 -0.00005 2.58317 R30 2.03334 0.00000 0.00000 0.00002 0.00002 2.03336 R31 2.77040 0.00000 -0.00000 -0.00002 -0.00002 2.77039 R32 2.69879 -0.00000 -0.00000 0.00005 0.00005 2.69884 R33 2.64111 -0.00000 -0.00000 -0.00005 -0.00005 2.64106 R34 2.64014 0.00000 -0.00000 0.00001 0.00001 2.64015 R35 2.61006 -0.00000 0.00000 -0.00002 -0.00002 2.61004 R36 2.04337 0.00000 0.00000 0.00004 0.00004 2.04341 R37 2.64153 -0.00000 0.00000 0.00003 0.00003 2.64156 R38 2.04157 0.00000 0.00000 0.00003 0.00003 2.04160 R39 2.63946 -0.00000 0.00000 0.00002 0.00002 2.63948 R40 2.61238 0.00000 0.00000 0.00003 0.00003 2.61242 R41 2.04165 0.00000 0.00000 0.00004 0.00004 2.04169 R42 2.04076 0.00000 0.00000 0.00005 0.00005 2.04081 R43 2.62798 0.00000 -0.00000 0.00001 0.00001 2.62799 R44 2.62574 -0.00000 -0.00000 -0.00004 -0.00004 2.62569 R45 2.61305 0.00000 0.00000 0.00004 0.00004 2.61308 R46 2.03738 0.00000 0.00000 0.00002 0.00002 2.03740 R47 2.61276 0.00000 0.00000 -0.00001 -0.00001 2.61275 R48 2.62203 -0.00000 0.00000 0.00003 0.00003 2.62206 R49 2.04021 0.00000 0.00000 0.00002 0.00002 2.04023 R50 2.60774 0.00000 -0.00000 -0.00004 -0.00004 2.60770 R51 2.04088 0.00000 0.00000 0.00006 0.00006 2.04094 A1 1.56068 -0.00000 -0.00000 -0.00004 -0.00004 1.56064 A2 1.86474 0.00000 0.00000 0.00011 0.00011 1.86485 A3 1.91596 -0.00000 -0.00000 -0.00001 -0.00001 1.91596 A4 2.11967 0.00000 0.00000 -0.00006 -0.00006 2.11961 A5 2.24492 -0.00000 0.00000 0.00007 0.00007 2.24499 A6 1.78092 0.00000 0.00000 0.00006 0.00006 1.78097 A7 1.78368 0.00000 -0.00000 0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00005 -0.00005 1.95951 A9 2.01601 -0.00000 -0.00000 -0.00004 -0.00004 2.01598 A10 2.11951 0.00000 0.00000 0.00004 0.00004 2.11955 A11 2.14763 0.00000 -0.00000 -0.00000 -0.00000 2.14762 A12 1.92816 -0.00000 0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A14 2.21824 0.00000 -0.00000 0.00002 0.00002 2.21826 A15 1.97405 0.00000 -0.00000 0.00009 0.00009 1.97414 A16 1.88671 0.00000 0.00000 0.00018 0.00019 1.88690 A17 1.87851 -0.00000 -0.00000 -0.00026 -0.00026 1.87825 A18 1.92570 -0.00000 -0.00000 0.00011 0.00011 1.92581 A19 1.89643 0.00000 -0.00000 -0.00017 -0.00017 1.89625 A20 1.90080 -0.00000 0.00000 0.00004 0.00004 1.90084 A21 1.92038 -0.00000 -0.00000 -0.00011 -0.00011 1.92027 A22 1.92719 0.00000 0.00000 0.00007 0.00007 1.92726 A23 1.86251 0.00000 0.00000 0.00008 0.00008 1.86258 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00010 0.00010 1.93801 A26 1.91250 -0.00000 -0.00000 -0.00014 -0.00014 1.91236 A27 1.93822 -0.00000 0.00000 0.00009 0.00009 1.93831 A28 1.91927 0.00000 -0.00000 0.00021 0.00021 1.91949 A29 1.87950 -0.00000 -0.00000 -0.00003 -0.00003 1.87947 A30 1.91684 0.00000 -0.00000 -0.00015 -0.00015 1.91669 A31 1.91403 0.00000 0.00000 -0.00001 -0.00001 1.91402 A32 1.89514 -0.00000 0.00000 -0.00010 -0.00010 1.89504 A33 1.91373 -0.00000 -0.00000 0.00003 0.00003 1.91376 A34 1.93112 0.00000 -0.00000 0.00004 0.00004 1.93116 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92709 A36 1.90099 0.00000 0.00000 -0.00004 -0.00004 1.90096 A37 1.89441 0.00000 0.00000 -0.00004 -0.00004 1.89436 A38 1.89587 -0.00000 -0.00000 0.00001 0.00001 1.89588 A39 1.98503 0.00000 0.00000 0.00004 0.00004 1.98507 A40 2.14216 -0.00000 0.00000 -0.00012 -0.00012 2.14204 A41 2.15597 -0.00000 -0.00000 0.00009 0.00009 2.15606 A42 1.92916 0.00000 0.00000 0.00002 0.00002 1.92918 A43 2.11098 -0.00000 0.00000 0.00010 0.00010 2.11108 A44 2.24269 -0.00000 -0.00000 -0.00012 -0.00012 2.24257 A45 1.99028 -0.00000 0.00000 0.00003 0.00003 1.99031 A46 2.08533 0.00000 0.00000 0.00009 0.00009 2.08541 A47 2.20752 -0.00000 -0.00000 -0.00012 -0.00012 2.20740 A48 2.11673 -0.00000 -0.00000 -0.00016 -0.00016 2.11657 A49 2.09139 0.00000 -0.00000 0.00013 0.00013 2.09152 A50 2.07506 -0.00000 0.00000 0.00004 0.00004 2.07510 A51 2.10858 0.00000 -0.00000 -0.00001 -0.00001 2.10857 A52 2.09496 -0.00000 -0.00000 -0.00008 -0.00008 2.09487 A53 2.07946 -0.00000 0.00000 0.00009 0.00010 2.07956 A54 2.09217 0.00000 -0.00000 0.00001 0.00001 2.09218 A55 2.10305 -0.00000 0.00000 -0.00001 -0.00001 2.10304 A56 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 -0.00001 -0.00001 2.09469 A58 2.09839 0.00000 -0.00000 0.00001 0.00001 2.09840 A59 2.09010 -0.00000 0.00000 -0.00001 -0.00001 2.09009 A60 2.09331 -0.00000 -0.00000 -0.00001 -0.00001 2.09330 A61 2.08816 -0.00000 -0.00000 0.00001 0.00001 2.08817 A62 2.10171 0.00000 0.00000 -0.00000 -0.00000 2.10171 A63 2.10710 -0.00000 -0.00000 -0.00002 -0.00002 2.10708 A64 2.07833 -0.00000 -0.00000 0.00003 0.00003 2.07837 A65 2.09773 0.00000 0.00000 -0.00001 -0.00001 2.09772 A66 2.10060 0.00000 -0.00000 0.00007 0.00007 2.10067 A67 2.13658 -0.00000 0.00000 -0.00002 -0.00002 2.13656 A68 2.04600 -0.00000 -0.00000 -0.00004 -0.00004 2.04596 A69 2.09019 0.00000 0.00000 0.00002 0.00002 2.09021 A70 2.08740 0.00000 -0.00000 0.00004 0.00004 2.08745 A71 2.10555 -0.00000 0.00000 -0.00007 -0.00007 2.10548 A72 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A73 2.07433 -0.00000 0.00000 0.00001 0.00001 2.07434 A74 2.13702 -0.00000 -0.00000 -0.00001 -0.00001 2.13701 A75 2.06503 0.00000 -0.00000 -0.00002 -0.00002 2.06501 A76 2.09480 0.00000 -0.00000 -0.00001 -0.00001 2.09479 A77 2.12333 -0.00000 0.00000 0.00003 0.00003 2.12336 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 -0.00000 0.00002 0.00002 2.12435 A80 2.08146 0.00000 0.00000 -0.00003 -0.00003 2.08143 A81 2.07658 -0.00000 0.00000 -0.00006 -0.00006 2.07652 A82 2.05562 0.00000 -0.00000 0.00002 0.00002 2.05563 A83 2.15071 0.00000 -0.00000 0.00005 0.00005 2.15076 A84 3.14444 -0.00000 0.00000 -0.00078 -0.00078 3.14366 A85 3.14250 0.00000 -0.00000 0.00034 0.00034 3.14284 D1 -0.00066 0.00000 -0.00000 0.00041 0.00041 -0.00025 D2 3.13546 0.00000 0.00000 -0.00011 -0.00011 3.13535 D3 0.00629 -0.00000 0.00000 -0.00024 -0.00024 0.00605 D4 -3.10943 -0.00000 0.00000 -0.00017 -0.00017 -3.10960 D5 1.14844 -0.00000 0.00000 -0.00044 -0.00044 1.14800 D6 -0.95338 -0.00000 0.00000 -0.00042 -0.00042 -0.95380 D7 -3.03068 -0.00000 0.00000 -0.00034 -0.00034 -3.03101 D8 0.00644 -0.00000 -0.00000 -0.00012 -0.00012 0.00633 D9 3.07641 -0.00000 0.00000 -0.00004 -0.00003 3.07638 D10 -0.00874 -0.00000 0.00000 0.00005 0.00005 -0.00868 D11 -3.14110 0.00000 0.00000 0.00009 0.00009 -3.14101 D12 -3.07210 -0.00000 -0.00000 -0.00003 -0.00003 -3.07214 D13 0.07872 -0.00000 -0.00000 0.00000 -0.00000 0.07872 D14 -1.41112 -0.00000 -0.00000 -0.00019 -0.00019 -1.41131 D15 2.73449 -0.00000 -0.00000 -0.00052 -0.00053 2.73396 D16 0.68390 0.00000 -0.00001 -0.00053 -0.00053 0.68336 D17 1.64417 -0.00000 -0.00000 -0.00009 -0.00010 1.64407 D18 -0.49341 0.00000 -0.00000 -0.00043 -0.00043 -0.49384 D19 -2.54400 0.00000 -0.00000 -0.00043 -0.00044 -2.54444 D20 -0.00235 0.00000 0.00000 0.00015 0.00015 -0.00220 D21 3.13087 0.00000 0.00000 0.00009 0.00009 3.13096 D22 -0.00264 -0.00000 -0.00000 -0.00012 -0.00012 -0.00277 D23 -3.13572 -0.00000 -0.00000 -0.00006 -0.00006 -3.13578 D24 0.00667 0.00000 0.00000 0.00004 0.00004 0.00671 D25 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D26 -0.00520 -0.00000 0.00000 -0.00046 -0.00046 -0.00566 D27 -3.14126 -0.00000 -0.00000 0.00006 0.00006 -3.14120 D28 0.01031 0.00000 0.00000 0.00027 0.00027 0.01059 D29 3.14080 0.00000 -0.00000 0.00036 0.00036 3.14116 D30 1.20656 0.00000 -0.00000 -0.00002 -0.00002 1.20654 D31 -2.96044 0.00000 -0.00000 -0.00000 -0.00000 -2.96044 D32 -0.85143 -0.00000 -0.00000 -0.00011 -0.00011 -0.85154 D33 -2.96093 0.00000 -0.00000 0.00036 0.00036 -2.96057 D34 -0.84474 0.00000 -0.00000 0.00038 0.00038 -0.84436 D35 1.26426 -0.00000 -0.00000 0.00028 0.00028 1.26454 D36 -0.87818 0.00000 -0.00000 0.00037 0.00037 -0.87781 D37 1.23801 0.00000 -0.00000 0.00039 0.00039 1.23840 D38 -2.93618 -0.00000 -0.00000 0.00029 0.00029 -2.93589 D39 -0.96036 -0.00000 0.00000 0.00000 0.00000 -0.96035 D40 1.16494 -0.00000 0.00000 0.00001 0.00001 1.16495 D41 -3.05618 -0.00000 0.00000 -0.00001 -0.00001 -3.05619 D42 -3.07239 -0.00000 0.00000 0.00009 0.00010 -3.07230 D43 -0.94710 0.00000 0.00000 0.00010 0.00010 -0.94700 D44 1.11497 -0.00000 0.00000 0.00008 0.00008 1.11505 D45 1.08631 0.00000 0.00000 0.00006 0.00006 1.08637 D46 -3.07158 0.00000 0.00000 0.00006 0.00006 -3.07152 D47 -1.00951 0.00000 0.00000 0.00004 0.00004 -1.00947 D48 0.06410 0.00000 0.00000 -0.00006 -0.00005 0.06405 D49 -3.07967 0.00000 0.00000 -0.00033 -0.00033 -3.08000 D50 2.15690 0.00000 0.00000 -0.00009 -0.00009 2.15682 D51 -0.98687 -0.00000 0.00000 -0.00036 -0.00036 -0.98723 D52 -2.02273 -0.00000 0.00000 -0.00011 -0.00011 -2.02283 D53 1.11669 -0.00000 0.00000 -0.00038 -0.00038 1.11631 D54 1.01116 0.00000 -0.00000 0.00086 0.00086 1.01203 D55 3.10836 0.00000 -0.00000 0.00086 0.00086 3.10922 D56 -1.07535 0.00000 -0.00000 0.00090 0.00090 -1.07445 D57 -1.11555 -0.00000 -0.00000 0.00064 0.00064 -1.11491 D58 0.98165 -0.00000 -0.00000 0.00064 0.00064 0.98228 D59 3.08112 -0.00000 -0.00000 0.00068 0.00067 3.08180 D60 3.08635 -0.00000 -0.00000 0.00087 0.00087 3.08722 D61 -1.09964 0.00000 -0.00000 0.00087 0.00087 -1.09877 D62 0.99983 -0.00000 -0.00000 0.00090 0.00090 1.00074 D63 2.30274 0.00000 -0.00000 0.00138 0.00138 2.30412 D64 -0.84486 -0.00000 -0.00000 0.00081 0.00081 -0.84405 D65 -1.84246 0.00000 -0.00000 0.00153 0.00152 -1.84094 D66 1.29312 -0.00000 -0.00000 0.00096 0.00096 1.29408 D67 0.25037 0.00000 -0.00000 0.00136 0.00135 0.25172 D68 -2.89724 -0.00000 -0.00000 0.00079 0.00079 -2.89645 D69 -0.01061 -0.00000 -0.00000 0.00004 0.00004 -0.01057 D70 -3.14018 0.00000 -0.00000 -0.00006 -0.00006 -3.14023 D71 3.10263 -0.00000 0.00000 -0.00003 -0.00003 3.10260 D72 -0.02694 0.00000 0.00000 -0.00013 -0.00013 -0.02706 D73 2.88009 0.00000 -0.00000 -0.00177 -0.00178 2.87831 D74 -0.26211 0.00000 -0.00000 -0.00185 -0.00186 -0.26397 D75 -0.27412 -0.00000 -0.00000 -0.00167 -0.00167 -0.27580 D76 2.86686 -0.00000 -0.00000 -0.00175 -0.00175 2.86511 D77 3.13005 0.00000 -0.00000 -0.00001 -0.00002 3.13003 D78 -0.03216 0.00000 -0.00000 -0.00003 -0.00003 -0.03219 D79 -0.01094 0.00000 -0.00000 0.00006 0.00006 -0.01088 D80 3.11003 0.00000 -0.00000 0.00005 0.00005 3.11008 D81 -3.13320 -0.00000 0.00000 -0.00003 -0.00003 -3.13323 D82 0.00074 -0.00000 0.00000 0.00004 0.00004 0.00078 D83 0.00780 -0.00000 0.00000 -0.00011 -0.00011 0.00769 D84 -3.14145 -0.00000 0.00000 -0.00004 -0.00004 -3.14148 D85 0.00616 -0.00000 -0.00000 0.00001 0.00001 0.00617 D86 3.13793 0.00000 -0.00000 0.00001 0.00001 3.13794 D87 -3.11499 -0.00000 0.00000 0.00003 0.00003 -3.11497 D88 0.01678 -0.00000 0.00000 0.00003 0.00003 0.01681 D89 3.14087 0.00000 0.00000 -0.00005 -0.00005 3.14081 D90 0.00188 0.00000 0.00000 -0.00004 -0.00004 0.00184 D91 0.00900 0.00000 0.00000 -0.00006 -0.00005 0.00895 D92 -3.12998 -0.00000 0.00000 -0.00004 -0.00004 -3.13002 D93 3.13923 -0.00000 -0.00000 0.00001 0.00001 3.13924 D94 0.00003 -0.00000 -0.00000 0.00007 0.00007 0.00010 D95 -0.00497 -0.00000 -0.00000 -0.00001 -0.00001 -0.00498 D96 3.13901 0.00000 -0.00000 0.00005 0.00005 3.13906 D97 0.00007 0.00000 0.00000 0.00008 0.00008 0.00015 D98 -3.13378 0.00000 -0.00000 0.00001 0.00001 -3.13378 D99 3.13925 0.00000 0.00000 0.00002 0.00002 3.13927 D100 0.00540 0.00000 0.00000 -0.00005 -0.00005 0.00535 D101 3.13456 0.00000 -0.00000 -0.00012 -0.00012 3.13445 D102 -0.01706 0.00000 -0.00000 -0.00010 -0.00010 -0.01717 D103 -0.00496 0.00000 -0.00000 0.00014 0.00014 -0.00482 D104 3.12659 0.00000 -0.00000 0.00016 0.00016 3.12675 D105 0.03258 -0.00000 0.00000 -0.00003 -0.00003 0.03255 D106 -3.13462 0.00000 -0.00000 0.00024 0.00024 -3.13438 D107 -3.11112 -0.00000 0.00000 -0.00030 -0.00030 -3.11142 D108 0.00486 -0.00000 -0.00000 -0.00003 -0.00003 0.00483 D109 -3.13947 -0.00000 0.00000 -0.00007 -0.00007 -3.13954 D110 -0.00047 -0.00000 0.00000 -0.00016 -0.00016 -0.00062 D111 0.01227 0.00000 0.00000 -0.00009 -0.00009 0.01218 D112 -3.13192 -0.00000 0.00000 -0.00017 -0.00017 -3.13209 D113 -3.13798 -0.00000 -0.00000 -0.00004 -0.00004 -3.13802 D114 -0.00493 -0.00000 -0.00000 0.00009 0.00009 -0.00485 D115 0.00621 -0.00000 -0.00000 0.00005 0.00005 0.00626 D116 3.13925 0.00000 -0.00000 0.00018 0.00018 3.13943 D117 -0.00627 0.00000 0.00000 0.00007 0.00007 -0.00620 D118 3.12993 0.00000 -0.00000 0.00008 0.00008 3.13001 D119 -3.13917 0.00000 0.00000 -0.00006 -0.00006 -3.13923 D120 -0.00296 0.00000 0.00000 -0.00005 -0.00005 -0.00301 D121 3.11709 0.00000 -0.00000 0.00019 0.00019 3.11728 D122 0.00082 -0.00000 0.00000 -0.00008 -0.00008 0.00074 D123 -0.01925 0.00000 -0.00000 0.00018 0.00018 -0.01907 D124 -3.13552 -0.00000 0.00000 -0.00009 -0.00009 -3.13561 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.005652 0.000006 NO RMS Displacement 0.001276 0.000004 NO Predicted change in Energy=-3.273735D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905470 8.061929 6.674543 2 9 0 -1.752404 11.003881 3.036530 3 9 0 2.295321 9.259966 -0.101091 4 8 0 1.182657 8.322794 4.443015 5 7 0 1.089697 11.261052 5.002621 6 7 0 2.346186 11.046228 5.440679 7 7 0 2.231226 12.965621 4.248840 8 7 0 -0.468916 7.321038 6.504452 9 7 0 3.561002 4.034799 12.061981 10 6 0 2.986805 12.094981 4.963747 11 6 0 1.044297 12.403129 4.291440 12 6 0 0.041979 10.302659 5.229611 13 6 0 0.061043 9.131327 4.218984 14 6 0 -1.250979 8.299428 4.378100 15 6 0 -1.236580 7.071239 3.467438 16 6 0 -1.416465 7.871984 5.805261 17 6 0 -2.173164 7.348890 8.049997 18 6 0 -0.872637 7.021602 7.785287 19 6 0 2.812795 4.544201 11.338699 20 6 0 0.073900 6.393413 8.711935 21 6 0 -0.174235 6.354543 10.086768 22 6 0 0.717567 5.748266 10.949764 23 6 0 1.888065 5.171064 10.448998 24 6 0 2.149865 5.213023 9.077644 25 6 0 1.249225 5.818908 8.221566 26 6 0 0.169026 9.642490 2.794812 27 6 0 1.206766 9.217577 1.972306 28 6 0 1.288468 9.684906 0.673454 29 6 0 0.368310 10.571177 0.144842 30 6 0 -0.667671 11.007479 0.958248 31 6 0 -0.745040 10.538129 2.253604 32 1 0 4.038297 12.241192 5.144913 33 1 0 0.134664 12.770211 3.845250 34 1 0 1.065186 7.914614 5.314027 35 1 0 -2.087492 8.945497 4.109705 36 1 0 -2.733114 7.189033 8.954813 37 1 0 -1.063779 6.819136 10.489423 38 1 0 0.522276 5.724121 12.012061 39 1 0 3.056235 4.768405 8.692803 40 1 0 1.444056 5.847322 7.159718 41 1 0 1.945602 8.533364 2.357493 42 1 0 0.470822 10.912463 -0.874297 43 1 0 -1.410525 11.707454 0.605199 44 1 0 -0.910266 10.825700 5.184085 45 1 0 0.175492 9.900010 6.231275 46 1 0 -0.370606 6.454524 3.698588 47 1 0 -2.139325 6.478837 3.607488 48 1 0 -1.177523 7.373402 2.423343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818691 0.000000 3 F 8.625122 5.410173 0.000000 4 O 4.664820 4.216753 4.771290 0.000000 5 N 5.384336 3.465428 5.612998 2.992518 0.000000 6 N 6.165091 4.751859 5.822760 3.125097 1.347890 7 N 7.504391 4.602980 5.714708 4.763722 2.185595 8 N 2.552381 5.218923 7.418466 2.825018 4.495384 9 N 9.330462 12.580110 13.298294 9.060467 10.400031 10 C 7.342427 5.231134 5.845344 4.213729 2.072671 11 C 6.334498 3.369604 5.544264 4.085494 1.346172 12 C 3.974439 2.919097 5.880573 2.416557 1.437969 13 C 3.996696 2.862384 4.865347 1.400691 2.491575 14 C 2.840316 3.060278 5.793274 2.434613 3.826226 15 C 3.748625 3.989665 5.477157 2.893241 5.032186 16 C 1.734609 4.193746 7.112583 2.968901 4.290788 17 C 1.713642 6.218589 9.489984 5.021985 5.936142 18 C 2.539379 6.259651 8.788696 4.133777 5.437548 19 C 8.174797 11.467106 12.384467 8.030291 9.393138 20 C 3.976375 7.536711 9.530018 4.814096 6.203609 21 C 4.692344 8.591439 10.878081 6.129202 7.177737 22 C 6.062751 9.815372 11.702253 7.013008 8.117746 23 C 6.751414 10.110363 11.322073 6.819298 8.209042 24 C 6.280730 9.233461 10.032352 5.664446 7.369425 25 C 4.968492 7.923277 9.066521 4.533357 6.324871 26 C 5.196443 2.367215 3.612991 2.342140 2.888217 27 C 6.352719 3.616648 2.342162 2.627855 3.656816 28 C 7.499083 4.070715 1.339495 4.009506 4.611446 29 C 7.723403 3.611996 2.343743 4.918605 4.959268 30 C 6.808820 2.344336 3.599350 4.772300 4.416966 31 C 5.508514 1.358190 4.052417 3.662956 3.383190 32 H 8.247540 6.285574 6.280623 4.899101 3.110492 33 H 6.278156 2.708316 5.706476 4.608160 2.128182 34 H 4.199859 4.761237 5.713730 0.969057 3.360985 35 H 2.833404 2.345407 6.085946 3.345553 4.031579 36 H 2.447710 7.109215 10.563301 6.080707 6.842153 37 H 4.414710 8.575075 11.375420 6.623180 7.380588 38 H 6.760465 10.658809 12.742619 8.029923 8.950521 39 H 7.103704 9.695236 9.903822 5.848476 7.722641 40 H 4.904921 7.335402 8.067845 3.684666 5.838417 41 H 6.510920 4.498865 2.587448 2.230656 3.894811 42 H 8.746993 4.499517 2.580192 5.957089 5.919686 43 H 7.236135 2.554068 4.496925 5.736667 5.078159 44 H 3.720314 2.313642 6.376550 3.345751 2.054827 45 H 3.614880 3.891235 6.708368 2.588411 2.048853 46 H 4.226772 4.800452 5.423581 2.541107 5.189962 47 H 3.535532 4.577305 6.415163 3.890224 5.936545 48 H 4.640320 3.726508 4.689620 3.248210 5.187175 6 7 8 9 10 6 N 0.000000 7 N 2.262248 0.000000 8 N 4.788888 6.651305 0.000000 9 N 9.719956 11.940396 7.610896 0.000000 10 C 1.318234 1.356467 6.091495 10.755518 0.000000 11 C 2.203826 1.314159 5.745858 11.693762 2.078531 12 C 2.430393 3.584142 3.282727 9.917201 3.457615 13 C 3.221997 4.405950 2.963336 9.986837 4.230603 14 C 4.649040 5.823728 2.467841 10.019194 5.719092 15 C 5.703546 6.883314 3.142477 10.300628 6.731561 16 C 4.936221 6.455480 1.300099 8.868242 6.158785 17 C 6.395574 8.086724 2.300858 7.743376 7.660000 18 C 5.661768 7.581015 1.375933 6.846039 6.971051 19 C 8.790945 11.023821 6.469188 1.158638 9.883551 20 C 6.124792 8.232082 2.455222 5.380126 7.419016 21 C 7.067571 9.141881 3.722088 4.820236 8.318061 22 C 7.814782 9.964123 4.862320 3.501159 9.014579 23 C 7.733736 9.965682 5.073183 2.586800 8.901451 24 C 6.876942 9.133824 4.233563 3.505109 8.061388 25 C 6.021755 8.235435 2.856026 4.824536 7.281598 26 C 3.702853 4.172537 4.422390 11.350424 4.319592 27 C 4.083118 4.503328 5.190868 11.584695 4.516273 28 C 5.069359 4.943204 6.532749 12.914591 5.205711 29 C 5.673055 5.103588 7.190896 13.961938 5.692130 30 C 5.401576 4.802699 6.662561 13.776531 5.530088 31 C 4.468925 4.328030 5.338129 12.531543 4.867786 32 H 2.092524 2.143186 6.809642 10.743302 1.076956 33 H 3.226196 2.143978 6.093369 12.472445 3.137145 34 H 3.385853 5.292158 2.030496 8.174163 4.614194 35 H 5.083509 5.901871 3.315640 10.920583 6.033004 36 H 7.281921 8.953202 3.338906 7.695426 8.527275 37 H 7.415253 9.358483 4.060266 5.622640 8.647246 38 H 8.650695 10.753020 5.819482 3.477091 9.815320 39 H 7.105740 9.360758 4.871500 3.484871 8.221277 40 H 5.549554 7.730654 2.502134 5.639050 6.799677 41 H 3.997623 4.827388 4.949434 10.817749 4.534510 42 H 6.588916 5.793187 8.259986 14.973268 6.466165 43 H 6.158893 5.302966 7.411373 14.657543 6.203517 44 H 3.273981 3.914450 3.771049 10.649602 4.104484 45 H 2.578909 4.189757 2.672262 8.936415 3.785235 46 H 5.612449 7.033256 2.938263 9.552955 6.684878 47 H 6.658938 7.848019 3.448474 10.485490 7.723841 48 H 5.916966 6.798891 4.142501 11.247365 6.788858 11 12 13 14 15 11 C 0.000000 12 C 2.509338 0.000000 13 C 3.417123 1.547174 0.000000 14 C 4.702782 2.531748 1.561657 0.000000 15 C 5.857511 3.896415 2.548060 1.529040 0.000000 16 C 5.373851 2.892510 2.507039 1.498960 2.477695 17 C 7.072774 4.646094 4.779688 3.903431 4.685523 18 C 6.696449 4.258326 4.247495 3.658539 4.333444 19 C 10.702999 8.840714 8.905291 8.891902 9.205439 20 C 7.523239 5.235437 5.261458 4.916332 5.448078 21 C 8.464989 6.263094 6.495904 6.126242 6.742237 22 C 9.419513 7.342961 7.561714 7.319178 7.845645 23 C 9.535734 7.548728 7.604917 7.516386 7.881386 24 C 8.707908 6.719743 6.582010 6.570947 6.811416 25 C 7.670714 5.523881 5.329593 5.213082 5.509019 26 C 3.259927 2.525908 1.516976 2.515359 3.006574 27 C 3.943669 3.625488 2.523427 3.559684 3.579403 28 C 4.531907 4.763814 3.792599 4.700292 4.584045 29 C 4.583370 5.102300 4.331999 5.069853 5.085753 30 C 3.998605 4.386902 3.831888 4.401042 4.702518 31 C 3.291311 3.087307 2.547858 3.127497 3.705986 32 H 3.117479 4.442481 5.132948 6.640929 7.574079 33 H 1.077621 2.830876 3.658767 4.710821 5.873784 34 H 4.603573 2.599392 1.920368 2.527581 3.069089 35 H 4.668656 2.762378 2.159323 1.090502 2.156247 36 H 7.950011 5.592222 5.831629 4.937206 5.689005 37 H 8.604647 6.404940 6.777157 6.290833 7.028634 38 H 10.222018 8.197276 8.517854 8.249485 8.827168 39 H 9.039298 7.190787 6.929742 7.045345 7.143931 40 H 7.166968 5.053826 4.620100 4.584041 4.724057 41 H 4.419003 3.873402 2.715561 3.788893 3.673700 42 H 5.407014 6.149265 5.411274 6.113937 6.043251 43 H 4.483133 5.046622 4.675616 5.086736 5.451345 44 H 2.665598 1.087389 2.178476 2.673526 4.141176 45 H 3.283807 1.087788 2.157148 2.833891 4.199368 46 H 6.143234 4.162019 2.760871 2.154174 1.087970 47 H 6.760212 4.691587 3.500178 2.167384 1.088807 48 H 5.807273 4.235903 2.801548 2.164254 1.088542 16 17 18 19 20 16 C 0.000000 17 C 2.425914 0.000000 18 C 2.222476 1.366953 0.000000 19 C 7.718790 6.598608 5.687412 0.000000 20 C 3.585542 2.529900 1.466025 4.221495 0.000000 21 C 4.709253 3.022065 2.495906 3.710393 1.397587 22 C 5.960720 4.396245 3.763515 2.447656 2.416278 23 C 6.307073 5.195354 4.259263 1.428163 2.793335 24 C 5.522433 4.930168 3.751887 2.449320 2.415925 25 C 4.142409 3.752736 2.477723 3.712970 1.397106 26 C 3.835528 6.193822 5.732273 10.294662 6.751140 27 C 4.835649 7.200989 6.552631 10.590047 7.394719 28 C 6.077729 8.476630 7.895678 11.937247 8.770762 29 C 6.520077 8.906946 8.515623 12.946134 9.536008 30 C 5.821130 8.120633 7.908077 12.713825 9.053131 31 C 4.491481 6.768231 6.556048 11.450952 7.717471 32 H 7.020004 8.423561 7.637603 9.955326 7.914329 33 H 5.499116 7.238556 7.041666 11.445148 8.021961 34 H 2.530162 4.276972 3.264928 7.121130 3.852593 35 H 2.116038 4.252340 4.322864 9.779702 5.689048 36 H 3.481331 1.076007 2.203906 6.590535 2.927684 37 H 4.813964 2.731698 2.718433 4.574322 2.152910 38 H 6.848095 5.059963 4.636255 2.663101 3.397033 39 H 6.162398 5.866747 4.619147 2.666514 3.396372 40 H 3.757178 4.016414 2.671579 4.586443 2.141242 41 H 4.860866 7.125434 6.299908 9.865470 6.961435 42 H 7.577787 9.966581 9.588122 13.971287 10.605432 43 H 6.461541 8.660469 8.590704 13.577800 9.806207 44 H 3.060479 4.679377 4.608560 9.549748 5.749736 45 H 2.613179 3.915629 3.434932 7.856579 4.296535 46 H 2.746104 4.794150 4.156287 8.494391 5.033385 47 H 2.700665 4.527033 4.399216 9.382853 5.564265 48 H 3.426813 5.714117 5.382115 10.169100 6.486356 21 22 23 24 25 21 C 0.000000 22 C 1.381175 0.000000 23 C 2.405184 1.397853 0.000000 24 C 2.779000 2.417187 1.396750 0.000000 25 C 2.406683 2.780416 2.406090 1.382432 0.000000 26 C 8.006313 9.053680 9.029690 7.938380 6.725791 27 C 8.714850 9.636918 9.417682 8.210464 7.113789 28 C 10.091645 11.019329 10.784041 9.558774 8.480653 29 C 10.812782 11.837600 11.732284 10.567814 9.412414 30 C 10.257834 11.375789 11.431091 10.365269 9.129706 31 C 8.898689 10.035198 10.144117 9.127144 7.865412 32 H 8.764702 9.321032 9.096347 8.272105 7.647906 33 H 8.956158 10.006079 10.219146 9.410105 8.289452 34 H 5.171947 6.047762 5.879806 4.758144 3.588821 35 H 6.789616 8.054629 8.380813 7.521102 6.149524 36 H 2.919856 4.238259 5.259285 5.269078 4.274800 37 H 1.081327 2.128820 3.381000 3.860081 3.390225 38 H 2.142268 1.080370 2.148120 3.394271 3.860738 39 H 3.859392 3.394608 2.147318 1.080414 2.142640 40 H 3.382863 3.860317 3.387305 2.139846 1.079948 41 H 8.305580 9.115479 8.762466 7.498454 6.499274 42 H 11.888468 12.904969 12.774554 11.590683 10.453944 43 H 10.958203 12.126447 12.268066 11.253281 9.987907 44 H 6.676023 7.853231 8.217352 7.485075 6.241607 45 H 5.249521 6.308325 6.563918 5.828192 4.665786 46 H 6.391980 7.366307 7.233042 6.068636 4.846152 47 H 6.771861 7.912306 8.045893 7.065553 5.762594 48 H 7.795687 8.884384 8.869005 7.747158 6.474947 26 27 28 29 30 26 C 0.000000 27 C 1.390673 0.000000 28 C 2.398981 1.382783 0.000000 29 C 2.815051 2.423812 1.382606 0.000000 30 C 2.436437 2.783088 2.378400 1.387532 0.000000 31 C 1.389458 2.373296 2.712936 2.384851 1.379935 32 H 5.219912 5.217782 5.838673 6.423275 6.418437 33 H 3.299582 4.156746 4.572818 4.310841 3.476456 34 H 3.183568 3.589548 4.971792 5.853498 5.616175 35 H 2.703076 3.936323 4.873567 4.939021 4.024840 36 H 7.237920 8.270009 9.538523 9.933444 9.098991 37 H 8.288436 9.135052 10.492805 11.096803 10.418369 38 H 10.021781 10.652204 12.034903 12.819850 12.309209 39 H 8.177957 8.269265 9.571152 10.675427 10.612109 40 H 5.922955 6.190651 7.538095 8.525286 8.339354 41 H 2.139539 1.078144 2.143330 3.396521 3.861130 42 H 3.894390 3.393730 2.137984 1.079644 2.159495 43 H 3.399039 3.862471 3.373414 2.160395 1.080019 44 H 2.876366 4.169342 5.146031 5.205142 4.236696 45 H 3.446105 4.434869 5.672245 6.126362 5.453643 46 H 3.357252 3.619753 4.726450 5.488346 5.322322 47 H 3.999703 4.622860 5.535088 5.918225 5.449113 48 H 2.664572 3.047827 3.806084 4.219826 3.951325 31 32 33 34 35 31 C 0.000000 32 H 5.842979 0.000000 33 H 2.879134 4.148172 0.000000 34 H 4.418817 5.252358 5.157519 0.000000 35 H 2.789940 7.032678 4.431293 3.528809 0.000000 36 H 7.750812 9.267776 8.092055 5.311203 5.193946 37 H 9.042191 9.164806 8.999811 5.702393 6.802221 38 H 10.954828 10.099127 10.793259 7.068003 8.923866 39 H 9.444718 8.330337 9.801186 5.027826 8.056725 40 H 7.132023 7.188261 7.786308 2.797107 5.601169 41 H 3.356997 5.088916 4.841879 3.146280 4.416554 42 H 3.376716 7.122028 5.083144 6.901864 5.937525 43 H 2.127776 7.112210 3.743660 6.533594 4.513120 44 H 2.949189 5.147177 2.581760 3.520471 2.464816 45 H 4.132365 4.645706 3.732672 2.361080 3.245498 46 H 4.347874 7.417264 6.337564 2.608258 3.053140 47 H 4.500542 8.586700 6.693949 3.904181 2.517800 48 H 3.198648 7.635909 5.733167 3.698474 2.478576 36 37 38 39 40 36 H 0.000000 37 H 2.297505 0.000000 38 H 4.700031 2.456228 0.000000 39 H 6.280498 4.940431 4.283903 0.000000 40 H 4.740391 4.280257 4.940658 2.472557 0.000000 41 H 8.198917 8.838735 10.155215 7.452823 5.525190 42 H 10.988201 12.175568 13.891716 11.660327 9.547158 43 H 9.585480 11.032396 13.025072 11.554726 9.243997 44 H 5.546757 6.650017 8.642890 8.045810 5.850658 45 H 4.819445 5.399944 7.139734 6.378964 4.346900 46 H 5.809377 6.835852 8.393126 6.287163 3.954884 47 H 5.426864 6.973782 8.848196 7.468591 5.085053 48 H 6.716692 8.085901 9.876890 8.001053 5.624486 41 42 43 44 45 41 H 0.000000 42 H 4.275460 0.000000 43 H 4.940543 2.521981 0.000000 44 H 4.626057 6.214413 4.689770 0.000000 45 H 4.472941 7.183414 6.118417 1.769853 0.000000 46 H 3.388942 6.441467 6.184154 4.648130 4.310929 47 H 4.740274 6.823218 6.073164 4.784502 4.893574 48 H 3.332231 5.110423 4.705735 4.428485 4.765999 46 47 48 46 H 0.000000 47 H 1.771231 0.000000 48 H 1.766834 1.768476 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394990 0.0704355 0.0655687 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.2287435010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.1889433441 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.002669 -0.000256 0.000024 Rot= 1.000000 0.000003 0.000033 -0.000062 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. SCF Done: E(RPW6B95D3) = -1797.53872161 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014590 0.000027532 0.000003562 2 9 0.000016092 0.000023739 0.000002988 3 9 -0.000020997 0.000010412 0.000018252 4 8 -0.000013149 0.000032430 -0.000078813 5 7 -0.000008284 0.000014914 -0.000016120 6 7 0.000015781 -0.000032233 0.000001188 7 7 -0.000032012 -0.000021067 -0.000005460 8 7 0.000025293 0.000017392 0.000015210 9 7 -0.000028257 -0.000023512 -0.000005091 10 6 -0.000009598 0.000027634 0.000003153 11 6 0.000015916 0.000030725 -0.000014901 12 6 0.000003615 -0.000026264 0.000011480 13 6 0.000014609 -0.000005071 0.000019843 14 6 -0.000017774 -0.000034534 0.000006365 15 6 0.000026803 0.000001346 0.000000764 16 6 -0.000015933 -0.000012620 -0.000036170 17 6 -0.000021479 -0.000013019 0.000017854 18 6 0.000021165 -0.000005763 -0.000011055 19 6 0.000031838 0.000057939 -0.000009019 20 6 -0.000002285 -0.000012484 -0.000015811 21 6 -0.000011619 0.000000968 0.000013665 22 6 0.000007394 -0.000014084 0.000017867 23 6 -0.000019846 -0.000022329 0.000009992 24 6 -0.000002939 -0.000005790 -0.000006289 25 6 0.000010269 0.000013377 -0.000005127 26 6 0.000028655 -0.000025761 0.000007847 27 6 0.000019145 0.000004747 0.000000399 28 6 0.000016117 -0.000015982 0.000001873 29 6 -0.000006802 0.000006255 -0.000003734 30 6 -0.000003221 0.000020026 -0.000025712 31 6 -0.000025961 0.000000470 0.000021750 32 1 -0.000023345 -0.000001682 0.000002425 33 1 0.000020271 -0.000012345 0.000006086 34 1 -0.000021172 -0.000014054 0.000045455 35 1 0.000007219 -0.000010516 -0.000005131 36 1 -0.000004381 -0.000002806 -0.000011725 37 1 0.000013963 -0.000004424 0.000000454 38 1 0.000002445 -0.000000675 -0.000010448 39 1 -0.000011334 0.000006302 0.000006757 40 1 -0.000004463 0.000003964 0.000012018 41 1 -0.000001958 0.000005821 0.000006562 42 1 0.000001269 0.000003048 0.000009372 43 1 0.000016693 -0.000014070 0.000003888 44 1 0.000007640 0.000003769 -0.000013253 45 1 -0.000023473 -0.000004369 0.000008312 46 1 -0.000010306 0.000015946 -0.000003830 47 1 0.000006779 0.000007635 0.000002581 48 1 -0.000002970 -0.000000937 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078813 RMS 0.000017527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072123 RMS 0.000014602 Search for a local minimum. Step number 43 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= 1.85D-07 DEPred=-3.27D-09 R=-5.64D+01 Trust test=-5.64D+01 RLast= 5.64D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00000 0.00176 0.00246 0.00281 0.00493 Eigenvalues --- 0.00718 0.00880 0.01111 0.01474 0.01675 Eigenvalues --- 0.01736 0.01820 0.01931 0.01964 0.02116 Eigenvalues --- 0.02147 0.02156 0.02183 0.02185 0.02194 Eigenvalues --- 0.02203 0.02223 0.02254 0.02264 0.02277 Eigenvalues --- 0.02306 0.02323 0.02353 0.02412 0.02483 Eigenvalues --- 0.02527 0.03376 0.03694 0.04636 0.04788 Eigenvalues --- 0.04832 0.04920 0.05261 0.05461 0.05604 Eigenvalues --- 0.05727 0.05799 0.05984 0.06965 0.07219 Eigenvalues --- 0.08062 0.08384 0.08540 0.09340 0.12808 Eigenvalues --- 0.14172 0.15319 0.15705 0.15976 0.15993 Eigenvalues --- 0.15997 0.16003 0.16012 0.16023 0.16044 Eigenvalues --- 0.16063 0.16107 0.16187 0.17005 0.17455 Eigenvalues --- 0.19127 0.19661 0.20869 0.22027 0.22395 Eigenvalues --- 0.22866 0.22967 0.23165 0.23337 0.23819 Eigenvalues --- 0.24249 0.24441 0.24866 0.24951 0.24994 Eigenvalues --- 0.25294 0.25495 0.25980 0.26528 0.27186 Eigenvalues --- 0.28373 0.29181 0.29460 0.30817 0.31415 Eigenvalues --- 0.32697 0.34804 0.35778 0.37369 0.38083 Eigenvalues --- 0.38830 0.39814 0.41119 0.42640 0.43222 Eigenvalues --- 0.44070 0.44203 0.44854 0.45914 0.46246 Eigenvalues --- 0.46985 0.47049 0.47456 0.47489 0.47884 Eigenvalues --- 0.48201 0.48564 0.49270 0.49655 0.50079 Eigenvalues --- 0.50517 0.51351 0.51653 0.53265 0.53982 Eigenvalues --- 0.54514 0.54732 0.56856 0.57856 0.59637 Eigenvalues --- 0.62019 0.62292 0.63581 0.63912 0.65028 Eigenvalues --- 0.65047 0.66717 0.67815 0.68137 0.73018 Eigenvalues --- 0.79074 0.90621 1.38750 Eigenvalue 1 is 3.91D-06 Eigenvector: D75 D73 D76 D74 D13 1 0.38599 0.37781 0.35992 0.35174 -0.25064 D12 D65 D9 D16 D17 1 -0.15792 0.14744 0.14657 -0.14110 0.13780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.69072971D-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=T Rises=F RFO-DIIS coefs: 0.00325 0.98714 0.00960 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00126627 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27794 -0.00000 -0.00005 -0.00000 -0.00006 3.27788 R2 3.23831 0.00001 0.00003 0.00000 0.00003 3.23835 R3 2.56661 -0.00000 -0.00000 -0.00000 -0.00001 2.56660 R4 2.53128 -0.00003 -0.00006 -0.00000 -0.00006 2.53121 R5 2.64692 -0.00004 -0.00009 -0.00000 -0.00010 2.64683 R6 1.83125 0.00005 0.00011 0.00000 0.00012 1.83137 R7 2.54714 0.00000 0.00003 -0.00000 0.00003 2.54717 R8 2.54390 0.00001 0.00002 -0.00000 0.00002 2.54392 R9 2.71737 -0.00000 0.00001 0.00000 0.00001 2.71738 R10 2.49110 0.00001 0.00002 0.00000 0.00002 2.49112 R11 2.56335 -0.00001 -0.00002 -0.00000 -0.00002 2.56333 R12 2.48340 -0.00005 -0.00008 0.00000 -0.00008 2.48332 R13 2.45683 0.00002 0.00004 0.00000 0.00004 2.45687 R14 2.60014 0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18951 -0.00001 -0.00001 0.00000 -0.00001 2.18950 R16 2.03515 -0.00002 -0.00005 -0.00000 -0.00005 2.03510 R17 2.03641 -0.00002 -0.00008 0.00000 -0.00008 2.03633 R18 2.92374 -0.00004 -0.00008 -0.00000 -0.00008 2.92365 R19 2.05487 -0.00000 -0.00003 -0.00000 -0.00003 2.05484 R20 2.05562 0.00001 0.00002 0.00000 0.00002 2.05564 R21 2.95110 -0.00002 0.00004 0.00001 0.00004 2.95115 R22 2.86667 -0.00003 -0.00006 0.00000 -0.00005 2.86662 R23 2.88947 -0.00002 -0.00009 0.00000 -0.00009 2.88938 R24 2.83262 -0.00001 -0.00004 -0.00000 -0.00005 2.83258 R25 2.06075 -0.00001 -0.00001 0.00000 -0.00001 2.06074 R26 2.05597 -0.00002 -0.00006 -0.00000 -0.00006 2.05591 R27 2.05755 -0.00001 -0.00002 0.00000 -0.00002 2.05753 R28 2.05705 -0.00000 -0.00001 0.00000 -0.00001 2.05704 R29 2.58317 0.00002 0.00005 0.00000 0.00005 2.58322 R30 2.03336 -0.00001 -0.00002 0.00000 -0.00002 2.03334 R31 2.77039 0.00000 0.00002 0.00000 0.00002 2.77040 R32 2.69884 -0.00002 -0.00005 -0.00000 -0.00005 2.69879 R33 2.64106 0.00002 0.00005 -0.00000 0.00005 2.64111 R34 2.64015 -0.00001 -0.00001 0.00000 -0.00001 2.64014 R35 2.61004 0.00001 0.00002 0.00000 0.00002 2.61006 R36 2.04341 -0.00001 -0.00004 0.00000 -0.00004 2.04337 R37 2.64156 -0.00001 -0.00003 -0.00000 -0.00003 2.64153 R38 2.04160 -0.00001 -0.00003 0.00000 -0.00003 2.04157 R39 2.63948 -0.00001 -0.00002 -0.00000 -0.00002 2.63946 R40 2.61242 -0.00001 -0.00003 -0.00000 -0.00003 2.61238 R41 2.04169 -0.00001 -0.00004 0.00000 -0.00004 2.04165 R42 2.04081 -0.00001 -0.00005 0.00000 -0.00005 2.04076 R43 2.62799 -0.00001 -0.00001 0.00000 -0.00001 2.62798 R44 2.62569 0.00002 0.00004 -0.00000 0.00004 2.62574 R45 2.61308 -0.00001 -0.00004 -0.00000 -0.00004 2.61304 R46 2.03740 -0.00000 -0.00002 0.00000 -0.00002 2.03738 R47 2.61275 0.00001 0.00001 0.00000 0.00001 2.61276 R48 2.62206 -0.00001 -0.00003 -0.00000 -0.00003 2.62203 R49 2.04023 -0.00001 -0.00002 0.00000 -0.00002 2.04021 R50 2.60770 0.00001 0.00004 0.00000 0.00004 2.60774 R51 2.04094 -0.00002 -0.00006 0.00000 -0.00006 2.04088 A1 1.56064 0.00001 0.00004 0.00000 0.00004 1.56068 A2 1.86485 -0.00003 -0.00011 0.00000 -0.00011 1.86474 A3 1.91596 0.00001 0.00001 0.00000 0.00001 1.91596 A4 2.11961 0.00001 0.00006 0.00000 0.00006 2.11967 A5 2.24499 -0.00002 -0.00007 -0.00000 -0.00007 2.24492 A6 1.78097 -0.00003 -0.00006 0.00000 -0.00005 1.78092 A7 1.78368 -0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95951 0.00001 0.00005 0.00000 0.00005 1.95957 A9 2.01598 0.00002 0.00004 -0.00000 0.00004 2.01601 A10 2.11955 -0.00001 -0.00004 0.00000 -0.00004 2.11951 A11 2.14762 -0.00001 0.00000 0.00000 0.00001 2.14763 A12 1.92815 0.00001 0.00001 -0.00000 0.00001 1.92816 A13 2.13673 -0.00000 0.00000 -0.00000 0.00000 2.13674 A14 2.21826 -0.00000 -0.00002 0.00000 -0.00002 2.21824 A15 1.97414 -0.00004 -0.00009 0.00000 -0.00009 1.97405 A16 1.88690 -0.00000 -0.00018 0.00000 -0.00018 1.88671 A17 1.87825 0.00003 0.00026 -0.00000 0.00026 1.87851 A18 1.92581 0.00000 -0.00011 -0.00000 -0.00011 1.92570 A19 1.89625 0.00002 0.00017 0.00000 0.00018 1.89643 A20 1.90084 -0.00001 -0.00004 -0.00000 -0.00004 1.90079 A21 1.92027 0.00004 0.00011 0.00000 0.00011 1.92039 A22 1.92726 -0.00003 -0.00007 -0.00000 -0.00007 1.92719 A23 1.86258 -0.00001 -0.00008 0.00000 -0.00007 1.86251 A24 1.90328 -0.00001 -0.00000 -0.00000 -0.00000 1.90327 A25 1.93801 -0.00004 -0.00010 -0.00000 -0.00010 1.93791 A26 1.91236 0.00005 0.00014 -0.00000 0.00013 1.91249 A27 1.93831 -0.00000 -0.00009 -0.00000 -0.00009 1.93822 A28 1.91949 -0.00003 -0.00021 -0.00000 -0.00021 1.91927 A29 1.87947 0.00001 0.00003 -0.00000 0.00003 1.87950 A30 1.91669 0.00002 0.00015 0.00001 0.00016 1.91685 A31 1.91402 -0.00001 0.00001 0.00000 0.00002 1.91403 A32 1.89504 0.00001 0.00010 -0.00000 0.00010 1.89514 A33 1.91376 -0.00001 -0.00003 -0.00000 -0.00003 1.91373 A34 1.93116 -0.00001 -0.00004 0.00000 -0.00004 1.93112 A35 1.92709 0.00000 -0.00000 -0.00000 -0.00001 1.92708 A36 1.90096 0.00001 0.00004 0.00000 0.00004 1.90099 A37 1.89436 0.00000 0.00004 0.00000 0.00005 1.89441 A38 1.89588 0.00000 -0.00001 -0.00000 -0.00001 1.89587 A39 1.98507 -0.00001 -0.00004 -0.00000 -0.00004 1.98504 A40 2.14204 0.00002 0.00012 0.00000 0.00012 2.14216 A41 2.15606 -0.00002 -0.00009 -0.00000 -0.00009 2.15597 A42 1.92918 -0.00001 -0.00002 0.00000 -0.00002 1.92917 A43 2.11108 -0.00000 -0.00010 -0.00000 -0.00010 2.11098 A44 2.24257 0.00001 0.00012 0.00000 0.00012 2.24270 A45 1.99031 -0.00000 -0.00003 -0.00000 -0.00003 1.99028 A46 2.08541 -0.00002 -0.00009 0.00000 -0.00009 2.08533 A47 2.20740 0.00002 0.00012 0.00000 0.00012 2.20752 A48 2.11657 0.00004 0.00016 0.00000 0.00016 2.11673 A49 2.09152 -0.00003 -0.00013 -0.00000 -0.00013 2.09139 A50 2.07510 -0.00000 -0.00004 -0.00000 -0.00004 2.07506 A51 2.10857 -0.00000 0.00001 0.00000 0.00001 2.10858 A52 2.09487 0.00001 0.00008 0.00000 0.00008 2.09496 A53 2.07956 -0.00001 -0.00009 -0.00000 -0.00010 2.07946 A54 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0.00001 -0.00009 -3.07239 D43 -0.94700 -0.00002 -0.00010 0.00001 -0.00009 -0.94709 D44 1.11505 -0.00002 -0.00008 0.00001 -0.00007 1.11497 D45 1.08637 0.00000 -0.00005 0.00001 -0.00005 1.08632 D46 -3.07152 0.00001 -0.00006 0.00001 -0.00005 -3.07157 D47 -1.00947 0.00001 -0.00004 0.00001 -0.00003 -1.00951 D48 0.06405 0.00000 0.00006 -0.00000 0.00005 0.06410 D49 -3.08000 0.00001 0.00033 -0.00000 0.00033 -3.07967 D50 2.15682 0.00002 0.00009 0.00000 0.00009 2.15690 D51 -0.98723 0.00003 0.00036 0.00000 0.00036 -0.98687 D52 -2.02283 0.00001 0.00011 -0.00000 0.00011 -2.02273 D53 1.11631 0.00002 0.00038 -0.00000 0.00038 1.11669 D54 1.01203 -0.00001 -0.00086 0.00001 -0.00085 1.01118 D55 3.10922 -0.00001 -0.00086 0.00001 -0.00085 3.10837 D56 -1.07445 -0.00002 -0.00089 0.00001 -0.00088 -1.07534 D57 -1.11491 0.00001 -0.00064 0.00001 -0.00063 -1.11554 D58 0.98228 0.00001 -0.00064 0.00001 -0.00062 0.98166 D59 3.08180 0.00001 -0.00067 0.00001 -0.00066 3.08113 D60 3.08722 -0.00000 -0.00087 0.00001 -0.00086 3.08636 D61 -1.09877 -0.00000 -0.00086 0.00001 -0.00085 -1.09963 D62 1.00074 -0.00001 -0.00090 0.00001 -0.00089 0.99984 D63 2.30412 -0.00000 -0.00138 0.00000 -0.00138 2.30275 D64 -0.84405 0.00001 -0.00081 -0.00002 -0.00082 -0.84488 D65 -1.84094 -0.00001 -0.00152 0.00000 -0.00152 -1.84246 D66 1.29408 -0.00000 -0.00096 -0.00002 -0.00097 1.29310 D67 0.25172 -0.00000 -0.00135 0.00000 -0.00135 0.25037 D68 -2.89645 0.00001 -0.00079 -0.00001 -0.00080 -2.89725 D69 -0.01057 -0.00001 -0.00004 -0.00000 -0.00005 -0.01062 D70 -3.14023 -0.00000 0.00006 -0.00000 0.00006 -3.14018 D71 3.10260 -0.00000 0.00003 -0.00000 0.00002 3.10262 D72 -0.02706 0.00000 0.00013 0.00000 0.00013 -0.02694 D73 2.87831 0.00001 0.00177 0.00002 0.00178 2.88010 D74 -0.26397 0.00001 0.00185 0.00002 0.00187 -0.26210 D75 -0.27580 0.00000 0.00167 0.00001 0.00168 -0.27412 D76 2.86511 0.00000 0.00174 0.00001 0.00176 2.86687 D77 3.13003 -0.00000 0.00001 0.00001 0.00002 3.13005 D78 -0.03219 -0.00000 0.00003 0.00001 0.00004 -0.03216 D79 -0.01088 -0.00000 -0.00006 0.00000 -0.00006 -0.01094 D80 3.11008 -0.00000 -0.00005 0.00001 -0.00004 3.11004 D81 -3.13323 0.00000 0.00003 -0.00001 0.00003 -3.13320 D82 0.00078 0.00000 -0.00004 -0.00001 -0.00005 0.00073 D83 0.00769 0.00000 0.00011 -0.00000 0.00010 0.00780 D84 -3.14148 0.00000 0.00004 -0.00000 0.00003 -3.14145 D85 0.00617 0.00000 -0.00001 -0.00000 -0.00001 0.00616 D86 3.13794 -0.00000 -0.00001 0.00000 -0.00001 3.13793 D87 -3.11497 0.00000 -0.00003 -0.00000 -0.00003 -3.11500 D88 0.01681 0.00000 -0.00003 -0.00000 -0.00003 0.01678 D89 3.14081 -0.00000 0.00005 -0.00000 0.00005 3.14086 D90 0.00184 -0.00000 0.00004 -0.00000 0.00004 0.00188 D91 0.00895 0.00000 0.00006 -0.00000 0.00005 0.00900 D92 -3.13002 0.00000 0.00004 -0.00000 0.00004 -3.12998 D93 3.13924 0.00000 -0.00001 0.00000 -0.00001 3.13923 D94 0.00010 0.00000 -0.00007 0.00000 -0.00006 0.00003 D95 -0.00498 0.00000 0.00001 0.00000 0.00001 -0.00497 D96 3.13906 -0.00000 -0.00005 0.00000 -0.00005 3.13901 D97 0.00015 -0.00000 -0.00008 0.00000 -0.00008 0.00007 D98 -3.13378 -0.00000 -0.00001 0.00000 -0.00001 -3.13378 D99 3.13927 -0.00000 -0.00002 0.00000 -0.00002 3.13925 D100 0.00535 0.00000 0.00005 0.00000 0.00005 0.00540 D101 3.13445 0.00000 0.00012 0.00000 0.00012 3.13457 D102 -0.01717 0.00000 0.00010 0.00000 0.00011 -0.01706 D103 -0.00482 -0.00001 -0.00014 0.00000 -0.00014 -0.00496 D104 3.12675 -0.00001 -0.00016 0.00000 -0.00016 3.12660 D105 0.03255 0.00001 0.00003 -0.00000 0.00003 0.03258 D106 -3.13438 -0.00001 -0.00024 -0.00000 -0.00024 -3.13462 D107 -3.11142 0.00002 0.00030 0.00000 0.00030 -3.11112 D108 0.00483 0.00001 0.00003 0.00000 0.00003 0.00486 D109 -3.13954 0.00000 0.00007 -0.00000 0.00007 -3.13947 D110 -0.00062 0.00001 0.00016 -0.00000 0.00016 -0.00047 D111 0.01218 0.00000 0.00009 -0.00000 0.00008 0.01227 D112 -3.13209 0.00000 0.00017 -0.00000 0.00017 -3.13192 D113 -3.13802 0.00000 0.00004 0.00000 0.00004 -3.13798 D114 -0.00485 -0.00000 -0.00009 0.00000 -0.00009 -0.00493 D115 0.00626 0.00000 -0.00005 0.00000 -0.00005 0.00621 D116 3.13943 -0.00000 -0.00018 0.00000 -0.00017 3.13925 D117 -0.00620 -0.00000 -0.00007 0.00000 -0.00007 -0.00627 D118 3.13001 -0.00001 -0.00008 0.00000 -0.00008 3.12993 D119 -3.13923 0.00000 0.00006 -0.00000 0.00006 -3.13917 D120 -0.00301 -0.00000 0.00005 -0.00000 0.00005 -0.00296 D121 3.11728 -0.00002 -0.00019 -0.00000 -0.00019 3.11709 D122 0.00074 0.00000 0.00008 -0.00000 0.00008 0.00082 D123 -0.01907 -0.00001 -0.00018 -0.00000 -0.00018 -0.01925 D124 -3.13561 0.00000 0.00009 -0.00000 0.00009 -3.13552 Item Value Threshold Converged? Maximum Force 0.000072 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.005575 0.000006 NO RMS Displacement 0.001266 0.000004 NO Predicted change in Energy=-1.846103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904988 8.064277 6.675682 2 9 0 -1.752095 11.004186 3.035847 3 9 0 2.296333 9.258812 -0.100024 4 8 0 1.182302 8.323110 4.443769 5 7 0 1.088858 11.261555 5.002164 6 7 0 2.345369 11.047039 5.440353 7 7 0 2.230160 12.965978 4.247760 8 7 0 -0.469176 7.321263 6.504808 9 7 0 3.560770 4.031848 12.060173 10 6 0 2.985804 12.095775 4.963106 11 6 0 1.043352 12.403345 4.290507 12 6 0 0.041199 10.303143 5.229383 13 6 0 0.060703 9.131444 4.219258 14 6 0 -1.251237 8.299377 4.378399 15 6 0 -1.236348 7.070966 3.468123 16 6 0 -1.416645 7.872526 5.805721 17 6 0 -2.172757 7.350948 8.051048 18 6 0 -0.872583 7.022503 7.785898 19 6 0 2.813044 4.542559 11.337322 20 6 0 0.073906 6.393682 8.712179 21 6 0 -0.174339 6.353351 10.086977 22 6 0 0.717560 5.746460 10.949454 23 6 0 1.888249 5.170100 10.448209 24 6 0 2.150173 5.213543 9.076935 25 6 0 1.249482 5.820064 8.221390 26 6 0 0.169082 9.642184 2.794994 27 6 0 1.207102 9.217011 1.972984 28 6 0 1.289298 9.684032 0.674072 29 6 0 0.369482 10.570379 0.144972 30 6 0 -0.666697 11.007040 0.957908 31 6 0 -0.744670 10.537898 2.253325 32 1 0 4.037221 12.242241 5.144335 33 1 0 0.133743 12.770096 3.844092 34 1 0 1.064423 7.914945 5.314801 35 1 0 -2.087818 8.945193 4.109626 36 1 0 -2.732568 7.191884 8.956078 37 1 0 -1.064019 6.817232 10.490100 38 1 0 0.522192 5.721195 12.011696 39 1 0 3.056712 4.769611 8.691754 40 1 0 1.444409 5.849632 7.159616 41 1 0 1.945729 8.532859 2.358657 42 1 0 0.472466 10.911542 -0.874149 43 1 0 -1.409214 11.707124 0.604457 44 1 0 -0.911005 10.826158 5.183061 45 1 0 0.174127 9.901053 6.231360 46 1 0 -0.369838 6.454990 3.699087 47 1 0 -2.138604 6.477984 3.608776 48 1 0 -1.178011 7.372869 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818779 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664158 4.216764 4.771023 0.000000 5 N 5.382755 3.464629 5.612601 2.992489 0.000000 6 N 6.163534 4.751073 5.822022 3.125011 1.347904 7 N 7.502748 4.601708 5.714077 4.763680 2.185578 8 N 2.552342 5.219530 7.417947 2.824705 4.495699 9 N 9.330555 12.580878 13.296253 9.059892 10.401659 10 C 7.340799 5.230065 5.844571 4.213708 2.072644 11 C 6.332927 3.368433 5.543899 4.085476 1.346184 12 C 3.972948 2.918727 5.880377 2.416575 1.437975 13 C 3.996022 2.862492 4.865229 1.400640 2.491469 14 C 2.840365 3.060931 5.793275 2.434532 3.826176 15 C 3.749595 3.990373 5.477059 2.893029 5.031988 16 C 1.734579 4.194285 7.112371 2.968580 4.290544 17 C 1.713660 6.218950 9.489609 5.021352 5.935206 18 C 2.539398 6.260218 8.788109 4.133274 5.437462 19 C 8.174918 11.467677 12.382363 8.029505 9.394251 20 C 3.976433 7.537359 9.529065 4.813581 6.204074 21 C 4.692616 8.592905 10.877542 6.129129 7.179238 22 C 6.063024 9.816723 11.701286 7.012777 8.119384 23 C 6.751544 10.110973 11.320306 6.818588 8.210010 24 C 6.280713 9.233309 10.030062 5.663251 7.369437 25 C 4.968433 7.923033 9.064591 4.532127 6.324479 26 C 5.196099 2.367273 3.612934 2.342014 2.887897 27 C 6.352437 3.616701 2.342121 2.627633 3.656511 28 C 7.498998 4.070732 1.339461 4.009261 4.610979 29 C 7.723527 3.611985 2.343712 4.918389 4.958582 30 C 6.809019 2.344340 3.599315 4.772159 4.416192 31 C 5.508450 1.358186 4.052408 3.662861 3.382546 32 H 8.245888 6.284479 6.279717 4.899076 3.110434 33 H 6.276664 2.707043 5.706309 4.608120 2.128161 34 H 4.198872 4.761283 5.713485 0.969118 3.361270 35 H 2.833447 2.346309 6.086073 3.345492 4.031553 36 H 2.447653 7.109438 10.562908 6.080034 6.840976 37 H 4.415209 8.577290 11.375588 6.623574 7.382704 38 H 6.760816 10.660592 12.741902 8.029895 8.952666 39 H 7.103608 9.694526 9.900831 5.846892 7.722102 40 H 4.904702 7.334339 8.065398 3.682746 5.836944 41 H 6.510433 4.498883 2.587478 2.230360 3.894629 42 H 8.747232 4.499481 2.580170 5.956854 5.918910 43 H 7.236536 2.554084 4.496844 5.736534 5.077274 44 H 3.719122 2.312932 6.376094 3.345704 2.054689 45 H 3.612771 3.890827 6.708402 2.588784 2.049054 46 H 4.228110 4.800595 5.422465 2.540387 5.189304 47 H 3.536889 4.578662 6.415362 3.889746 5.936379 48 H 4.640906 3.726995 4.690215 3.248668 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789169 6.651578 0.000000 9 N 9.721735 11.942487 7.610702 0.000000 10 C 1.318245 1.356455 6.091773 10.757596 0.000000 11 C 2.203851 1.314115 5.746167 11.695600 2.078488 12 C 2.430450 3.584108 3.283108 9.918478 3.457620 13 C 3.221844 4.405793 2.963320 9.986806 4.230460 14 C 4.648974 5.823603 2.467780 10.018825 5.719007 15 C 5.703293 6.882999 3.142079 10.299121 6.731289 16 C 4.935968 6.455206 1.300120 8.868124 6.158523 17 C 6.394551 8.085743 2.300854 7.743568 7.658951 18 C 5.661598 7.580919 1.375931 6.846025 6.970897 19 C 8.792112 11.025227 6.468953 1.158634 9.884915 20 C 6.125204 8.232590 2.455164 5.380106 7.419473 21 C 7.069000 9.143572 3.722327 4.820157 8.319616 22 C 7.816399 9.966047 4.862430 3.501061 9.016379 23 C 7.734727 9.966854 5.073004 2.586768 8.902582 24 C 6.876955 9.133870 4.233120 3.505124 8.061451 25 C 6.021329 8.235020 2.855527 4.824523 7.281194 26 C 3.702400 4.172071 4.422304 11.350020 4.319113 27 C 4.082561 4.502889 5.190491 11.583482 4.515739 28 C 5.068580 4.942432 6.532410 12.913173 5.204848 29 C 5.672071 5.102341 7.190801 13.960971 5.690904 30 C 5.400597 4.801286 6.662738 13.776250 5.528808 31 C 4.468188 4.327003 5.338328 12.531551 4.866860 32 H 2.092486 2.143154 6.809885 10.745528 1.076927 33 H 3.226184 2.143895 6.093661 12.474192 3.137062 34 H 3.386237 5.292490 2.029902 8.173753 4.614622 35 H 5.083476 5.901756 3.315727 10.920563 6.032929 36 H 7.280658 8.951932 3.338923 7.695929 8.525946 37 H 7.417219 9.360849 4.060842 5.622470 8.649379 38 H 8.652811 10.755590 5.819694 3.476953 9.817702 39 H 7.105190 9.360165 4.870887 3.484913 8.220738 40 H 5.548030 7.729080 2.501255 5.639041 6.798151 41 H 3.997206 4.827230 4.948767 10.816046 4.534234 42 H 6.587796 5.791731 8.259892 14.972124 6.464737 43 H 6.157799 5.301265 7.411720 14.657558 6.202020 44 H 3.273982 3.914146 3.771806 10.651482 4.104319 45 H 2.579393 4.189953 2.672813 8.938231 3.785605 46 H 5.611709 7.032354 2.938089 9.551390 6.684051 47 H 6.658600 7.847832 3.447479 10.482965 7.723558 48 H 5.917146 6.798890 4.142317 11.246151 6.789012 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417018 1.547131 0.000000 14 C 4.702703 2.531727 1.561681 0.000000 15 C 5.857270 3.896297 2.547963 1.528993 0.000000 16 C 5.373619 2.892295 2.506850 1.498936 2.477776 17 C 7.071898 4.645303 4.779239 3.903468 4.685985 18 C 6.696419 4.258328 4.247302 3.658529 4.333342 19 C 10.704269 8.841627 8.905060 8.891494 9.204060 20 C 7.523767 5.235916 5.261355 4.916231 5.447532 21 C 8.466656 6.264466 6.496397 6.126548 6.741815 22 C 9.421350 7.344388 7.562084 7.319310 7.844896 23 C 9.536823 7.549561 7.604736 7.516072 7.880229 24 C 8.707939 6.719781 6.581251 6.570251 6.810090 25 C 7.670327 5.523590 5.328743 5.212405 5.507963 26 C 3.259588 2.525762 1.516947 2.515474 3.006576 27 C 3.943407 3.625349 2.523351 3.559706 3.579301 28 C 4.531418 4.763602 3.792511 4.700386 4.584073 29 C 4.582502 5.102002 4.331937 5.070117 5.086051 30 C 3.997518 4.386581 3.831889 4.401465 4.703016 31 C 3.290444 3.087009 2.547868 3.127863 3.706360 32 H 3.117407 4.442469 5.132789 6.640830 7.573791 33 H 1.077581 2.830804 3.658671 4.710730 5.873549 34 H 4.603842 2.599572 1.920296 2.527235 3.068561 35 H 4.668592 2.762353 2.159363 1.090498 2.156213 36 H 7.948865 5.591240 5.831100 4.937209 5.689548 37 H 8.607010 6.406888 6.778203 6.291636 7.028672 38 H 10.224455 8.199107 8.518501 8.249805 8.826493 39 H 9.038722 7.190362 6.928555 7.044338 7.142333 40 H 7.165458 5.052579 4.618510 4.582894 4.722842 41 H 4.418935 3.873268 2.715412 3.788728 3.673372 42 H 5.406021 6.148923 5.411201 6.114232 6.043625 43 H 4.481826 5.046266 4.675635 5.087272 5.452011 44 H 2.665273 1.087374 2.178346 2.673549 4.141054 45 H 3.283889 1.087797 2.157248 2.833812 4.199323 46 H 6.142460 4.161615 2.760317 2.154088 1.087939 47 H 6.760141 4.691455 3.500070 2.167306 1.088796 48 H 5.807263 4.235991 2.801829 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466034 4.221482 0.000000 21 C 4.709604 3.022232 2.496052 3.710362 1.397613 22 C 5.960954 4.396485 3.763632 2.447626 2.416317 23 C 6.306990 5.195600 4.259283 1.428137 2.793348 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142015 3.752912 2.477635 3.712920 1.397101 26 C 3.835454 6.193552 5.732096 10.294080 6.750919 27 C 4.835449 7.200590 6.552169 10.588691 7.394057 28 C 6.077623 8.476372 7.895285 11.935721 8.770105 29 C 6.520180 8.906949 8.515509 12.945049 9.535680 30 C 5.821417 8.120829 7.908247 12.713393 9.053192 31 C 4.491690 6.768284 6.556198 11.450783 7.717603 32 H 7.019722 8.422444 7.637388 9.956747 7.914735 33 H 5.498898 7.237788 7.041686 11.446375 8.022500 34 H 2.529526 4.276035 3.264164 7.120493 3.851953 35 H 2.116087 4.252486 4.323020 9.779633 5.689178 36 H 3.481332 1.075997 2.203986 6.591135 2.927953 37 H 4.814706 2.731872 2.718730 4.574226 2.152968 38 H 6.848462 5.060195 4.636396 2.663075 3.397059 39 H 6.161833 5.866954 4.619032 2.666450 3.396344 40 H 3.756429 4.016528 2.671387 4.586375 2.141196 41 H 4.860438 7.124757 6.299127 9.863628 6.960391 42 H 7.577931 9.966654 9.588024 13.970049 10.605075 43 H 6.461993 8.660888 8.591085 13.577660 9.806501 44 H 3.060608 4.679151 4.609124 9.551287 5.750788 45 H 2.612785 3.914353 3.434857 7.858002 4.297227 46 H 2.746475 4.795084 4.156543 8.492983 5.033067 47 H 2.700470 4.527362 4.398597 9.380571 5.563005 48 H 3.426836 5.714421 5.382090 10.167988 6.486012 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006709 9.053879 9.029218 7.937277 6.724704 27 C 8.714690 9.636461 9.416522 8.208731 7.112217 28 C 10.091504 11.018839 10.782768 9.556907 8.479023 29 C 10.813072 11.837575 11.731426 10.566291 9.411079 30 C 10.258613 11.376329 11.430811 10.364264 9.128781 31 C 8.899540 10.035868 10.144045 9.126364 7.864630 32 H 8.766184 9.322807 9.097491 8.272176 7.647491 33 H 8.957854 10.007920 10.220205 9.410108 8.289062 34 H 5.171728 6.047475 5.879179 4.757108 3.587622 35 H 6.790270 8.055140 8.380816 7.520634 6.149033 36 H 2.920035 4.238653 5.259850 5.269687 4.275322 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860289 3.387271 2.139819 1.079924 41 H 8.304931 9.114505 8.760839 7.496327 6.497358 42 H 11.888724 12.904873 12.773582 11.589046 10.452547 43 H 10.959288 12.127310 12.268064 11.252498 9.987182 44 H 6.678104 7.855370 8.218796 7.485620 6.241805 45 H 5.251038 6.310022 6.565208 5.828791 4.665949 46 H 6.391690 7.365615 7.231912 6.067364 4.845261 47 H 6.770595 7.910648 8.043877 7.063511 5.760920 48 H 7.795465 8.883873 8.868113 7.746106 6.474151 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373342 2.712960 2.384857 1.379957 32 H 5.219406 5.217189 5.837701 6.421920 6.417066 33 H 3.299346 4.156628 4.572540 4.310199 3.475504 34 H 3.183460 3.589356 4.971579 5.853324 5.616079 35 H 2.703267 3.936448 4.873789 4.939436 4.025435 36 H 7.237576 8.269567 9.538230 9.933405 9.099119 37 H 8.289484 9.135545 10.493380 11.097869 10.419935 38 H 10.022297 10.652021 12.034709 12.820180 12.310152 39 H 8.176317 8.266940 9.568621 10.673218 10.610451 40 H 5.921135 6.188433 7.535844 8.523270 8.337674 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137987 1.079633 2.159455 43 H 3.399036 3.862466 3.373384 2.160342 1.079989 44 H 2.875978 4.168973 5.145558 5.204557 4.236075 45 H 3.446107 4.434943 5.672226 6.126196 5.453392 46 H 3.356490 3.618692 4.725480 5.487691 5.321969 47 H 3.999978 4.622968 5.535499 5.919133 5.450318 48 H 2.664986 3.048436 3.806710 4.220473 3.951939 31 32 33 34 35 31 C 0.000000 32 H 5.842020 0.000000 33 H 2.878342 4.148060 0.000000 34 H 4.418748 5.252816 5.157678 0.000000 35 H 2.790450 7.032585 4.431221 3.528523 0.000000 36 H 7.750771 9.266366 8.091019 5.310260 5.194025 37 H 9.043771 9.166819 9.002257 5.702539 6.803442 38 H 10.955882 10.101491 10.795723 7.067882 8.924629 39 H 9.443358 8.329813 9.800578 5.026545 8.055902 40 H 7.130469 7.186757 7.784816 2.795219 5.600139 41 H 3.357011 5.088600 4.841899 3.145998 4.416493 42 H 3.376704 7.120420 5.082397 6.901675 5.937980 43 H 2.127786 7.110590 3.742440 6.533517 4.513865 44 H 2.948578 5.147012 2.581323 3.520630 2.464788 45 H 4.132133 4.646104 3.732571 2.361638 3.245276 46 H 4.347513 7.416414 6.336812 2.607510 3.053049 47 H 4.501467 8.586351 6.693998 3.903173 2.518045 48 H 3.199108 7.636105 5.733031 3.698591 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297311 0.000000 38 H 4.700339 2.456139 0.000000 39 H 6.281165 4.940367 4.283844 0.000000 40 H 4.740892 4.280255 4.940613 2.472532 0.000000 41 H 8.198210 8.838683 10.154460 7.450130 5.522701 42 H 10.988243 12.176630 13.891982 11.657965 9.545103 43 H 9.585835 11.034316 13.026387 11.553266 9.242482 44 H 5.546323 6.652785 8.645516 8.045835 5.849833 45 H 4.817941 5.401835 7.141753 6.379227 4.346180 46 H 5.810462 6.836005 8.392475 6.285576 3.953886 47 H 5.427346 6.972979 8.846560 7.466358 5.083431 48 H 6.717034 8.086102 9.876448 7.999726 5.623539 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213782 4.689129 0.000000 45 H 4.473070 7.183200 6.118079 1.769819 0.000000 46 H 3.387646 6.440871 6.184008 4.647812 4.310877 47 H 4.739946 6.824277 6.074689 4.784558 4.893268 48 H 3.332805 5.111117 4.706342 4.428248 4.766195 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395157 0.0704340 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3121012481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2722986492 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.002673 0.000256 -0.000021 Rot= 1.000000 -0.000003 -0.000033 0.000062 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000722 -0.000001642 -0.000001659 2 9 0.000000169 -0.000000622 -0.000000764 3 9 0.000002541 0.000001616 0.000000954 4 8 0.000000936 0.000000675 0.000000172 5 7 -0.000001078 -0.000000193 0.000000410 6 7 -0.000001191 0.000001245 0.000001355 7 7 -0.000001019 0.000001068 0.000001593 8 7 -0.000000176 -0.000000449 -0.000000805 9 7 -0.000001210 0.000000368 0.000001001 10 6 -0.000001548 0.000001268 0.000001806 11 6 -0.000001307 0.000000528 0.000001406 12 6 -0.000000614 0.000000370 0.000000524 13 6 -0.000000205 -0.000000091 -0.000000223 14 6 0.000000810 0.000000067 -0.000000867 15 6 0.000001467 -0.000000448 -0.000000947 16 6 0.000000390 -0.000001334 -0.000000909 17 6 -0.000000669 -0.000001585 -0.000001409 18 6 -0.000000453 -0.000001036 -0.000000595 19 6 -0.000000996 0.000000284 0.000000638 20 6 -0.000000683 -0.000000368 -0.000000547 21 6 -0.000001360 -0.000000980 -0.000000629 22 6 -0.000001641 -0.000000551 -0.000000246 23 6 -0.000000913 -0.000000118 0.000000209 24 6 -0.000000226 0.000000209 0.000000343 25 6 -0.000000246 0.000000011 0.000000036 26 6 0.000000677 0.000000430 0.000000139 27 6 0.000001311 0.000000740 0.000000914 28 6 0.000001886 0.000001240 0.000000461 29 6 0.000001540 0.000000948 0.000000112 30 6 0.000000878 0.000000161 0.000000433 31 6 0.000000872 0.000000030 -0.000000510 32 1 -0.000001510 0.000001715 0.000002345 33 1 -0.000001121 0.000000137 0.000000448 34 1 0.000000338 0.000000189 0.000000487 35 1 0.000000669 -0.000001071 -0.000001055 36 1 -0.000000978 -0.000001856 -0.000001746 37 1 -0.000001711 -0.000001364 -0.000000979 38 1 -0.000001935 -0.000000882 -0.000000329 39 1 0.000000099 0.000000795 0.000000790 40 1 0.000000398 0.000000278 0.000000172 41 1 0.000001474 0.000001279 0.000000793 42 1 0.000002138 0.000000959 0.000000538 43 1 0.000001042 -0.000000128 -0.000000397 44 1 -0.000000944 -0.000000603 -0.000000364 45 1 -0.000000909 -0.000000100 -0.000000062 46 1 0.000001814 -0.000000077 -0.000000694 47 1 0.000001938 -0.000000809 -0.000001568 48 1 0.000001978 -0.000000304 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000097 Search for a local minimum. Step number 44 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -1.85D-07 DEPred=-1.85D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.62D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00002 0.00236 0.00321 0.00528 0.00572 Eigenvalues --- 0.00777 0.00912 0.01101 0.01468 0.01545 Eigenvalues --- 0.01721 0.01857 0.01910 0.02031 0.02118 Eigenvalues --- 0.02153 0.02158 0.02183 0.02186 0.02192 Eigenvalues --- 0.02206 0.02241 0.02254 0.02265 0.02275 Eigenvalues --- 0.02308 0.02321 0.02358 0.02407 0.02496 Eigenvalues --- 0.02533 0.03269 0.03681 0.04637 0.04749 Eigenvalues --- 0.04785 0.04929 0.05147 0.05429 0.05603 Eigenvalues --- 0.05730 0.05818 0.06023 0.06867 0.07232 Eigenvalues --- 0.08138 0.08499 0.08814 0.09420 0.12562 Eigenvalues --- 0.14964 0.15453 0.15660 0.15928 0.15985 Eigenvalues --- 0.15993 0.15997 0.16006 0.16023 0.16054 Eigenvalues --- 0.16071 0.16116 0.16180 0.17325 0.17445 Eigenvalues --- 0.19078 0.19921 0.20922 0.22033 0.22400 Eigenvalues --- 0.22461 0.22925 0.22982 0.23301 0.23840 Eigenvalues --- 0.24166 0.24394 0.24645 0.24929 0.24980 Eigenvalues --- 0.25110 0.25414 0.25879 0.25974 0.27439 Eigenvalues --- 0.28287 0.29173 0.29744 0.30678 0.31181 Eigenvalues --- 0.32626 0.34654 0.36363 0.36852 0.38517 Eigenvalues --- 0.39011 0.39614 0.40863 0.42651 0.43234 Eigenvalues --- 0.43861 0.44524 0.45161 0.45740 0.45999 Eigenvalues --- 0.46434 0.47065 0.47165 0.47545 0.47988 Eigenvalues --- 0.48386 0.48637 0.49347 0.49533 0.50161 Eigenvalues --- 0.50355 0.50972 0.51405 0.53085 0.53616 Eigenvalues --- 0.54506 0.54789 0.56571 0.58368 0.59632 Eigenvalues --- 0.61998 0.62025 0.63014 0.63839 0.64896 Eigenvalues --- 0.65027 0.66633 0.67878 0.68302 0.73496 Eigenvalues --- 0.79056 0.92316 1.38692 Eigenvalue 1 is 2.10D-05 Eigenvector: D58 D61 D59 D57 D62 1 0.24346 0.23830 0.23670 0.23353 0.23154 D60 D65 D55 D67 D56 1 0.22837 -0.21874 0.21622 -0.21613 0.20946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.14966380D-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: 0.99866 0.00134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00001 0.00001 3.27789 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00001 2.64683 R6 1.83137 0.00000 -0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 -0.00000 -0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 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0.00001 -0.00492 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13926 D117 -0.00627 -0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 -0.00000 -0.00001 -0.00001 -0.00297 D121 3.11709 0.00000 0.00000 -0.00002 -0.00002 3.11707 D122 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00081 D123 -0.01925 0.00000 0.00000 -0.00001 -0.00001 -0.01926 D124 -3.13552 0.00000 -0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.715858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905005 8.064183 6.675673 2 9 0 -1.752061 11.004255 3.035806 3 9 0 2.296313 9.258700 -0.100032 4 8 0 1.182294 8.323143 4.443792 5 7 0 1.088862 11.261586 5.002149 6 7 0 2.345358 11.047067 5.440379 7 7 0 2.230189 12.966022 4.247808 8 7 0 -0.469143 7.321305 6.504836 9 7 0 3.560788 4.031851 12.060185 10 6 0 2.985810 12.095805 4.963160 11 6 0 1.043382 12.403383 4.290501 12 6 0 0.041186 10.303191 5.229366 13 6 0 0.060692 9.131472 4.219259 14 6 0 -1.251243 8.299416 4.378425 15 6 0 -1.236403 7.071024 3.468115 16 6 0 -1.416622 7.872540 5.805743 17 6 0 -2.172770 7.350835 8.051026 18 6 0 -0.872570 7.022474 7.785902 19 6 0 2.813052 4.542553 11.337338 20 6 0 0.073922 6.393662 8.712184 21 6 0 -0.174331 6.353326 10.086980 22 6 0 0.717568 5.746441 10.949460 23 6 0 1.888264 5.170093 10.448221 24 6 0 2.150196 5.213543 9.076951 25 6 0 1.249508 5.820061 8.221403 26 6 0 0.169071 9.642176 2.794977 27 6 0 1.207077 9.216959 1.972974 28 6 0 1.289285 9.683955 0.674054 29 6 0 0.369493 10.570317 0.144939 30 6 0 -0.666674 11.007021 0.957866 31 6 0 -0.744659 10.537908 2.253292 32 1 0 4.037220 12.242268 5.144426 33 1 0 0.133790 12.770134 3.844052 34 1 0 1.064423 7.915009 5.314836 35 1 0 -2.087819 8.945249 4.109691 36 1 0 -2.732598 7.191701 8.956035 37 1 0 -1.064015 6.817202 10.490098 38 1 0 0.522193 5.721172 12.011700 39 1 0 3.056738 4.769618 8.691772 40 1 0 1.444444 5.849631 7.159630 41 1 0 1.945687 8.532795 2.358658 42 1 0 0.472482 10.911460 -0.874189 43 1 0 -1.409169 11.707121 0.604403 44 1 0 -0.911005 10.826229 5.183023 45 1 0 0.174088 9.901117 6.231351 46 1 0 -0.369838 6.455085 3.698975 47 1 0 -2.138615 6.477996 3.608856 48 1 0 -1.178196 7.372953 2.423910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818914 0.000000 3 F 8.625008 5.410155 0.000000 4 O 4.664157 4.216779 4.771021 0.000000 5 N 5.382846 3.464616 5.612641 2.992480 0.000000 6 N 6.163591 4.751069 5.822097 3.125006 1.347905 7 N 7.502850 4.601717 5.714221 4.763697 2.185580 8 N 2.552347 5.219594 7.417919 2.824681 4.495693 9 N 9.330550 12.580946 13.296230 9.059905 10.401700 10 C 7.340870 5.230067 5.844697 4.213714 2.072644 11 C 6.333045 3.368430 5.543974 4.085480 1.346184 12 C 3.973034 2.918721 5.880395 2.416577 1.437975 13 C 3.996052 2.862508 4.865230 1.400643 2.491472 14 C 2.840354 3.060980 5.793268 2.434530 3.826169 15 C 3.749537 3.990376 5.477014 2.893068 5.031990 16 C 1.734586 4.194366 7.112349 2.968555 4.290553 17 C 1.713660 6.219076 9.489595 5.021352 5.935307 18 C 2.539402 6.260312 8.788088 4.133268 5.437515 19 C 8.174912 11.467750 12.382346 8.029521 9.394299 20 C 3.976434 7.537443 9.529041 4.813580 6.204123 21 C 4.692615 8.592987 10.877523 6.129126 7.179288 22 C 6.063021 9.816802 11.701268 7.012780 8.119433 23 C 6.751541 10.111048 11.320285 6.818598 8.210056 24 C 6.280712 9.233384 10.030038 5.663269 7.369482 25 C 4.968434 7.923111 9.064564 4.532139 6.324523 26 C 5.196133 2.367278 3.612934 2.342020 2.887925 27 C 6.352439 3.616703 2.342121 2.627634 3.656552 28 C 7.499011 4.070731 1.339461 4.009262 4.611019 29 C 7.723570 3.611982 2.343712 4.918391 4.958612 30 C 6.809092 2.344335 3.599315 4.772165 4.416212 31 C 5.508526 1.358186 4.052409 3.662870 3.382561 32 H 8.245945 6.284484 6.279870 4.899085 3.110434 33 H 6.276809 2.707033 5.706354 4.608121 2.128161 34 H 4.198868 4.761302 5.713480 0.969115 3.361242 35 H 2.833431 2.346373 6.086102 3.345487 4.031526 36 H 2.447652 7.109580 10.562897 6.080039 6.841106 37 H 4.415206 8.577370 11.375569 6.623562 7.382750 38 H 6.760812 10.660669 12.741886 8.029895 8.952715 39 H 7.103604 9.694596 9.900804 5.846915 7.722143 40 H 4.904708 7.334420 8.065366 3.682766 5.836987 41 H 6.510409 4.498887 2.587476 2.230360 3.894675 42 H 8.747275 4.499474 2.580174 5.956857 5.918941 43 H 7.236632 2.554079 4.496843 5.736541 5.077286 44 H 3.719265 2.312922 6.376104 3.345714 2.054682 45 H 3.612833 3.890818 6.708424 2.588793 2.049054 46 H 4.228120 4.800550 5.422276 2.540376 5.189270 47 H 3.536766 4.578737 6.415353 3.889746 5.936380 48 H 4.640814 3.726942 4.690260 3.248800 5.187325 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789132 6.651570 0.000000 9 N 9.721746 11.942493 7.610700 0.000000 10 C 1.318244 1.356454 6.091741 10.757589 0.000000 11 C 2.203850 1.314114 5.746175 11.695635 2.078485 12 C 2.430450 3.584112 3.283124 9.918538 3.457621 13 C 3.221853 4.405826 2.963324 9.986838 4.230481 14 C 4.648965 5.823628 2.467794 10.018842 5.719012 15 C 5.703311 6.883036 3.142133 10.299188 6.731320 16 C 4.935950 6.455226 1.300118 8.868120 6.158516 17 C 6.394615 8.085842 2.300853 7.743559 7.659022 18 C 5.661615 7.580962 1.375930 6.846019 6.970915 19 C 8.792130 11.025243 6.468952 1.158634 9.884918 20 C 6.125219 8.232621 2.455164 5.380102 7.419482 21 C 7.069013 9.143599 3.722319 4.820155 8.319621 22 C 7.816413 9.966068 4.862424 3.501061 9.016382 23 C 7.734742 9.966872 5.073003 2.586767 8.902583 24 C 6.876972 9.133890 4.233128 3.505118 8.061455 25 C 6.021343 8.235044 2.855538 4.824517 7.281199 26 C 3.702445 4.172155 4.422308 11.350048 4.319182 27 C 4.082631 4.503010 5.190471 11.583485 4.515845 28 C 5.068651 4.942569 6.532396 12.913171 5.204964 29 C 5.672127 5.102463 7.190805 13.960982 5.691000 30 C 5.400636 4.801377 6.662762 13.776281 5.528876 31 C 4.468218 4.327072 5.338358 12.531592 4.866911 32 H 2.092485 2.143153 6.809839 10.745496 1.076928 33 H 3.226183 2.143893 6.093688 12.474244 3.137059 34 H 3.386199 5.292475 2.029879 8.173769 4.614592 35 H 5.083447 5.901770 3.315724 10.920559 6.032920 36 H 7.280750 8.952063 3.338923 7.695915 8.526047 37 H 7.417226 9.360873 4.060826 5.622470 8.649380 38 H 8.652823 10.755608 5.819684 3.476955 9.817702 39 H 7.105208 9.360183 4.870897 3.484907 8.220742 40 H 5.548045 7.729108 2.501279 5.639031 6.798160 41 H 3.997288 4.827353 4.948727 10.816038 4.534350 42 H 6.587855 5.791858 8.259896 14.972131 6.464839 43 H 6.157826 5.301336 7.411757 14.657599 6.202071 44 H 3.273974 3.914133 3.771859 10.651566 4.104306 45 H 2.579390 4.189944 2.672820 8.938307 3.785597 46 H 5.611691 7.032330 2.938206 9.551530 6.684030 47 H 6.658596 7.847878 3.447464 10.482928 7.723577 48 H 5.917232 6.798979 4.142389 11.246277 6.789114 11 12 13 14 15 11 C 0.000000 12 C 2.509317 0.000000 13 C 3.417039 1.547134 0.000000 14 C 4.702721 2.531717 1.561674 0.000000 15 C 5.857286 3.896299 2.547964 1.528997 0.000000 16 C 5.373650 2.892314 2.506851 1.498937 2.477784 17 C 7.072018 4.645404 4.779275 3.903463 4.685953 18 C 6.696483 4.258396 4.247328 3.658535 4.333361 19 C 10.704312 8.841692 8.905095 8.891512 9.204125 20 C 7.523821 5.235983 5.261383 4.916241 5.447571 21 C 8.466711 6.264527 6.496421 6.126550 6.741844 22 C 9.421400 7.344450 7.562111 7.319317 7.844937 23 C 9.536866 7.549625 7.604769 7.516089 7.880289 24 C 8.707981 6.719848 6.581289 6.570277 6.810163 25 C 7.670372 5.523657 5.328778 5.212431 5.508030 26 C 3.259644 2.525776 1.516952 2.515473 3.006542 27 C 3.943479 3.625368 2.523351 3.559693 3.579257 28 C 4.531495 4.763620 3.792513 4.700383 4.584025 29 C 4.582569 5.102014 4.331942 5.070127 5.086006 30 C 3.997571 4.386588 3.831896 4.401485 4.702980 31 C 3.290488 3.087015 2.547877 3.127885 3.706331 32 H 3.117405 4.442469 5.132812 6.640835 7.573829 33 H 1.077581 2.830809 3.658687 4.710753 5.873553 34 H 4.603825 2.599564 1.920298 2.527240 3.068629 35 H 4.668598 2.762307 2.159349 1.090495 2.156212 36 H 7.949017 5.591361 5.831143 4.937202 5.689502 37 H 8.607063 6.406941 6.778217 6.291626 7.028683 38 H 10.224505 8.199166 8.518525 8.249806 8.826528 39 H 9.038758 7.190427 6.928595 7.044369 7.142417 40 H 7.165502 5.052648 4.618553 4.582933 4.722926 41 H 4.419007 3.873292 2.715411 3.788705 3.673332 42 H 5.406088 6.148934 5.411205 6.114242 6.043579 43 H 4.481865 5.046269 4.675644 5.087302 5.451981 44 H 2.665266 1.087375 2.178357 2.673560 4.141058 45 H 3.283886 1.087796 2.157249 2.833787 4.199331 46 H 6.142422 4.161606 2.760272 2.154086 1.087939 47 H 6.760174 4.691450 3.500068 2.167311 1.088796 48 H 5.807306 4.236009 2.801877 2.164209 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222529 1.366980 0.000000 19 C 7.718646 6.598842 5.687399 0.000000 20 C 3.585554 2.530007 1.466032 4.221477 0.000000 21 C 4.709595 3.022233 2.496048 3.710357 1.397613 22 C 5.960947 4.396482 3.763628 2.447621 2.416315 23 C 6.306987 5.195592 4.259279 1.428135 2.793346 24 C 5.522070 4.930372 3.751819 2.449277 2.415915 25 C 4.142020 3.752903 2.477634 3.712917 1.397099 26 C 3.835459 6.193587 5.732119 10.294111 6.750943 27 C 4.835430 7.200591 6.552162 10.588699 7.394051 28 C 6.077614 8.476379 7.895283 11.935724 8.770101 29 C 6.520193 8.906986 8.515529 12.945066 9.535696 30 C 5.821452 8.120896 7.908292 12.713429 9.053232 31 C 4.491729 6.768357 6.556250 11.450829 7.717651 32 H 7.019705 8.422496 7.637388 9.956725 7.914722 33 H 5.498949 7.237932 7.041772 11.446435 8.022574 34 H 2.529502 4.276032 3.264158 7.120513 3.851956 35 H 2.116082 4.252469 4.323011 9.779630 5.689171 36 H 3.481332 1.075998 2.203986 6.591117 2.927949 37 H 4.814691 2.731880 2.718724 4.574221 2.152967 38 H 6.848451 5.060194 4.636390 2.663070 3.397057 39 H 6.161837 5.866941 4.619028 2.666451 3.396340 40 H 3.756444 4.016521 2.671391 4.586369 2.141197 41 H 4.860397 7.124730 6.299097 9.863623 6.960366 42 H 7.577945 9.966689 9.588043 13.970063 10.605089 43 H 6.462044 8.660977 8.591147 13.577706 9.806555 44 H 3.060671 4.679301 4.609231 9.551376 5.750888 45 H 2.612781 3.914448 3.434925 7.858082 4.297303 46 H 2.746527 4.795132 4.156639 8.493124 5.033186 47 H 2.700434 4.527239 4.398527 9.380532 5.562948 48 H 3.426840 5.714377 5.382119 10.168109 6.486078 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405167 1.397836 0.000000 24 C 2.778972 2.417166 1.396738 0.000000 25 C 2.406672 2.780410 2.406073 1.382413 0.000000 26 C 8.006733 9.053905 9.029246 7.937307 6.724731 27 C 8.714688 9.636463 9.416525 8.208733 7.112213 28 C 10.091504 11.018841 10.782767 9.556905 8.479017 29 C 10.813092 11.837594 11.731441 10.566304 9.411091 30 C 10.258655 11.376369 11.430847 10.364298 9.128815 31 C 8.899588 10.035915 10.144090 9.126410 7.864675 32 H 8.766165 9.322784 9.097468 8.272158 7.647475 33 H 8.957931 10.007991 10.220267 9.410164 8.289122 34 H 5.171724 6.047478 5.879194 4.757135 3.587645 35 H 6.790250 8.055123 8.380811 7.520643 6.149042 36 H 2.920041 4.238651 5.259837 5.269668 4.275307 37 H 1.081307 2.128751 3.380928 3.860033 3.390230 38 H 2.142267 1.080353 2.148093 3.394235 3.860715 39 H 3.859345 3.394563 2.147283 1.080394 2.142606 40 H 3.382827 3.860286 3.387267 2.139816 1.079923 41 H 8.304910 9.114490 8.760827 7.496314 6.497335 42 H 11.888742 12.904890 12.773594 11.589054 10.452555 43 H 10.959344 12.127363 12.268111 11.252543 9.987228 44 H 6.678200 7.855463 8.218886 7.485711 6.241897 45 H 5.251105 6.310092 6.565286 5.828876 4.666032 46 H 6.391807 7.365743 7.232050 6.067506 4.845399 47 H 6.770528 7.910589 8.043834 7.063484 5.760889 48 H 7.795514 8.883945 8.868220 7.746238 6.474268 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436442 2.783111 2.378409 1.387517 0.000000 31 C 1.389482 2.373343 2.712961 2.384856 1.379956 32 H 5.219480 5.217309 5.837837 6.422033 6.417144 33 H 3.299383 4.156673 4.572588 4.310242 3.475540 34 H 3.183465 3.589354 4.971578 5.853326 5.616086 35 H 2.703282 3.936462 4.873820 4.939483 4.025489 36 H 7.237620 8.269574 9.538244 9.933451 9.099199 37 H 8.289503 9.135540 10.493379 11.097889 10.419976 38 H 10.022323 10.652024 12.034712 12.820201 12.310193 39 H 8.176346 8.266942 9.568616 10.673226 10.610480 40 H 5.921163 6.188428 7.535835 8.523280 8.337708 41 H 2.139501 1.078136 2.143344 3.396533 3.861145 42 H 3.894345 3.393715 2.137988 1.079633 2.159453 43 H 3.399038 3.862466 3.373383 2.160341 1.079989 44 H 2.875988 4.168985 5.145568 5.204561 4.236075 45 H 3.446120 4.434964 5.672246 6.126208 5.453397 46 H 3.356365 3.618520 4.725298 5.487524 5.321834 47 H 3.999981 4.622952 5.535498 5.919157 5.450360 48 H 2.664994 3.048480 3.806730 4.220449 3.951885 31 32 33 34 35 31 C 0.000000 32 H 5.842077 0.000000 33 H 2.878372 4.148058 0.000000 34 H 4.418758 5.252784 5.157667 0.000000 35 H 2.790495 7.032576 4.431237 3.528512 0.000000 36 H 7.750856 9.266447 8.091197 5.310262 5.194008 37 H 9.043816 9.166797 9.002337 5.702523 6.803407 38 H 10.955929 10.101464 10.795795 7.067880 8.924605 39 H 9.443400 8.329797 9.800626 5.026580 8.055919 40 H 7.130516 7.186748 7.784872 2.795258 5.600167 41 H 3.357013 5.088734 4.841943 3.145993 4.416493 42 H 3.376702 7.120544 5.082439 6.901677 5.938029 43 H 2.127786 7.110651 3.742466 6.533525 4.513929 44 H 2.948580 5.146998 2.581319 3.520638 2.464755 45 H 4.132136 4.646094 3.732570 2.361636 3.245204 46 H 4.347405 7.416400 6.336761 2.607583 3.053042 47 H 4.501505 8.586370 6.694038 3.903181 2.518086 48 H 3.199063 7.636230 5.733034 3.698732 2.478183 36 37 38 39 40 36 H 0.000000 37 H 2.297339 0.000000 38 H 4.700341 2.456138 0.000000 39 H 6.281141 4.940363 4.283841 0.000000 40 H 4.740876 4.280254 4.940610 2.472525 0.000000 41 H 8.198187 8.838658 10.154446 7.450119 5.522676 42 H 10.988287 12.176650 13.892001 11.657968 9.545108 43 H 9.585940 11.034374 13.026442 11.553304 9.242527 44 H 5.546496 6.652875 8.645605 8.045921 5.849927 45 H 4.818056 5.401885 7.141817 6.379313 4.346268 46 H 5.810501 6.836107 8.392601 6.285718 3.954027 47 H 5.427202 6.972898 8.846495 7.466343 5.083419 48 H 6.716970 8.086117 9.876509 7.999882 5.623682 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521889 0.000000 44 H 4.625750 6.213785 4.689126 0.000000 45 H 4.473100 7.183212 6.118080 1.769816 0.000000 46 H 3.387474 6.440700 6.183888 4.647813 4.310908 47 H 4.739907 6.824304 6.074750 4.784575 4.893244 48 H 3.332887 5.111089 4.706269 4.428229 4.766224 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766838 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395126 0.0704335 0.0655752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3045597215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2647573284 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000049 -0.000022 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001876 -0.000002899 -0.000001940 2 9 -0.000000654 -0.000002247 0.000000206 3 9 0.000002071 0.000001404 0.000000950 4 8 0.000000239 0.000003334 -0.000004072 5 7 0.000001261 0.000000160 0.000000630 6 7 -0.000001657 0.000000959 0.000000743 7 7 -0.000000468 -0.000000835 -0.000001108 8 7 0.000000152 -0.000001037 -0.000002297 9 7 -0.000002624 0.000000583 0.000000461 10 6 -0.000000246 0.000002226 0.000004313 11 6 -0.000004051 0.000000972 0.000002286 12 6 -0.000000809 0.000001047 -0.000002446 13 6 0.000001495 0.000000929 0.000000065 14 6 0.000002366 -0.000001834 -0.000001632 15 6 0.000001846 0.000000326 0.000001681 16 6 -0.000003797 -0.000001087 -0.000001431 17 6 -0.000001426 -0.000001156 0.000000228 18 6 -0.000001801 -0.000000547 -0.000000970 19 6 0.000002076 -0.000000177 0.000001478 20 6 -0.000000867 0.000000331 0.000000351 21 6 -0.000002136 -0.000000641 -0.000000888 22 6 -0.000002006 -0.000000322 0.000000353 23 6 -0.000001906 -0.000000802 0.000002158 24 6 0.000000917 -0.000000069 -0.000001281 25 6 -0.000000226 -0.000000357 -0.000000960 26 6 0.000000236 0.000002513 0.000003159 27 6 0.000001414 0.000000389 -0.000000131 28 6 0.000002541 0.000001411 0.000000658 29 6 0.000000880 0.000000721 -0.000000425 30 6 0.000001617 0.000000090 -0.000000329 31 6 0.000002305 -0.000000310 0.000000827 32 1 -0.000001558 0.000001718 0.000002293 33 1 -0.000001132 0.000000283 0.000000923 34 1 -0.000000087 -0.000001261 0.000003142 35 1 -0.000001839 0.000000281 -0.000001972 36 1 -0.000000319 -0.000001715 -0.000002065 37 1 -0.000002029 -0.000001259 -0.000000990 38 1 -0.000001957 -0.000000943 0.000000031 39 1 0.000000636 0.000000645 0.000000849 40 1 0.000000236 0.000000620 -0.000000294 41 1 0.000001559 0.000001473 0.000001034 42 1 0.000002605 0.000000872 0.000000545 43 1 0.000000864 -0.000000058 -0.000000286 44 1 -0.000001039 -0.000002065 -0.000000832 45 1 -0.000000296 -0.000000565 0.000000635 46 1 0.000001830 -0.000000348 -0.000000795 47 1 0.000001596 -0.000000681 -0.000001682 48 1 0.000002311 -0.000000068 -0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004313 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003569 RMS 0.000000768 Search for a local minimum. Step number 45 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= 6.18D-10 DEPred=-2.72D-11 R=-2.28D+01 Trust test=-2.28D+01 RLast= 4.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00007 0.00235 0.00299 0.00347 0.00648 Eigenvalues --- 0.00749 0.00840 0.01044 0.01480 0.01679 Eigenvalues --- 0.01717 0.01848 0.01999 0.02015 0.02116 Eigenvalues --- 0.02141 0.02157 0.02172 0.02185 0.02191 Eigenvalues --- 0.02202 0.02224 0.02240 0.02264 0.02274 Eigenvalues --- 0.02316 0.02337 0.02359 0.02385 0.02497 Eigenvalues --- 0.02536 0.03408 0.03573 0.04495 0.04773 Eigenvalues --- 0.04800 0.04995 0.05292 0.05457 0.05602 Eigenvalues --- 0.05723 0.05768 0.05982 0.06844 0.07258 Eigenvalues --- 0.08129 0.08491 0.08618 0.09011 0.12743 Eigenvalues --- 0.13940 0.15291 0.15667 0.15924 0.15989 Eigenvalues --- 0.15995 0.16000 0.16012 0.16024 0.16050 Eigenvalues --- 0.16069 0.16111 0.16121 0.17187 0.17378 Eigenvalues --- 0.19102 0.19746 0.21836 0.22033 0.22179 Eigenvalues --- 0.22394 0.22970 0.23192 0.23281 0.23719 Eigenvalues --- 0.23908 0.24387 0.24545 0.24875 0.24921 Eigenvalues --- 0.25087 0.25462 0.25761 0.26079 0.27326 Eigenvalues --- 0.28289 0.28931 0.29438 0.30621 0.30953 Eigenvalues --- 0.32209 0.34725 0.35876 0.37299 0.38143 Eigenvalues --- 0.38817 0.39630 0.40434 0.42647 0.42905 Eigenvalues --- 0.43952 0.44032 0.45155 0.45698 0.46075 Eigenvalues --- 0.46171 0.47024 0.47169 0.47491 0.47759 Eigenvalues --- 0.47868 0.48594 0.49326 0.49635 0.50113 Eigenvalues --- 0.50512 0.50918 0.51326 0.52624 0.53037 Eigenvalues --- 0.54501 0.54611 0.56414 0.57883 0.59635 Eigenvalues --- 0.61545 0.62016 0.63005 0.63821 0.64680 Eigenvalues --- 0.65001 0.66637 0.67844 0.68123 0.72984 Eigenvalues --- 0.79037 0.89630 1.38551 Eigenvalue 1 is 6.70D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.40540 0.39629 0.36325 0.35471 0.34560 D68 D32 D15 D35 D38 1 0.31256 0.10035 0.09988 0.09422 0.09072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.13994309D-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= 1.00000000D-04 Quartic linear search produced a step of -0.96742. Iteration 1 RMS(Cart)= 0.00045145 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00001 0.00002 0.00000 3.27790 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00003 0.00004 2.56664 R4 2.53121 -0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 -0.00000 0.00001 0.00001 2.64684 R6 1.83136 0.00000 0.00001 -0.00001 -0.00000 1.83136 R7 2.54717 -0.00000 -0.00000 0.00002 0.00002 2.54719 R8 2.54392 -0.00000 -0.00000 0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00001 -0.00001 2.49111 R11 2.56333 0.00000 0.00000 0.00001 0.00001 2.56334 R12 2.48332 0.00000 0.00000 -0.00001 -0.00001 2.48331 R13 2.45687 -0.00000 0.00000 -0.00002 -0.00002 2.45685 R14 2.60013 0.00000 0.00000 0.00002 0.00002 2.60015 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00002 0.00002 2.03512 R17 2.03633 -0.00000 -0.00000 0.00001 0.00001 2.03634 R18 2.92366 -0.00000 -0.00001 0.00005 0.00004 2.92370 R19 2.05484 -0.00000 -0.00000 0.00002 0.00001 2.05485 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95114 0.00000 0.00001 -0.00007 -0.00006 2.95107 R22 2.86662 -0.00000 -0.00001 -0.00002 -0.00003 2.86659 R23 2.88939 -0.00000 -0.00001 0.00001 0.00000 2.88939 R24 2.83258 -0.00000 -0.00000 0.00002 0.00002 2.83260 R25 2.06074 0.00000 0.00001 -0.00001 -0.00001 2.06073 R26 2.05591 0.00000 -0.00000 0.00002 0.00002 2.05592 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00001 2.03334 R31 2.77040 0.00000 0.00000 0.00001 0.00001 2.77041 R32 2.69878 0.00000 0.00000 0.00002 0.00003 2.69881 R33 2.64111 0.00000 0.00000 0.00002 0.00002 2.64112 R34 2.64013 0.00000 0.00000 -0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00001 0.00001 2.04338 R37 2.64153 0.00000 0.00000 0.00002 0.00002 2.64155 R38 2.04157 0.00000 0.00000 0.00001 0.00001 2.04159 R39 2.63945 0.00000 0.00001 0.00001 0.00001 2.63946 R40 2.61238 0.00000 0.00000 0.00001 0.00002 2.61240 R41 2.04165 0.00000 0.00000 0.00001 0.00001 2.04166 R42 2.04076 0.00000 0.00000 0.00001 0.00001 2.04077 R43 2.62798 0.00000 0.00000 -0.00001 -0.00001 2.62797 R44 2.62574 -0.00000 -0.00000 0.00000 -0.00000 2.62574 R45 2.61305 0.00000 -0.00000 0.00001 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00001 -0.00001 2.03738 R47 2.61276 0.00000 0.00000 -0.00001 -0.00001 2.61275 R48 2.62203 0.00000 -0.00000 0.00001 0.00001 2.62204 R49 2.04021 -0.00000 0.00000 -0.00001 -0.00001 2.04020 R50 2.60774 0.00000 0.00000 -0.00001 -0.00001 2.60773 R51 2.04088 0.00000 0.00000 0.00001 0.00001 2.04089 A1 1.56067 0.00000 0.00000 -0.00000 0.00000 1.56068 A2 1.86475 0.00000 -0.00000 -0.00004 -0.00005 1.86470 A3 1.91596 0.00000 0.00000 0.00000 0.00001 1.91597 A4 2.11967 0.00000 0.00000 -0.00001 -0.00000 2.11966 A5 2.24492 -0.00000 -0.00001 -0.00001 -0.00001 2.24491 A6 1.78092 0.00000 0.00000 -0.00001 -0.00001 1.78091 A7 1.78368 0.00000 0.00000 0.00001 0.00001 1.78369 A8 1.95957 0.00000 -0.00000 0.00001 0.00001 1.95958 A9 2.01601 -0.00000 -0.00000 0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00001 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00001 -0.00001 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00001 0.00001 2.21825 A15 1.97405 -0.00000 -0.00000 0.00001 0.00001 1.97406 A16 1.88670 0.00000 0.00001 0.00002 0.00003 1.88673 A17 1.87851 -0.00000 -0.00000 0.00003 0.00002 1.87854 A18 1.92571 -0.00000 -0.00001 -0.00006 -0.00007 1.92564 A19 1.89643 0.00000 0.00000 -0.00004 -0.00004 1.89640 A20 1.90079 0.00000 0.00000 0.00004 0.00005 1.90083 A21 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 -0.00000 0.00001 0.00001 1.92720 A23 1.86251 -0.00000 -0.00000 -0.00003 -0.00003 1.86248 A24 1.90327 0.00000 0.00001 0.00000 0.00001 1.90328 A25 1.93792 -0.00000 -0.00001 -0.00001 -0.00002 1.93790 A26 1.91249 -0.00000 -0.00000 0.00003 0.00003 1.91253 A27 1.93822 -0.00000 -0.00000 0.00003 0.00003 1.93825 A28 1.91928 0.00000 -0.00001 0.00005 0.00004 1.91932 A29 1.87949 -0.00000 0.00001 0.00003 0.00004 1.87952 A30 1.91685 -0.00000 -0.00000 -0.00009 -0.00009 1.91676 A31 1.91403 0.00000 0.00000 -0.00002 -0.00001 1.91402 A32 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A33 1.91372 0.00000 0.00001 0.00001 0.00002 1.91374 A34 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 -0.00000 0.00001 0.00001 1.92710 A36 1.90099 -0.00000 0.00000 -0.00001 -0.00001 1.90099 A37 1.89441 -0.00000 -0.00000 -0.00002 -0.00002 1.89439 A38 1.89587 0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00000 -0.00000 1.98503 A40 2.14214 0.00000 0.00002 -0.00001 0.00002 2.14216 A41 2.15599 -0.00000 -0.00002 0.00001 -0.00001 2.15598 A42 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00003 0.00003 2.11101 A44 2.24269 0.00000 0.00000 -0.00004 -0.00003 2.24266 A45 1.99028 0.00000 0.00000 -0.00001 -0.00001 1.99027 A46 2.08533 -0.00000 -0.00000 0.00001 0.00001 2.08533 A47 2.20752 -0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 -0.00001 -0.00001 2.11672 A49 2.09139 -0.00000 -0.00000 0.00001 0.00001 2.09140 A50 2.07506 0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00001 -0.00001 2.09495 A53 2.07946 0.00000 -0.00000 0.00001 0.00001 2.07947 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00001 0.00001 2.10306 A56 2.08792 -0.00000 -0.00000 -0.00001 -0.00001 2.08791 A57 2.09469 0.00000 0.00000 -0.00000 -0.00000 2.09469 A58 2.09839 -0.00000 -0.00000 0.00001 0.00000 2.09839 A59 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 0.00000 0.00000 2.08816 A62 2.10171 0.00000 0.00000 -0.00000 0.00000 2.10172 A63 2.10709 0.00000 0.00000 0.00001 0.00001 2.10710 A64 2.07834 -0.00000 -0.00000 0.00001 0.00000 2.07834 A65 2.09773 0.00000 0.00000 -0.00001 -0.00001 2.09772 A66 2.10060 0.00000 0.00000 0.00001 0.00001 2.10061 A67 2.13658 -0.00000 -0.00000 0.00001 0.00000 2.13659 A68 2.04600 0.00000 0.00000 -0.00001 -0.00001 2.04599 A69 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 -0.00000 -0.00000 0.00001 0.00001 2.08741 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10554 A72 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A73 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A74 2.13702 -0.00000 0.00000 0.00001 0.00001 2.13703 A75 2.06503 -0.00000 -0.00000 -0.00001 -0.00001 2.06502 A76 2.09480 -0.00000 -0.00000 -0.00001 -0.00002 2.09479 A77 2.12332 0.00000 0.00000 0.00002 0.00002 2.12334 A78 2.07739 0.00000 -0.00000 -0.00001 -0.00001 2.07738 A79 2.12432 0.00000 0.00000 0.00001 0.00001 2.12433 A80 2.08146 -0.00000 -0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 -0.00000 -0.00002 -0.00003 2.07656 A82 2.05561 0.00000 0.00000 0.00000 0.00001 2.05562 A83 2.15071 -0.00000 0.00000 0.00002 0.00002 2.15073 A84 3.14440 0.00000 0.00002 0.00004 0.00005 3.14446 A85 3.14250 0.00000 0.00001 -0.00001 -0.00001 3.14249 D1 -0.00065 0.00000 0.00001 -0.00002 -0.00001 -0.00066 D2 3.13541 0.00000 0.00004 -0.00009 -0.00005 3.13536 D3 0.00629 -0.00000 -0.00001 -0.00001 -0.00001 0.00628 D4 -3.10943 -0.00000 -0.00001 -0.00003 -0.00004 -3.10946 D5 1.14839 0.00000 0.00002 -0.00003 -0.00001 1.14838 D6 -0.95342 -0.00000 0.00001 -0.00004 -0.00003 -0.95344 D7 -3.03071 -0.00000 0.00001 -0.00006 -0.00005 -3.03076 D8 0.00644 -0.00000 0.00000 0.00006 0.00006 0.00650 D9 3.07644 -0.00000 -0.00003 -0.00006 -0.00009 3.07635 D10 -0.00875 0.00000 0.00001 -0.00004 -0.00003 -0.00878 D11 -3.14111 0.00000 0.00001 -0.00001 -0.00001 -3.14111 D12 -3.07215 0.00000 0.00005 0.00008 0.00013 -3.07203 D13 0.07868 0.00000 0.00005 0.00011 0.00015 0.07883 D14 -1.41114 -0.00000 0.00001 0.00012 0.00013 -1.41101 D15 2.73446 0.00000 0.00002 0.00017 0.00019 2.73465 D16 0.68388 -0.00000 0.00001 0.00010 0.00011 0.68399 D17 1.64419 -0.00000 -0.00003 -0.00002 -0.00005 1.64414 D18 -0.49340 0.00000 -0.00002 0.00003 0.00001 -0.49339 D19 -2.54397 -0.00000 -0.00003 -0.00004 -0.00007 -2.54404 D20 -0.00233 -0.00000 -0.00001 -0.00005 -0.00007 -0.00240 D21 3.13087 0.00000 0.00000 -0.00003 -0.00003 3.13084 D22 -0.00267 0.00000 0.00002 0.00003 0.00005 -0.00262 D23 -3.13573 0.00000 0.00000 0.00001 0.00001 -3.13572 D24 0.00669 -0.00000 -0.00002 0.00001 -0.00001 0.00669 D25 3.13851 -0.00000 -0.00001 -0.00002 -0.00003 3.13848 D26 -0.00520 -0.00000 -0.00001 0.00003 0.00003 -0.00518 D27 -3.14122 -0.00000 -0.00004 0.00011 0.00006 -3.14115 D28 0.01033 0.00000 0.00000 -0.00004 -0.00004 0.01029 D29 3.14080 0.00000 0.00001 0.00000 0.00001 3.14081 D30 1.20653 -0.00000 0.00002 0.00012 0.00014 1.20667 D31 -2.96047 0.00000 0.00002 0.00013 0.00016 -2.96031 D32 -0.85147 0.00000 0.00002 0.00017 0.00019 -0.85128 D33 -2.96095 -0.00000 0.00002 0.00011 0.00013 -2.96082 D34 -0.84477 0.00000 0.00003 0.00012 0.00015 -0.84462 D35 1.26423 0.00000 0.00003 0.00016 0.00019 1.26442 D36 -0.87821 -0.00000 0.00002 0.00010 0.00013 -0.87808 D37 1.23798 0.00000 0.00003 0.00012 0.00014 1.23812 D38 -2.93621 0.00000 0.00003 0.00015 0.00018 -2.93603 D39 -0.96041 0.00000 0.00006 -0.00007 -0.00001 -0.96042 D40 1.16490 0.00000 0.00005 -0.00013 -0.00008 1.16483 D41 -3.05623 0.00000 0.00006 -0.00009 -0.00003 -3.05626 D42 -3.07244 0.00000 0.00005 -0.00007 -0.00002 -3.07246 D43 -0.94713 -0.00000 0.00004 -0.00013 -0.00009 -0.94722 D44 1.11492 -0.00000 0.00005 -0.00009 -0.00004 1.11488 D45 1.08626 0.00000 0.00006 -0.00009 -0.00003 1.08623 D46 -3.07162 0.00000 0.00005 -0.00014 -0.00009 -3.07171 D47 -1.00956 0.00000 0.00005 -0.00010 -0.00005 -1.00961 D48 0.06412 0.00000 -0.00002 0.00008 0.00006 0.06417 D49 -3.07964 -0.00000 -0.00003 0.00003 -0.00001 -3.07964 D50 2.15693 -0.00000 -0.00002 0.00005 0.00002 2.15695 D51 -0.98683 -0.00000 -0.00003 -0.00000 -0.00004 -0.98687 D52 -2.02271 -0.00000 -0.00002 0.00007 0.00005 -2.02266 D53 1.11672 -0.00000 -0.00003 0.00002 -0.00001 1.11670 D54 1.01109 0.00000 0.00009 -0.00012 -0.00003 1.01106 D55 3.10828 0.00000 0.00009 -0.00012 -0.00002 3.10825 D56 -1.07543 0.00000 0.00009 -0.00011 -0.00002 -1.07545 D57 -1.11564 -0.00000 0.00010 -0.00014 -0.00004 -1.11568 D58 0.98155 -0.00000 0.00011 -0.00014 -0.00003 0.98152 D59 3.08103 -0.00000 0.00010 -0.00013 -0.00003 3.08100 D60 3.08626 0.00000 0.00010 -0.00007 0.00003 3.08628 D61 -1.09973 0.00000 0.00010 -0.00007 0.00003 -1.09970 D62 0.99974 0.00000 0.00010 -0.00006 0.00004 0.99978 D63 2.30284 -0.00000 -0.00009 0.00066 0.00058 2.30341 D64 -0.84482 0.00000 -0.00005 0.00058 0.00053 -0.84429 D65 -1.84235 -0.00000 -0.00010 0.00068 0.00058 -1.84178 D66 1.29317 0.00000 -0.00006 0.00060 0.00054 1.29370 D67 0.25047 -0.00000 -0.00010 0.00061 0.00051 0.25098 D68 -2.89719 0.00000 -0.00006 0.00052 0.00047 -2.89672 D69 -0.01062 0.00000 0.00001 0.00002 0.00003 -0.01059 D70 -3.14017 0.00000 -0.00000 -0.00002 -0.00002 -3.14019 D71 3.10262 0.00000 0.00000 0.00005 0.00006 3.10268 D72 -0.02693 -0.00000 -0.00001 0.00001 0.00001 -0.02693 D73 2.88004 0.00000 0.00006 0.00002 0.00008 2.88012 D74 -0.26216 0.00000 0.00005 0.00001 0.00007 -0.26209 D75 -0.27419 0.00000 0.00007 0.00007 0.00013 -0.27406 D76 2.86680 0.00000 0.00006 0.00006 0.00012 2.86692 D77 3.13005 -0.00000 0.00000 -0.00001 -0.00000 3.13005 D78 -0.03217 -0.00000 0.00001 -0.00002 -0.00001 -0.03218 D79 -0.01094 0.00000 0.00001 0.00000 0.00001 -0.01094 D80 3.11003 0.00000 0.00001 -0.00001 -0.00000 3.11003 D81 -3.13320 -0.00000 -0.00001 0.00000 -0.00000 -3.13320 D82 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D83 0.00780 -0.00000 -0.00001 -0.00001 -0.00001 0.00779 D84 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D85 0.00616 0.00000 -0.00000 -0.00000 -0.00001 0.00615 D86 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D87 -3.11499 -0.00000 -0.00000 0.00001 0.00000 -3.11499 D88 0.01678 -0.00000 -0.00000 0.00001 0.00000 0.01679 D89 3.14087 -0.00000 -0.00000 -0.00000 -0.00001 3.14086 D90 0.00188 0.00000 -0.00000 0.00001 0.00001 0.00189 D91 0.00901 -0.00000 -0.00001 -0.00000 -0.00001 0.00900 D92 -3.12998 0.00000 -0.00000 0.00001 0.00001 -3.12997 D93 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D94 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D95 -0.00497 -0.00000 -0.00000 -0.00001 -0.00002 -0.00499 D96 3.13902 -0.00000 -0.00000 -0.00002 -0.00002 3.13900 D97 0.00007 0.00000 0.00001 0.00001 0.00002 0.00008 D98 -3.13378 -0.00000 -0.00000 0.00000 0.00000 -3.13378 D99 3.13924 0.00000 0.00001 0.00001 0.00002 3.13927 D100 0.00540 -0.00000 0.00000 0.00001 0.00001 0.00541 D101 3.13458 -0.00000 -0.00001 -0.00004 -0.00005 3.13453 D102 -0.01705 -0.00000 -0.00001 -0.00005 -0.00006 -0.01711 D103 -0.00496 0.00000 0.00000 0.00001 0.00001 -0.00495 D104 3.12660 0.00000 0.00000 -0.00000 -0.00000 3.12659 D105 0.03259 -0.00000 -0.00000 -0.00001 -0.00001 0.03257 D106 -3.13463 0.00000 0.00001 0.00003 0.00005 -3.13459 D107 -3.11111 -0.00000 -0.00002 -0.00006 -0.00007 -3.11118 D108 0.00486 -0.00000 -0.00000 -0.00001 -0.00002 0.00485 D109 -3.13948 0.00000 0.00001 0.00003 0.00004 -3.13944 D110 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D111 0.01226 0.00000 0.00001 0.00004 0.00005 0.01231 D112 -3.13192 -0.00000 -0.00000 0.00000 0.00000 -3.13191 D113 -3.13797 -0.00000 -0.00001 -0.00003 -0.00004 -3.13800 D114 -0.00492 -0.00000 -0.00001 -0.00005 -0.00006 -0.00498 D115 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D116 3.13926 0.00000 -0.00000 -0.00001 -0.00001 3.13924 D117 -0.00627 -0.00000 -0.00000 -0.00001 -0.00002 -0.00628 D118 3.12993 0.00000 0.00000 0.00000 0.00001 3.12994 D119 -3.13917 -0.00000 0.00000 0.00001 0.00001 -3.13916 D120 -0.00297 0.00000 0.00001 0.00002 0.00003 -0.00294 D121 3.11707 0.00000 0.00002 0.00006 0.00008 3.11715 D122 0.00081 0.00000 0.00000 0.00002 0.00002 0.00083 D123 -0.01926 0.00000 0.00001 0.00005 0.00006 -0.01921 D124 -3.13552 -0.00000 -0.00000 0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002432 0.000006 NO RMS Displacement 0.000451 0.000004 NO Predicted change in Energy=-8.428688D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905389 8.063473 6.675476 2 9 0 -1.751818 11.004526 3.036022 3 9 0 2.296170 9.258412 -0.100009 4 8 0 1.182108 8.322861 4.443750 5 7 0 1.089055 11.261405 5.002211 6 7 0 2.345639 11.046701 5.440129 7 7 0 2.230408 12.965723 4.247669 8 7 0 -0.469255 7.321477 6.504832 9 7 0 3.561112 4.032623 12.060301 10 6 0 2.986092 12.095402 4.962841 11 6 0 1.043546 12.403226 4.290604 12 6 0 0.041350 10.303062 5.229506 13 6 0 0.060627 9.131387 4.219310 14 6 0 -1.251416 8.299555 4.378439 15 6 0 -1.236849 7.071225 3.468037 16 6 0 -1.416831 7.872472 5.805701 17 6 0 -2.173082 7.350178 8.050820 18 6 0 -0.872740 7.022290 7.785808 19 6 0 2.813332 4.543192 11.337409 20 6 0 0.073865 6.393689 8.712124 21 6 0 -0.174612 6.352970 10.086878 22 6 0 0.717391 5.746286 10.949394 23 6 0 1.888426 5.170519 10.448242 24 6 0 2.150581 5.214362 9.077021 25 6 0 1.249775 5.820671 8.221435 26 6 0 0.169108 9.642181 2.795086 27 6 0 1.207009 9.216813 1.973033 28 6 0 1.289263 9.683860 0.674132 29 6 0 0.369630 10.570411 0.145076 30 6 0 -0.666436 11.007277 0.958058 31 6 0 -0.744467 10.538102 2.253454 32 1 0 4.037567 12.241753 5.143888 33 1 0 0.133887 12.770106 3.844384 34 1 0 1.064168 7.914718 5.314780 35 1 0 -2.087916 8.945528 4.109817 36 1 0 -2.732929 7.190736 8.955759 37 1 0 -1.064565 6.816402 10.489928 38 1 0 0.521849 5.720720 12.011603 39 1 0 3.057389 4.770905 8.691909 40 1 0 1.444894 5.850536 7.159698 41 1 0 1.945508 8.532500 2.358658 42 1 0 0.472683 10.911578 -0.874035 43 1 0 -1.408823 11.707527 0.604654 44 1 0 -0.910837 10.826134 5.183276 45 1 0 0.174357 9.900878 6.231432 46 1 0 -0.370374 6.455101 3.698779 47 1 0 -2.139157 6.478348 3.608795 48 1 0 -1.178651 7.373206 2.423847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819351 0.000000 3 F 8.625038 5.410158 0.000000 4 O 4.664281 4.216746 4.770967 0.000000 5 N 5.383509 3.464454 5.612642 2.992587 0.000000 6 N 6.164336 4.750859 5.821817 3.125041 1.347915 7 N 7.503514 4.601359 5.714086 4.763775 2.185571 8 N 2.552338 5.219431 7.417763 2.824505 4.495468 9 N 9.330581 12.580630 13.295942 9.059671 10.401105 10 C 7.341602 5.229764 5.844395 4.213773 2.072644 11 C 6.333653 3.368144 5.544041 4.085588 1.346184 12 C 3.973646 2.918711 5.880411 2.416597 1.437974 13 C 3.996304 2.862477 4.865213 1.400646 2.491500 14 C 2.840377 3.060940 5.793208 2.434512 3.826154 15 C 3.749166 3.990324 5.476948 2.893089 5.032010 16 C 1.734588 4.194413 7.112286 2.968542 4.290678 17 C 1.713661 6.219318 9.489551 5.021391 5.935760 18 C 2.539402 6.260307 8.787965 4.133187 5.437567 19 C 8.174948 11.467452 12.382055 8.029279 9.393734 20 C 3.976440 7.537312 9.528849 4.813411 6.203928 21 C 4.692615 8.592970 10.877455 6.129116 7.179375 22 C 6.063025 9.816696 11.701148 7.012710 8.119338 23 C 6.751563 10.110787 11.320014 6.818363 8.209575 24 C 6.280740 9.233006 10.029627 5.662853 7.368693 25 C 4.968455 7.922778 9.064184 4.531714 6.323829 26 C 5.196372 2.367275 3.612927 2.341980 2.887835 27 C 6.352557 3.616700 2.342116 2.627586 3.656527 28 C 7.499126 4.070731 1.339463 4.009217 4.610965 29 C 7.723770 3.612003 2.343707 4.918354 4.958509 30 C 6.809388 2.344354 3.599315 4.772133 4.416051 31 C 5.508870 1.358205 4.052390 3.662838 3.382401 32 H 8.246722 6.284171 6.279430 4.899139 3.110447 33 H 6.277314 2.706770 5.706636 4.608253 2.128166 34 H 4.198929 4.761242 5.713430 0.969115 3.361344 35 H 2.833530 2.346374 6.086110 3.345488 4.031476 36 H 2.447673 7.109913 10.562862 6.080087 6.841670 37 H 4.415186 8.577495 11.375619 6.623687 7.383168 38 H 6.760822 10.660639 12.741845 8.029912 8.952792 39 H 7.103642 9.694099 9.900252 5.846360 7.721062 40 H 4.904745 7.333981 8.064839 3.682094 5.835998 41 H 6.510462 4.498883 2.587460 2.230322 3.894715 42 H 8.747467 4.499509 2.580151 5.956809 5.918831 43 H 7.236969 2.554097 4.496852 5.736510 5.077099 44 H 3.719838 2.312958 6.376185 3.345698 2.054705 45 H 3.613595 3.890865 6.708353 2.588728 2.049070 46 H 4.227751 4.800510 5.422158 2.540415 5.189356 47 H 3.536137 4.578688 6.415302 3.889753 5.936378 48 H 4.640522 3.726897 4.690227 3.248852 5.187345 6 7 8 9 10 6 N 0.000000 7 N 2.262275 0.000000 8 N 4.788999 6.651352 0.000000 9 N 9.721179 11.941870 7.610759 0.000000 10 C 1.318241 1.356462 6.091594 10.756997 0.000000 11 C 2.203864 1.314111 5.745916 11.695012 2.078495 12 C 2.430455 3.584095 3.282838 9.918009 3.457615 13 C 3.221817 4.405779 2.963134 9.986588 4.230434 14 C 4.648957 5.823515 2.467785 10.018889 5.718956 15 C 5.703313 6.882936 3.142284 10.299540 6.731272 16 C 4.936147 6.455309 1.300108 8.868167 6.158675 17 C 6.395219 8.086348 2.300854 7.743584 7.659624 18 C 5.661806 7.581052 1.375941 6.846053 6.971097 19 C 8.791602 11.024665 6.469007 1.158632 9.884374 20 C 6.125147 8.232476 2.455180 5.380131 7.419415 21 C 7.069303 9.143795 3.722348 4.820170 8.319936 22 C 7.816494 9.966072 4.862457 3.501072 9.016490 23 C 7.734323 9.966407 5.073043 2.586778 8.902163 24 C 6.876133 9.133051 4.233159 3.505148 8.060600 25 C 6.020628 8.234332 2.855557 4.824550 7.280486 26 C 3.702191 4.171917 4.422148 11.349759 4.318896 27 C 4.082367 4.502848 5.190314 11.583203 4.515569 28 C 5.068332 4.942321 6.532250 12.912886 5.204593 29 C 5.671777 5.102087 7.190675 13.960689 5.690548 30 C 5.400289 4.800913 6.662635 13.775985 5.528406 31 C 4.467922 4.326675 5.338223 12.531301 4.866522 32 H 2.092493 2.143167 6.809753 10.744933 1.076938 33 H 3.226202 2.143900 6.093384 12.473603 3.137076 34 H 3.386325 5.292589 2.029666 8.173582 4.614735 35 H 5.083412 5.901601 3.315676 10.920548 6.032820 36 H 7.281482 8.952726 3.338916 7.695896 8.526802 37 H 7.417910 9.361453 4.060848 5.622489 8.650108 38 H 8.653124 10.755831 5.819728 3.476947 9.818050 39 H 7.103962 9.358964 4.870928 3.484948 8.219446 40 H 5.546926 7.728055 2.501296 5.639069 6.797045 41 H 3.997096 4.827318 4.948577 10.815773 4.534188 42 H 6.587480 5.791456 8.259767 14.971822 6.464348 43 H 6.157475 5.300813 7.411635 14.657294 6.201574 44 H 3.274028 3.914157 3.771488 10.650990 4.104350 45 H 2.579445 4.189980 2.672507 8.937687 3.785646 46 H 5.611757 7.032321 2.938420 9.551965 6.684064 47 H 6.658605 7.847757 3.447675 10.483443 7.723530 48 H 5.917191 6.798843 4.142506 11.246604 6.789015 11 12 13 14 15 11 C 0.000000 12 C 2.509307 0.000000 13 C 3.417037 1.547155 0.000000 14 C 4.702625 2.531719 1.561641 0.000000 15 C 5.857222 3.896323 2.547964 1.528999 0.000000 16 C 5.373705 2.892414 2.506867 1.498946 2.477713 17 C 7.072426 4.645756 4.779397 3.903482 4.685749 18 C 6.696497 4.258369 4.247278 3.658547 4.333372 19 C 10.703725 8.841181 8.904845 8.891553 9.204452 20 C 7.523607 5.235732 5.261231 4.916251 5.447704 21 C 8.466776 6.264498 6.496407 6.126580 6.741906 22 C 9.421290 7.344274 7.562029 7.319347 7.845076 23 C 9.536371 7.549165 7.604533 7.516115 7.880564 24 C 8.707186 6.719160 6.580909 6.570288 6.810531 25 C 7.669680 5.523021 5.328407 5.212432 5.508355 26 C 3.259538 2.525765 1.516935 2.515460 3.006558 27 C 3.943486 3.625370 2.523340 3.559661 3.579249 28 C 4.531466 4.763625 3.792500 4.700344 4.583995 29 C 4.582442 5.102026 4.331935 5.070103 5.085976 30 C 3.997321 4.386587 3.831886 4.401473 4.702964 31 C 3.290237 3.087010 2.547864 3.127882 3.706330 32 H 3.117423 4.442477 5.132765 6.640797 7.573790 33 H 1.077587 2.830800 3.658717 4.710637 5.873482 34 H 4.603918 2.599542 1.920269 2.527204 3.068650 35 H 4.668449 2.762314 2.159345 1.090492 2.156202 36 H 7.949559 5.591795 5.831298 4.937228 5.689256 37 H 8.607460 6.407175 6.778338 6.291658 7.028625 38 H 10.224572 8.199121 8.518522 8.249852 8.826630 39 H 9.037664 7.189540 6.928097 7.044374 7.142884 40 H 7.164532 5.051789 4.618015 4.582923 4.723366 41 H 4.419102 3.873303 2.715413 3.788681 3.673343 42 H 5.405959 6.148947 5.411195 6.114218 6.043542 43 H 4.481555 5.046264 4.675630 5.087289 5.451957 44 H 2.665276 1.087382 2.178334 2.673454 4.140974 45 H 3.283907 1.087796 2.157241 2.833840 4.199380 46 H 6.142443 4.161664 2.760294 2.154108 1.087947 47 H 6.760077 4.691455 3.500056 2.167309 1.088795 48 H 5.807240 4.236058 2.801910 2.164220 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425957 0.000000 18 C 2.222537 1.366979 0.000000 19 C 7.718690 6.598876 5.687436 0.000000 20 C 3.585564 2.530014 1.466036 4.221509 0.000000 21 C 4.709615 3.022225 2.496056 3.710382 1.397622 22 C 5.960969 4.396480 3.763639 2.447644 2.416326 23 C 6.307017 5.195613 4.259301 1.428149 2.793363 24 C 5.522094 4.930402 3.751841 2.449298 2.415929 25 C 4.142034 3.752926 2.477646 3.712945 1.397100 26 C 3.835476 6.193696 5.732066 10.293828 6.750786 27 C 4.835403 7.200613 6.552071 10.588415 7.393875 28 C 6.077587 8.476404 7.895197 11.935440 8.769933 29 C 6.520199 8.907080 8.515482 12.944782 9.535555 30 C 5.821489 8.121061 7.908277 12.713147 9.053109 31 C 4.491782 6.768548 6.556243 11.450551 7.717528 32 H 7.019905 8.423178 7.637647 9.956219 7.914739 33 H 5.498937 7.238220 7.041698 11.445828 8.022293 34 H 2.529455 4.276027 3.264049 7.120311 3.851776 35 H 2.116088 4.252517 4.323009 9.779616 5.689149 36 H 3.481343 1.075995 2.203965 6.591112 2.927924 37 H 4.814703 2.731845 2.718723 4.574254 2.152974 38 H 6.848485 5.060197 4.636411 2.663082 3.397078 39 H 6.161863 5.866982 4.619055 2.666474 3.396358 40 H 3.756461 4.016563 2.671413 4.586397 2.141206 41 H 4.860357 7.124702 6.298985 9.863350 6.960179 42 H 7.577948 9.966779 9.587993 13.969765 10.604943 43 H 6.462090 8.661176 8.591147 13.577420 9.806443 44 H 3.060647 4.679566 4.609105 9.550819 5.750563 45 H 2.612959 3.914935 3.434933 7.857480 4.297012 46 H 2.746476 4.794911 4.156667 8.493530 5.033363 47 H 2.700320 4.526900 4.398536 9.381015 5.563146 48 H 3.426796 5.714215 5.382133 10.168407 6.486192 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405181 1.397849 0.000000 24 C 2.778986 2.417180 1.396744 0.000000 25 C 2.406678 2.780418 2.406085 1.382422 0.000000 26 C 8.006703 9.053803 9.028987 7.936910 6.724362 27 C 8.714640 9.636354 9.416262 8.208324 7.111830 28 C 10.091459 11.018735 10.782507 9.556507 8.478653 29 C 10.813069 11.837500 11.731190 10.565922 9.410753 30 C 10.258646 11.376282 11.430602 10.363929 9.128493 31 C 8.899584 10.035830 10.143846 9.126038 7.864346 32 H 8.766605 9.323012 9.097106 8.271305 7.646788 33 H 8.957876 10.007781 10.219739 9.409401 8.288451 34 H 5.171707 6.047415 5.878985 4.756751 3.587217 35 H 6.790240 8.055105 8.380789 7.520611 6.149010 36 H 2.919978 4.238599 5.259819 5.269671 4.275306 37 H 1.081312 2.128761 3.380950 3.860052 3.390238 38 H 2.142280 1.080360 2.148103 3.394250 3.860731 39 H 3.859365 3.394583 2.147294 1.080400 2.142620 40 H 3.382843 3.860301 3.387280 2.139823 1.079930 41 H 8.304857 9.114385 8.760568 7.495900 6.496939 42 H 11.888714 12.904789 12.773333 11.588664 10.452214 43 H 10.959341 12.127276 12.267867 11.252181 9.986920 44 H 6.678064 7.855195 8.218376 7.485019 6.241258 45 H 5.251085 6.309888 6.564740 5.828060 4.665268 46 H 6.391914 7.365939 7.232398 6.067960 4.845802 47 H 6.770577 7.910763 8.044245 7.064065 5.761410 48 H 7.795578 8.884076 8.868467 7.746556 6.474539 26 27 28 29 30 26 C 0.000000 27 C 1.390664 0.000000 28 C 2.398943 1.382767 0.000000 29 C 2.815027 2.423812 1.382606 0.000000 30 C 2.436451 2.783116 2.378404 1.387525 0.000000 31 C 1.389481 2.373330 2.712940 2.384851 1.379951 32 H 5.219159 5.216957 5.837355 6.421470 6.416600 33 H 3.299422 4.156854 4.572778 4.310349 3.475480 34 H 3.183413 3.589307 4.971533 5.853284 5.616043 35 H 2.703332 3.936492 4.873849 4.939529 4.025543 36 H 7.237769 8.269617 9.538293 9.933591 9.099429 37 H 8.289607 9.135618 10.493459 11.097994 10.420100 38 H 10.022299 10.651995 12.034685 12.820185 12.310181 39 H 8.175819 8.266395 9.568080 10.672708 10.609979 40 H 5.920645 6.187883 7.535327 8.522813 8.337267 41 H 2.139499 1.078133 2.143342 3.396530 3.861146 42 H 3.894351 3.393709 2.137970 1.079630 2.159471 43 H 3.399046 3.862473 3.373384 2.160356 1.079992 44 H 2.876018 4.169034 5.145639 5.204657 4.236156 45 H 3.446075 4.434893 5.672186 6.126185 5.453396 46 H 3.356364 3.618478 4.725227 5.487458 5.321796 47 H 4.000006 4.622957 5.535487 5.919151 5.450368 48 H 2.665055 3.048523 3.806734 4.220438 3.951882 31 32 33 34 35 31 C 0.000000 32 H 5.841651 0.000000 33 H 2.878264 4.148082 0.000000 34 H 4.418712 5.252956 5.157740 0.000000 35 H 2.790560 7.032492 4.431056 3.528475 0.000000 36 H 7.751112 9.267295 8.091611 5.310257 5.194083 37 H 9.043949 9.167679 9.002563 5.702628 6.803400 38 H 10.955920 10.101963 10.795732 7.067898 8.924600 39 H 9.442900 8.328432 9.799621 5.026081 8.055881 40 H 7.130063 7.185618 7.783990 2.794552 5.600134 41 H 3.357003 5.088495 4.842174 3.145962 4.416522 42 H 3.376703 7.119913 5.082556 6.901627 5.938080 43 H 2.127785 7.110078 3.742309 6.533481 4.513975 44 H 2.948644 5.147060 2.581300 3.520551 2.464652 45 H 4.132142 4.646164 3.732574 2.361535 3.245277 46 H 4.347390 7.416443 6.336778 2.607652 3.053052 47 H 4.501523 8.586342 6.693911 3.903182 2.518060 48 H 3.199080 7.636119 5.732993 3.698779 2.478196 36 37 38 39 40 36 H 0.000000 37 H 2.297224 0.000000 38 H 4.700288 2.456160 0.000000 39 H 6.281161 4.940388 4.283862 0.000000 40 H 4.740905 4.280271 4.940632 2.472532 0.000000 41 H 8.198162 8.838727 10.154421 7.449561 5.522095 42 H 10.988424 12.176751 13.891979 11.657438 9.544643 43 H 9.586221 11.034504 13.026429 11.552812 9.242113 44 H 5.546870 6.652980 8.645454 8.045068 5.849126 45 H 4.818624 5.402195 7.141768 6.378279 4.345252 46 H 5.810220 6.836091 8.392760 6.286288 3.954574 47 H 5.426794 6.972734 8.846589 7.467094 5.084139 48 H 6.716767 8.086082 9.876613 8.000289 5.624038 41 42 43 44 45 41 H 0.000000 42 H 4.275456 0.000000 43 H 4.940532 2.521927 0.000000 44 H 4.625790 6.213891 4.689204 0.000000 45 H 4.473010 7.183187 6.118094 1.769851 0.000000 46 H 3.387451 6.440618 6.183847 4.647769 4.310968 47 H 4.739923 6.824295 6.074748 4.784454 4.893290 48 H 3.332954 5.111067 4.706249 4.428192 4.766284 46 47 48 46 H 0.000000 47 H 1.771222 0.000000 48 H 1.766828 1.768458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395026 0.0704384 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3174425624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2776398407 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000428 -0.000224 0.000203 Rot= 1.000000 0.000007 0.000004 -0.000010 Ang= 0.00 deg. B after Tr= 0.000376 -0.000209 0.000197 Rot= 1.000000 0.000007 0.000004 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000151 -0.000001329 -0.000001661 2 9 0.000008740 -0.000003154 -0.000007685 3 9 0.000002913 0.000003446 0.000001016 4 8 -0.000000929 0.000000998 -0.000002157 5 7 0.000001145 -0.000009630 -0.000002019 6 7 -0.000011697 0.000005661 0.000004853 7 7 0.000004789 0.000003988 0.000004346 8 7 0.000002027 -0.000014552 0.000011717 9 7 0.000002648 -0.000000327 0.000003732 10 6 0.000004654 0.000005019 -0.000005046 11 6 -0.000004218 0.000000532 0.000004626 12 6 -0.000008027 -0.000008309 -0.000007002 13 6 0.000018872 0.000010796 0.000006206 14 6 -0.000007616 -0.000016048 0.000003675 15 6 0.000008067 -0.000002869 -0.000005892 16 6 -0.000003783 0.000013238 -0.000001395 17 6 0.000004671 -0.000004111 -0.000002476 18 6 0.000002616 0.000004005 -0.000003811 19 6 -0.000011901 0.000003905 -0.000008296 20 6 -0.000002168 -0.000001776 0.000004310 21 6 -0.000001244 0.000000642 -0.000004933 22 6 0.000004238 -0.000004289 0.000000526 23 6 -0.000001301 0.000002606 0.000002899 24 6 -0.000001926 0.000000639 0.000001580 25 6 0.000003650 -0.000001156 -0.000001024 26 6 -0.000007169 0.000003241 -0.000010053 27 6 0.000002223 0.000003597 -0.000001225 28 6 0.000005812 -0.000005621 0.000001743 29 6 -0.000002449 0.000005429 0.000004398 30 6 0.000002758 0.000000658 -0.000004175 31 6 -0.000010661 -0.000000528 0.000009870 32 1 -0.000008882 0.000000354 0.000000543 33 1 0.000003877 -0.000000846 0.000002373 34 1 0.000002488 -0.000001468 0.000005474 35 1 -0.000001662 0.000002292 -0.000003309 36 1 -0.000004676 -0.000001301 -0.000002778 37 1 0.000001477 -0.000003603 -0.000001304 38 1 -0.000001943 -0.000000402 -0.000005023 39 1 -0.000003436 0.000002147 0.000001994 40 1 -0.000000651 -0.000000130 0.000004409 41 1 0.000002185 -0.000000452 0.000001360 42 1 0.000000334 0.000002092 -0.000001440 43 1 0.000002742 -0.000001645 -0.000000157 44 1 0.000005968 0.000000927 0.000003875 45 1 -0.000002516 0.000003586 0.000000963 46 1 -0.000001932 0.000003815 0.000000439 47 1 0.000000904 -0.000001004 -0.000002042 48 1 0.000001139 0.000000939 -0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018872 RMS 0.000005079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011362 RMS 0.000002834 Search for a local minimum. Step number 46 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= 7.66D-09 DEPred=-8.43D-10 R=-9.09D+00 Trust test=-9.09D+00 RLast= 1.51D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 -1 1 0 1 0 Eigenvalues --- 0.00040 0.00208 0.00249 0.00331 0.00464 Eigenvalues --- 0.00745 0.00796 0.01097 0.01523 0.01582 Eigenvalues --- 0.01748 0.01842 0.01960 0.02004 0.02117 Eigenvalues --- 0.02136 0.02157 0.02169 0.02185 0.02190 Eigenvalues --- 0.02202 0.02223 0.02252 0.02263 0.02274 Eigenvalues --- 0.02310 0.02336 0.02353 0.02383 0.02498 Eigenvalues --- 0.02537 0.03516 0.03668 0.04683 0.04722 Eigenvalues --- 0.04804 0.04978 0.05311 0.05442 0.05600 Eigenvalues --- 0.05725 0.05830 0.05958 0.07233 0.07252 Eigenvalues --- 0.07786 0.08499 0.08709 0.09367 0.11926 Eigenvalues --- 0.14390 0.14750 0.15338 0.15910 0.15989 Eigenvalues --- 0.15993 0.16002 0.16011 0.16024 0.16048 Eigenvalues --- 0.16070 0.16113 0.16142 0.16988 0.17425 Eigenvalues --- 0.18158 0.19322 0.19853 0.22031 0.22275 Eigenvalues --- 0.22391 0.22974 0.23121 0.23263 0.23856 Eigenvalues --- 0.24039 0.24346 0.24548 0.24866 0.25017 Eigenvalues --- 0.25263 0.25554 0.25773 0.26217 0.27274 Eigenvalues --- 0.28250 0.29387 0.29584 0.30631 0.30960 Eigenvalues --- 0.33142 0.34854 0.35920 0.37430 0.38247 Eigenvalues --- 0.39053 0.39693 0.40574 0.42606 0.42997 Eigenvalues --- 0.43877 0.44151 0.44877 0.45718 0.46036 Eigenvalues --- 0.46510 0.47017 0.47157 0.47487 0.47851 Eigenvalues --- 0.48299 0.48629 0.49351 0.49460 0.50037 Eigenvalues --- 0.50461 0.50789 0.51217 0.52319 0.53004 Eigenvalues --- 0.54534 0.54702 0.56374 0.58252 0.59619 Eigenvalues --- 0.61606 0.62024 0.62918 0.63825 0.64795 Eigenvalues --- 0.65003 0.66537 0.67771 0.68043 0.72627 Eigenvalues --- 0.78996 0.86294 1.38531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.60520025D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03236 -0.02032 0.99189 -0.00393 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045455 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00002 0.00000 -0.00002 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56664 -0.00001 -0.00003 -0.00000 -0.00003 2.56660 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.64684 0.00000 -0.00001 0.00000 -0.00001 2.64683 R6 1.83136 0.00001 0.00001 0.00000 0.00001 1.83137 R7 2.54719 -0.00001 -0.00002 -0.00000 -0.00002 2.54717 R8 2.54392 0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 0.00000 2.71738 R10 2.49111 0.00000 0.00001 -0.00000 0.00001 2.49112 R11 2.56334 -0.00001 -0.00001 -0.00000 -0.00001 2.56333 R12 2.48331 0.00000 0.00001 0.00000 0.00001 2.48332 R13 2.45685 0.00001 0.00002 -0.00000 0.00002 2.45687 R14 2.60015 -0.00001 -0.00002 -0.00000 -0.00002 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03512 -0.00001 -0.00002 -0.00000 -0.00002 2.03510 R17 2.03634 -0.00001 -0.00001 -0.00000 -0.00001 2.03633 R18 2.92370 -0.00000 -0.00005 -0.00000 -0.00005 2.92365 R19 2.05485 -0.00001 -0.00002 -0.00000 -0.00002 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95107 0.00001 0.00007 0.00000 0.00007 2.95115 R22 2.86659 0.00001 0.00002 0.00000 0.00002 2.86662 R23 2.88939 0.00000 -0.00001 0.00000 -0.00001 2.88938 R24 2.83260 0.00000 -0.00002 0.00000 -0.00002 2.83258 R25 2.06073 0.00000 0.00001 -0.00000 0.00001 2.06074 R26 2.05592 -0.00000 -0.00002 -0.00000 -0.00002 2.05591 R27 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 0.00000 2.03334 R31 2.77041 -0.00000 -0.00000 -0.00000 -0.00001 2.77040 R32 2.69881 -0.00001 -0.00002 -0.00000 -0.00002 2.69879 R33 2.64112 -0.00001 -0.00002 -0.00000 -0.00002 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 0.00000 2.61006 R36 2.04338 -0.00000 -0.00001 -0.00000 -0.00001 2.04337 R37 2.64155 -0.00001 -0.00002 -0.00000 -0.00002 2.64153 R38 2.04159 -0.00000 -0.00001 -0.00000 -0.00001 2.04157 R39 2.63946 -0.00001 -0.00001 -0.00000 -0.00001 2.63946 R40 2.61240 -0.00001 -0.00001 -0.00000 -0.00001 2.61238 R41 2.04166 -0.00000 -0.00001 -0.00000 -0.00001 2.04165 R42 2.04077 -0.00000 -0.00001 -0.00000 -0.00001 2.04076 R43 2.62797 0.00000 0.00001 0.00000 0.00001 2.62798 R44 2.62574 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00001 0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00001 -0.00000 0.00001 2.03738 R47 2.61275 0.00001 0.00001 0.00000 0.00001 2.61276 R48 2.62204 -0.00000 -0.00001 -0.00000 -0.00001 2.62203 R49 2.04020 0.00000 0.00001 -0.00000 0.00001 2.04021 R50 2.60773 0.00000 0.00001 -0.00000 0.00001 2.60774 R51 2.04089 -0.00000 -0.00001 -0.00000 -0.00001 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 0.00000 1.56068 A2 1.86470 0.00000 0.00004 0.00000 0.00004 1.86474 A3 1.91597 -0.00000 -0.00000 -0.00000 -0.00001 1.91596 A4 2.11966 -0.00000 0.00001 0.00000 0.00001 2.11967 A5 2.24491 0.00000 0.00001 0.00000 0.00001 2.24492 A6 1.78091 0.00000 0.00001 0.00000 0.00001 1.78092 A7 1.78369 -0.00000 -0.00001 -0.00000 -0.00001 1.78368 A8 1.95958 -0.00000 -0.00001 -0.00000 -0.00001 1.95957 A9 2.01601 0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00001 0.00000 0.00001 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21825 -0.00000 -0.00001 -0.00000 -0.00001 2.21824 A15 1.97406 -0.00000 -0.00001 -0.00000 -0.00001 1.97405 A16 1.88673 -0.00000 -0.00002 0.00000 -0.00001 1.88671 A17 1.87854 -0.00000 -0.00002 -0.00000 -0.00003 1.87851 A18 1.92564 0.00001 0.00005 0.00000 0.00005 1.92570 A19 1.89640 0.00000 0.00004 0.00000 0.00004 1.89643 A20 1.90083 -0.00000 -0.00004 0.00000 -0.00004 1.90079 A21 1.92038 -0.00000 0.00000 -0.00000 0.00000 1.92039 A22 1.92720 0.00000 -0.00001 0.00000 -0.00001 1.92719 A23 1.86248 0.00000 0.00003 0.00000 0.00003 1.86251 A24 1.90328 0.00000 -0.00000 0.00000 -0.00000 1.90328 A25 1.93790 0.00000 0.00001 0.00000 0.00001 1.93791 A26 1.91253 -0.00001 -0.00003 -0.00000 -0.00003 1.91249 A27 1.93825 -0.00000 -0.00003 0.00000 -0.00003 1.93822 A28 1.91932 0.00000 -0.00005 0.00000 -0.00004 1.91927 A29 1.87952 -0.00000 -0.00003 -0.00000 -0.00003 1.87950 A30 1.91676 0.00000 0.00008 -0.00000 0.00008 1.91685 A31 1.91402 0.00000 0.00002 -0.00000 0.00001 1.91403 A32 1.89513 -0.00000 0.00000 -0.00000 0.00000 1.89514 A33 1.91374 -0.00000 -0.00001 -0.00000 -0.00001 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92710 -0.00000 -0.00001 0.00000 -0.00001 1.92708 A36 1.90099 0.00000 0.00001 -0.00000 0.00001 1.90099 A37 1.89439 0.00000 0.00002 0.00000 0.00002 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 0.00000 1.89587 A39 1.98503 -0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00001 0.00001 -0.00000 0.00001 2.14216 A41 2.15598 0.00001 -0.00001 0.00000 -0.00001 2.15597 A42 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A43 2.11101 -0.00000 -0.00003 -0.00000 -0.00003 2.11098 A44 2.24266 0.00000 0.00003 -0.00000 0.00003 2.24270 A45 1.99027 0.00000 0.00001 0.00000 0.00001 1.99028 A46 2.08533 -0.00000 -0.00001 0.00000 -0.00001 2.08533 A47 2.20752 -0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11672 0.00000 0.00001 -0.00000 0.00001 2.11673 A49 2.09140 -0.00000 -0.00001 0.00000 -0.00001 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09495 0.00000 0.00001 -0.00000 0.00001 2.09496 A53 2.07947 -0.00000 -0.00001 0.00000 -0.00001 2.07946 A54 2.09217 -0.00000 -0.00000 0.00000 -0.00000 2.09217 A55 2.10306 -0.00000 -0.00001 -0.00000 -0.00001 2.10305 A56 2.08791 0.00000 0.00001 0.00000 0.00001 2.08792 A57 2.09469 -0.00000 0.00000 -0.00000 0.00000 2.09470 A58 2.09839 -0.00000 -0.00001 0.00000 -0.00001 2.09839 A59 2.09010 0.00000 0.00000 -0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A61 2.08816 0.00000 -0.00000 0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 0.00000 -0.00000 0.00000 2.10172 A63 2.10710 -0.00000 -0.00001 -0.00000 -0.00001 2.10710 A64 2.07834 0.00000 -0.00001 0.00000 -0.00001 2.07833 A65 2.09772 0.00000 0.00001 0.00000 0.00001 2.09773 A66 2.10061 0.00000 -0.00001 -0.00000 -0.00001 2.10060 A67 2.13659 -0.00000 -0.00001 0.00000 -0.00001 2.13658 A68 2.04599 0.00000 0.00001 0.00000 0.00001 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08741 -0.00000 -0.00001 -0.00000 -0.00001 2.08740 A71 2.10554 0.00000 0.00001 -0.00000 0.00001 2.10555 A72 2.07183 0.00000 0.00001 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0.00004 -0.00000 0.00004 -0.00493 D115 0.00622 -0.00000 -0.00001 -0.00000 -0.00001 0.00621 D116 3.13924 -0.00000 0.00001 -0.00000 0.00001 3.13925 D117 -0.00628 0.00000 0.00001 0.00000 0.00001 -0.00627 D118 3.12994 0.00000 -0.00000 0.00000 -0.00000 3.12993 D119 -3.13916 0.00000 -0.00001 0.00000 -0.00001 -3.13916 D120 -0.00294 -0.00000 -0.00002 0.00000 -0.00002 -0.00296 D121 3.11715 -0.00000 -0.00006 0.00000 -0.00006 3.11709 D122 0.00083 -0.00000 -0.00002 -0.00000 -0.00002 0.00082 D123 -0.01921 -0.00000 -0.00004 0.00000 -0.00004 -0.01925 D124 -3.13552 0.00000 -0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002348 0.000006 NO RMS Displacement 0.000455 0.000004 NO Predicted change in Energy=-8.678955D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064253 6.675676 2 9 0 -1.752087 11.004198 3.035853 3 9 0 2.296318 9.258792 -0.100031 4 8 0 1.182300 8.323106 4.443767 5 7 0 1.088869 11.261551 5.002159 6 7 0 2.345380 11.047031 5.440342 7 7 0 2.230171 12.965978 4.247764 8 7 0 -0.469176 7.321268 6.504809 9 7 0 3.560771 4.031862 12.060182 10 6 0 2.985816 12.095768 4.963099 11 6 0 1.043361 12.403348 4.290513 12 6 0 0.041206 10.303144 5.229384 13 6 0 0.060702 9.131444 4.219258 14 6 0 -1.251239 8.299382 4.378402 15 6 0 -1.236361 7.070974 3.468121 16 6 0 -1.416648 7.872523 5.805721 17 6 0 -2.172765 7.350925 8.051041 18 6 0 -0.872586 7.022496 7.785896 19 6 0 2.813047 4.542572 11.337329 20 6 0 0.073906 6.393683 8.712179 21 6 0 -0.174353 6.353331 10.086974 22 6 0 0.717548 5.746445 10.949453 23 6 0 1.888252 5.170110 10.448214 24 6 0 2.150189 5.213574 9.076943 25 6 0 1.249497 5.820090 8.221396 26 6 0 0.169081 9.642184 2.794994 27 6 0 1.207095 9.217001 1.972981 28 6 0 1.289290 9.684022 0.674069 29 6 0 0.369479 10.570376 0.144972 30 6 0 -0.666694 11.007045 0.957911 31 6 0 -0.744666 10.537904 2.253328 32 1 0 4.037234 12.242230 5.144324 33 1 0 0.133751 12.770102 3.844103 34 1 0 1.064422 7.914942 5.314800 35 1 0 -2.087818 8.945203 4.109634 36 1 0 -2.732576 7.191852 8.956070 37 1 0 -1.064045 6.817193 10.490093 38 1 0 0.522169 5.721165 12.011692 39 1 0 3.056740 4.769663 8.691765 40 1 0 1.444435 5.849675 7.159624 41 1 0 1.945718 8.532845 2.358653 42 1 0 0.472464 10.911539 -0.874150 43 1 0 -1.409206 11.707135 0.604463 44 1 0 -0.910996 10.826162 5.183063 45 1 0 0.174136 9.901054 6.231360 46 1 0 -0.369849 6.454996 3.699074 47 1 0 -2.138616 6.477993 3.608780 48 1 0 -1.178034 7.372880 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664165 4.216764 4.771022 0.000000 5 N 5.382783 3.464624 5.612603 2.992488 0.000000 6 N 6.163562 4.751067 5.822022 3.125009 1.347904 7 N 7.502775 4.601705 5.714098 4.763686 2.185579 8 N 2.552343 5.219530 7.417943 2.824703 4.495697 9 N 9.330554 12.580876 13.296256 9.059894 10.401653 10 C 7.340827 5.230060 5.844582 4.213711 2.072644 11 C 6.332953 3.368430 5.543916 4.085482 1.346184 12 C 3.972973 2.918725 5.880379 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491469 14 C 2.840366 3.060933 5.793271 2.434532 3.826176 15 C 3.749582 3.990373 5.477050 2.893033 5.031988 16 C 1.734580 4.194291 7.112367 2.968581 4.290552 17 C 1.713660 6.218962 9.489607 5.021357 5.935228 18 C 2.539399 6.260222 8.788106 4.133276 5.437470 19 C 8.174918 11.467674 12.382364 8.029506 9.394245 20 C 3.976433 7.537359 9.529062 4.813580 6.204075 21 C 4.692614 8.592911 10.877545 6.129136 7.179254 22 C 6.063022 9.816727 11.701290 7.012783 8.119395 23 C 6.751544 10.110971 11.320305 6.818587 8.210005 24 C 6.280714 9.233301 10.030054 5.663243 7.369415 25 C 4.968435 7.923025 9.064582 4.532117 6.324459 26 C 5.196107 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610979 29 C 7.723533 3.611985 2.343712 4.918388 4.958579 30 C 6.809029 2.344339 3.599315 4.772158 4.416187 31 C 5.508462 1.358186 4.052408 3.662861 3.382541 32 H 8.245916 6.284474 6.279726 4.899078 3.110434 33 H 6.276689 2.707041 5.706329 4.608126 2.128161 34 H 4.198878 4.761284 5.713484 0.969119 3.361270 35 H 2.833449 2.346313 6.086071 3.345493 4.031552 36 H 2.447653 7.109452 10.562906 6.080038 6.841001 37 H 4.415205 8.577302 11.375595 6.623586 7.382735 38 H 6.760814 10.660599 12.741909 8.029904 8.952686 39 H 7.103609 9.694514 9.900819 5.846878 7.722067 40 H 4.904705 7.334327 8.065381 3.682724 5.836907 41 H 6.510432 4.498882 2.587479 2.230358 3.894630 42 H 8.747238 4.499481 2.580169 5.956852 5.918907 43 H 7.236548 2.554084 4.496844 5.736533 5.077269 44 H 3.719151 2.312930 6.376096 3.345704 2.054689 45 H 3.612800 3.890826 6.708403 2.588784 2.049054 46 H 4.228103 4.800592 5.422446 2.540388 5.189302 47 H 3.536865 4.578666 6.415354 3.889747 5.936378 48 H 4.640892 3.726992 4.690212 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789168 6.651577 0.000000 9 N 9.721730 11.942478 7.610704 0.000000 10 C 1.318245 1.356455 6.091773 10.757590 0.000000 11 C 2.203851 1.314115 5.746165 11.695592 2.078488 12 C 2.430451 3.584108 3.283106 9.918473 3.457621 13 C 3.221843 4.405798 2.963318 9.986806 4.230463 14 C 4.648974 5.823607 2.467781 10.018828 5.719009 15 C 5.703293 6.883005 3.142085 10.299135 6.731293 16 C 4.935976 6.455215 1.300120 8.868126 6.158531 17 C 6.394575 8.085764 2.300854 7.743566 7.658974 18 C 5.661608 7.580927 1.375931 6.846025 6.970907 19 C 8.792107 11.025218 6.468955 1.158634 9.884909 20 C 6.125207 8.232591 2.455165 5.380106 7.419475 21 C 7.069021 9.143588 3.722328 4.820157 8.319636 22 C 7.816415 9.966058 4.862431 3.501061 9.016395 23 C 7.734723 9.966847 5.073005 2.586768 8.902576 24 C 6.876931 9.133845 4.233121 3.505125 8.061425 25 C 6.021306 8.234997 2.855528 4.824523 7.281170 26 C 3.702396 4.172078 4.422302 11.350020 4.319115 27 C 4.082560 4.502904 5.190487 11.583483 4.515746 28 C 5.068578 4.942448 6.532407 12.913175 5.204854 29 C 5.672066 5.102351 7.190798 13.960972 5.690905 30 C 5.400590 4.801289 6.662736 13.776249 5.528805 31 C 4.468182 4.327005 5.338327 12.531550 4.866857 32 H 2.092486 2.143154 6.809885 10.745522 1.076927 33 H 3.226183 2.143895 6.093659 12.474183 3.137061 34 H 3.386237 5.292495 2.029900 8.173753 4.614625 35 H 5.083475 5.901758 3.315726 10.920563 6.032929 36 H 7.280685 8.951957 3.338923 7.695925 8.525973 37 H 7.417256 9.360880 4.060842 5.622470 8.649415 38 H 8.652837 10.755611 5.819695 3.476952 9.817728 39 H 7.105148 9.360125 4.870888 3.484914 8.220694 40 H 5.547985 7.729041 2.501254 5.639042 6.798107 41 H 3.997207 4.827247 4.948762 10.816049 4.534244 42 H 6.587790 5.791740 8.259889 14.972125 6.464737 43 H 6.157791 5.301264 7.411719 14.657557 6.202014 44 H 3.273982 3.914144 3.771804 10.651478 4.104318 45 H 2.579394 4.189951 2.672812 8.938226 3.785604 46 H 5.611708 7.032357 2.938102 9.551412 6.684053 47 H 6.658600 7.847837 3.447481 10.482974 7.723561 48 H 5.917150 6.798899 4.142324 11.246169 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417024 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477774 17 C 7.071917 4.645322 4.779245 3.903468 4.685978 18 C 6.696426 4.258335 4.247304 3.658529 4.333343 19 C 10.704260 8.841622 8.905058 8.891496 9.204073 20 C 7.523766 5.235916 5.261354 4.916231 5.447538 21 C 8.466669 6.264477 6.496403 6.126549 6.741817 22 C 9.421358 7.344394 7.562088 7.319312 7.844901 23 C 9.536815 7.549556 7.604734 7.516074 7.880240 24 C 8.707917 6.719765 6.581243 6.570252 6.810106 25 C 7.670307 5.523574 5.328733 5.212406 5.507978 26 C 3.259596 2.525762 1.516947 2.515473 3.006574 27 C 3.943421 3.625350 2.523350 3.559702 3.579295 28 C 4.531433 4.763604 3.792511 4.700383 4.584066 29 C 4.582512 5.102002 4.331937 5.070115 5.086045 30 C 3.997522 4.386579 3.831889 4.401464 4.703013 31 C 3.290447 3.087007 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132791 6.640831 7.573794 33 H 1.077581 2.830804 3.658677 4.710734 5.873554 34 H 4.603846 2.599572 1.920297 2.527236 3.068567 35 H 4.668594 2.762352 2.159362 1.090497 2.156212 36 H 7.948887 5.591260 5.831106 4.937208 5.689539 37 H 8.607036 6.406909 6.778213 6.291637 7.028669 38 H 10.224471 8.199120 8.518508 8.249807 8.826496 39 H 9.038687 7.190337 6.928542 7.044339 7.142354 40 H 7.165423 5.052550 4.618492 4.582895 4.722863 41 H 4.418950 3.873270 2.715411 3.788724 3.673366 42 H 5.406030 6.148923 5.411201 6.114230 6.043619 43 H 4.481826 5.046264 4.675635 5.087273 5.452009 44 H 2.665271 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142463 4.161617 2.760315 2.154088 1.087939 47 H 6.760146 4.691456 3.500070 2.167306 1.088796 48 H 5.807270 4.235994 2.801833 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022229 2.496051 3.710363 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142016 3.752912 2.477635 3.712921 1.397101 26 C 3.835455 6.193556 5.732097 10.294079 6.750918 27 C 4.835447 7.200591 6.552168 10.588691 7.394054 28 C 6.077622 8.476372 7.895284 11.935721 8.770103 29 C 6.520180 8.906952 8.515509 12.945049 9.535679 30 C 5.821419 8.120835 7.908249 12.713391 9.053191 31 C 4.491694 6.768292 6.556200 11.450781 7.717602 32 H 7.019731 8.422468 7.637399 9.956740 7.914738 33 H 5.498906 7.237806 7.041692 11.446366 8.022498 34 H 2.529528 4.276039 3.264165 7.120493 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203985 6.591131 2.927951 37 H 4.814705 2.731868 2.718729 4.574227 2.152968 38 H 6.848462 5.060192 4.636395 2.663075 3.397059 39 H 6.161834 5.866955 4.619032 2.666451 3.396344 40 H 3.756430 4.016530 2.671387 4.586375 2.141196 41 H 4.860433 7.124754 6.299124 9.863628 6.960387 42 H 7.577931 9.966656 9.588024 13.970049 10.605073 43 H 6.461996 8.660896 8.591088 13.577658 9.806501 44 H 3.060616 4.679170 4.609131 9.551282 5.750789 45 H 2.612795 3.914377 3.434866 7.857996 4.297228 46 H 2.746477 4.795082 4.156551 8.493004 5.033080 47 H 2.700464 4.527346 4.398592 9.380580 5.563007 48 H 3.426835 5.714414 5.382092 10.168005 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006714 9.053882 9.029217 7.937269 6.724695 27 C 8.714694 9.636465 9.416521 8.208723 7.112207 28 C 10.091508 11.018843 10.782767 9.556900 8.479015 29 C 10.813077 11.837579 11.731425 10.566284 9.411071 30 C 10.258618 11.376333 11.430809 10.364256 9.128773 31 C 8.899546 10.035872 10.144043 9.126357 7.864622 32 H 8.766207 9.322825 9.097486 8.272148 7.647466 33 H 8.957864 10.007925 10.220197 9.410088 8.289044 34 H 5.171734 6.047480 5.879178 4.757100 3.587611 35 H 6.790269 8.055139 8.380815 7.520633 6.149031 36 H 2.920029 4.238647 5.259846 5.269686 4.275322 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304934 9.114509 8.760838 7.496318 6.497347 42 H 11.888728 12.904876 12.773581 11.589038 10.452539 43 H 10.959293 12.127313 12.268063 11.252491 9.987175 44 H 6.678114 7.855376 8.218791 7.485606 6.241791 45 H 5.251052 6.310030 6.565202 5.828773 4.665931 46 H 6.391699 7.365628 7.231932 6.067388 4.845284 47 H 6.770588 7.910645 8.043884 7.063527 5.760935 48 H 7.795469 8.883880 8.868127 7.746125 6.474168 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219406 5.217194 5.837706 6.421919 6.417061 33 H 3.299356 4.156644 4.572557 4.310213 3.475512 34 H 3.183460 3.589355 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237582 8.269568 9.538231 9.933409 9.099127 37 H 8.289494 9.135554 10.493389 11.097878 10.419944 38 H 10.022304 10.652029 12.034717 12.820188 12.310159 39 H 8.176304 8.266926 9.568608 10.673206 10.610438 40 H 5.921118 6.188415 7.535828 8.523256 8.337660 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168973 5.145559 5.204556 4.236073 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356482 3.618677 4.725464 5.487677 5.321959 47 H 3.999978 4.622963 5.535494 5.919131 5.450319 48 H 2.664987 3.048436 3.806707 4.220468 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842016 0.000000 33 H 2.878349 4.148060 0.000000 34 H 4.418748 5.252819 5.157682 0.000000 35 H 2.790452 7.032584 4.431223 3.528524 0.000000 36 H 7.750780 9.266394 8.091039 5.310263 5.194025 37 H 9.043781 9.166860 9.002279 5.702550 6.803440 38 H 10.955890 10.101521 10.795735 7.067890 8.924628 39 H 9.443345 8.329764 9.800547 5.026531 8.055901 40 H 7.130455 7.186711 7.784786 2.795195 5.600138 41 H 3.357011 5.088609 4.841914 3.145996 4.416490 42 H 3.376704 7.120418 5.082410 6.901674 5.937981 43 H 2.127786 7.110583 3.742444 6.533517 4.513868 44 H 2.948577 5.147012 2.581320 3.520630 2.464787 45 H 4.132132 4.646104 3.732568 2.361638 3.245275 46 H 4.347506 7.416415 6.336814 2.607517 3.053049 47 H 4.501470 8.586353 6.694003 3.903175 2.518047 48 H 3.199106 7.636113 5.733038 3.698601 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297301 0.000000 38 H 4.700331 2.456139 0.000000 39 H 6.281165 4.940367 4.283844 0.000000 40 H 4.740894 4.280255 4.940613 2.472532 0.000000 41 H 8.198207 8.838690 10.154467 7.450116 5.522681 42 H 10.988247 12.176639 13.891990 11.657952 9.545088 43 H 9.585845 11.034326 13.026394 11.553253 9.242470 44 H 5.546345 6.652805 8.645527 8.045813 5.849810 45 H 4.817966 5.401860 7.141768 6.379199 4.346149 46 H 5.810459 6.836009 8.392486 6.285605 3.953915 47 H 5.427328 6.972963 8.846553 7.466382 5.083456 48 H 6.717025 8.086100 9.876454 7.999750 5.623561 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689127 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387630 6.440857 6.183999 4.647812 4.310883 47 H 4.739940 6.824275 6.074693 4.784558 4.893271 48 H 3.332807 5.111113 4.706337 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114969820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716944018 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000423 0.000223 -0.000203 Rot= 1.000000 -0.000007 -0.000004 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000551 -0.000001630 -0.000001634 2 9 0.000000040 -0.000000551 -0.000000630 3 9 0.000002392 0.000001751 0.000001112 4 8 0.000000537 0.000000420 0.000000679 5 7 -0.000001087 0.000000359 0.000000840 6 7 -0.000001041 0.000000892 0.000001385 7 7 -0.000001391 0.000001097 0.000001563 8 7 -0.000000096 -0.000000512 -0.000000554 9 7 -0.000001223 0.000000463 0.000000923 10 6 -0.000001476 0.000001188 0.000001879 11 6 -0.000001134 0.000000556 0.000000849 12 6 -0.000000695 -0.000000244 0.000000167 13 6 0.000000380 0.000000121 -0.000000008 14 6 0.000000595 -0.000000447 -0.000000815 15 6 0.000001613 -0.000000424 -0.000001076 16 6 0.000000532 -0.000000931 -0.000000833 17 6 -0.000000683 -0.000001580 -0.000001376 18 6 -0.000000429 -0.000000788 -0.000001012 19 6 -0.000001334 0.000000406 0.000000403 20 6 -0.000000626 -0.000000642 -0.000000474 21 6 -0.000001196 -0.000000994 -0.000000464 22 6 -0.000001318 -0.000000729 -0.000000332 23 6 -0.000000908 -0.000000053 0.000000290 24 6 -0.000000332 0.000000280 0.000000650 25 6 -0.000000140 -0.000000002 0.000000056 26 6 0.000000857 0.000000183 0.000000145 27 6 0.000001441 0.000000913 0.000000542 28 6 0.000001766 0.000001187 0.000000584 29 6 0.000001818 0.000000771 0.000000321 30 6 0.000001121 0.000000246 -0.000000242 31 6 0.000000591 0.000000019 -0.000000195 32 1 -0.000001535 0.000001721 0.000002382 33 1 -0.000001155 0.000000169 0.000000526 34 1 0.000000361 0.000000478 -0.000000008 35 1 0.000000486 -0.000000886 -0.000001143 36 1 -0.000001178 -0.000001898 -0.000001723 37 1 -0.000001693 -0.000001410 -0.000000947 38 1 -0.000001983 -0.000000890 -0.000000413 39 1 0.000000050 0.000000789 0.000000769 40 1 0.000000379 0.000000258 0.000000200 41 1 0.000001515 0.000001185 0.000000787 42 1 0.000002020 0.000000999 0.000000454 43 1 0.000000939 -0.000000045 -0.000000371 44 1 -0.000000895 -0.000000483 -0.000000238 45 1 -0.000001012 -0.000000180 0.000000053 46 1 0.000001815 -0.000000057 -0.000000636 47 1 0.000001845 -0.000000838 -0.000001527 48 1 0.000002017 -0.000000237 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000055 Search for a local minimum. Step number 47 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -8.26D-09 DEPred=-8.68D-09 R= 9.51D-01 Trust test= 9.51D-01 RLast= 1.64D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 ITU= -1 1 -1 1 0 1 0 Eigenvalues --- 0.00064 0.00140 0.00258 0.00315 0.00647 Eigenvalues --- 0.00813 0.00850 0.00946 0.01471 0.01655 Eigenvalues --- 0.01798 0.01858 0.01915 0.02013 0.02107 Eigenvalues --- 0.02142 0.02158 0.02164 0.02186 0.02192 Eigenvalues --- 0.02207 0.02215 0.02241 0.02263 0.02275 Eigenvalues --- 0.02309 0.02345 0.02367 0.02434 0.02488 Eigenvalues --- 0.02538 0.03621 0.03691 0.04537 0.04648 Eigenvalues --- 0.04786 0.04856 0.05205 0.05451 0.05586 Eigenvalues --- 0.05686 0.05735 0.06153 0.06991 0.07104 Eigenvalues --- 0.07653 0.08730 0.08982 0.09448 0.12943 Eigenvalues --- 0.14504 0.15159 0.15589 0.15812 0.15950 Eigenvalues --- 0.15985 0.15991 0.16012 0.16020 0.16047 Eigenvalues --- 0.16070 0.16125 0.16145 0.16871 0.17404 Eigenvalues --- 0.18252 0.19411 0.19990 0.21775 0.22054 Eigenvalues --- 0.22417 0.22982 0.23195 0.23392 0.23735 Eigenvalues --- 0.23950 0.24266 0.24566 0.24938 0.25014 Eigenvalues --- 0.25218 0.25531 0.25746 0.26395 0.27227 Eigenvalues --- 0.28337 0.28515 0.29437 0.29979 0.31326 Eigenvalues --- 0.33227 0.34242 0.36055 0.37660 0.38668 Eigenvalues --- 0.39137 0.39665 0.40966 0.42446 0.43230 Eigenvalues --- 0.44074 0.44158 0.45687 0.46026 0.46317 Eigenvalues --- 0.47072 0.47110 0.47330 0.47745 0.48117 Eigenvalues --- 0.48330 0.48935 0.49335 0.49714 0.50270 Eigenvalues --- 0.51073 0.51296 0.52979 0.53079 0.54329 Eigenvalues --- 0.54681 0.55725 0.57577 0.58581 0.59864 Eigenvalues --- 0.61971 0.62267 0.62818 0.63797 0.64950 Eigenvalues --- 0.65607 0.66450 0.67815 0.69619 0.73288 Eigenvalues --- 0.78951 0.91222 1.38448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.12304762D-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: 0.94821 0.05179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 -0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R29 2.58322 0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 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D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 -0.00000 0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 -0.00000 0.00000 0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13916 -0.00000 0.00000 -0.00000 0.00000 -3.13916 D120 -0.00296 -0.00000 0.00000 -0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.039690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905020 8.064204 6.675660 2 9 0 -1.752079 11.004212 3.035868 3 9 0 2.296294 9.258785 -0.100045 4 8 0 1.182292 8.323090 4.443755 5 7 0 1.088894 11.261530 5.002156 6 7 0 2.345404 11.046996 5.440335 7 7 0 2.230211 12.965951 4.247769 8 7 0 -0.469178 7.321277 6.504812 9 7 0 3.560788 4.031920 12.060201 10 6 0 2.985849 12.095730 4.963097 11 6 0 1.043394 12.403333 4.290520 12 6 0 0.041220 10.303136 5.229385 13 6 0 0.060700 9.131438 4.219256 14 6 0 -1.251248 8.299388 4.378403 15 6 0 -1.236388 7.070986 3.468112 16 6 0 -1.416655 7.872519 5.805720 17 6 0 -2.172784 7.350880 8.051026 18 6 0 -0.872594 7.022484 7.785892 19 6 0 2.813061 4.542619 11.337342 20 6 0 0.073903 6.393685 8.712179 21 6 0 -0.174381 6.353294 10.086968 22 6 0 0.717525 5.746423 10.949452 23 6 0 1.888260 5.170142 10.448223 24 6 0 2.150222 5.213645 9.076958 25 6 0 1.249524 5.820146 8.221407 26 6 0 0.169076 9.642183 2.794994 27 6 0 1.207081 9.216995 1.972974 28 6 0 1.289274 9.684020 0.674063 29 6 0 0.369468 10.570385 0.144975 30 6 0 -0.666696 11.007060 0.957921 31 6 0 -0.744666 10.537914 2.253337 32 1 0 4.037269 12.242180 5.144317 33 1 0 0.133787 12.770099 3.844114 34 1 0 1.064420 7.914934 5.314793 35 1 0 -2.087823 8.945218 4.109644 36 1 0 -2.732600 7.191788 8.956047 37 1 0 -1.064099 6.817113 10.490080 38 1 0 0.522126 5.721112 12.011686 39 1 0 3.056796 4.769775 8.691789 40 1 0 1.444482 5.849759 7.159639 41 1 0 1.945701 8.532831 2.358639 42 1 0 0.472451 10.911551 -0.874146 43 1 0 -1.409205 11.707157 0.604480 44 1 0 -0.910975 10.826165 5.183068 45 1 0 0.174149 9.901044 6.231360 46 1 0 -0.369875 6.455003 3.699049 47 1 0 -2.138644 6.478008 3.608779 48 1 0 -1.178073 7.372900 2.423907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818819 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664176 4.216764 4.771021 0.000000 5 N 5.382830 3.464625 5.612598 2.992485 0.000000 6 N 6.163605 4.751069 5.822019 3.125006 1.347903 7 N 7.502824 4.601712 5.714099 4.763686 2.185579 8 N 2.552343 5.219523 7.417945 2.824701 4.495682 9 N 9.330555 12.580858 13.296263 9.059891 10.401611 10 C 7.340873 5.230066 5.844582 4.213710 2.072645 11 C 6.333002 3.368436 5.543915 4.085481 1.346184 12 C 3.973016 2.918724 5.880378 2.416576 1.437975 13 C 3.996048 2.862492 4.865229 1.400641 2.491467 14 C 2.840364 3.060932 5.793271 2.434533 3.826175 15 C 3.749557 3.990368 5.477047 2.893035 5.031986 16 C 1.734581 4.194293 7.112368 2.968583 4.290558 17 C 1.713660 6.218974 9.489610 5.021367 5.935262 18 C 2.539399 6.260222 8.788110 4.133281 5.437474 19 C 8.174918 11.467658 12.382370 8.029503 9.394206 20 C 3.976433 7.537353 9.529066 4.813582 6.204063 21 C 4.692613 8.592915 10.877561 6.129153 7.179273 22 C 6.063022 9.816726 11.701306 7.012796 8.119399 23 C 6.751545 10.110957 11.320311 6.818586 8.209972 24 C 6.280716 9.233277 10.030049 5.663224 7.369352 25 C 4.968437 7.923003 9.064575 4.532097 6.324400 26 C 5.196119 2.367273 3.612935 2.342013 2.887891 27 C 6.352446 3.616700 2.342122 2.627630 3.656507 28 C 7.499005 4.070732 1.339461 4.009258 4.610974 29 C 7.723540 3.611984 2.343712 4.918387 4.958575 30 C 6.809041 2.344339 3.599315 4.772158 4.416185 31 C 5.508477 1.358186 4.052408 3.662860 3.382539 32 H 8.245961 6.284479 6.279727 4.899076 3.110434 33 H 6.276739 2.707048 5.706325 4.608125 2.128161 34 H 4.198892 4.761282 5.713485 0.969119 3.361256 35 H 2.833449 2.346311 6.086073 3.345493 4.031552 36 H 2.447653 7.109468 10.562909 6.080050 6.841043 37 H 4.415203 8.577319 11.375620 6.623616 7.382786 38 H 6.760812 10.660604 12.741932 8.029925 8.952707 39 H 7.103611 9.694480 9.900804 5.846846 7.721976 40 H 4.904708 7.334295 8.065361 3.682681 5.836818 41 H 6.510436 4.498882 2.587479 2.230357 3.894625 42 H 8.747244 4.499481 2.580170 5.956851 5.918904 43 H 7.236561 2.554084 4.496844 5.736532 5.077267 44 H 3.719204 2.312925 6.376091 3.345704 2.054689 45 H 3.612847 3.890823 6.708403 2.588788 2.049054 46 H 4.228085 4.800584 5.422432 2.540386 5.189297 47 H 3.536822 4.578666 6.415354 3.889746 5.936378 48 H 4.640867 3.726983 4.690216 3.248687 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789150 6.651563 0.000000 9 N 9.721680 11.942422 7.610705 0.000000 10 C 1.318245 1.356454 6.091757 10.757531 0.000000 11 C 2.203850 1.314115 5.746151 11.695545 2.078488 12 C 2.430451 3.584109 3.283093 9.918445 3.457621 13 C 3.221842 4.405800 2.963312 9.986796 4.230464 14 C 4.648974 5.823610 2.467783 10.018832 5.719010 15 C 5.703293 6.883006 3.142102 10.299165 6.731294 16 C 4.935980 6.455222 1.300119 8.868126 6.158537 17 C 6.394607 8.085799 2.300853 7.743566 7.659008 18 C 5.661611 7.580931 1.375931 6.846025 6.970910 19 C 8.792060 11.025166 6.468955 1.158634 9.884855 20 C 6.125193 8.232576 2.455165 5.380107 7.419459 21 C 7.069042 9.143607 3.722330 4.820157 8.319657 22 C 7.816421 9.966060 4.862433 3.501060 9.016398 23 C 7.734684 9.966805 5.073006 2.586768 8.902533 24 C 6.876853 9.133768 4.233120 3.505125 8.061342 25 C 6.021235 8.234930 2.855526 4.824524 7.281097 26 C 3.702395 4.172082 4.422298 11.350014 4.319117 27 C 4.082557 4.502906 5.190487 11.583483 4.515747 28 C 5.068576 4.942449 6.532407 12.913177 5.204856 29 C 5.672065 5.102354 7.190797 13.960969 5.690907 30 C 5.400590 4.801294 6.662733 13.776241 5.528808 31 C 4.468183 4.327010 5.338323 12.531539 4.866861 32 H 2.092486 2.143153 6.809867 10.745456 1.076927 33 H 3.226183 2.143895 6.093647 12.474140 3.137061 34 H 3.386220 5.292483 2.029901 8.173749 4.614611 35 H 5.083474 5.901761 3.315724 10.920561 6.032931 36 H 7.280728 8.952002 3.338923 7.695925 8.526017 37 H 7.417314 9.360937 4.060846 5.622468 8.649475 38 H 8.652863 10.755634 5.819697 3.476951 9.817755 39 H 7.105036 9.360014 4.870886 3.484915 8.220572 40 H 5.547877 7.728942 2.501251 5.639042 6.797998 41 H 3.997204 4.827247 4.948763 10.816053 4.534243 42 H 6.587789 5.791743 8.259888 14.972123 6.464739 43 H 6.157791 5.301270 7.411715 14.657545 6.202018 44 H 3.273982 3.914143 3.771794 10.651450 4.104318 45 H 2.579395 4.189950 2.672796 8.938194 3.785604 46 H 5.611703 7.032353 2.938128 9.551455 6.684049 47 H 6.658598 7.847841 3.447496 10.483005 7.723562 48 H 5.917153 6.798903 4.142340 11.246204 6.789025 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417026 1.547131 0.000000 14 C 4.702709 2.531728 1.561680 0.000000 15 C 5.857276 3.896300 2.547963 1.528993 0.000000 16 C 5.373635 2.892311 2.506855 1.498937 2.477773 17 C 7.071951 4.645351 4.779257 3.903467 4.685966 18 C 6.696430 4.258340 4.247306 3.658530 4.333350 19 C 10.704216 8.841595 8.905049 8.891500 9.204100 20 C 7.523753 5.235908 5.261352 4.916233 5.447553 21 C 8.466685 6.264491 6.496414 6.126553 6.741825 22 C 9.421359 7.344398 7.562095 7.319316 7.844915 23 C 9.536780 7.549533 7.604727 7.516077 7.880265 24 C 8.707852 6.719719 6.581221 6.570254 6.810139 25 C 7.670249 5.523531 5.328711 5.212407 5.508010 26 C 3.259598 2.525760 1.516947 2.515473 3.006571 27 C 3.943421 3.625348 2.523350 3.559701 3.579292 28 C 4.531433 4.763601 3.792511 4.700382 4.584062 29 C 4.582513 5.101999 4.331937 5.070114 5.086040 30 C 3.997525 4.386577 3.831889 4.401463 4.703008 31 C 3.290451 3.087005 2.547868 3.127863 3.706353 32 H 3.117407 4.442469 5.132792 6.640832 7.573794 33 H 1.077581 2.830804 3.658678 4.710737 5.873554 34 H 4.603835 2.599565 1.920296 2.527242 3.068582 35 H 4.668597 2.762351 2.159362 1.090498 2.156212 36 H 7.948930 5.591295 5.831120 4.937207 5.689524 37 H 8.607086 6.406949 6.778237 6.291642 7.028668 38 H 10.224491 8.199136 8.518521 8.249811 8.826505 39 H 9.038594 7.190273 6.928510 7.044340 7.142395 40 H 7.165337 5.052483 4.618454 4.582894 4.722905 41 H 4.418949 3.873268 2.715411 3.788723 3.673364 42 H 5.406031 6.148920 5.411201 6.114229 6.043614 43 H 4.481830 5.046262 4.675635 5.087272 5.452003 44 H 2.665269 1.087374 2.178345 2.673551 4.141055 45 H 3.283885 1.087797 2.157249 2.833815 4.199330 46 H 6.142459 4.161616 2.760311 2.154088 1.087939 47 H 6.760149 4.691457 3.500070 2.167306 1.088796 48 H 5.807273 4.235995 2.801837 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022226 2.496051 3.710363 1.397613 22 C 5.960955 4.396480 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835456 6.193565 5.732099 10.294073 6.750917 27 C 4.835447 7.200597 6.552171 10.588690 7.394056 28 C 6.077622 8.476377 7.895287 11.935722 8.770105 29 C 6.520180 8.906958 8.515511 12.945045 9.535679 30 C 5.821420 8.120843 7.908250 12.713382 9.053189 31 C 4.491695 6.768301 6.556201 11.450770 7.717599 32 H 7.019735 8.422501 7.637401 9.956680 7.914720 33 H 5.498914 7.237839 7.041696 11.446327 8.022487 34 H 2.529534 4.276051 3.264172 7.120488 3.851955 35 H 2.116087 4.252484 4.323018 9.779630 5.689175 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814707 2.731863 2.718729 4.574226 2.152968 38 H 6.848463 5.060189 4.636395 2.663075 3.397058 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756429 4.016534 2.671388 4.586374 2.141196 41 H 4.860433 7.124759 6.299127 9.863631 6.960391 42 H 7.577932 9.966662 9.588026 13.970047 10.605074 43 H 6.461997 8.660904 8.591088 13.577646 9.806497 44 H 3.060627 4.679204 4.609138 9.551256 5.750782 45 H 2.612803 3.914411 3.434872 7.857966 4.297218 46 H 2.746481 4.795078 4.156566 8.493045 5.033107 47 H 2.700458 4.527320 4.398591 9.380608 5.563018 48 H 3.426834 5.714402 5.382098 10.168037 6.486036 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006725 9.053890 9.029212 7.937252 6.724678 27 C 8.714708 9.636477 9.416522 8.208710 7.112194 28 C 10.091522 11.018856 10.782768 9.556889 8.479003 29 C 10.813088 11.837587 11.731423 10.566271 9.411059 30 C 10.258626 11.376337 11.430802 10.364239 9.128757 31 C 8.899553 10.035876 10.144035 9.126337 7.864604 32 H 8.766229 9.322829 9.097438 8.272056 7.647386 33 H 8.957878 10.007927 10.220165 9.410030 8.288993 34 H 5.171751 6.047491 5.879175 4.757081 3.587590 35 H 6.790267 8.055137 8.380813 7.520630 6.149029 36 H 2.920024 4.238645 5.259847 5.269689 4.275326 37 H 1.081307 2.128752 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139818 1.079924 41 H 8.304950 9.114524 8.760842 7.496308 6.497335 42 H 11.888740 12.904886 12.773580 11.589026 10.452528 43 H 10.959299 12.127315 12.268053 11.252472 9.987158 44 H 6.678128 7.855379 8.218770 7.485566 6.241754 45 H 5.251068 6.310033 6.565177 5.828723 4.665881 46 H 6.391719 7.365654 7.231970 6.067435 4.845329 47 H 6.770584 7.910650 8.043908 7.063566 5.760972 48 H 7.795479 8.883897 8.868156 7.746162 6.474201 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382614 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219408 5.217196 5.837708 6.421923 6.417065 33 H 3.299357 4.156642 4.572555 4.310211 3.475513 34 H 3.183460 3.589355 4.971579 5.853324 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237592 8.269575 9.538237 9.933416 9.099136 37 H 8.289517 9.135578 10.493413 11.097899 10.419963 38 H 10.022318 10.652047 12.034736 12.820203 12.310169 39 H 8.176276 8.266904 9.568588 10.673184 10.610412 40 H 5.921087 6.188387 7.535804 8.523232 8.337634 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399035 3.862465 3.373383 2.160341 1.079989 44 H 2.875973 4.168968 5.145553 5.204550 4.236066 45 H 3.446106 4.434944 5.672226 6.126194 5.453388 46 H 3.356472 3.618664 4.725449 5.487663 5.321946 47 H 3.999978 4.622963 5.535494 5.919131 5.450320 48 H 2.664988 3.048440 3.806709 4.220465 3.951928 31 32 33 34 35 31 C 0.000000 32 H 5.842020 0.000000 33 H 2.878351 4.148060 0.000000 34 H 4.418748 5.252804 5.157674 0.000000 35 H 2.790453 7.032585 4.431227 3.528527 0.000000 36 H 7.750792 9.266438 8.091081 5.310277 5.194023 37 H 9.043801 9.166923 9.002324 5.702578 6.803440 38 H 10.955899 10.101550 10.795752 7.067908 8.924627 39 H 9.443316 8.329629 9.800465 5.026499 8.055898 40 H 7.130426 7.186593 7.784711 2.795148 5.600135 41 H 3.357011 5.088608 4.841911 3.145997 4.416491 42 H 3.376704 7.120422 5.082408 6.901675 5.937982 43 H 2.127786 7.110588 3.742446 6.533516 4.513869 44 H 2.948571 5.147011 2.581318 3.520625 2.464786 45 H 4.132129 4.646103 3.732566 2.361632 3.245273 46 H 4.347495 7.416410 6.336810 2.607534 3.053048 47 H 4.501470 8.586353 6.694007 3.903186 2.518050 48 H 3.199101 7.636119 5.733037 3.698621 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.297288 0.000000 38 H 4.700326 2.456138 0.000000 39 H 6.281170 4.940366 4.283843 0.000000 40 H 4.740901 4.280255 4.940612 2.472531 0.000000 41 H 8.198213 8.838717 10.154489 7.450095 5.522653 42 H 10.988253 12.176660 13.892005 11.657932 9.545066 43 H 9.585855 11.034343 13.026402 11.553225 9.242443 44 H 5.546386 6.652844 8.645541 8.045757 5.849755 45 H 4.818006 5.401906 7.141785 6.379129 4.346074 46 H 5.810452 6.836020 8.392508 6.285660 3.953972 47 H 5.427296 6.972943 8.846549 7.466435 5.083512 48 H 6.717009 8.086101 9.876466 7.999795 5.623603 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625730 6.213775 4.689120 0.000000 45 H 4.473071 7.183197 6.118074 1.769819 0.000000 46 H 3.387619 6.440843 6.183987 4.647812 4.310888 47 H 4.739938 6.824276 6.074693 4.784561 4.893272 48 H 3.332816 5.111109 4.706328 4.428244 4.766205 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395147 0.0704343 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113551446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715525753 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000012 -0.000016 0.000016 Rot= 1.000000 0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 -0.000001698 -0.000001412 2 9 -0.000000003 -0.000000435 -0.000000571 3 9 0.000002390 0.000001749 0.000001132 4 8 0.000000428 0.000000258 0.000001275 5 7 -0.000001281 0.000001217 0.000000994 6 7 -0.000000831 0.000000501 0.000001615 7 7 -0.000002128 0.000001253 0.000001604 8 7 0.000000125 -0.000000503 -0.000000905 9 7 -0.000001118 0.000000464 0.000000903 10 6 -0.000001528 0.000000922 0.000001788 11 6 -0.000000761 0.000000347 0.000000457 12 6 -0.000000483 -0.000000260 0.000000162 13 6 0.000000122 -0.000000132 -0.000000350 14 6 0.000000626 -0.000000372 -0.000000862 15 6 0.000001601 -0.000000257 -0.000001062 16 6 0.000000230 -0.000000696 -0.000000974 17 6 -0.000000948 -0.000001449 -0.000001377 18 6 -0.000000772 -0.000000854 -0.000000686 19 6 -0.000001422 0.000000281 0.000000577 20 6 -0.000000608 -0.000000708 -0.000000441 21 6 -0.000001181 -0.000000960 -0.000000421 22 6 -0.000001571 -0.000000587 -0.000000286 23 6 -0.000000696 -0.000000068 0.000000334 24 6 -0.000000259 0.000000240 0.000000542 25 6 -0.000000288 0.000000023 0.000000028 26 6 0.000000937 0.000000082 0.000000162 27 6 0.000001386 0.000000993 0.000000549 28 6 0.000001630 0.000001298 0.000000518 29 6 0.000001954 0.000000673 0.000000347 30 6 0.000001147 0.000000236 -0.000000221 31 6 0.000000590 -0.000000051 -0.000000336 32 1 -0.000001286 0.000001766 0.000002473 33 1 -0.000001121 0.000000169 0.000000596 34 1 0.000000418 0.000000606 -0.000000431 35 1 0.000000671 -0.000001061 -0.000001087 36 1 -0.000001061 -0.000001910 -0.000001840 37 1 -0.000001662 -0.000001360 -0.000000930 38 1 -0.000001964 -0.000000886 -0.000000311 39 1 0.000000177 0.000000701 0.000000711 40 1 0.000000426 0.000000245 0.000000038 41 1 0.000001563 0.000001169 0.000000768 42 1 0.000002018 0.000000985 0.000000467 43 1 0.000000881 -0.000000002 -0.000000410 44 1 -0.000000978 -0.000000391 -0.000000229 45 1 -0.000000983 -0.000000295 0.000000179 46 1 0.000001848 -0.000000127 -0.000000628 47 1 0.000001840 -0.000000848 -0.000001529 48 1 0.000002056 -0.000000269 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002473 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000744 RMS 0.000000111 Search for a local minimum. Step number 48 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -1.41D-11 DEPred=-8.04D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00166 0.00252 0.00279 0.00562 0.00692 Eigenvalues --- 0.00727 0.00856 0.00997 0.01456 0.01623 Eigenvalues --- 0.01787 0.01833 0.01876 0.02030 0.02094 Eigenvalues --- 0.02138 0.02158 0.02166 0.02182 0.02187 Eigenvalues --- 0.02207 0.02212 0.02232 0.02265 0.02275 Eigenvalues --- 0.02308 0.02349 0.02370 0.02403 0.02501 Eigenvalues --- 0.02564 0.03571 0.03752 0.04372 0.04681 Eigenvalues --- 0.04734 0.04868 0.05337 0.05446 0.05600 Eigenvalues --- 0.05657 0.05727 0.05916 0.07039 0.07247 Eigenvalues --- 0.07854 0.08622 0.08843 0.09374 0.12870 Eigenvalues --- 0.14393 0.14979 0.15111 0.15756 0.15952 Eigenvalues --- 0.15980 0.15990 0.16015 0.16020 0.16043 Eigenvalues --- 0.16064 0.16110 0.16142 0.16772 0.17403 Eigenvalues --- 0.18016 0.19309 0.19884 0.21639 0.22031 Eigenvalues --- 0.22393 0.22952 0.23139 0.23190 0.23808 Eigenvalues --- 0.23935 0.24437 0.24530 0.24884 0.25017 Eigenvalues --- 0.25181 0.25506 0.25814 0.26436 0.27066 Eigenvalues --- 0.28238 0.28751 0.29471 0.29977 0.30491 Eigenvalues --- 0.32977 0.34173 0.36005 0.37573 0.37835 Eigenvalues --- 0.38714 0.39436 0.40494 0.42385 0.43365 Eigenvalues --- 0.43701 0.44057 0.45630 0.45985 0.46213 Eigenvalues --- 0.46716 0.46883 0.47064 0.47447 0.47637 Eigenvalues --- 0.48468 0.48586 0.49081 0.49644 0.50267 Eigenvalues --- 0.50518 0.51178 0.51581 0.52818 0.53935 Eigenvalues --- 0.54444 0.54867 0.57098 0.58489 0.59620 Eigenvalues --- 0.61617 0.61905 0.62807 0.63895 0.64225 Eigenvalues --- 0.64948 0.66417 0.67805 0.68410 0.72438 Eigenvalues --- 0.78913 0.87606 1.37980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.24023952D-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= 1.66036929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.284622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064243 6.675674 2 9 0 -1.752085 11.004202 3.035856 3 9 0 2.296314 9.258791 -0.100033 4 8 0 1.182297 8.323103 4.443765 5 7 0 1.088874 11.261546 5.002158 6 7 0 2.345386 11.047022 5.440339 7 7 0 2.230181 12.965969 4.247760 8 7 0 -0.469176 7.321270 6.504811 9 7 0 3.560775 4.031875 12.060185 10 6 0 2.985824 12.095757 4.963095 11 6 0 1.043369 12.403343 4.290512 12 6 0 0.041209 10.303142 5.229385 13 6 0 0.060701 9.131443 4.219258 14 6 0 -1.251242 8.299385 4.378403 15 6 0 -1.236368 7.070978 3.468120 16 6 0 -1.416649 7.872524 5.805722 17 6 0 -2.172769 7.350915 8.051039 18 6 0 -0.872588 7.022494 7.785896 19 6 0 2.813050 4.542583 11.337331 20 6 0 0.073905 6.393683 8.712180 21 6 0 -0.174362 6.353317 10.086973 22 6 0 0.717540 5.746435 10.949452 23 6 0 1.888254 5.170117 10.448216 24 6 0 2.150200 5.213596 9.076947 25 6 0 1.249506 5.820108 8.221399 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207092 9.217000 1.972980 28 6 0 1.289287 9.684021 0.674068 29 6 0 0.369478 10.570378 0.144973 30 6 0 -0.666694 11.007049 0.957913 31 6 0 -0.744666 10.537906 2.253330 32 1 0 4.037243 12.242216 5.144317 33 1 0 0.133760 12.770101 3.844103 34 1 0 1.064419 7.914939 5.314798 35 1 0 -2.087819 8.945208 4.109637 36 1 0 -2.732582 7.191839 8.956065 37 1 0 -1.064062 6.817165 10.490090 38 1 0 0.522155 5.721143 12.011690 39 1 0 3.056758 4.769698 8.691772 40 1 0 1.444451 5.849703 7.159629 41 1 0 1.945714 8.532842 2.358651 42 1 0 0.472462 10.911541 -0.874149 43 1 0 -1.409205 11.707140 0.604466 44 1 0 -0.910991 10.826164 5.183066 45 1 0 0.174139 9.901052 6.231360 46 1 0 -0.369857 6.454997 3.699070 47 1 0 -2.138625 6.477998 3.608781 48 1 0 -1.178043 7.372886 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818802 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664166 4.216764 4.771021 0.000000 5 N 5.382792 3.464624 5.612601 2.992488 0.000000 6 N 6.163570 4.751068 5.822018 3.125007 1.347904 7 N 7.502786 4.601705 5.714092 4.763684 2.185579 8 N 2.552343 5.219530 7.417943 2.824702 4.495693 9 N 9.330554 12.580872 13.296255 9.059892 10.401643 10 C 7.340836 5.230060 5.844575 4.213708 2.072644 11 C 6.332963 3.368430 5.543912 4.085480 1.346184 12 C 3.972982 2.918726 5.880379 2.416575 1.437975 13 C 3.996035 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749576 3.990372 5.477050 2.893034 5.031987 16 C 1.734581 4.194292 7.112367 2.968581 4.290552 17 C 1.713660 6.218966 9.489608 5.021358 5.935235 18 C 2.539399 6.260223 8.788107 4.133276 5.437471 19 C 8.174917 11.467671 12.382364 8.029505 9.394236 20 C 3.976433 7.537359 9.529062 4.813580 6.204072 21 C 4.692614 8.592915 10.877550 6.129141 7.179263 22 C 6.063022 9.816729 11.701294 7.012787 8.119399 23 C 6.751544 10.110969 11.320305 6.818586 8.209997 24 C 6.280715 9.233295 10.030050 5.663236 7.369398 25 C 4.968435 7.923019 9.064578 4.532110 6.324442 26 C 5.196109 2.367273 3.612935 2.342014 2.887894 27 C 6.352440 3.616700 2.342122 2.627631 3.656510 28 C 7.499001 4.070732 1.339461 4.009259 4.610978 29 C 7.723535 3.611985 2.343712 4.918387 4.958578 30 C 6.809032 2.344339 3.599315 4.772158 4.416187 31 C 5.508465 1.358186 4.052408 3.662861 3.382541 32 H 8.245925 6.284474 6.279718 4.899075 3.110434 33 H 6.276700 2.707042 5.706325 4.608125 2.128161 34 H 4.198879 4.761283 5.713483 0.969119 3.361268 35 H 2.833449 2.346312 6.086072 3.345492 4.031551 36 H 2.447653 7.109456 10.562906 6.080040 6.841010 37 H 4.415205 8.577311 11.375603 6.623596 7.382753 38 H 6.760813 10.660604 12.741916 8.029911 8.952696 39 H 7.103610 9.694503 9.900811 5.846867 7.722040 40 H 4.904706 7.334317 8.065373 3.682709 5.836879 41 H 6.510433 4.498883 2.587479 2.230358 3.894629 42 H 8.747240 4.499481 2.580169 5.956852 5.918906 43 H 7.236551 2.554084 4.496844 5.736533 5.077268 44 H 3.719162 2.312931 6.376095 3.345704 2.054689 45 H 3.612810 3.890826 6.708402 2.588784 2.049054 46 H 4.228097 4.800590 5.422445 2.540388 5.189301 47 H 3.536855 4.578665 6.415355 3.889747 5.936378 48 H 4.640887 3.726990 4.690213 3.248679 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789163 6.651573 0.000000 9 N 9.721719 11.942466 7.610704 0.000000 10 C 1.318245 1.356455 6.091768 10.757577 0.000000 11 C 2.203851 1.314115 5.746162 11.695582 2.078488 12 C 2.430450 3.584108 3.283103 9.918466 3.457620 13 C 3.221842 4.405797 2.963317 9.986803 4.230461 14 C 4.648973 5.823605 2.467782 10.018829 5.719007 15 C 5.703292 6.883003 3.142089 10.299142 6.731290 16 C 4.935975 6.455215 1.300119 8.868125 6.158530 17 C 6.394582 8.085773 2.300854 7.743566 7.658982 18 C 5.661609 7.580928 1.375931 6.846025 6.970907 19 C 8.792096 11.025207 6.468954 1.158634 9.884897 20 C 6.125204 8.232588 2.455164 5.380106 7.419472 21 C 7.069031 9.143598 3.722329 4.820156 8.319646 22 C 7.816421 9.966064 4.862431 3.501061 9.016401 23 C 7.734714 9.966838 5.073005 2.586768 8.902567 24 C 6.876909 9.133824 4.233120 3.505124 8.061402 25 C 6.021285 8.234978 2.855526 4.824523 7.281148 26 C 3.702395 4.172076 4.422301 11.350018 4.319113 27 C 4.082557 4.502900 5.190487 11.583482 4.515741 28 C 5.068575 4.942442 6.532407 12.913174 5.204849 29 C 5.672064 5.102346 7.190798 13.960970 5.690901 30 C 5.400589 4.801286 6.662736 13.776247 5.528802 31 C 4.468182 4.327003 5.338327 12.531547 4.866856 32 H 2.092486 2.143154 6.809879 10.745508 1.076927 33 H 3.226183 2.143895 6.093656 12.474174 3.137061 34 H 3.386233 5.292492 2.029899 8.173753 4.614621 35 H 5.083473 5.901756 3.315725 10.920562 6.032927 36 H 7.280695 8.951968 3.338923 7.695926 8.525984 37 H 7.417277 9.360903 4.060845 5.622469 8.649438 38 H 8.652850 10.755625 5.819696 3.476952 9.817742 39 H 7.105115 9.360092 4.870886 3.484914 8.220657 40 H 5.547951 7.729010 2.501252 5.639041 6.798072 41 H 3.997204 4.827242 4.948762 10.816048 4.534239 42 H 6.587788 5.791735 8.259889 14.972123 6.464733 43 H 6.157790 5.301262 7.411719 14.657555 6.202012 44 H 3.273982 3.914144 3.771802 10.651471 4.104318 45 H 2.579394 4.189951 2.672808 8.938218 3.785604 46 H 5.611707 7.032355 2.938107 9.551421 6.684050 47 H 6.658598 7.847835 3.447486 10.482982 7.723559 48 H 5.917149 6.798896 4.142327 11.246176 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506852 1.498937 2.477774 17 C 7.071925 4.645328 4.779248 3.903468 4.685974 18 C 6.696427 4.258336 4.247305 3.658529 4.333345 19 C 10.704251 8.841615 8.905056 8.891497 9.204079 20 C 7.523764 5.235915 5.261354 4.916232 5.447542 21 C 8.466678 6.264483 6.496407 6.126550 6.741818 22 C 9.421363 7.344398 7.562091 7.319313 7.844903 23 C 9.536808 7.549551 7.604733 7.516075 7.880246 24 C 8.707899 6.719752 6.581236 6.570252 6.810114 25 C 7.670290 5.523561 5.328726 5.212406 5.507986 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943417 3.625349 2.523350 3.559702 3.579295 28 C 4.531429 4.763603 3.792511 4.700383 4.584065 29 C 4.582509 5.102001 4.331937 5.070115 5.086044 30 C 3.997520 4.386579 3.831889 4.401464 4.703012 31 C 3.290446 3.087008 2.547868 3.127864 3.706356 32 H 3.117407 4.442469 5.132789 6.640829 7.573791 33 H 1.077581 2.830804 3.658676 4.710733 5.873552 34 H 4.603843 2.599571 1.920296 2.527236 3.068569 35 H 4.668592 2.762351 2.159361 1.090497 2.156212 36 H 7.948897 5.591268 5.831109 4.937208 5.689535 37 H 8.607056 6.406924 6.778223 6.291640 7.028668 38 H 10.224483 8.199127 8.518514 8.249808 8.826497 39 H 9.038659 7.190317 6.928532 7.044338 7.142364 40 H 7.165395 5.052529 4.618480 4.582894 4.722874 41 H 4.418947 3.873269 2.715411 3.788724 3.673366 42 H 5.406027 6.148922 5.411201 6.114230 6.043618 43 H 4.481825 5.046265 4.675635 5.087273 5.452007 44 H 2.665271 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687405 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712920 1.397101 26 C 3.835455 6.193558 5.732097 10.294077 6.750918 27 C 4.835446 7.200592 6.552168 10.588690 7.394054 28 C 6.077622 8.476373 7.895285 11.935720 8.770103 29 C 6.520180 8.906954 8.515510 12.945047 9.535679 30 C 5.821420 8.120837 7.908250 12.713389 9.053191 31 C 4.491694 6.768295 6.556201 11.450779 7.717602 32 H 7.019730 8.422476 7.637399 9.956727 7.914735 33 H 5.498907 7.237814 7.041693 11.446358 8.022497 34 H 2.529527 4.276041 3.264166 7.120492 3.851953 35 H 2.116087 4.252485 4.323019 9.779631 5.689176 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814707 2.731866 2.718729 4.574225 2.152968 38 H 6.848462 5.060191 4.636395 2.663074 3.397058 39 H 6.161832 5.866956 4.619032 2.666451 3.396344 40 H 3.756429 4.016532 2.671388 4.586374 2.141196 41 H 4.860433 7.124755 6.299124 9.863627 6.960388 42 H 7.577931 9.966658 9.588025 13.970047 10.605073 43 H 6.461997 8.660899 8.591089 13.577655 9.806501 44 H 3.060618 4.679178 4.609133 9.551275 5.750787 45 H 2.612796 3.914384 3.434867 7.857988 4.297225 46 H 2.746477 4.795079 4.156553 8.493013 5.033085 47 H 2.700463 4.527340 4.398592 9.380587 5.563010 48 H 3.426835 5.714411 5.382093 10.168011 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006718 9.053886 9.029215 7.937264 6.724689 27 C 8.714698 9.636469 9.416521 8.208718 7.112202 28 C 10.091512 11.018847 10.782766 9.556895 8.479010 29 C 10.813081 11.837582 11.731424 10.566279 9.411067 30 C 10.258622 11.376336 11.430808 10.364251 9.128768 31 C 8.899550 10.035875 10.144042 9.126351 7.864616 32 H 8.766218 9.322831 9.097476 8.272122 7.647442 33 H 8.957872 10.007930 10.220191 9.410072 8.289029 34 H 5.171740 6.047484 5.879178 4.757094 3.587604 35 H 6.790269 8.055139 8.380814 7.520632 6.149030 36 H 2.920027 4.238647 5.259847 5.269688 4.275324 37 H 1.081307 2.128752 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304939 9.114513 8.760838 7.496314 6.497342 42 H 11.888733 12.904880 12.773580 11.589033 10.452534 43 H 10.959297 12.127316 12.268061 11.252485 9.987170 44 H 6.678120 7.855379 8.218786 7.485594 6.241779 45 H 5.251059 6.310033 6.565196 5.828758 4.665915 46 H 6.391702 7.365632 7.231939 6.067399 4.845295 47 H 6.770587 7.910646 8.043891 7.063538 5.760946 48 H 7.795471 8.883883 8.868133 7.746133 6.474175 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219403 5.217189 5.837700 6.421915 6.417058 33 H 3.299355 4.156641 4.572554 4.310210 3.475510 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936447 4.873790 4.939438 4.025438 36 H 7.237584 8.269570 9.538232 9.933411 9.099129 37 H 8.289503 9.135562 10.493397 11.097886 10.419953 38 H 10.022310 10.652035 12.034723 12.820193 12.310164 39 H 8.176294 8.266917 9.568599 10.673197 10.610429 40 H 5.921107 6.188405 7.535819 8.523247 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168973 5.145558 5.204556 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356481 3.618676 4.725462 5.487676 5.321957 47 H 3.999977 4.622964 5.535495 5.919131 5.450319 48 H 2.664987 3.048437 3.806708 4.220468 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842015 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252815 5.157680 0.000000 35 H 2.790453 7.032582 4.431222 3.528523 0.000000 36 H 7.750783 9.266405 8.091049 5.310266 5.194024 37 H 9.043790 9.166884 9.002297 5.702560 6.803442 38 H 10.955895 10.101536 10.795746 7.067896 8.924628 39 H 9.443336 8.329724 9.800523 5.026521 8.055899 40 H 7.130445 7.186673 7.784762 2.795179 5.600136 41 H 3.357011 5.088603 4.841911 3.145996 4.416491 42 H 3.376704 7.120413 5.082407 6.901673 5.937982 43 H 2.127786 7.110581 3.742443 6.533516 4.513869 44 H 2.948577 5.147011 2.581320 3.520629 2.464786 45 H 4.132132 4.646104 3.732569 2.361636 3.245274 46 H 4.347504 7.416412 6.336813 2.607519 3.053049 47 H 4.501468 8.586351 6.694002 3.903177 2.518047 48 H 3.199105 7.636110 5.733035 3.698604 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281168 4.940366 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838699 10.154474 7.450107 5.522671 42 H 10.988248 12.176647 13.891995 11.657944 9.545080 43 H 9.585848 11.034335 13.026399 11.553244 9.242461 44 H 5.546353 6.652819 8.645534 8.045796 5.849792 45 H 4.817975 5.401877 7.141776 6.379177 4.346124 46 H 5.810456 6.836010 8.392489 6.285618 3.953930 47 H 5.427320 6.972957 8.846551 7.466398 5.083474 48 H 6.717021 8.086100 9.876455 7.999760 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689127 0.000000 45 H 4.473070 7.183198 6.118078 1.769820 0.000000 46 H 3.387630 6.440855 6.183997 4.647813 4.310883 47 H 4.739940 6.824275 6.074692 4.784558 4.893270 48 H 3.332809 5.111112 4.706335 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116957244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718931391 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000012 0.000012 -0.000012 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000317 -0.000001652 -0.000001659 2 9 0.000000156 -0.000000610 -0.000000690 3 9 0.000002441 0.000001700 0.000001045 4 8 0.000000600 0.000000578 0.000000311 5 7 -0.000000966 0.000000310 0.000000851 6 7 -0.000001255 0.000001002 0.000001324 7 7 -0.000001246 0.000001007 0.000001651 8 7 0.000000101 -0.000000602 -0.000000601 9 7 -0.000001253 0.000000492 0.000000906 10 6 -0.000001311 0.000001368 0.000001795 11 6 -0.000001188 0.000000438 0.000000969 12 6 -0.000000688 -0.000000061 0.000000009 13 6 0.000000338 0.000000063 -0.000000057 14 6 0.000000636 -0.000000640 -0.000000830 15 6 0.000001621 -0.000000386 -0.000000951 16 6 -0.000000036 -0.000000768 -0.000001010 17 6 -0.000000845 -0.000001523 -0.000001443 18 6 -0.000000468 -0.000000842 -0.000000780 19 6 -0.000001029 0.000000197 0.000000652 20 6 -0.000000665 -0.000000604 -0.000000376 21 6 -0.000001342 -0.000000912 -0.000000568 22 6 -0.000001447 -0.000000659 -0.000000200 23 6 -0.000000960 -0.000000047 0.000000316 24 6 -0.000000220 0.000000263 0.000000400 25 6 -0.000000102 0.000000003 -0.000000009 26 6 0.000000705 0.000000406 0.000000076 27 6 0.000001425 0.000000909 0.000000534 28 6 0.000001868 0.000001140 0.000000646 29 6 0.000001625 0.000000867 0.000000338 30 6 0.000001108 0.000000194 -0.000000080 31 6 0.000000642 0.000000016 -0.000000233 32 1 -0.000001558 0.000001719 0.000002375 33 1 -0.000001177 0.000000172 0.000000522 34 1 0.000000356 0.000000295 0.000000392 35 1 0.000000447 -0.000000868 -0.000001124 36 1 -0.000001109 -0.000001918 -0.000001721 37 1 -0.000001722 -0.000001401 -0.000000958 38 1 -0.000001970 -0.000000906 -0.000000341 39 1 0.000000108 0.000000753 0.000000775 40 1 0.000000377 0.000000256 0.000000113 41 1 0.000001544 0.000001169 0.000000802 42 1 0.000002048 0.000001013 0.000000406 43 1 0.000000964 -0.000000069 -0.000000376 44 1 -0.000000943 -0.000000538 -0.000000259 45 1 -0.000000984 -0.000000199 0.000000181 46 1 0.000001815 -0.000000070 -0.000000667 47 1 0.000001848 -0.000000834 -0.000001525 48 1 0.000002027 -0.000000222 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000033 Search for a local minimum. Step number 49 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= 1.82D-12 DEPred=-2.28D-11 R=-7.96D-02 Trust test=-7.96D-02 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00053 0.00172 0.00240 0.00423 0.00639 Eigenvalues --- 0.00739 0.00834 0.01012 0.01436 0.01622 Eigenvalues --- 0.01791 0.01813 0.01948 0.01985 0.02102 Eigenvalues --- 0.02133 0.02158 0.02163 0.02182 0.02186 Eigenvalues --- 0.02204 0.02215 0.02230 0.02263 0.02271 Eigenvalues --- 0.02298 0.02308 0.02351 0.02409 0.02502 Eigenvalues --- 0.02528 0.03368 0.03514 0.04064 0.04709 Eigenvalues --- 0.04777 0.04844 0.05292 0.05433 0.05518 Eigenvalues --- 0.05585 0.05728 0.05741 0.06794 0.06968 Eigenvalues --- 0.07874 0.08756 0.08851 0.09432 0.12682 Eigenvalues --- 0.13735 0.14905 0.15519 0.15614 0.15810 Eigenvalues --- 0.15984 0.15994 0.16012 0.16022 0.16048 Eigenvalues --- 0.16074 0.16113 0.16140 0.16966 0.17449 Eigenvalues --- 0.18695 0.19009 0.19817 0.21093 0.22050 Eigenvalues --- 0.22352 0.22904 0.23158 0.23439 0.23770 Eigenvalues --- 0.23924 0.24265 0.24436 0.24889 0.25001 Eigenvalues --- 0.25182 0.25497 0.25883 0.25974 0.26906 Eigenvalues --- 0.28371 0.28730 0.29319 0.30178 0.30281 Eigenvalues --- 0.32864 0.33228 0.35883 0.36928 0.37776 Eigenvalues --- 0.38596 0.39593 0.40536 0.42296 0.42843 Eigenvalues --- 0.43329 0.44408 0.45406 0.45999 0.46129 Eigenvalues --- 0.46354 0.46402 0.47248 0.47290 0.47652 Eigenvalues --- 0.48153 0.48519 0.49326 0.49731 0.50278 Eigenvalues --- 0.50721 0.51317 0.51632 0.52690 0.53711 Eigenvalues --- 0.54467 0.56130 0.56905 0.59015 0.60168 Eigenvalues --- 0.61875 0.62433 0.62923 0.63880 0.64581 Eigenvalues --- 0.65710 0.66858 0.67671 0.70534 0.71616 Eigenvalues --- 0.79014 0.84593 1.37904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.06704878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.26641195D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 -0.00000 -0.00000 1.90327 A25 1.93791 -0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 0.00000 0.00000 2.15598 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10171 A63 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07834 A65 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 -0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D4 -3.10944 0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 0.00000 0.00000 0.00001 0.00001 1.14842 D6 -0.95341 -0.00000 0.00000 0.00001 0.00001 -0.95340 D7 -3.03071 -0.00000 0.00000 0.00001 0.00001 -3.03070 D8 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07641 -0.00000 0.00000 -0.00001 -0.00001 3.07641 D10 -0.00874 0.00000 0.00000 -0.00000 -0.00000 -0.00874 D11 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 0.00000 0.00000 0.00000 0.00000 -3.07211 D13 0.07871 0.00000 0.00000 0.00001 0.00001 0.07872 D14 -1.41112 -0.00000 0.00000 0.00001 0.00001 -1.41111 D15 2.73448 -0.00000 0.00000 0.00001 0.00001 2.73449 D16 0.68390 -0.00000 0.00000 0.00001 0.00001 0.68391 D17 1.64417 -0.00000 0.00000 0.00000 0.00000 1.64418 D18 -0.49341 -0.00000 0.00000 0.00000 0.00000 -0.49340 D19 -2.54399 -0.00000 0.00000 0.00000 0.00000 -2.54399 D20 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D21 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13087 D22 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D23 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D28 0.01033 0.00000 0.00000 0.00000 0.00000 0.01033 D29 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.20655 -0.00000 0.00000 0.00001 0.00001 1.20657 D31 -2.96044 -0.00000 0.00000 0.00001 0.00001 -2.96043 D32 -0.85144 -0.00000 0.00000 0.00001 0.00001 -0.85143 D33 -2.96093 0.00000 0.00000 0.00001 0.00001 -2.96092 D34 -0.84474 0.00000 0.00000 0.00001 0.00001 -0.84473 D35 1.26426 -0.00000 0.00000 0.00001 0.00001 1.26427 D36 -0.87818 0.00000 0.00000 0.00001 0.00001 -0.87817 D37 1.23801 0.00000 0.00000 0.00001 0.00001 1.23802 D38 -2.93618 -0.00000 0.00000 0.00001 0.00001 -2.93617 D39 -0.96035 -0.00000 0.00000 -0.00000 -0.00000 -0.96036 D40 1.16495 -0.00000 0.00000 -0.00000 -0.00000 1.16494 D41 -3.05618 0.00000 0.00000 -0.00000 -0.00000 -3.05618 D42 -3.07239 0.00000 0.00000 -0.00000 -0.00000 -3.07239 D43 -0.94709 -0.00000 0.00000 -0.00000 -0.00000 -0.94709 D44 1.11497 0.00000 0.00000 -0.00000 -0.00000 1.11497 D45 1.08631 0.00000 0.00000 -0.00000 -0.00000 1.08631 D46 -3.07157 -0.00000 0.00000 -0.00000 -0.00000 -3.07157 D47 -1.00951 0.00000 0.00000 -0.00000 -0.00000 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-0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11708 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.440157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904994 8.064264 6.675684 2 9 0 -1.752071 11.004214 3.035860 3 9 0 2.296308 9.258773 -0.100037 4 8 0 1.182299 8.323099 4.443767 5 7 0 1.088876 11.261553 5.002150 6 7 0 2.345396 11.047026 5.440306 7 7 0 2.230168 12.965981 4.247740 8 7 0 -0.469175 7.321268 6.504815 9 7 0 3.560770 4.031864 12.060191 10 6 0 2.985825 12.095764 4.963055 11 6 0 1.043358 12.403353 4.290508 12 6 0 0.041219 10.303144 5.229386 13 6 0 0.060705 9.131443 4.219259 14 6 0 -1.251239 8.299391 4.378408 15 6 0 -1.236376 7.070984 3.468126 16 6 0 -1.416643 7.872531 5.805729 17 6 0 -2.172766 7.350926 8.051045 18 6 0 -0.872588 7.022494 7.785901 19 6 0 2.813046 4.542574 11.337338 20 6 0 0.073903 6.393678 8.712184 21 6 0 -0.174387 6.353269 10.086972 22 6 0 0.717514 5.746386 10.949451 23 6 0 1.888251 5.170111 10.448222 24 6 0 2.150220 5.213632 9.076959 25 6 0 1.249526 5.820144 8.221410 26 6 0 0.169083 9.642180 2.794994 27 6 0 1.207090 9.216990 1.972978 28 6 0 1.289285 9.684010 0.674065 29 6 0 0.369480 10.570371 0.144971 30 6 0 -0.666687 11.007049 0.957914 31 6 0 -0.744659 10.537908 2.253331 32 1 0 4.037247 12.242223 5.144260 33 1 0 0.133741 12.770113 3.844118 34 1 0 1.064417 7.914931 5.314796 35 1 0 -2.087815 8.945217 4.109647 36 1 0 -2.732579 7.191857 8.956072 37 1 0 -1.064106 6.817082 10.490086 38 1 0 0.522108 5.721060 12.011685 39 1 0 3.056796 4.769767 8.691787 40 1 0 1.444491 5.849772 7.159645 41 1 0 1.945709 8.532827 2.358646 42 1 0 0.472464 10.911532 -0.874151 43 1 0 -1.409195 11.707145 0.604468 44 1 0 -0.910985 10.826162 5.183079 45 1 0 0.174162 9.901051 6.231359 46 1 0 -0.369872 6.454994 3.699079 47 1 0 -2.138639 6.478013 3.608785 48 1 0 -1.178044 7.372889 2.423920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818802 0.000000 3 F 8.625010 5.410156 0.000000 4 O 4.664162 4.216764 4.771023 0.000000 5 N 5.382785 3.464606 5.612605 2.992496 0.000000 6 N 6.163572 4.751044 5.821998 3.125006 1.347904 7 N 7.502775 4.601675 5.714099 4.763697 2.185579 8 N 2.552343 5.219536 7.417944 2.824704 4.495706 9 N 9.330556 12.580878 13.296263 9.059898 10.401664 10 C 7.340834 5.230031 5.844558 4.213712 2.072644 11 C 6.332948 3.368405 5.543929 4.085494 1.346184 12 C 3.972975 2.918722 5.880382 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491470 14 C 2.840363 3.060937 5.793270 2.434531 3.826173 15 C 3.749576 3.990375 5.477049 2.893036 5.031988 16 C 1.734581 4.194296 7.112366 2.968577 4.290552 17 C 1.713659 6.218969 9.489607 5.021358 5.935240 18 C 2.539398 6.260229 8.788109 4.133278 5.437484 19 C 8.174919 11.467677 12.382371 8.029510 9.394256 20 C 3.976433 7.537365 9.529066 4.813584 6.204090 21 C 4.692612 8.592936 10.877566 6.129159 7.179311 22 C 6.063020 9.816747 11.701310 7.012803 8.119444 23 C 6.751546 10.110975 11.320311 6.818591 8.210017 24 C 6.280718 9.233287 10.030043 5.663226 7.369388 25 C 4.968439 7.923010 9.064569 4.532096 6.324427 26 C 5.196106 2.367273 3.612935 2.342014 2.887893 27 C 6.352437 3.616700 2.342122 2.627632 3.656514 28 C 7.498998 4.070732 1.339461 4.009261 4.610978 29 C 7.723533 3.611985 2.343712 4.918389 4.958573 30 C 6.809030 2.344339 3.599315 4.772159 4.416177 31 C 5.508463 1.358186 4.052408 3.662861 3.382531 32 H 8.245927 6.284443 6.279689 4.899077 3.110434 33 H 6.276678 2.707022 5.706362 4.608143 2.128162 34 H 4.198874 4.761283 5.713483 0.969118 3.361283 35 H 2.833444 2.346318 6.086073 3.345491 4.031543 36 H 2.447650 7.109456 10.562905 6.080039 6.841012 37 H 4.415201 8.577346 11.375630 6.623625 7.382825 38 H 6.760809 10.660630 12.741939 8.029934 8.952758 39 H 7.103614 9.694485 9.900792 5.846844 7.722009 40 H 4.904714 7.334295 8.065349 3.682674 5.836834 41 H 6.510429 4.498883 2.587478 2.230361 3.894640 42 H 8.747237 4.499481 2.580169 5.956853 5.918901 43 H 7.236550 2.554083 4.496844 5.736533 5.077254 44 H 3.719142 2.312937 6.376108 3.345705 2.054688 45 H 3.612813 3.890829 6.708398 2.588775 2.049054 46 H 4.228093 4.800597 5.422452 2.540396 5.189312 47 H 3.536858 4.578664 6.415352 3.889751 5.936377 48 H 4.640889 3.726995 4.690207 3.248676 5.187283 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789182 6.651588 0.000000 9 N 9.721755 11.942501 7.610706 0.000000 10 C 1.318245 1.356455 6.091786 10.757620 0.000000 11 C 2.203851 1.314115 5.746172 11.695604 2.078487 12 C 2.430449 3.584108 3.283109 9.918472 3.457619 13 C 3.221836 4.405798 2.963321 9.986810 4.230456 14 C 4.648968 5.823601 2.467783 10.018833 5.719001 15 C 5.703288 6.883002 3.142089 10.299148 6.731286 16 C 4.935980 6.455215 1.300119 8.868127 6.158533 17 C 6.394599 8.085777 2.300854 7.743569 7.658997 18 C 5.661633 7.580944 1.375932 6.846027 6.970931 19 C 8.792132 11.025240 6.468956 1.158634 9.884938 20 C 6.125236 8.232612 2.455165 5.380108 7.419504 21 C 7.069099 9.143657 3.722334 4.820157 8.319718 22 C 7.816487 9.966123 4.862435 3.501062 9.016473 23 C 7.734749 9.966869 5.073006 2.586768 8.902606 24 C 6.876905 9.133820 4.233117 3.505125 8.061401 25 C 6.021276 8.234968 2.855522 4.824525 7.281141 26 C 3.702378 4.172073 4.422304 11.350025 4.319097 27 C 4.082540 4.502906 5.190488 11.583489 4.515729 28 C 5.068553 4.942443 6.532409 12.913182 5.204829 29 C 5.672038 5.102334 7.190802 13.960977 5.690872 30 C 5.400563 4.801264 6.662740 13.776254 5.528771 31 C 4.468159 4.326985 5.338332 12.531554 4.866830 32 H 2.092486 2.143154 6.809900 10.745563 1.076928 33 H 3.226184 2.143894 6.093663 12.474188 3.137061 34 H 3.386249 5.292512 2.029898 8.173760 4.614639 35 H 5.083464 5.901744 3.315726 10.920563 6.032916 36 H 7.280712 8.951969 3.338923 7.695931 8.525998 37 H 7.417373 9.360988 4.060854 5.622468 8.649538 38 H 8.652937 10.755705 5.819701 3.476953 9.817837 39 H 7.105082 9.360063 4.870880 3.484916 8.220627 40 H 5.547901 7.728966 2.501244 5.639041 6.798025 41 H 3.997195 4.827260 4.948763 10.816056 4.534237 42 H 6.587761 5.791723 8.259892 14.972130 6.464702 43 H 6.157762 5.301232 7.411723 14.657560 6.201976 44 H 3.273982 3.914144 3.771798 10.651466 4.104318 45 H 2.579395 4.189952 2.672815 8.938219 3.785605 46 H 5.611712 7.032368 2.938103 9.551424 6.684058 47 H 6.658597 7.847831 3.447489 10.482995 7.723555 48 H 5.917135 6.798890 4.142326 11.246179 6.789003 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417027 1.547132 0.000000 14 C 4.702702 2.531725 1.561678 0.000000 15 C 5.857274 3.896298 2.547963 1.528993 0.000000 16 C 5.373625 2.892302 2.506852 1.498937 2.477773 17 C 7.071924 4.645328 4.779248 3.903467 4.685972 18 C 6.696436 4.258341 4.247309 3.658531 4.333344 19 C 10.704272 8.841621 8.905063 8.891501 9.204085 20 C 7.523779 5.235921 5.261360 4.916234 5.447542 21 C 8.466723 6.264514 6.496428 6.126557 6.741814 22 C 9.421407 7.344424 7.562109 7.319319 7.844901 23 C 9.536827 7.549557 7.604739 7.516078 7.880251 24 C 8.707889 6.719735 6.581228 6.570252 6.810124 25 C 7.670276 5.523540 5.328715 5.212404 5.507996 26 C 3.259600 2.525764 1.516947 2.515471 3.006571 27 C 3.943433 3.625352 2.523350 3.559700 3.579292 28 C 4.531442 4.763606 3.792511 4.700382 4.584064 29 C 4.582511 5.102003 4.331937 5.070116 5.086044 30 C 3.997512 4.386580 3.831889 4.401465 4.703012 31 C 3.290437 3.087008 2.547868 3.127865 3.706357 32 H 3.117407 4.442468 5.132783 6.640824 7.573786 33 H 1.077581 2.830806 3.658686 4.710731 5.873556 34 H 4.603861 2.599575 1.920297 2.527230 3.068564 35 H 4.668582 2.762347 2.159359 1.090497 2.156211 36 H 7.948891 5.591265 5.831109 4.937206 5.689533 37 H 8.607125 6.406976 6.778255 6.291651 7.028661 38 H 10.224544 8.199166 8.518539 8.249816 8.826492 39 H 9.038629 7.190284 6.928512 7.044334 7.142378 40 H 7.165352 5.052484 4.618452 4.582889 4.722893 41 H 4.418970 3.873274 2.715412 3.788722 3.673363 42 H 5.406030 6.148924 5.411200 6.114230 6.043617 43 H 4.481809 5.046264 4.675634 5.087274 5.452008 44 H 2.665271 1.087374 2.178348 2.673544 4.141051 45 H 3.283887 1.087797 2.157247 2.833816 4.199328 46 H 6.142474 4.161621 2.760320 2.154089 1.087939 47 H 6.760140 4.691454 3.500069 2.167306 1.088796 48 H 5.807266 4.235992 2.801830 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718652 6.598855 5.687408 0.000000 20 C 3.585557 2.530010 1.466033 4.221484 0.000000 21 C 4.709607 3.022224 2.496052 3.710362 1.397613 22 C 5.960956 4.396479 3.763632 2.447627 2.416317 23 C 6.306992 5.195602 4.259285 1.428137 2.793350 24 C 5.522065 4.930389 3.751823 2.449280 2.415919 25 C 4.142012 3.752919 2.477636 3.712922 1.397100 26 C 3.835454 6.193558 5.732101 10.294083 6.750923 27 C 4.835444 7.200591 6.552171 10.588696 7.394058 28 C 6.077621 8.476373 7.895287 11.935727 8.770108 29 C 6.520181 8.906955 8.515513 12.945054 9.535684 30 C 5.821421 8.120838 7.908254 12.713395 9.053197 31 C 4.491696 6.768296 6.556206 11.450785 7.717608 32 H 7.019734 8.422496 7.637428 9.956780 7.914774 33 H 5.498902 7.237803 7.041695 11.446371 8.022504 34 H 2.529520 4.276039 3.264167 7.120499 3.851957 35 H 2.116086 4.252481 4.323018 9.779633 5.689176 36 H 3.481331 1.075996 2.203986 6.591137 2.927954 37 H 4.814713 2.731857 2.718730 4.574224 2.152968 38 H 6.848465 5.060186 4.636395 2.663075 3.397059 39 H 6.161829 5.866963 4.619033 2.666453 3.396345 40 H 3.756426 4.016542 2.671391 4.586374 2.141197 41 H 4.860431 7.124755 6.299126 9.863635 6.960392 42 H 7.577931 9.966658 9.588028 13.970054 10.605078 43 H 6.461999 8.660900 8.591093 13.577661 9.806506 44 H 3.060607 4.679164 4.609126 9.551271 5.750782 45 H 2.612799 3.914392 3.434877 7.857990 4.297233 46 H 2.746473 4.795073 4.156548 8.493016 5.033082 47 H 2.700466 4.527341 4.398595 9.380599 5.563015 48 H 3.426835 5.714410 5.382092 10.168014 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778974 2.417169 1.396741 0.000000 25 C 2.406672 2.780411 2.406077 1.382415 0.000000 26 C 8.006737 9.053903 9.029221 7.937255 6.724678 27 C 8.714715 9.636485 9.416526 8.208709 7.112191 28 C 10.091530 11.018864 10.782772 9.556888 8.479000 29 C 10.813099 11.837599 11.731430 10.566271 9.411057 30 C 10.258641 11.376353 11.430814 10.364243 9.128758 31 C 8.899570 10.035893 10.144048 9.126343 7.864607 32 H 8.766301 9.322917 9.097525 8.272127 7.647440 33 H 8.957904 10.007961 10.220202 9.410059 8.289012 34 H 5.171758 6.047501 5.879184 4.757085 3.587590 35 H 6.790273 8.055142 8.380815 7.520629 6.149026 36 H 2.920019 4.238643 5.259852 5.269698 4.275335 37 H 1.081306 2.128749 3.380929 3.860036 3.390231 38 H 2.142268 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147286 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139818 1.079924 41 H 8.304956 9.114530 8.760844 7.496306 6.497332 42 H 11.888750 12.904897 12.773586 11.589026 10.452525 43 H 10.959316 12.127333 12.268066 11.252477 9.987160 44 H 6.678136 7.855391 8.218781 7.485570 6.241752 45 H 5.251095 6.310061 6.565199 5.828734 4.665888 46 H 6.391693 7.365625 7.231941 6.067407 4.845303 47 H 6.770580 7.910643 8.043901 7.063561 5.760969 48 H 7.795467 8.883881 8.868135 7.746138 6.474180 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382765 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219384 5.217169 5.837670 6.421876 6.417020 33 H 3.299375 4.156673 4.572587 4.310235 3.475523 34 H 3.183459 3.589353 4.971578 5.853323 5.616078 35 H 2.703267 3.936446 4.873791 4.939441 4.025441 36 H 7.237582 8.269568 9.538231 9.933409 9.099128 37 H 8.289534 9.135591 10.493426 11.097917 10.419985 38 H 10.022334 10.652059 12.034747 12.820218 12.310189 39 H 8.176274 8.266897 9.568581 10.673178 10.610410 40 H 5.921081 6.188378 7.535795 8.523224 8.337628 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079632 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875988 4.168984 5.145571 5.204570 4.236086 45 H 3.446105 4.434939 5.672223 6.126194 5.453392 46 H 3.356486 3.618682 4.725469 5.487683 5.321963 47 H 3.999973 4.622959 5.535490 5.919126 5.450314 48 H 2.664982 3.048429 3.806702 4.220466 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.841985 0.000000 33 H 2.878355 4.148060 0.000000 34 H 4.418748 5.252833 5.157697 0.000000 35 H 2.790455 7.032571 4.431212 3.528518 0.000000 36 H 7.750782 9.266426 8.091032 5.310264 5.194018 37 H 9.043823 9.166996 9.002350 5.702588 6.803451 38 H 10.955920 10.101648 10.795791 7.067920 8.924634 39 H 9.443317 8.329695 9.800494 5.026500 8.055893 40 H 7.130422 7.186626 7.784723 2.795140 5.600130 41 H 3.357011 5.088594 4.841947 3.145996 4.416490 42 H 3.376703 7.120372 5.082433 6.901673 5.937984 43 H 2.127785 7.110538 3.742444 6.533516 4.513872 44 H 2.948589 5.147012 2.581320 3.520628 2.464779 45 H 4.132133 4.646105 3.732568 2.361634 3.245277 46 H 4.347510 7.416419 6.336829 2.607517 3.053049 47 H 4.501464 8.586347 6.693998 3.903174 2.518043 48 H 3.199104 7.636093 5.733042 3.698595 2.478220 36 37 38 39 40 36 H 0.000000 37 H 2.297272 0.000000 38 H 4.700320 2.456135 0.000000 39 H 6.281181 4.940366 4.283845 0.000000 40 H 4.740914 4.280256 4.940612 2.472529 0.000000 41 H 8.198208 8.838727 10.154498 7.450087 5.522643 42 H 10.988246 12.176677 13.892020 11.657925 9.545058 43 H 9.585846 11.034367 13.026424 11.553225 9.242439 44 H 5.546337 6.652856 8.645558 8.045758 5.849747 45 H 4.817981 5.401938 7.141818 6.379135 4.346069 46 H 5.810449 6.835996 8.392479 6.285633 3.953950 47 H 5.427321 6.972940 8.846540 7.466429 5.083514 48 H 6.717020 8.086096 9.876451 7.999767 5.623581 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625744 6.213796 4.689139 0.000000 45 H 4.473066 7.183197 6.118079 1.769820 0.000000 46 H 3.387635 6.440862 6.184004 4.647813 4.310885 47 H 4.739937 6.824270 6.074687 4.784551 4.893274 48 H 3.332799 5.111109 4.706337 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395158 0.0704339 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115959828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717933898 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000034 -0.000004 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000403 -0.000001712 -0.000002177 2 9 0.000000049 -0.000000835 -0.000000691 3 9 0.000002198 0.000001750 0.000001163 4 8 0.000000634 0.000000893 -0.000000849 5 7 -0.000000783 -0.000000032 0.000000441 6 7 -0.000001181 0.000001310 0.000001297 7 7 -0.000001073 0.000000488 0.000001515 8 7 0.000000097 -0.000000469 -0.000000349 9 7 -0.000001335 0.000000560 0.000000858 10 6 -0.000000935 0.000001708 0.000002018 11 6 -0.000001631 0.000000659 0.000001292 12 6 -0.000000892 0.000000035 -0.000000155 13 6 0.000000808 0.000000282 0.000000495 14 6 0.000000781 -0.000001231 -0.000000666 15 6 0.000001902 -0.000000711 -0.000000763 16 6 -0.000000780 -0.000000546 -0.000001096 17 6 -0.000000524 -0.000001408 -0.000001405 18 6 -0.000000122 -0.000001115 -0.000000788 19 6 -0.000001117 0.000000280 0.000000444 20 6 -0.000000593 -0.000000528 -0.000000525 21 6 -0.000001411 -0.000000911 -0.000000637 22 6 -0.000000870 -0.000000891 -0.000000219 23 6 -0.000001119 -0.000000051 0.000000172 24 6 -0.000000535 0.000000361 0.000000441 25 6 0.000000357 -0.000000252 0.000000301 26 6 0.000000817 0.000000789 -0.000000027 27 6 0.000001405 0.000000934 0.000000130 28 6 0.000002313 0.000000839 0.000000906 29 6 0.000001277 0.000000828 0.000000416 30 6 0.000001205 0.000000162 -0.000000069 31 6 0.000000778 0.000000067 0.000000044 32 1 -0.000001744 0.000001678 0.000002334 33 1 -0.000001065 0.000000092 0.000000563 34 1 0.000000224 0.000000078 0.000001160 35 1 0.000000042 -0.000000571 -0.000001304 36 1 -0.000001232 -0.000001980 -0.000001413 37 1 -0.000001885 -0.000001272 -0.000000913 38 1 -0.000001963 -0.000000865 -0.000000296 39 1 -0.000000024 0.000000772 0.000000886 40 1 0.000000188 0.000000232 0.000000127 41 1 0.000001527 0.000001229 0.000000879 42 1 0.000002115 0.000001128 0.000000264 43 1 0.000000962 -0.000000044 -0.000000446 44 1 -0.000000828 -0.000000709 -0.000000355 45 1 -0.000001058 -0.000000159 0.000000239 46 1 0.000001753 0.000000091 -0.000000680 47 1 0.000001712 -0.000000865 -0.000001493 48 1 0.000001959 -0.000000086 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002334 RMS 0.000001027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000931 RMS 0.000000155 Search for a local minimum. Step number 50 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -1.82D-11 DEPred=-5.44D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00168 0.00223 0.00251 0.00658 0.00671 Eigenvalues --- 0.00701 0.00800 0.01026 0.01373 0.01623 Eigenvalues --- 0.01795 0.01867 0.01892 0.02039 0.02092 Eigenvalues --- 0.02133 0.02159 0.02167 0.02178 0.02187 Eigenvalues --- 0.02207 0.02217 0.02242 0.02265 0.02282 Eigenvalues --- 0.02310 0.02345 0.02379 0.02402 0.02502 Eigenvalues --- 0.02538 0.03474 0.03722 0.04295 0.04701 Eigenvalues --- 0.04756 0.04879 0.05290 0.05400 0.05594 Eigenvalues --- 0.05629 0.05710 0.05739 0.06866 0.07214 Eigenvalues --- 0.07798 0.08648 0.08786 0.09357 0.12806 Eigenvalues --- 0.14417 0.14717 0.15259 0.15459 0.15884 Eigenvalues --- 0.15979 0.15994 0.16007 0.16020 0.16039 Eigenvalues --- 0.16059 0.16123 0.16136 0.16909 0.17393 Eigenvalues --- 0.18852 0.19010 0.19841 0.21659 0.21988 Eigenvalues --- 0.22383 0.22876 0.23090 0.23266 0.23746 Eigenvalues --- 0.23831 0.24269 0.24356 0.24800 0.24983 Eigenvalues --- 0.25173 0.25411 0.25912 0.26245 0.26750 Eigenvalues --- 0.27975 0.28691 0.29272 0.30273 0.30709 Eigenvalues --- 0.32299 0.32801 0.35461 0.36386 0.36760 Eigenvalues --- 0.38119 0.39040 0.39862 0.40965 0.42059 Eigenvalues --- 0.43392 0.43829 0.45380 0.45624 0.46008 Eigenvalues --- 0.46152 0.46639 0.47112 0.47322 0.47632 Eigenvalues --- 0.48297 0.48591 0.48760 0.49564 0.49679 Eigenvalues --- 0.50263 0.51094 0.51529 0.51862 0.52663 Eigenvalues --- 0.54380 0.54895 0.55790 0.58431 0.59604 Eigenvalues --- 0.61760 0.61962 0.62811 0.63685 0.64271 Eigenvalues --- 0.65065 0.66467 0.67464 0.67889 0.71794 Eigenvalues --- 0.78928 0.85123 1.37905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.50635486D-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= 1.68419094D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92366 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95114 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61239 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90327 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91928 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 -0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07834 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 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-3.13917 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11708 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.442329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905007 8.064237 6.675672 2 9 0 -1.752083 11.004206 3.035859 3 9 0 2.296307 9.258787 -0.100036 4 8 0 1.182295 8.323101 4.443763 5 7 0 1.088879 11.261543 5.002159 6 7 0 2.345389 11.047015 5.440342 7 7 0 2.230192 12.965961 4.247761 8 7 0 -0.469178 7.321272 6.504811 9 7 0 3.560780 4.031888 12.060187 10 6 0 2.985832 12.095748 4.963098 11 6 0 1.043378 12.403339 4.290512 12 6 0 0.041211 10.303142 5.229385 13 6 0 0.060701 9.131442 4.219258 14 6 0 -1.251244 8.299386 4.378403 15 6 0 -1.236373 7.070980 3.468119 16 6 0 -1.416651 7.872524 5.805722 17 6 0 -2.172773 7.350909 8.051036 18 6 0 -0.872590 7.022492 7.785895 19 6 0 2.813054 4.542593 11.337333 20 6 0 0.073904 6.393683 8.712179 21 6 0 -0.174369 6.353306 10.086971 22 6 0 0.717534 5.746426 10.949451 23 6 0 1.888256 5.170124 10.448217 24 6 0 2.150208 5.213614 9.076950 25 6 0 1.249513 5.820123 8.221401 26 6 0 0.169078 9.642184 2.794994 27 6 0 1.207088 9.216998 1.972978 28 6 0 1.289283 9.684020 0.674067 29 6 0 0.369474 10.570378 0.144973 30 6 0 -0.666695 11.007051 0.957915 31 6 0 -0.744667 10.537908 2.253331 32 1 0 4.037251 12.242204 5.144322 33 1 0 0.133771 12.770099 3.844102 34 1 0 1.064419 7.914939 5.314797 35 1 0 -2.087821 8.945210 4.109638 36 1 0 -2.732586 7.191830 8.956062 37 1 0 -1.064076 6.817141 10.490087 38 1 0 0.522143 5.721126 12.011687 39 1 0 3.056773 4.769728 8.691776 40 1 0 1.444462 5.849727 7.159632 41 1 0 1.945710 8.532838 2.358648 42 1 0 0.472458 10.911542 -0.874149 43 1 0 -1.409206 11.707144 0.604469 44 1 0 -0.910988 10.826165 5.183066 45 1 0 0.174140 9.901050 6.231360 46 1 0 -0.369862 6.454998 3.699068 47 1 0 -2.138630 6.478002 3.608780 48 1 0 -1.178048 7.372889 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818806 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664168 4.216764 4.771021 0.000000 5 N 5.382799 3.464625 5.612603 2.992486 0.000000 6 N 6.163575 4.751069 5.822024 3.125007 1.347904 7 N 7.502794 4.601707 5.714092 4.763681 2.185579 8 N 2.552343 5.219528 7.417943 2.824702 4.495691 9 N 9.330555 12.580868 13.296255 9.059890 10.401633 10 C 7.340842 5.230063 5.844580 4.213706 2.072644 11 C 6.332972 3.368432 5.543911 4.085478 1.346184 12 C 3.972989 2.918724 5.880379 2.416575 1.437975 13 C 3.996038 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793270 2.434532 3.826175 15 C 3.749573 3.990372 5.477048 2.893034 5.031987 16 C 1.734580 4.194292 7.112367 2.968581 4.290553 17 C 1.713660 6.218968 9.489608 5.021360 5.935241 18 C 2.539399 6.260223 8.788107 4.133277 5.437471 19 C 8.174918 11.467667 12.382363 8.029503 9.394226 20 C 3.976433 7.537358 9.529063 4.813581 6.204069 21 C 4.692614 8.592918 10.877554 6.129145 7.179268 22 C 6.063022 9.816730 11.701298 7.012790 8.119402 23 C 6.751545 10.110966 11.320305 6.818585 8.209990 24 C 6.280715 9.233288 10.030047 5.663230 7.369381 25 C 4.968436 7.923013 9.064574 4.532104 6.324426 26 C 5.196111 2.367273 3.612935 2.342014 2.887894 27 C 6.352441 3.616700 2.342122 2.627631 3.656511 28 C 7.499002 4.070732 1.339461 4.009259 4.610979 29 C 7.723536 3.611985 2.343712 4.918388 4.958580 30 C 6.809034 2.344339 3.599315 4.772158 4.416189 31 C 5.508468 1.358186 4.052408 3.662861 3.382542 32 H 8.245931 6.284476 6.279725 4.899073 3.110434 33 H 6.276710 2.707043 5.706321 4.608122 2.128161 34 H 4.198882 4.761283 5.713484 0.969118 3.361264 35 H 2.833449 2.346313 6.086072 3.345493 4.031552 36 H 2.447652 7.109459 10.562907 6.080042 6.841017 37 H 4.415205 8.577318 11.375610 6.623604 7.382768 38 H 6.760813 10.660607 12.741921 8.029916 8.952703 39 H 7.103611 9.694494 9.900804 5.846857 7.722017 40 H 4.904707 7.334307 8.065365 3.682696 5.836855 41 H 6.510433 4.498882 2.587479 2.230358 3.894630 42 H 8.747240 4.499481 2.580169 5.956852 5.918908 43 H 7.236553 2.554084 4.496844 5.736533 5.077270 44 H 3.719171 2.312929 6.376095 3.345704 2.054689 45 H 3.612816 3.890825 6.708403 2.588784 2.049054 46 H 4.228094 4.800591 5.422443 2.540388 5.189301 47 H 3.536849 4.578666 6.415353 3.889747 5.936378 48 H 4.640884 3.726991 4.690211 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789159 6.651570 0.000000 9 N 9.721704 11.942451 7.610704 0.000000 10 C 1.318245 1.356455 6.091764 10.757559 0.000000 11 C 2.203851 1.314115 5.746159 11.695570 2.078488 12 C 2.430450 3.584108 3.283101 9.918460 3.457620 13 C 3.221842 4.405796 2.963316 9.986801 4.230461 14 C 4.648973 5.823606 2.467782 10.018829 5.719007 15 C 5.703292 6.883002 3.142091 10.299146 6.731290 16 C 4.935975 6.455216 1.300119 8.868125 6.158530 17 C 6.394585 8.085779 2.300854 7.743567 7.658986 18 C 5.661607 7.580928 1.375931 6.846025 6.970906 19 C 8.792083 11.025193 6.468955 1.158634 9.884881 20 C 6.125199 8.232584 2.455165 5.380106 7.419466 21 C 7.069035 9.143604 3.722330 4.820156 8.319651 22 C 7.816421 9.966066 4.862432 3.501061 9.016401 23 C 7.734703 9.966828 5.073005 2.586768 8.902554 24 C 6.876887 9.133803 4.233120 3.505125 8.061378 25 C 6.021265 8.234959 2.855526 4.824523 7.281127 26 C 3.702397 4.172076 4.422300 11.350016 4.319115 27 C 4.082561 4.502899 5.190487 11.583481 4.515744 28 C 5.068580 4.942443 6.532407 12.913173 5.204854 29 C 5.672068 5.102349 7.190798 13.960968 5.690906 30 C 5.400593 4.801289 6.662735 13.776244 5.528807 31 C 4.468185 4.327005 5.338326 12.531544 4.866859 32 H 2.092486 2.143154 6.809875 10.745488 1.076927 33 H 3.226183 2.143895 6.093655 12.474165 3.137062 34 H 3.386229 5.292487 2.029899 8.173751 4.614616 35 H 5.083474 5.901758 3.315725 10.920562 6.032929 36 H 7.280699 8.951975 3.338923 7.695927 8.525989 37 H 7.417291 9.360920 4.060847 5.622469 8.649454 38 H 8.652855 10.755632 5.819697 3.476951 9.817749 39 H 7.105085 9.360061 4.870885 3.484914 8.220623 40 H 5.547921 7.728982 2.501251 5.639041 6.798041 41 H 3.997208 4.827241 4.948762 10.816048 4.534241 42 H 6.587793 5.791738 8.259889 14.972122 6.464738 43 H 6.157794 5.301265 7.411718 14.657551 6.202017 44 H 3.273982 3.914145 3.771801 10.651465 4.104319 45 H 2.579393 4.189951 2.672805 8.938211 3.785604 46 H 5.611706 7.032353 2.938110 9.551426 6.684049 47 H 6.658598 7.847835 3.447488 10.482988 7.723559 48 H 5.917150 6.798896 4.142329 11.246180 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373629 2.892305 2.506853 1.498937 2.477773 17 C 7.071932 4.645333 4.779250 3.903468 4.685972 18 C 6.696428 4.258337 4.247305 3.658530 4.333345 19 C 10.704241 8.841610 8.905054 8.891497 9.204082 20 C 7.523761 5.235913 5.261354 4.916232 5.447543 21 C 8.466685 6.264489 6.496411 6.126552 6.741818 22 C 9.421366 7.344401 7.562094 7.319314 7.844905 23 C 9.536800 7.549547 7.604731 7.516075 7.880249 24 C 8.707882 6.719741 6.581230 6.570252 6.810119 25 C 7.670275 5.523550 5.328720 5.212405 5.507991 26 C 3.259594 2.525762 1.516947 2.515473 3.006572 27 C 3.943416 3.625350 2.523350 3.559701 3.579293 28 C 4.531428 4.763603 3.792511 4.700382 4.584064 29 C 4.582508 5.102001 4.331937 5.070115 5.086043 30 C 3.997521 4.386579 3.831889 4.401464 4.703011 31 C 3.290446 3.087007 2.547868 3.127864 3.706356 32 H 3.117407 4.442469 5.132790 6.640829 7.573791 33 H 1.077581 2.830805 3.658675 4.710734 5.873552 34 H 4.603839 2.599569 1.920296 2.527237 3.068571 35 H 4.668594 2.762352 2.159362 1.090497 2.156212 36 H 7.948905 5.591273 5.831112 4.937208 5.689533 37 H 8.607073 6.406937 6.778230 6.291642 7.028667 38 H 10.224491 8.199134 8.518518 8.249810 8.826497 39 H 9.038634 7.190301 6.928522 7.044337 7.142370 40 H 7.165372 5.052511 4.618469 4.582892 4.722881 41 H 4.418945 3.873270 2.715411 3.788723 3.673364 42 H 5.406027 6.148922 5.411201 6.114230 6.043617 43 H 4.481826 5.046264 4.675635 5.087273 5.452007 44 H 2.665272 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142460 4.161617 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496052 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142015 3.752915 2.477635 3.712920 1.397101 26 C 3.835455 6.193560 5.732098 10.294075 6.750918 27 C 4.835446 7.200593 6.552169 10.588689 7.394054 28 C 6.077621 8.476374 7.895285 11.935719 8.770103 29 C 6.520180 8.906955 8.515510 12.945046 9.535679 30 C 5.821420 8.120839 7.908250 12.713387 9.053191 31 C 4.491694 6.768296 6.556201 11.450776 7.717602 32 H 7.019729 8.422479 7.637397 9.956709 7.914728 33 H 5.498909 7.237822 7.041696 11.446350 8.022496 34 H 2.529529 4.276043 3.264167 7.120490 3.851953 35 H 2.116087 4.252485 4.323019 9.779631 5.689176 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731864 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397059 39 H 6.161832 5.866958 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586374 2.141196 41 H 4.860433 7.124756 6.299125 9.863627 6.960388 42 H 7.577931 9.966659 9.588025 13.970046 10.605073 43 H 6.461997 8.660900 8.591089 13.577653 9.806500 44 H 3.060620 4.679184 4.609135 9.551271 5.750787 45 H 2.612797 3.914389 3.434868 7.857983 4.297224 46 H 2.746477 4.795078 4.156554 8.493017 5.033088 47 H 2.700463 4.527336 4.398592 9.380592 5.563012 48 H 3.426835 5.714409 5.382094 10.168015 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006722 9.053888 9.029214 7.937258 6.724684 27 C 8.714702 9.636472 9.416520 8.208713 7.112197 28 C 10.091516 11.018850 10.782766 9.556891 8.479006 29 C 10.813085 11.837585 11.731423 10.566274 9.411062 30 C 10.258626 11.376338 11.430806 10.364246 9.128763 31 C 8.899553 10.035877 10.144040 9.126345 7.864611 32 H 8.766222 9.322830 9.097461 8.272096 7.647419 33 H 8.957879 10.007934 10.220185 9.410058 8.289016 34 H 5.171744 6.047487 5.879177 4.757088 3.587598 35 H 6.790270 8.055139 8.380814 7.520631 6.149029 36 H 2.920026 4.238646 5.259849 5.269690 4.275327 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304943 9.114516 8.760838 7.496309 6.497337 42 H 11.888736 12.904882 12.773579 11.589029 10.452530 43 H 10.959300 12.127318 12.268059 11.252480 9.987165 44 H 6.678126 7.855382 8.218782 7.485585 6.241771 45 H 5.251065 6.310036 6.565191 5.828746 4.665903 46 H 6.391703 7.365634 7.231944 6.067405 4.845301 47 H 6.770585 7.910646 8.043895 7.063546 5.760954 48 H 7.795471 8.883885 8.868136 7.746138 6.474179 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219406 5.217193 5.837706 6.421921 6.417064 33 H 3.299352 4.156638 4.572550 4.310207 3.475508 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936446 4.873789 4.939438 4.025438 36 H 7.237586 8.269571 9.538233 9.933412 9.099131 37 H 8.289510 9.135570 10.493405 11.097894 10.419960 38 H 10.022314 10.652040 12.034728 12.820198 12.310168 39 H 8.176285 8.266909 9.568592 10.673189 10.610421 40 H 5.921097 6.188395 7.535811 8.523239 8.337642 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204555 4.236072 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356480 3.618674 4.725460 5.487674 5.321956 47 H 3.999976 4.622962 5.535493 5.919130 5.450318 48 H 2.664986 3.048435 3.806706 4.220466 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842018 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252810 5.157677 0.000000 35 H 2.790453 7.032584 4.431224 3.528524 0.000000 36 H 7.750785 9.266409 8.091059 5.310268 5.194024 37 H 9.043797 9.166899 9.002314 5.702567 6.803444 38 H 10.955899 10.101542 10.795755 7.067901 8.924630 39 H 9.443327 8.329686 9.800501 5.026511 8.055897 40 H 7.130436 7.186639 7.784742 2.795166 5.600134 41 H 3.357011 5.088606 4.841908 3.145996 4.416490 42 H 3.376704 7.120421 5.082404 6.901674 5.937981 43 H 2.127786 7.110586 3.742442 6.533516 4.513869 44 H 2.948576 5.147012 2.581322 3.520628 2.464787 45 H 4.132131 4.646103 3.732569 2.361635 3.245274 46 H 4.347504 7.416411 6.336811 2.607522 3.053049 47 H 4.501468 8.586350 6.694002 3.903179 2.518047 48 H 3.199104 7.636111 5.733034 3.698606 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297292 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198209 8.838706 10.154479 7.450099 5.522661 42 H 10.988249 12.176654 13.892000 11.657936 9.545072 43 H 9.585850 11.034341 13.026403 11.553235 9.242452 44 H 5.546361 6.652832 8.645540 8.045782 5.849778 45 H 4.817981 5.401891 7.141783 6.379160 4.346105 46 H 5.810454 6.836009 8.392490 6.285626 3.953939 47 H 5.427316 6.972952 8.846549 7.466408 5.083486 48 H 6.717019 8.086099 9.876456 7.999766 5.623577 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213780 4.689126 0.000000 45 H 4.473071 7.183199 6.118077 1.769820 0.000000 46 H 3.387628 6.440854 6.183997 4.647813 4.310883 47 H 4.739938 6.824274 6.074692 4.784559 4.893270 48 H 3.332807 5.111110 4.706334 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116842836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718817002 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000030 0.000001 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000370 -0.000001677 -0.000001595 2 9 0.000000083 -0.000000572 -0.000000693 3 9 0.000002424 0.000001723 0.000001072 4 8 0.000000592 0.000000621 0.000000287 5 7 -0.000001010 0.000000540 0.000000700 6 7 -0.000001094 0.000000801 0.000001446 7 7 -0.000001605 0.000001027 0.000001571 8 7 0.000000042 -0.000000535 -0.000000623 9 7 -0.000001156 0.000000421 0.000000969 10 6 -0.000001355 0.000001289 0.000001827 11 6 -0.000001099 0.000000581 0.000000924 12 6 -0.000000749 -0.000000195 0.000000150 13 6 0.000000273 -0.000000004 -0.000000097 14 6 0.000000634 -0.000000509 -0.000000811 15 6 0.000001651 -0.000000368 -0.000001006 16 6 0.000000193 -0.000000817 -0.000000971 17 6 -0.000000779 -0.000001472 -0.000001401 18 6 -0.000000547 -0.000000904 -0.000000846 19 6 -0.000001176 0.000000274 0.000000580 20 6 -0.000000665 -0.000000626 -0.000000345 21 6 -0.000001301 -0.000000912 -0.000000588 22 6 -0.000001537 -0.000000622 -0.000000226 23 6 -0.000000906 -0.000000059 0.000000347 24 6 -0.000000225 0.000000258 0.000000384 25 6 -0.000000187 0.000000042 -0.000000024 26 6 0.000000815 0.000000312 0.000000091 27 6 0.000001387 0.000000934 0.000000555 28 6 0.000001817 0.000001162 0.000000607 29 6 0.000001708 0.000000819 0.000000335 30 6 0.000001084 0.000000241 -0.000000158 31 6 0.000000654 -0.000000006 -0.000000198 32 1 -0.000001493 0.000001718 0.000002390 33 1 -0.000001060 0.000000117 0.000000568 34 1 0.000000334 0.000000277 0.000000403 35 1 0.000000515 -0.000000918 -0.000001111 36 1 -0.000001093 -0.000001897 -0.000001758 37 1 -0.000001669 -0.000001410 -0.000000965 38 1 -0.000001962 -0.000000910 -0.000000351 39 1 0.000000129 0.000000743 0.000000766 40 1 0.000000387 0.000000253 0.000000133 41 1 0.000001550 0.000001172 0.000000803 42 1 0.000002035 0.000001009 0.000000430 43 1 0.000000971 -0.000000078 -0.000000374 44 1 -0.000000876 -0.000000510 -0.000000254 45 1 -0.000001001 -0.000000179 0.000000152 46 1 0.000001800 -0.000000061 -0.000000654 47 1 0.000001827 -0.000000857 -0.000001530 48 1 0.000002014 -0.000000240 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000028 Search for a local minimum. Step number 51 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 51 DE= -2.86D-11 DEPred=-3.44D-11 R= 8.32D-01 Trust test= 8.32D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00127 0.00181 0.00350 0.00585 0.00721 Eigenvalues --- 0.00784 0.00863 0.01082 0.01415 0.01647 Eigenvalues --- 0.01785 0.01837 0.01892 0.01960 0.02081 Eigenvalues --- 0.02136 0.02159 0.02165 0.02180 0.02189 Eigenvalues --- 0.02211 0.02216 0.02238 0.02264 0.02266 Eigenvalues --- 0.02302 0.02327 0.02359 0.02413 0.02498 Eigenvalues --- 0.02529 0.03181 0.03745 0.04105 0.04789 Eigenvalues --- 0.04810 0.04887 0.05397 0.05411 0.05591 Eigenvalues --- 0.05630 0.05730 0.05794 0.06923 0.06956 Eigenvalues --- 0.07969 0.08449 0.08808 0.09330 0.12616 Eigenvalues --- 0.14384 0.14845 0.14960 0.15491 0.15847 Eigenvalues --- 0.15980 0.15984 0.16009 0.16015 0.16034 Eigenvalues --- 0.16080 0.16095 0.16126 0.16811 0.17442 Eigenvalues --- 0.18752 0.19199 0.19814 0.21405 0.22020 Eigenvalues --- 0.22382 0.22776 0.23132 0.23484 0.23832 Eigenvalues --- 0.24000 0.24135 0.24552 0.24796 0.25005 Eigenvalues --- 0.25100 0.25505 0.25832 0.26072 0.27237 Eigenvalues --- 0.28572 0.28916 0.29692 0.30108 0.30677 Eigenvalues --- 0.32631 0.32830 0.36067 0.36957 0.37405 Eigenvalues --- 0.38008 0.38792 0.39747 0.41364 0.42318 Eigenvalues --- 0.43438 0.44098 0.45193 0.45687 0.46106 Eigenvalues --- 0.46281 0.46377 0.46873 0.47144 0.47657 Eigenvalues --- 0.48118 0.48557 0.49119 0.49579 0.49711 Eigenvalues --- 0.50340 0.51139 0.51495 0.52344 0.52938 Eigenvalues --- 0.54219 0.54503 0.55907 0.58586 0.59583 Eigenvalues --- 0.61854 0.62279 0.62892 0.63684 0.64494 Eigenvalues --- 0.65179 0.66429 0.67602 0.67868 0.71622 Eigenvalues --- 0.78897 0.85523 1.37946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.83893559D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26586734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.435488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064248 6.675676 2 9 0 -1.752083 11.004205 3.035857 3 9 0 2.296309 9.258785 -0.100035 4 8 0 1.182296 8.323101 4.443765 5 7 0 1.088877 11.261546 5.002156 6 7 0 2.345389 11.047020 5.440335 7 7 0 2.230185 12.965967 4.247756 8 7 0 -0.469177 7.321272 6.504812 9 7 0 3.560776 4.031876 12.060185 10 6 0 2.985829 12.095754 4.963090 11 6 0 1.043373 12.403342 4.290509 12 6 0 0.041212 10.303143 5.229384 13 6 0 0.060701 9.131443 4.219258 14 6 0 -1.251242 8.299387 4.378404 15 6 0 -1.236371 7.070979 3.468122 16 6 0 -1.416649 7.872526 5.805724 17 6 0 -2.172769 7.350918 8.051040 18 6 0 -0.872588 7.022495 7.785897 19 6 0 2.813051 4.542583 11.337332 20 6 0 0.073904 6.393683 8.712181 21 6 0 -0.174372 6.353298 10.086972 22 6 0 0.717530 5.746416 10.949451 23 6 0 1.888254 5.170118 10.448217 24 6 0 2.150209 5.213615 9.076950 25 6 0 1.249515 5.820127 8.221403 26 6 0 0.169079 9.642183 2.794994 27 6 0 1.207090 9.216997 1.972979 28 6 0 1.289284 9.684018 0.674067 29 6 0 0.369476 10.570376 0.144972 30 6 0 -0.666694 11.007049 0.957913 31 6 0 -0.744666 10.537907 2.253330 32 1 0 4.037248 12.242212 5.144310 33 1 0 0.133763 12.770101 3.844102 34 1 0 1.064419 7.914939 5.314798 35 1 0 -2.087820 8.945210 4.109639 36 1 0 -2.732582 7.191844 8.956067 37 1 0 -1.064081 6.817130 10.490088 38 1 0 0.522137 5.721109 12.011686 39 1 0 3.056776 4.769732 8.691776 40 1 0 1.444467 5.849736 7.159634 41 1 0 1.945711 8.532838 2.358649 42 1 0 0.472460 10.911538 -0.874150 43 1 0 -1.409205 11.707141 0.604466 44 1 0 -0.910988 10.826165 5.183066 45 1 0 0.174143 9.901053 6.231360 46 1 0 -0.369862 6.454996 3.699074 47 1 0 -2.138630 6.478002 3.608782 48 1 0 -1.178044 7.372886 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818803 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664166 4.216764 4.771022 0.000000 5 N 5.382793 3.464623 5.612602 2.992488 0.000000 6 N 6.163572 4.751066 5.822019 3.125008 1.347904 7 N 7.502786 4.601702 5.714093 4.763684 2.185579 8 N 2.552343 5.219530 7.417943 2.824703 4.495695 9 N 9.330555 12.580872 13.296256 9.059892 10.401644 10 C 7.340837 5.230058 5.844576 4.213708 2.072644 11 C 6.332964 3.368428 5.543913 4.085481 1.346184 12 C 3.972983 2.918725 5.880379 2.416575 1.437975 13 C 3.996035 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749575 3.990373 5.477050 2.893033 5.031987 16 C 1.734580 4.194292 7.112367 2.968581 4.290552 17 C 1.713660 6.218966 9.489608 5.021359 5.935237 18 C 2.539399 6.260224 8.788108 4.133277 5.437473 19 C 8.174918 11.467671 12.382364 8.029504 9.394236 20 C 3.976433 7.537360 9.529063 4.813581 6.204074 21 C 4.692614 8.592923 10.877556 6.129148 7.179279 22 C 6.063022 9.816736 11.701300 7.012793 8.119413 23 C 6.751545 10.110969 11.320306 6.818587 8.209998 24 C 6.280716 9.233289 10.030045 5.663230 7.369385 25 C 4.968437 7.923013 9.064573 4.532102 6.324428 26 C 5.196109 2.367273 3.612935 2.342014 2.887894 27 C 6.352440 3.616700 2.342122 2.627631 3.656511 28 C 7.499001 4.070732 1.339461 4.009260 4.610978 29 C 7.723535 3.611985 2.343712 4.918388 4.958578 30 C 6.809032 2.344339 3.599315 4.772159 4.416186 31 C 5.508465 1.358186 4.052408 3.662861 3.382540 32 H 8.245927 6.284472 6.279718 4.899075 3.110434 33 H 6.276700 2.707040 5.706327 4.608126 2.128161 34 H 4.198879 4.761283 5.713484 0.969119 3.361268 35 H 2.833448 2.346313 6.086072 3.345492 4.031551 36 H 2.447652 7.109456 10.562906 6.080041 6.841012 37 H 4.415205 8.577325 11.375615 6.623608 7.382781 38 H 6.760813 10.660614 12.741925 8.029920 8.952717 39 H 7.103611 9.694493 9.900801 5.846854 7.722018 40 H 4.904708 7.334304 8.065361 3.682691 5.836852 41 H 6.510432 4.498882 2.587479 2.230359 3.894630 42 H 8.747239 4.499481 2.580169 5.956852 5.918906 43 H 7.236551 2.554084 4.496844 5.736533 5.077267 44 H 3.719162 2.312930 6.376096 3.345704 2.054689 45 H 3.612812 3.890826 6.708402 2.588783 2.049054 46 H 4.228095 4.800593 5.422448 2.540389 5.189303 47 H 3.536855 4.578665 6.415354 3.889748 5.936378 48 H 4.640887 3.726992 4.690211 3.248677 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789165 6.651575 0.000000 9 N 9.721719 11.942467 7.610704 0.000000 10 C 1.318245 1.356455 6.091770 10.757577 0.000000 11 C 2.203851 1.314115 5.746163 11.695582 2.078488 12 C 2.430450 3.584108 3.283104 9.918466 3.457620 13 C 3.221842 4.405797 2.963317 9.986803 4.230461 14 C 4.648973 5.823605 2.467782 10.018829 5.719007 15 C 5.703292 6.883002 3.142088 10.299142 6.731290 16 C 4.935976 6.455215 1.300119 8.868125 6.158531 17 C 6.394584 8.085775 2.300854 7.743567 7.658985 18 C 5.661612 7.580931 1.375931 6.846025 6.970910 19 C 8.792097 11.025208 6.468954 1.158634 9.884898 20 C 6.125207 8.232591 2.455165 5.380106 7.419475 21 C 7.069049 9.143617 3.722331 4.820156 8.319666 22 C 7.816437 9.966080 4.862433 3.501061 9.016418 23 C 7.734716 9.966840 5.073005 2.586768 8.902569 24 C 6.876895 9.133810 4.233119 3.505124 8.061387 25 C 6.021270 8.234963 2.855524 4.824523 7.281132 26 C 3.702394 4.172075 4.422301 11.350018 4.319112 27 C 4.082557 4.502900 5.190487 11.583482 4.515741 28 C 5.068575 4.942442 6.532408 12.913174 5.204849 29 C 5.672063 5.102346 7.190799 13.960970 5.690900 30 C 5.400588 4.801284 6.662736 13.776247 5.528801 31 C 4.468181 4.327002 5.338327 12.531547 4.866855 32 H 2.092486 2.143154 6.809881 10.745509 1.076927 33 H 3.226183 2.143895 6.093657 12.474174 3.137061 34 H 3.386234 5.292492 2.029899 8.173752 4.614622 35 H 5.083473 5.901756 3.315725 10.920562 6.032928 36 H 7.280697 8.951969 3.338923 7.695928 8.525986 37 H 7.417308 9.360935 4.060849 5.622468 8.649471 38 H 8.652874 10.755650 5.819698 3.476952 9.817769 39 H 7.105089 9.360066 4.870884 3.484914 8.220629 40 H 5.547919 7.728980 2.501248 5.639041 6.798040 41 H 3.997205 4.827243 4.948762 10.816048 4.534239 42 H 6.587788 5.791735 8.259890 14.972123 6.464732 43 H 6.157789 5.301260 7.411719 14.657554 6.202011 44 H 3.273982 3.914145 3.771802 10.651470 4.104318 45 H 2.579394 4.189951 2.672809 8.938217 3.785604 46 H 5.611708 7.032357 2.938105 9.551419 6.684052 47 H 6.658599 7.847835 3.447487 10.482985 7.723559 48 H 5.917147 6.798895 4.142326 11.246174 6.789015 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498937 2.477773 17 C 7.071927 4.645329 4.779248 3.903468 4.685973 18 C 6.696429 4.258338 4.247306 3.658530 4.333344 19 C 10.704251 8.841615 8.905056 8.891497 9.204079 20 C 7.523766 5.235916 5.261355 4.916232 5.447541 21 C 8.466694 6.264496 6.496415 6.126553 6.741816 22 C 9.421377 7.344408 7.562098 7.319315 7.844901 23 C 9.536809 7.549551 7.604733 7.516075 7.880246 24 C 8.707886 6.719742 6.581230 6.570251 6.810116 25 C 7.670276 5.523550 5.328719 5.212404 5.507988 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943418 3.625349 2.523350 3.559702 3.579294 28 C 4.531430 4.763603 3.792511 4.700382 4.584065 29 C 4.582508 5.102001 4.331937 5.070115 5.086045 30 C 3.997519 4.386579 3.831889 4.401464 4.703012 31 C 3.290445 3.087007 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132789 6.640829 7.573791 33 H 1.077581 2.830805 3.658676 4.710733 5.873553 34 H 4.603844 2.599571 1.920296 2.527236 3.068569 35 H 4.668593 2.762351 2.159362 1.090497 2.156212 36 H 7.948898 5.591268 5.831109 4.937207 5.689534 37 H 8.607085 6.406946 6.778236 6.291645 7.028665 38 H 10.224505 8.199143 8.518523 8.249811 8.826494 39 H 9.038636 7.190300 6.928521 7.044335 7.142367 40 H 7.165369 5.052506 4.618465 4.582890 4.722879 41 H 4.418948 3.873270 2.715411 3.788723 3.673365 42 H 5.406027 6.148922 5.411201 6.114230 6.043619 43 H 4.481824 5.046264 4.675635 5.087273 5.452008 44 H 2.665271 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142463 4.161618 2.760316 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235993 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709606 3.022227 2.496052 3.710362 1.397613 22 C 5.960956 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428136 2.793349 24 C 5.522066 4.930386 3.751822 2.449279 2.415918 25 C 4.142014 3.752916 2.477635 3.712920 1.397101 26 C 3.835455 6.193559 5.732098 10.294077 6.750919 27 C 4.835446 7.200592 6.552169 10.588690 7.394055 28 C 6.077622 8.476374 7.895285 11.935721 8.770104 29 C 6.520180 8.906954 8.515511 12.945047 9.535680 30 C 5.821420 8.120838 7.908250 12.713389 9.053192 31 C 4.491694 6.768295 6.556202 11.450779 7.717603 32 H 7.019730 8.422479 7.637403 9.956729 7.914738 33 H 5.498907 7.237815 7.041695 11.446358 8.022498 34 H 2.529527 4.276041 3.264167 7.120492 3.851954 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927953 37 H 4.814710 2.731863 2.718730 4.574225 2.152968 38 H 6.848464 5.060189 4.636395 2.663075 3.397058 39 H 6.161831 5.866959 4.619032 2.666451 3.396344 40 H 3.756427 4.016535 2.671388 4.586374 2.141196 41 H 4.860433 7.124755 6.299125 9.863628 6.960389 42 H 7.577931 9.966658 9.588025 13.970048 10.605074 43 H 6.461997 8.660899 8.591089 13.577655 9.806502 44 H 3.060617 4.679178 4.609133 9.551275 5.750788 45 H 2.612797 3.914386 3.434869 7.857988 4.297227 46 H 2.746476 4.795077 4.156550 8.493011 5.033083 47 H 2.700464 4.527340 4.398593 9.380589 5.563011 48 H 3.426835 5.714411 5.382092 10.168010 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006726 9.053892 9.029216 7.937258 6.724683 27 C 8.714705 9.636475 9.416521 8.208712 7.112196 28 C 10.091519 11.018853 10.782767 9.556890 8.479004 29 C 10.813088 11.837588 11.731425 10.566274 9.411061 30 C 10.258630 11.376342 11.430808 10.364245 9.128762 31 C 8.899557 10.035881 10.144042 9.126345 7.864610 32 H 8.766239 9.322850 9.097478 8.272106 7.647426 33 H 8.957886 10.007943 10.220191 9.410060 8.289017 34 H 5.171747 6.047490 5.879178 4.757088 3.587596 35 H 6.790272 8.055141 8.380814 7.520630 6.149028 36 H 2.920024 4.238646 5.259850 5.269692 4.275329 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304946 9.114519 8.760839 7.496308 6.497336 42 H 11.888740 12.904886 12.773581 11.589028 10.452529 43 H 10.959304 12.127322 12.268061 11.252479 9.987164 44 H 6.678131 7.855387 8.218786 7.485585 6.241769 45 H 5.251073 6.310044 6.565196 5.828747 4.665903 46 H 6.391697 7.365627 7.231938 6.067400 4.845296 47 H 6.770583 7.910643 8.043893 7.063545 5.760954 48 H 7.795469 8.883881 8.868132 7.746133 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219403 5.217189 5.837700 6.421913 6.417057 33 H 3.299355 4.156643 4.572555 4.310211 3.475510 34 H 3.183460 3.589355 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237584 8.269570 9.538232 9.933410 9.099129 37 H 8.289516 9.135575 10.493410 11.097899 10.419966 38 H 10.022319 10.652044 12.034732 12.820203 12.310174 39 H 8.176283 8.266906 9.568589 10.673186 10.610418 40 H 5.921093 6.188391 7.535807 8.523235 8.337638 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356483 3.618678 4.725465 5.487678 5.321960 47 H 3.999976 4.622963 5.535493 5.919130 5.450318 48 H 2.664986 3.048434 3.806706 4.220467 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842013 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252816 5.157680 0.000000 35 H 2.790453 7.032583 4.431222 3.528523 0.000000 36 H 7.750783 9.266407 8.091049 5.310266 5.194023 37 H 9.043804 9.166919 9.002323 5.702571 6.803447 38 H 10.955904 10.101566 10.795765 7.067904 8.924632 39 H 9.443325 8.329693 9.800502 5.026509 8.055896 40 H 7.130432 7.186639 7.784738 2.795160 5.600132 41 H 3.357011 5.088604 4.841913 3.145996 4.416491 42 H 3.376704 7.120412 5.082408 6.901674 5.937982 43 H 2.127786 7.110579 3.742442 6.533516 4.513869 44 H 2.948577 5.147012 2.581321 3.520629 2.464786 45 H 4.132131 4.646104 3.732569 2.361636 3.245275 46 H 4.347507 7.416414 6.336815 2.607519 3.053049 47 H 4.501468 8.586351 6.694001 3.903177 2.518046 48 H 3.199105 7.636108 5.733036 3.698602 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297287 0.000000 38 H 4.700326 2.456137 0.000000 39 H 6.281173 4.940366 4.283844 0.000000 40 H 4.740904 4.280255 4.940612 2.472530 0.000000 41 H 8.198209 8.838711 10.154483 7.450096 5.522657 42 H 10.988248 12.176660 13.892005 11.657934 9.545068 43 H 9.585848 11.034348 13.026409 11.553233 9.242449 44 H 5.546353 6.652840 8.645548 8.045780 5.849772 45 H 4.817976 5.401902 7.141793 6.379159 4.346100 46 H 5.810453 6.836004 8.392483 6.285621 3.953936 47 H 5.427320 6.972950 8.846545 7.466408 5.083488 48 H 6.717020 8.086098 9.876453 7.999761 5.623573 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689127 0.000000 45 H 4.473070 7.183198 6.118078 1.769820 0.000000 46 H 3.387632 6.440858 6.184000 4.647813 4.310884 47 H 4.739939 6.824274 6.074691 4.784558 4.893271 48 H 3.332806 5.111112 4.706336 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116759256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718733389 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000011 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000358 -0.000001647 -0.000001650 2 9 0.000000078 -0.000000599 -0.000000650 3 9 0.000002421 0.000001717 0.000001070 4 8 0.000000591 0.000000538 0.000000395 5 7 -0.000000990 0.000000469 0.000000775 6 7 -0.000001125 0.000000857 0.000001385 7 7 -0.000001462 0.000001019 0.000001564 8 7 0.000000042 -0.000000483 -0.000000558 9 7 -0.000001237 0.000000474 0.000000922 10 6 -0.000001382 0.000001304 0.000001871 11 6 -0.000001145 0.000000498 0.000000929 12 6 -0.000000707 -0.000000096 0.000000102 13 6 0.000000345 0.000000054 -0.000000033 14 6 0.000000624 -0.000000565 -0.000000815 15 6 0.000001654 -0.000000415 -0.000001004 16 6 0.000000074 -0.000000841 -0.000000987 17 6 -0.000000745 -0.000001544 -0.000001439 18 6 -0.000000488 -0.000000889 -0.000000779 19 6 -0.000000854 0.000000091 0.000000818 20 6 -0.000000656 -0.000000614 -0.000000427 21 6 -0.000001349 -0.000000869 -0.000000659 22 6 -0.000001613 -0.000000553 -0.000000157 23 6 -0.000001003 -0.000000020 0.000000249 24 6 -0.000000261 0.000000284 0.000000185 25 6 -0.000000211 0.000000035 0.000000012 26 6 0.000000795 0.000000343 0.000000077 27 6 0.000001384 0.000000926 0.000000531 28 6 0.000001831 0.000001152 0.000000651 29 6 0.000001686 0.000000812 0.000000347 30 6 0.000001124 0.000000206 -0.000000128 31 6 0.000000682 -0.000000026 -0.000000221 32 1 -0.000001516 0.000001721 0.000002393 33 1 -0.000001114 0.000000148 0.000000542 34 1 0.000000351 0.000000364 0.000000244 35 1 0.000000484 -0.000000881 -0.000001133 36 1 -0.000001114 -0.000001925 -0.000001720 37 1 -0.000001689 -0.000001383 -0.000000944 38 1 -0.000001947 -0.000000904 -0.000000266 39 1 0.000000156 0.000000699 0.000000778 40 1 0.000000371 0.000000227 0.000000138 41 1 0.000001542 0.000001179 0.000000800 42 1 0.000002039 0.000001021 0.000000415 43 1 0.000000949 -0.000000052 -0.000000386 44 1 -0.000000895 -0.000000521 -0.000000253 45 1 -0.000001004 -0.000000192 0.000000126 46 1 0.000001802 -0.000000045 -0.000000662 47 1 0.000001831 -0.000000853 -0.000001518 48 1 0.000002010 -0.000000222 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000035 Search for a local minimum. Step number 52 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 52 DE= 5.41D-11 DEPred=-1.44D-12 R=-3.77D+01 Trust test=-3.77D+01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00189 0.00254 0.00261 0.00545 0.00705 Eigenvalues --- 0.00723 0.00842 0.01072 0.01539 0.01656 Eigenvalues --- 0.01783 0.01870 0.01915 0.02022 0.02106 Eigenvalues --- 0.02139 0.02160 0.02168 0.02181 0.02188 Eigenvalues --- 0.02212 0.02230 0.02243 0.02265 0.02275 Eigenvalues --- 0.02307 0.02342 0.02371 0.02421 0.02492 Eigenvalues --- 0.02519 0.03545 0.03816 0.04198 0.04767 Eigenvalues --- 0.04791 0.04853 0.05262 0.05388 0.05551 Eigenvalues --- 0.05599 0.05720 0.05817 0.06911 0.07181 Eigenvalues --- 0.07939 0.08684 0.08812 0.09232 0.12492 Eigenvalues --- 0.14010 0.14697 0.15048 0.15601 0.15888 Eigenvalues --- 0.15959 0.15979 0.16008 0.16015 0.16033 Eigenvalues --- 0.16072 0.16104 0.16156 0.16774 0.17510 Eigenvalues --- 0.18989 0.19401 0.19691 0.21460 0.22001 Eigenvalues --- 0.22395 0.22833 0.23117 0.23448 0.23839 Eigenvalues --- 0.23894 0.24315 0.24443 0.24770 0.25019 Eigenvalues --- 0.25073 0.25439 0.25955 0.26160 0.27220 Eigenvalues --- 0.27842 0.28961 0.29754 0.30605 0.31223 Eigenvalues --- 0.32462 0.32684 0.35306 0.36382 0.37129 Eigenvalues --- 0.38826 0.39267 0.39803 0.41206 0.42474 Eigenvalues --- 0.43753 0.44172 0.45085 0.45611 0.46187 Eigenvalues --- 0.46307 0.46555 0.46915 0.47130 0.47716 Eigenvalues --- 0.48112 0.48514 0.48763 0.49543 0.49841 Eigenvalues --- 0.50044 0.50936 0.51309 0.52423 0.53325 Eigenvalues --- 0.54437 0.54612 0.55869 0.58098 0.59575 Eigenvalues --- 0.61855 0.61968 0.62806 0.63620 0.64652 Eigenvalues --- 0.65208 0.66331 0.67801 0.68462 0.71852 Eigenvalues --- 0.78862 0.85565 1.37918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.50118109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88889993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 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3.13456 D102 -0.01706 0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.967413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905004 8.064240 6.675673 2 9 0 -1.752085 11.004202 3.035856 3 9 0 2.296311 9.258790 -0.100034 4 8 0 1.182296 8.323103 4.443765 5 7 0 1.088876 11.261545 5.002160 6 7 0 2.345385 11.047020 5.440346 7 7 0 2.230187 12.965965 4.247764 8 7 0 -0.469177 7.321270 6.504810 9 7 0 3.560779 4.031881 12.060186 10 6 0 2.985827 12.095754 4.963103 11 6 0 1.043374 12.403340 4.290511 12 6 0 0.041209 10.303142 5.229384 13 6 0 0.060701 9.131443 4.219258 14 6 0 -1.251243 8.299385 4.378402 15 6 0 -1.236370 7.070979 3.468118 16 6 0 -1.416650 7.872523 5.805721 17 6 0 -2.172770 7.350912 8.051037 18 6 0 -0.872588 7.022493 7.785894 19 6 0 2.813053 4.542587 11.337332 20 6 0 0.073905 6.393683 8.712179 21 6 0 -0.174362 6.353317 10.086972 22 6 0 0.717541 5.746436 10.949452 23 6 0 1.888256 5.170120 10.448216 24 6 0 2.150201 5.213599 9.076947 25 6 0 1.249507 5.820110 8.221398 26 6 0 0.169079 9.642184 2.794994 27 6 0 1.207090 9.217000 1.972979 28 6 0 1.289285 9.684021 0.674067 29 6 0 0.369476 10.570378 0.144972 30 6 0 -0.666695 11.007049 0.957913 31 6 0 -0.744667 10.537907 2.253330 32 1 0 4.037245 12.242212 5.144330 33 1 0 0.133767 12.770098 3.844099 34 1 0 1.064419 7.914940 5.314798 35 1 0 -2.087820 8.945208 4.109637 36 1 0 -2.732583 7.191834 8.956063 37 1 0 -1.064063 6.817164 10.490088 38 1 0 0.522155 5.721145 12.011689 39 1 0 3.056760 4.769702 8.691772 40 1 0 1.444451 5.849705 7.159628 41 1 0 1.945713 8.532841 2.358649 42 1 0 0.472460 10.911541 -0.874149 43 1 0 -1.409207 11.707140 0.604466 44 1 0 -0.910991 10.826165 5.183065 45 1 0 0.174138 9.901051 6.231360 46 1 0 -0.369858 6.454999 3.699067 47 1 0 -2.138626 6.477999 3.608780 48 1 0 -1.178046 7.372888 2.423912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818803 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664167 4.216764 4.771022 0.000000 5 N 5.382795 3.464626 5.612603 2.992486 0.000000 6 N 6.163570 4.751070 5.822026 3.125008 1.347904 7 N 7.502789 4.601709 5.714094 4.763682 2.185579 8 N 2.552343 5.219529 7.417942 2.824702 4.495692 9 N 9.330555 12.580871 13.296256 9.059892 10.401638 10 C 7.340837 5.230064 5.844584 4.213708 2.072644 11 C 6.332967 3.368433 5.543910 4.085477 1.346184 12 C 3.972984 2.918725 5.880379 2.416575 1.437975 13 C 3.996036 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749576 3.990371 5.477049 2.893034 5.031987 16 C 1.734580 4.194292 7.112367 2.968581 4.290552 17 C 1.713660 6.218966 9.489607 5.021359 5.935236 18 C 2.539399 6.260223 8.788107 4.133276 5.437470 19 C 8.174918 11.467670 12.382364 8.029504 9.394231 20 C 3.976433 7.537358 9.529062 4.813580 6.204070 21 C 4.692614 8.592914 10.877550 6.129140 7.179260 22 C 6.063022 9.816728 11.701294 7.012786 8.119396 23 C 6.751544 10.110968 11.320305 6.818586 8.209993 24 C 6.280715 9.233293 10.030050 5.663235 7.369393 25 C 4.968435 7.923018 9.064577 4.532109 6.324438 26 C 5.196110 2.367273 3.612935 2.342014 2.887895 27 C 6.352441 3.616700 2.342122 2.627631 3.656511 28 C 7.499001 4.070732 1.339461 4.009259 4.610979 29 C 7.723535 3.611985 2.343712 4.918388 4.958580 30 C 6.809033 2.344339 3.599315 4.772158 4.416190 31 C 5.508466 1.358186 4.052408 3.662861 3.382543 32 H 8.245925 6.284478 6.279730 4.899076 3.110434 33 H 6.276706 2.707043 5.706318 4.608121 2.128161 34 H 4.198880 4.761283 5.713484 0.969119 3.361265 35 H 2.833449 2.346312 6.086072 3.345493 4.031552 36 H 2.447652 7.109457 10.562906 6.080040 6.841012 37 H 4.415204 8.577310 11.375603 6.623595 7.382752 38 H 6.760813 10.660603 12.741916 8.029910 8.952693 39 H 7.103610 9.694502 9.900810 5.846866 7.722035 40 H 4.904706 7.334316 8.065372 3.682708 5.836875 41 H 6.510433 4.498882 2.587479 2.230359 3.894629 42 H 8.747239 4.499481 2.580169 5.956852 5.918909 43 H 7.236552 2.554084 4.496844 5.736533 5.077271 44 H 3.719166 2.312929 6.376095 3.345704 2.054689 45 H 3.612811 3.890825 6.708403 2.588784 2.049054 46 H 4.228097 4.800589 5.422441 2.540388 5.189300 47 H 3.536854 4.578665 6.415354 3.889747 5.936378 48 H 4.640886 3.726988 4.690212 3.248681 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789160 6.651571 0.000000 9 N 9.721709 11.942457 7.610705 0.000000 10 C 1.318245 1.356455 6.091765 10.757565 0.000000 11 C 2.203851 1.314115 5.746161 11.695576 2.078488 12 C 2.430450 3.584108 3.283103 9.918464 3.457620 13 C 3.221844 4.405797 2.963316 9.986803 4.230462 14 C 4.648974 5.823606 2.467781 10.018830 5.719008 15 C 5.703294 6.883003 3.142090 10.299145 6.731292 16 C 4.935974 6.455215 1.300119 8.868126 6.158530 17 C 6.394580 8.085774 2.300854 7.743567 7.658981 18 C 5.661605 7.580927 1.375931 6.846026 6.970904 19 C 8.792087 11.025199 6.468955 1.158634 9.884886 20 C 6.125198 8.232584 2.455165 5.380107 7.419466 21 C 7.069024 9.143594 3.722329 4.820157 8.319640 22 C 7.816413 9.966058 4.862432 3.501062 9.016392 23 C 7.734706 9.966831 5.073006 2.586768 8.902557 24 C 6.876901 9.133816 4.233121 3.505125 8.061392 25 C 6.021278 8.234972 2.855527 4.824524 7.281141 26 C 3.702400 4.172077 4.422300 11.350018 4.319117 27 C 4.082564 4.502901 5.190486 11.583481 4.515747 28 C 5.068583 4.942445 6.532407 12.913174 5.204857 29 C 5.672071 5.102351 7.190797 13.960969 5.690909 30 C 5.400596 4.801291 6.662735 13.776246 5.528810 31 C 4.468187 4.327007 5.338326 12.531546 4.866862 32 H 2.092486 2.143154 6.809876 10.745493 1.076927 33 H 3.226183 2.143895 6.093656 12.474170 3.137061 34 H 3.386231 5.292488 2.029899 8.173752 4.614618 35 H 5.083474 5.901758 3.315725 10.920562 6.032930 36 H 7.280693 8.951970 3.338923 7.695926 8.525982 37 H 7.417271 9.360900 4.060844 5.622470 8.649433 38 H 8.652842 10.755619 5.819696 3.476952 9.817734 39 H 7.105107 9.360083 4.870887 3.484914 8.220647 40 H 5.547945 7.729004 2.501253 5.639042 6.798065 41 H 3.997210 4.827242 4.948762 10.816048 4.534243 42 H 6.587796 5.791740 8.259888 14.972123 6.464742 43 H 6.157797 5.301268 7.411718 14.657553 6.202020 44 H 3.273982 3.914145 3.771802 10.651470 4.104318 45 H 2.579392 4.189951 2.672807 8.938216 3.785603 46 H 5.611707 7.032353 2.938109 9.551425 6.684050 47 H 6.658599 7.847836 3.447486 10.482985 7.723560 48 H 5.917152 6.798897 4.142328 11.246180 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373629 2.892305 2.506853 1.498936 2.477774 17 C 7.071928 4.645330 4.779248 3.903468 4.685974 18 C 6.696427 4.258337 4.247304 3.658529 4.333345 19 C 10.704246 8.841614 8.905056 8.891498 9.204082 20 C 7.523762 5.235914 5.261353 4.916232 5.447543 21 C 8.466676 6.264483 6.496407 6.126550 6.741819 22 C 9.421360 7.344397 7.562091 7.319313 7.844905 23 C 9.536803 7.549549 7.604732 7.516075 7.880248 24 C 8.707894 6.719750 6.581235 6.570253 6.810116 25 C 7.670286 5.523560 5.328725 5.212406 5.507988 26 C 3.259593 2.525762 1.516947 2.515473 3.006572 27 C 3.943415 3.625349 2.523350 3.559702 3.579293 28 C 4.531428 4.763603 3.792511 4.700382 4.584064 29 C 4.582509 5.102002 4.331937 5.070115 5.086042 30 C 3.997521 4.386579 3.831889 4.401464 4.703010 31 C 3.290447 3.087007 2.547868 3.127863 3.706355 32 H 3.117407 4.442469 5.132791 6.640831 7.573794 33 H 1.077581 2.830804 3.658674 4.710733 5.873550 34 H 4.603840 2.599570 1.920296 2.527237 3.068571 35 H 4.668594 2.762351 2.159362 1.090497 2.156212 36 H 7.948901 5.591270 5.831110 4.937208 5.689535 37 H 8.607056 6.406924 6.778222 6.291639 7.028668 38 H 10.224480 8.199126 8.518513 8.249808 8.826498 39 H 9.038653 7.190315 6.928531 7.044339 7.142367 40 H 7.165391 5.052528 4.618479 4.582894 4.722876 41 H 4.418944 3.873270 2.715411 3.788724 3.673365 42 H 5.406027 6.148923 5.411201 6.114230 6.043616 43 H 4.481827 5.046264 4.675635 5.087272 5.452005 44 H 2.665272 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142458 4.161617 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709604 3.022228 2.496051 3.710363 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712921 1.397101 26 C 3.835455 6.193559 5.732097 10.294077 6.750917 27 C 4.835446 7.200592 6.552168 10.588689 7.394054 28 C 6.077621 8.476373 7.895284 11.935720 8.770103 29 C 6.520180 8.906954 8.515509 12.945047 9.535678 30 C 5.821420 8.120838 7.908249 12.713388 9.053191 31 C 4.491694 6.768295 6.556201 11.450778 7.717602 32 H 7.019729 8.422473 7.637395 9.956714 7.914727 33 H 5.498908 7.237818 7.041695 11.446355 8.022496 34 H 2.529528 4.276041 3.264166 7.120491 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814706 2.731866 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866956 4.619032 2.666451 3.396344 40 H 3.756429 4.016532 2.671388 4.586375 2.141196 41 H 4.860433 7.124755 6.299124 9.863627 6.960387 42 H 7.577931 9.966658 9.588024 13.970047 10.605073 43 H 6.461996 8.660899 8.591088 13.577654 9.806500 44 H 3.060620 4.679181 4.609134 9.551275 5.750788 45 H 2.612796 3.914385 3.434867 7.857987 4.297225 46 H 2.746478 4.795081 4.156555 8.493017 5.033088 47 H 2.700463 4.527339 4.398592 9.380589 5.563010 48 H 3.426835 5.714411 5.382094 10.168015 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006718 9.053885 9.029215 7.937263 6.724688 27 C 8.714698 9.636468 9.416520 8.208717 7.112201 28 C 10.091512 11.018847 10.782766 9.556894 8.479009 29 C 10.813080 11.837581 11.731423 10.566278 9.411066 30 C 10.258622 11.376335 11.430807 10.364250 9.128767 31 C 8.899549 10.035874 10.144041 9.126350 7.864615 32 H 8.766209 9.322820 9.097464 8.272111 7.647433 33 H 8.957872 10.007929 10.220188 9.410068 8.289026 34 H 5.171739 6.047483 5.879177 4.757093 3.587603 35 H 6.790269 8.055138 8.380814 7.520632 6.149030 36 H 2.920027 4.238647 5.259847 5.269688 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304939 9.114513 8.760838 7.496313 6.497341 42 H 11.888732 12.904879 12.773580 11.589032 10.452534 43 H 10.959296 12.127315 12.268060 11.252484 9.987169 44 H 6.678120 7.855379 8.218785 7.485594 6.241779 45 H 5.251058 6.310032 6.565195 5.828757 4.665914 46 H 6.391704 7.365635 7.231943 6.067402 4.845298 47 H 6.770587 7.910647 8.043892 7.063540 5.760947 48 H 7.795472 8.883885 8.868136 7.746136 6.474178 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219409 5.217197 5.837711 6.421926 6.417068 33 H 3.299350 4.156635 4.572548 4.310205 3.475507 34 H 3.183460 3.589355 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025437 36 H 7.237584 8.269570 9.538232 9.933411 9.099130 37 H 8.289502 9.135562 10.493397 11.097886 10.419952 38 H 10.022309 10.652034 12.034723 12.820193 12.310163 39 H 8.176293 8.266916 9.568599 10.673196 10.610428 40 H 5.921106 6.188404 7.535818 8.523246 8.337650 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204555 4.236072 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356478 3.618673 4.725459 5.487672 5.321954 47 H 3.999977 4.622963 5.535493 5.919130 5.450318 48 H 2.664986 3.048436 3.806707 4.220466 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842022 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252812 5.157676 0.000000 35 H 2.790452 7.032585 4.431223 3.528524 0.000000 36 H 7.750783 9.266402 8.091055 5.310266 5.194024 37 H 9.043789 9.166876 9.002299 5.702559 6.803441 38 H 10.955894 10.101525 10.795746 7.067895 8.924628 39 H 9.443334 8.329712 9.800518 5.026519 8.055900 40 H 7.130444 7.186665 7.784759 2.795178 5.600137 41 H 3.357011 5.088610 4.841905 3.145996 4.416491 42 H 3.376704 7.120426 5.082402 6.901674 5.937982 43 H 2.127786 7.110590 3.742441 6.533516 4.513868 44 H 2.948576 5.147011 2.581322 3.520629 2.464786 45 H 4.132131 4.646102 3.732569 2.361636 3.245273 46 H 4.347502 7.416413 6.336809 2.607521 3.053049 47 H 4.501468 8.586352 6.694001 3.903178 2.518048 48 H 3.199103 7.636115 5.733032 3.698607 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838699 10.154474 7.450106 5.522670 42 H 10.988248 12.176646 13.891995 11.657943 9.545079 43 H 9.585848 11.034333 13.026398 11.553243 9.242460 44 H 5.546357 6.652820 8.645534 8.045795 5.849792 45 H 4.817976 5.401876 7.141775 6.379176 4.346123 46 H 5.810457 6.836012 8.392492 6.285622 3.953933 47 H 5.427319 6.972957 8.846551 7.466400 5.083475 48 H 6.717020 8.086100 9.876457 7.999764 5.623574 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213780 4.689126 0.000000 45 H 4.473071 7.183199 6.118077 1.769820 0.000000 46 H 3.387627 6.440852 6.183994 4.647813 4.310884 47 H 4.739939 6.824274 6.074691 4.784559 4.893270 48 H 3.332810 5.111110 4.706332 4.428246 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116125805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718099992 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000015 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000417 -0.000001632 -0.000001680 2 9 0.000000087 -0.000000557 -0.000000693 3 9 0.000002415 0.000001716 0.000001082 4 8 0.000000626 0.000000523 0.000000389 5 7 -0.000001170 0.000000344 0.000000775 6 7 -0.000001155 0.000001016 0.000001350 7 7 -0.000001350 0.000001058 0.000001632 8 7 0.000000020 -0.000000576 -0.000000574 9 7 -0.000001223 0.000000444 0.000000921 10 6 -0.000001345 0.000001255 0.000001795 11 6 -0.000001154 0.000000450 0.000000965 12 6 -0.000000643 -0.000000084 0.000000163 13 6 0.000000279 0.000000042 -0.000000081 14 6 0.000000648 -0.000000497 -0.000000827 15 6 0.000001607 -0.000000402 -0.000001002 16 6 0.000000155 -0.000000832 -0.000000982 17 6 -0.000000770 -0.000001499 -0.000001425 18 6 -0.000000435 -0.000000917 -0.000000787 19 6 -0.000001311 0.000000417 0.000000425 20 6 -0.000000609 -0.000000607 -0.000000493 21 6 -0.000001260 -0.000000974 -0.000000503 22 6 -0.000001322 -0.000000732 -0.000000289 23 6 -0.000000869 -0.000000099 0.000000264 24 6 -0.000000332 0.000000276 0.000000596 25 6 -0.000000092 -0.000000015 0.000000122 26 6 0.000000833 0.000000305 0.000000053 27 6 0.000001400 0.000000930 0.000000552 28 6 0.000001824 0.000001144 0.000000658 29 6 0.000001696 0.000000814 0.000000320 30 6 0.000001061 0.000000229 -0.000000055 31 6 0.000000657 0.000000007 -0.000000283 32 1 -0.000001492 0.000001732 0.000002382 33 1 -0.000001123 0.000000156 0.000000548 34 1 0.000000336 0.000000343 0.000000275 35 1 0.000000514 -0.000000932 -0.000001117 36 1 -0.000001123 -0.000001900 -0.000001694 37 1 -0.000001737 -0.000001392 -0.000000943 38 1 -0.000001980 -0.000000899 -0.000000361 39 1 0.000000073 0.000000785 0.000000777 40 1 0.000000385 0.000000264 0.000000131 41 1 0.000001528 0.000001196 0.000000794 42 1 0.000002049 0.000001012 0.000000421 43 1 0.000000960 -0.000000064 -0.000000387 44 1 -0.000000924 -0.000000500 -0.000000276 45 1 -0.000001000 -0.000000208 0.000000136 46 1 0.000001822 -0.000000071 -0.000000642 47 1 0.000001836 -0.000000837 -0.000001527 48 1 0.000002022 -0.000000233 -0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000038 Search for a local minimum. Step number 53 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 48 50 52 53 DE= -1.41D-11 DEPred=-3.97D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00064 0.00222 0.00244 0.00596 0.00759 Eigenvalues --- 0.00843 0.00885 0.01063 0.01510 0.01662 Eigenvalues --- 0.01806 0.01818 0.01916 0.02057 0.02089 Eigenvalues --- 0.02136 0.02161 0.02168 0.02181 0.02189 Eigenvalues --- 0.02212 0.02223 0.02242 0.02266 0.02298 Eigenvalues --- 0.02309 0.02346 0.02394 0.02414 0.02511 Eigenvalues --- 0.02544 0.03541 0.03836 0.04269 0.04769 Eigenvalues --- 0.04828 0.04873 0.05404 0.05446 0.05588 Eigenvalues --- 0.05646 0.05728 0.05807 0.06924 0.07159 Eigenvalues --- 0.08048 0.08508 0.08828 0.09251 0.12727 Eigenvalues --- 0.14234 0.15038 0.15088 0.15495 0.15903 Eigenvalues --- 0.15960 0.15983 0.16007 0.16012 0.16028 Eigenvalues --- 0.16066 0.16095 0.16153 0.16549 0.17476 Eigenvalues --- 0.18994 0.19285 0.20202 0.22000 0.22012 Eigenvalues --- 0.22408 0.22828 0.23130 0.23519 0.23810 Eigenvalues --- 0.23990 0.24353 0.24605 0.24717 0.25018 Eigenvalues --- 0.25094 0.25432 0.25826 0.26717 0.27193 Eigenvalues --- 0.28507 0.29049 0.29482 0.30289 0.31651 Eigenvalues --- 0.32765 0.33433 0.36025 0.37379 0.37883 Eigenvalues --- 0.38703 0.39549 0.40785 0.41588 0.42341 Eigenvalues --- 0.43548 0.44104 0.45397 0.45901 0.46038 Eigenvalues --- 0.46493 0.46927 0.46939 0.47188 0.47629 Eigenvalues --- 0.48250 0.48324 0.49376 0.49629 0.50047 Eigenvalues --- 0.50466 0.50847 0.51411 0.52645 0.53660 Eigenvalues --- 0.54234 0.55235 0.56160 0.58225 0.59598 Eigenvalues --- 0.61801 0.62159 0.62765 0.63639 0.64659 Eigenvalues --- 0.65667 0.66286 0.67749 0.67991 0.71152 Eigenvalues --- 0.78817 0.84578 1.37746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.56444275D-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= 6.40335982D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 -0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 -0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A63 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 -0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 -0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 0.00000 0.00000 0.00000 0.00000 1.14841 D6 -0.95341 -0.00000 0.00000 0.00000 0.00000 -0.95341 D7 -3.03071 0.00000 0.00000 0.00000 0.00000 -3.03071 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07641 D10 -0.00874 0.00000 0.00000 -0.00000 -0.00000 -0.00874 D11 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 0.00000 0.00000 0.00000 0.00000 -3.07211 D13 0.07871 0.00000 0.00000 0.00000 0.00000 0.07871 D14 -1.41113 0.00000 0.00000 0.00000 0.00000 -1.41112 D15 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 D16 0.68389 0.00000 0.00000 0.00000 0.00000 0.68389 D17 1.64417 0.00000 0.00000 -0.00000 -0.00000 1.64417 D18 -0.49341 0.00000 0.00000 -0.00000 -0.00000 -0.49341 D19 -2.54400 -0.00000 0.00000 -0.00000 -0.00000 -2.54400 D20 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D21 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D23 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D28 0.01033 -0.00000 0.00000 -0.00000 -0.00000 0.01033 D29 3.14081 -0.00000 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0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D87 -3.11500 -0.00000 0.00000 -0.00000 -0.00000 -3.11500 D88 0.01678 -0.00000 0.00000 -0.00000 -0.00000 0.01678 D89 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D90 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D91 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D92 -3.12998 -0.00000 0.00000 -0.00000 -0.00000 -3.12998 D93 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D94 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D95 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D97 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D98 -3.13378 -0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D100 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 -0.00000 0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.493189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905004 8.064244 6.675674 2 9 0 -1.752084 11.004204 3.035857 3 9 0 2.296309 9.258787 -0.100035 4 8 0 1.182296 8.323102 4.443765 5 7 0 1.088877 11.261545 5.002158 6 7 0 2.345388 11.047020 5.440342 7 7 0 2.230188 12.965965 4.247759 8 7 0 -0.469177 7.321272 6.504811 9 7 0 3.560778 4.031880 12.060186 10 6 0 2.985829 12.095753 4.963097 11 6 0 1.043375 12.403340 4.290509 12 6 0 0.041210 10.303143 5.229384 13 6 0 0.060701 9.131443 4.219258 14 6 0 -1.251243 8.299386 4.378403 15 6 0 -1.236371 7.070980 3.468120 16 6 0 -1.416650 7.872525 5.805723 17 6 0 -2.172771 7.350914 8.051038 18 6 0 -0.872589 7.022494 7.785896 19 6 0 2.813053 4.542586 11.337332 20 6 0 0.073904 6.393683 8.712180 21 6 0 -0.174368 6.353306 10.086972 22 6 0 0.717535 5.746425 10.949451 23 6 0 1.888255 5.170120 10.448216 24 6 0 2.150206 5.213609 9.076949 25 6 0 1.249512 5.820121 8.221401 26 6 0 0.169079 9.642183 2.794994 27 6 0 1.207089 9.216998 1.972979 28 6 0 1.289284 9.684019 0.674067 29 6 0 0.369475 10.570376 0.144972 30 6 0 -0.666695 11.007048 0.957913 31 6 0 -0.744667 10.537907 2.253330 32 1 0 4.037247 12.242210 5.144322 33 1 0 0.133767 12.770099 3.844099 34 1 0 1.064419 7.914940 5.314798 35 1 0 -2.087820 8.945210 4.109638 36 1 0 -2.732584 7.191837 8.956065 37 1 0 -1.064074 6.817143 10.490088 38 1 0 0.522144 5.721124 12.011688 39 1 0 3.056770 4.769721 8.691774 40 1 0 1.444461 5.849724 7.159632 41 1 0 1.945712 8.532840 2.358649 42 1 0 0.472459 10.911539 -0.874150 43 1 0 -1.409206 11.707140 0.604466 44 1 0 -0.910989 10.826166 5.183066 45 1 0 0.174140 9.901052 6.231360 46 1 0 -0.369860 6.454999 3.699069 47 1 0 -2.138627 6.478000 3.608782 48 1 0 -1.178047 7.372888 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818803 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664167 4.216764 4.771021 0.000000 5 N 5.382795 3.464625 5.612603 2.992487 0.000000 6 N 6.163571 4.751069 5.822024 3.125008 1.347904 7 N 7.502789 4.601706 5.714092 4.763682 2.185579 8 N 2.552343 5.219529 7.417943 2.824702 4.495693 9 N 9.330555 12.580871 13.296255 9.059892 10.401640 10 C 7.340838 5.230062 5.844581 4.213707 2.072644 11 C 6.332967 3.368431 5.543910 4.085478 1.346184 12 C 3.972984 2.918725 5.880379 2.416575 1.437975 13 C 3.996036 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749575 3.990371 5.477049 2.893034 5.031987 16 C 1.734580 4.194292 7.112367 2.968581 4.290552 17 C 1.713660 6.218967 9.489608 5.021359 5.935238 18 C 2.539399 6.260224 8.788107 4.133277 5.437472 19 C 8.174918 11.467670 12.382364 8.029504 9.394233 20 C 3.976433 7.537359 9.529063 4.813581 6.204072 21 C 4.692614 8.592919 10.877553 6.129145 7.179271 22 C 6.063022 9.816732 11.701297 7.012790 8.119405 23 C 6.751545 10.110968 11.320305 6.818586 8.209995 24 C 6.280715 9.233290 10.030047 5.663232 7.369387 25 C 4.968436 7.923015 9.064574 4.532105 6.324431 26 C 5.196110 2.367273 3.612935 2.342014 2.887895 27 C 6.352440 3.616700 2.342122 2.627631 3.656511 28 C 7.499001 4.070732 1.339461 4.009259 4.610979 29 C 7.723535 3.611985 2.343712 4.918388 4.958580 30 C 6.809032 2.344339 3.599315 4.772158 4.416189 31 C 5.508466 1.358186 4.052408 3.662861 3.382542 32 H 8.245926 6.284476 6.279726 4.899075 3.110434 33 H 6.276705 2.707042 5.706320 4.608122 2.128161 34 H 4.198880 4.761283 5.713484 0.969118 3.361266 35 H 2.833449 2.346312 6.086072 3.345492 4.031551 36 H 2.447652 7.109457 10.562906 6.080041 6.841013 37 H 4.415205 8.577319 11.375610 6.623603 7.382769 38 H 6.760813 10.660609 12.741921 8.029916 8.952706 39 H 7.103611 9.694496 9.900804 5.846859 7.722024 40 H 4.904707 7.334309 8.065365 3.682698 5.836861 41 H 6.510432 4.498882 2.587479 2.230359 3.894630 42 H 8.747239 4.499481 2.580169 5.956852 5.918909 43 H 7.236552 2.554084 4.496844 5.736533 5.077270 44 H 3.719165 2.312930 6.376096 3.345704 2.054689 45 H 3.612812 3.890826 6.708403 2.588784 2.049054 46 H 4.228097 4.800590 5.422442 2.540388 5.189301 47 H 3.536853 4.578666 6.415354 3.889747 5.936378 48 H 4.640886 3.726989 4.690212 3.248680 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651572 0.000000 9 N 9.721712 11.942460 7.610704 0.000000 10 C 1.318245 1.356455 6.091767 10.757569 0.000000 11 C 2.203851 1.314115 5.746161 11.695578 2.078488 12 C 2.430450 3.584108 3.283103 9.918465 3.457620 13 C 3.221843 4.405796 2.963317 9.986803 4.230461 14 C 4.648973 5.823605 2.467782 10.018829 5.719007 15 C 5.703293 6.883002 3.142090 10.299144 6.731291 16 C 4.935975 6.455215 1.300119 8.868126 6.158530 17 C 6.394582 8.085776 2.300854 7.743567 7.658983 18 C 5.661608 7.580929 1.375931 6.846026 6.970907 19 C 8.792090 11.025202 6.468955 1.158634 9.884890 20 C 6.125202 8.232587 2.455165 5.380107 7.419469 21 C 7.069037 9.143607 3.722330 4.820157 8.319653 22 C 7.816424 9.966070 4.862433 3.501061 9.016405 23 C 7.734709 9.966834 5.073005 2.586768 8.902561 24 C 6.876895 9.133810 4.233120 3.505125 8.061386 25 C 6.021271 8.234965 2.855525 4.824524 7.281133 26 C 3.702398 4.172076 4.422301 11.350018 4.319115 27 C 4.082562 4.502899 5.190487 11.583482 4.515745 28 C 5.068581 4.942443 6.532407 12.913174 5.204854 29 C 5.672069 5.102348 7.190798 13.960970 5.690906 30 C 5.400594 4.801289 6.662736 13.776247 5.528807 31 C 4.468185 4.327005 5.338326 12.531547 4.866859 32 H 2.092486 2.143154 6.809878 10.745498 1.076927 33 H 3.226183 2.143895 6.093657 12.474172 3.137061 34 H 3.386232 5.292489 2.029899 8.173752 4.614619 35 H 5.083474 5.901757 3.315725 10.920562 6.032929 36 H 7.280695 8.951971 3.338923 7.695928 8.525985 37 H 7.417292 9.360921 4.060847 5.622469 8.649454 38 H 8.652859 10.755636 5.819697 3.476952 9.817753 39 H 7.105093 9.360070 4.870885 3.484915 8.220633 40 H 5.547928 7.728988 2.501250 5.639041 6.798048 41 H 3.997209 4.827241 4.948762 10.816048 4.534242 42 H 6.587794 5.791738 8.259889 14.972123 6.464739 43 H 6.157795 5.301265 7.411719 14.657554 6.202017 44 H 3.273982 3.914145 3.771802 10.651470 4.104318 45 H 2.579392 4.189951 2.672808 8.938216 3.785604 46 H 5.611707 7.032352 2.938108 9.551424 6.684050 47 H 6.658599 7.847835 3.447485 10.482984 7.723559 48 H 5.917151 6.798896 4.142328 11.246178 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892305 2.506853 1.498937 2.477774 17 C 7.071929 4.645331 4.779249 3.903468 4.685974 18 C 6.696429 4.258338 4.247305 3.658530 4.333345 19 C 10.704248 8.841614 8.905056 8.891497 9.204081 20 C 7.523764 5.235915 5.261354 4.916232 5.447542 21 C 8.466687 6.264490 6.496412 6.126552 6.741817 22 C 9.421369 7.344403 7.562095 7.319315 7.844903 23 C 9.536805 7.549550 7.604733 7.516075 7.880248 24 C 8.707888 6.719745 6.581232 6.570252 6.810117 25 C 7.670279 5.523554 5.328722 5.212404 5.507989 26 C 3.259593 2.525762 1.516947 2.515473 3.006572 27 C 3.943416 3.625350 2.523350 3.559702 3.579293 28 C 4.531428 4.763604 3.792511 4.700382 4.584064 29 C 4.582508 5.102002 4.331937 5.070115 5.086043 30 C 3.997521 4.386580 3.831889 4.401464 4.703010 31 C 3.290446 3.087007 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830805 3.658674 4.710733 5.873551 34 H 4.603841 2.599570 1.920296 2.527236 3.068570 35 H 4.668593 2.762351 2.159361 1.090497 2.156212 36 H 7.948902 5.591270 5.831110 4.937208 5.689534 37 H 8.607073 6.406938 6.778231 6.291643 7.028667 38 H 10.224495 8.199136 8.518519 8.249810 8.826496 39 H 9.038641 7.190306 6.928524 7.044337 7.142368 40 H 7.165377 5.052515 4.618470 4.582891 4.722879 41 H 4.418945 3.873270 2.715411 3.788723 3.673365 42 H 5.406027 6.148923 5.411201 6.114230 6.043617 43 H 4.481826 5.046265 4.675635 5.087273 5.452006 44 H 2.665272 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142459 4.161617 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221483 0.000000 21 C 4.709605 3.022227 2.496052 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712921 1.397101 26 C 3.835455 6.193559 5.732098 10.294077 6.750918 27 C 4.835446 7.200592 6.552169 10.588690 7.394055 28 C 6.077621 8.476374 7.895285 11.935720 8.770104 29 C 6.520180 8.906954 8.515510 12.945047 9.535679 30 C 5.821420 8.120838 7.908250 12.713388 9.053192 31 C 4.491694 6.768295 6.556201 11.450778 7.717603 32 H 7.019729 8.422476 7.637398 9.956718 7.914731 33 H 5.498908 7.237819 7.041696 11.446356 8.022498 34 H 2.529528 4.276042 3.264167 7.120492 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927952 37 H 4.814709 2.731864 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397059 39 H 6.161832 5.866958 4.619032 2.666451 3.396344 40 H 3.756428 4.016534 2.671388 4.586374 2.141196 41 H 4.860433 7.124755 6.299125 9.863627 6.960388 42 H 7.577931 9.966658 9.588025 13.970047 10.605074 43 H 6.461997 8.660899 8.591089 13.577655 9.806501 44 H 3.060619 4.679181 4.609135 9.551275 5.750788 45 H 2.612796 3.914387 3.434869 7.857987 4.297226 46 H 2.746478 4.795080 4.156554 8.493015 5.033087 47 H 2.700463 4.527338 4.398591 9.380588 5.563009 48 H 3.426835 5.714410 5.382093 10.168013 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006722 9.053889 9.029215 7.937259 6.724685 27 C 8.714702 9.636472 9.416521 8.208714 7.112198 28 C 10.091516 11.018850 10.782766 9.556891 8.479006 29 C 10.813085 11.837585 11.731424 10.566275 9.411063 30 C 10.258626 11.376339 11.430808 10.364247 9.128764 31 C 8.899554 10.035878 10.144041 9.126347 7.864612 32 H 8.766224 9.322835 9.097468 8.272104 7.647426 33 H 8.957881 10.007938 10.220190 9.410063 8.289020 34 H 5.171744 6.047487 5.879177 4.757090 3.587599 35 H 6.790271 8.055140 8.380814 7.520631 6.149029 36 H 2.920026 4.238646 5.259849 5.269691 4.275327 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304943 9.114516 8.760838 7.496310 6.497338 42 H 11.888737 12.904883 12.773580 11.589029 10.452531 43 H 10.959301 12.127319 12.268060 11.252481 9.987166 44 H 6.678127 7.855384 8.218786 7.485588 6.241773 45 H 5.251067 6.310039 6.565195 5.828751 4.665907 46 H 6.391702 7.365633 7.231942 6.067402 4.845299 47 H 6.770583 7.910644 8.043892 7.063542 5.760950 48 H 7.795471 8.883884 8.868135 7.746136 6.474178 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219407 5.217194 5.837707 6.421922 6.417065 33 H 3.299352 4.156637 4.572550 4.310206 3.475508 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936447 4.873789 4.939438 4.025438 36 H 7.237585 8.269570 9.538232 9.933411 9.099130 37 H 8.289511 9.135570 10.493405 11.097894 10.419960 38 H 10.022315 10.652040 12.034728 12.820199 12.310169 39 H 8.176287 8.266910 9.568592 10.673190 10.610422 40 H 5.921098 6.188396 7.535811 8.523239 8.337643 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204556 4.236073 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356479 3.618673 4.725459 5.487673 5.321955 47 H 3.999977 4.622962 5.535493 5.919130 5.450318 48 H 2.664986 3.048436 3.806707 4.220466 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252812 5.157677 0.000000 35 H 2.790452 7.032584 4.431223 3.528523 0.000000 36 H 7.750784 9.266405 8.091055 5.310267 5.194024 37 H 9.043798 9.166900 9.002315 5.702567 6.803445 38 H 10.955900 10.101546 10.795758 7.067901 8.924630 39 H 9.443328 8.329697 9.800507 5.026513 8.055897 40 H 7.130437 7.186647 7.784746 2.795167 5.600134 41 H 3.357011 5.088607 4.841907 3.145996 4.416491 42 H 3.376704 7.120422 5.082404 6.901674 5.937982 43 H 2.127786 7.110587 3.742442 6.533516 4.513869 44 H 2.948577 5.147012 2.581322 3.520629 2.464786 45 H 4.132131 4.646103 3.732569 2.361636 3.245274 46 H 4.347502 7.416412 6.336810 2.607521 3.053049 47 H 4.501468 8.586351 6.694001 3.903177 2.518047 48 H 3.199104 7.636113 5.733033 3.698606 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740901 4.280255 4.940613 2.472531 0.000000 41 H 8.198209 8.838706 10.154479 7.450100 5.522662 42 H 10.988248 12.176654 13.892001 11.657937 9.545072 43 H 9.585848 11.034342 13.026404 11.553237 9.242453 44 H 5.546357 6.652833 8.645542 8.045786 5.849780 45 H 4.817977 5.401892 7.141785 6.379165 4.346109 46 H 5.810456 6.836009 8.392489 6.285623 3.953936 47 H 5.427318 6.972952 8.846547 7.466403 5.083481 48 H 6.717020 8.086099 9.876456 7.999764 5.623575 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213781 4.689127 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387627 6.440852 6.183995 4.647813 4.310883 47 H 4.739939 6.824274 6.074691 4.784559 4.893270 48 H 3.332809 5.111110 4.706333 4.428246 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116227676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718201839 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000009 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000381 -0.000001668 -0.000001685 2 9 0.000000074 -0.000000577 -0.000000678 3 9 0.000002417 0.000001720 0.000001072 4 8 0.000000612 0.000000574 0.000000316 5 7 -0.000001016 0.000000385 0.000000757 6 7 -0.000001131 0.000000950 0.000001375 7 7 -0.000001408 0.000001054 0.000001622 8 7 0.000000040 -0.000000494 -0.000000666 9 7 -0.000001184 0.000000453 0.000000941 10 6 -0.000001379 0.000001247 0.000001838 11 6 -0.000001193 0.000000496 0.000000931 12 6 -0.000000692 -0.000000092 0.000000157 13 6 0.000000298 0.000000052 -0.000000077 14 6 0.000000650 -0.000000515 -0.000000802 15 6 0.000001620 -0.000000407 -0.000000979 16 6 0.000000129 -0.000000861 -0.000000953 17 6 -0.000000825 -0.000001476 -0.000001406 18 6 -0.000000487 -0.000000910 -0.000000839 19 6 -0.000001560 0.000000526 0.000000214 20 6 -0.000000597 -0.000000613 -0.000000397 21 6 -0.000001230 -0.000000968 -0.000000415 22 6 -0.000001112 -0.000000796 -0.000000350 23 6 -0.000000839 -0.000000107 0.000000356 24 6 -0.000000340 0.000000224 0.000000791 25 6 -0.000000005 -0.000000104 0.000000083 26 6 0.000000819 0.000000324 0.000000078 27 6 0.000001395 0.000000920 0.000000550 28 6 0.000001839 0.000001148 0.000000653 29 6 0.000001694 0.000000819 0.000000314 30 6 0.000001068 0.000000226 -0.000000094 31 6 0.000000690 -0.000000006 -0.000000233 32 1 -0.000001511 0.000001728 0.000002386 33 1 -0.000001106 0.000000141 0.000000534 34 1 0.000000342 0.000000303 0.000000360 35 1 0.000000487 -0.000000912 -0.000001117 36 1 -0.000001115 -0.000001907 -0.000001691 37 1 -0.000001720 -0.000001351 -0.000000966 38 1 -0.000001972 -0.000000850 -0.000000442 39 1 -0.000000007 0.000000782 0.000000770 40 1 0.000000343 0.000000241 0.000000112 41 1 0.000001525 0.000001199 0.000000795 42 1 0.000002050 0.000001013 0.000000420 43 1 0.000000958 -0.000000063 -0.000000384 44 1 -0.000000905 -0.000000524 -0.000000283 45 1 -0.000000999 -0.000000182 0.000000131 46 1 0.000001809 -0.000000064 -0.000000655 47 1 0.000001838 -0.000000841 -0.000001534 48 1 0.000002019 -0.000000235 -0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000633 RMS 0.000000066 Search for a local minimum. Step number 54 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 54 DE= -4.59D-11 DEPred=-2.49D-12 R= 1.84D+01 Trust test= 1.84D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00002 0.00025 0.00105 0.00242 0.00533 Eigenvalues --- 0.00745 0.00903 0.00995 0.01366 0.01665 Eigenvalues --- 0.01754 0.01850 0.01858 0.02012 0.02103 Eigenvalues --- 0.02130 0.02159 0.02168 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02242 0.02253 0.02266 Eigenvalues --- 0.02303 0.02329 0.02368 0.02402 0.02498 Eigenvalues --- 0.02569 0.03565 0.03900 0.04447 0.04627 Eigenvalues --- 0.04859 0.05015 0.05238 0.05470 0.05611 Eigenvalues --- 0.05637 0.05737 0.05829 0.06866 0.07240 Eigenvalues --- 0.07608 0.08518 0.08833 0.09222 0.12627 Eigenvalues --- 0.14306 0.14692 0.15431 0.15758 0.15901 Eigenvalues --- 0.15943 0.15992 0.16003 0.16022 0.16041 Eigenvalues --- 0.16083 0.16163 0.16303 0.16463 0.17527 Eigenvalues --- 0.19152 0.19349 0.20191 0.20553 0.22022 Eigenvalues --- 0.22372 0.22840 0.22943 0.23195 0.23563 Eigenvalues --- 0.23934 0.24080 0.24534 0.24613 0.24989 Eigenvalues --- 0.25036 0.25310 0.25865 0.26271 0.27036 Eigenvalues --- 0.27645 0.28772 0.29045 0.30135 0.30783 Eigenvalues --- 0.31860 0.33275 0.35721 0.37279 0.37778 Eigenvalues --- 0.39068 0.39423 0.40424 0.41471 0.43252 Eigenvalues --- 0.43623 0.44325 0.45660 0.45944 0.46138 Eigenvalues --- 0.46607 0.47086 0.47205 0.47724 0.47785 Eigenvalues --- 0.48354 0.49013 0.49415 0.49564 0.50083 Eigenvalues --- 0.51217 0.51287 0.52303 0.52814 0.53786 Eigenvalues --- 0.55261 0.56309 0.58401 0.59555 0.61724 Eigenvalues --- 0.62031 0.62701 0.63242 0.64874 0.65886 Eigenvalues --- 0.66360 0.67548 0.67895 0.72227 0.78726 Eigenvalues --- 0.86518 1.37447 2.83805 Eigenvalue 1 is 1.71D-05 Eigenvector: D65 D63 D67 D66 D64 1 -0.37603 -0.37473 -0.33934 -0.31236 -0.31106 D68 D6 D15 D18 D7 1 -0.27568 0.15648 -0.15639 -0.14257 0.14215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.82376663D-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: 0.50057 0.49943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 -0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 -0.00000 0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62573 0.00000 -0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.715684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904988 8.064285 6.675691 2 9 0 -1.752087 11.004197 3.035845 3 9 0 2.296319 9.258780 -0.100030 4 8 0 1.182300 8.323112 4.443773 5 7 0 1.088868 11.261559 5.002154 6 7 0 2.345380 11.047044 5.440342 7 7 0 2.230171 12.965978 4.247742 8 7 0 -0.469176 7.321269 6.504814 9 7 0 3.560764 4.031833 12.060173 10 6 0 2.985816 12.095777 4.963088 11 6 0 1.043361 12.403349 4.290496 12 6 0 0.041207 10.303151 5.229383 13 6 0 0.060703 9.131448 4.219260 14 6 0 -1.251238 8.299389 4.378408 15 6 0 -1.236362 7.070978 3.468131 16 6 0 -1.416644 7.872536 5.805730 17 6 0 -2.172758 7.350951 8.051053 18 6 0 -0.872584 7.022505 7.785903 19 6 0 2.813043 4.542551 11.337322 20 6 0 0.073905 6.393682 8.712184 21 6 0 -0.174372 6.353289 10.086974 22 6 0 0.717527 5.746396 10.949449 23 6 0 1.888250 5.170097 10.448212 24 6 0 2.150206 5.213604 9.076946 25 6 0 1.249514 5.820125 8.221402 26 6 0 0.169081 9.642182 2.794994 27 6 0 1.207095 9.216997 1.972982 28 6 0 1.289290 9.684011 0.674068 29 6 0 0.369479 10.570361 0.144966 30 6 0 -0.666695 11.007034 0.957903 31 6 0 -0.744667 10.537899 2.253323 32 1 0 4.037234 12.242241 5.144313 33 1 0 0.133752 12.770099 3.844083 34 1 0 1.064419 7.914945 5.314803 35 1 0 -2.087817 8.945209 4.109639 36 1 0 -2.732568 7.191890 8.956084 37 1 0 -1.064078 6.817120 10.490094 38 1 0 0.522133 5.721081 12.011684 39 1 0 3.056771 4.769721 8.691769 40 1 0 1.444467 5.849742 7.159634 41 1 0 1.945719 8.532843 2.358657 42 1 0 0.472462 10.911519 -0.874157 43 1 0 -1.409208 11.707120 0.604451 44 1 0 -0.910995 10.826169 5.183067 45 1 0 0.174142 9.901063 6.231359 46 1 0 -0.369847 6.455003 3.699082 47 1 0 -2.138615 6.477994 3.608797 48 1 0 -1.178040 7.372880 2.423923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818790 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664159 4.216765 4.771022 0.000000 5 N 5.382767 3.464626 5.612606 2.992489 0.000000 6 N 6.163546 4.751071 5.822028 3.125013 1.347904 7 N 7.502759 4.601702 5.714089 4.763682 2.185579 8 N 2.552343 5.219537 7.417942 2.824704 4.495706 9 N 9.330556 12.580888 13.296252 9.059896 10.401675 10 C 7.340811 5.230061 5.844581 4.213710 2.072644 11 C 6.332937 3.368428 5.543910 4.085477 1.346184 12 C 3.972958 2.918729 5.880381 2.416574 1.437975 13 C 3.996025 2.862493 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793271 2.434532 3.826174 15 C 3.749589 3.990371 5.477050 2.893034 5.031987 16 C 1.734581 4.194291 7.112366 2.968578 4.290548 17 C 1.713659 6.218961 9.489605 5.021353 5.935221 18 C 2.539398 6.260228 8.788106 4.133275 5.437475 19 C 8.174919 11.467685 12.382360 8.029508 9.394265 20 C 3.976433 7.537368 9.529061 4.813582 6.204087 21 C 4.692614 8.592936 10.877556 6.129150 7.179296 22 C 6.063022 9.816751 11.701299 7.012796 8.119436 23 C 6.751546 10.110982 11.320302 6.818589 8.210022 24 C 6.280717 9.233296 10.030038 5.663230 7.369405 25 C 4.968437 7.923017 9.064566 4.532101 6.324442 26 C 5.196102 2.367273 3.612935 2.342014 2.887897 27 C 6.352436 3.616700 2.342122 2.627632 3.656514 28 C 7.498998 4.070732 1.339461 4.009260 4.610982 29 C 7.723530 3.611985 2.343712 4.918388 4.958583 30 C 6.809025 2.344339 3.599315 4.772159 4.416191 31 C 5.508456 1.358186 4.052408 3.662861 3.382544 32 H 8.245901 6.284475 6.279725 4.899079 3.110435 33 H 6.276674 2.707037 5.706320 4.608121 2.128161 34 H 4.198870 4.761285 5.713482 0.969118 3.361275 35 H 2.833447 2.346312 6.086073 3.345491 4.031549 36 H 2.447650 7.109448 10.562903 6.080034 6.840990 37 H 4.415205 8.577342 11.375618 6.623611 7.382798 38 H 6.760813 10.660632 12.741925 8.029924 8.952743 39 H 7.103612 9.694497 9.900790 5.846854 7.722037 40 H 4.904709 7.334303 8.065352 3.682688 5.836860 41 H 6.510430 4.498883 2.587478 2.230359 3.894632 42 H 8.747235 4.499480 2.580170 5.956853 5.918912 43 H 7.236544 2.554084 4.496843 5.736534 5.077273 44 H 3.719132 2.312940 6.376102 3.345704 2.054689 45 H 3.612786 3.890832 6.708401 2.588779 2.049053 46 H 4.228112 4.800588 5.422440 2.540386 5.189300 47 H 3.536875 4.578667 6.415356 3.889745 5.936378 48 H 4.640896 3.726988 4.690216 3.248683 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789177 6.651585 0.000000 9 N 9.721754 11.942508 7.610704 0.000000 10 C 1.318245 1.356455 6.091782 10.757618 0.000000 11 C 2.203851 1.314114 5.746173 11.695617 2.078487 12 C 2.430451 3.584108 3.283113 9.918488 3.457620 13 C 3.221846 4.405794 2.963322 9.986812 4.230462 14 C 4.648975 5.823602 2.467781 10.018828 5.719007 15 C 5.703296 6.882999 3.142080 10.299126 6.731291 16 C 4.935973 6.455210 1.300119 8.868126 6.158527 17 C 6.394566 8.085758 2.300854 7.743569 7.658967 18 C 5.661613 7.580933 1.375932 6.846026 6.970912 19 C 8.792128 11.025245 6.468954 1.158634 9.884934 20 C 6.125220 8.232606 2.455165 5.380107 7.419489 21 C 7.069065 9.143638 3.722333 4.820157 8.319685 22 C 7.816459 9.966109 4.862435 3.501061 9.016445 23 C 7.734742 9.966870 5.073005 2.586768 8.902599 24 C 6.876918 9.133833 4.233117 3.505125 8.061412 25 C 6.021286 8.234979 2.855521 4.824524 7.281150 26 C 3.702401 4.172072 4.422304 11.350025 4.319115 27 C 4.082566 4.502896 5.190488 11.583484 4.515745 28 C 5.068585 4.942440 6.532408 12.913175 5.204855 29 C 5.672073 5.102345 7.190800 13.960974 5.690906 30 C 5.400597 4.801284 6.662739 13.776256 5.528807 31 C 4.468188 4.327001 5.338331 12.531558 4.866859 32 H 2.092487 2.143154 6.809894 10.745554 1.076928 33 H 3.226183 2.143894 6.093666 12.474207 3.137061 34 H 3.386246 5.292498 2.029899 8.173758 4.614631 35 H 5.083474 5.901752 3.315726 10.920564 6.032926 36 H 7.280673 8.951947 3.338923 7.695932 8.525962 37 H 7.417321 9.360956 4.060853 5.622468 8.649488 38 H 8.652898 10.755684 5.819700 3.476952 9.817799 39 H 7.105113 9.360089 4.870880 3.484915 8.220656 40 H 5.547932 7.728989 2.501242 5.639042 6.798052 41 H 3.997213 4.827239 4.948762 10.816047 4.534243 42 H 6.587798 5.791735 8.259891 14.972127 6.464739 43 H 6.157798 5.301261 7.411723 14.657565 6.202017 44 H 3.273981 3.914146 3.771809 10.651489 4.104318 45 H 2.579390 4.189952 2.672821 8.938240 3.785603 46 H 5.611709 7.032348 2.938097 9.551402 6.684049 47 H 6.658601 7.847832 3.447471 10.482956 7.723559 48 H 5.917157 6.798894 4.142321 11.246163 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702702 2.531726 1.561679 0.000000 15 C 5.857269 3.896298 2.547962 1.528993 0.000000 16 C 5.373622 2.892299 2.506850 1.498936 2.477775 17 C 7.071911 4.645315 4.779242 3.903467 4.685979 18 C 6.696431 4.258339 4.247306 3.658529 4.333341 19 C 10.704283 8.841635 8.905064 8.891496 9.204064 20 C 7.523779 5.235925 5.261359 4.916232 5.447533 21 C 8.466714 6.264509 6.496422 6.126555 6.741809 22 C 9.421403 7.344425 7.562106 7.319316 7.844891 23 C 9.536835 7.549568 7.604740 7.516074 7.880233 24 C 8.707906 6.719755 6.581234 6.570247 6.810102 25 C 7.670290 5.523558 5.328721 5.212400 5.507975 26 C 3.259591 2.525764 1.516947 2.515472 3.006572 27 C 3.943414 3.625351 2.523350 3.559702 3.579294 28 C 4.531428 4.763606 3.792511 4.700383 4.584064 29 C 4.582508 5.102005 4.331937 5.070115 5.086043 30 C 3.997520 4.386583 3.831889 4.401464 4.703009 31 C 3.290444 3.087011 2.547868 3.127863 3.706354 32 H 3.117407 4.442469 5.132792 6.640830 7.573794 33 H 1.077581 2.830805 3.658671 4.710728 5.873546 34 H 4.603848 2.599574 1.920297 2.527232 3.068562 35 H 4.668588 2.762350 2.159360 1.090497 2.156212 36 H 7.948877 5.591250 5.831102 4.937207 5.689542 37 H 8.607105 6.406961 6.778245 6.291650 7.028662 38 H 10.224535 8.199162 8.518533 8.249814 8.826485 39 H 9.038655 7.190312 6.928523 7.044330 7.142350 40 H 7.165375 5.052510 4.618463 4.582883 4.722865 41 H 4.418944 3.873270 2.715411 3.788724 3.673367 42 H 5.406027 6.148926 5.411201 6.114230 6.043616 43 H 4.481826 5.046269 4.675636 5.087272 5.452005 44 H 2.665274 1.087374 2.178348 2.673548 4.141054 45 H 3.283889 1.087797 2.157248 2.833813 4.199325 46 H 6.142455 4.161614 2.760312 2.154088 1.087939 47 H 6.760141 4.691454 3.500069 2.167306 1.088796 48 H 5.807265 4.235995 2.801835 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598855 5.687407 0.000000 20 C 3.585557 2.530010 1.466034 4.221483 0.000000 21 C 4.709608 3.022226 2.496052 3.710362 1.397613 22 C 5.960957 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195602 4.259285 1.428136 2.793350 24 C 5.522064 4.930388 3.751823 2.449279 2.415919 25 C 4.142011 3.752918 2.477635 3.712921 1.397101 26 C 3.835453 6.193554 5.732099 10.294083 6.750922 27 C 4.835445 7.200589 6.552168 10.588691 7.394056 28 C 6.077621 8.476371 7.895285 11.935721 8.770104 29 C 6.520179 8.906951 8.515511 12.945051 9.535681 30 C 5.821419 8.120834 7.908252 12.713397 9.053196 31 C 4.491693 6.768290 6.556203 11.450788 7.717608 32 H 7.019727 8.422461 7.637405 9.956769 7.914753 33 H 5.498901 7.237800 7.041697 11.446387 8.022511 34 H 2.529522 4.276034 3.264164 7.120497 3.851955 35 H 2.116087 4.252484 4.323020 9.779633 5.689178 36 H 3.481331 1.075996 2.203986 6.591138 2.927954 37 H 4.814714 2.731861 2.718731 4.574224 2.152968 38 H 6.848466 5.060189 4.636395 2.663075 3.397058 39 H 6.161828 5.866962 4.619033 2.666452 3.396345 40 H 3.756422 4.016538 2.671388 4.586375 2.141197 41 H 4.860432 7.124753 6.299124 9.863626 6.960388 42 H 7.577930 9.966655 9.588025 13.970050 10.605075 43 H 6.461996 8.660895 8.591091 13.577665 9.806507 44 H 3.060611 4.679159 4.609132 9.551292 5.750794 45 H 2.612792 3.914370 3.434871 7.858009 4.297238 46 H 2.746479 4.795087 4.156550 8.492995 5.033076 47 H 2.700463 4.527346 4.398584 9.380563 5.562994 48 H 3.426836 5.714415 5.382091 10.167999 6.486017 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780411 2.406076 1.382415 0.000000 26 C 8.006732 9.053899 9.029221 7.937259 6.724683 27 C 8.714708 9.636478 9.416522 8.208709 7.112192 28 C 10.091522 11.018856 10.782767 9.556886 8.479000 29 C 10.813093 11.837594 11.731427 10.566271 9.411058 30 C 10.258638 11.376351 11.430815 10.364247 9.128761 31 C 8.899567 10.035892 10.144050 9.126348 7.864611 32 H 8.766258 9.322878 9.097510 8.272135 7.647446 33 H 8.957906 10.007968 10.220216 9.410078 8.289028 34 H 5.171749 6.047493 5.879182 4.757089 3.587596 35 H 6.790277 8.055145 8.380816 7.520628 6.149025 36 H 2.920023 4.238646 5.259853 5.269697 4.275333 37 H 1.081306 2.128750 3.380929 3.860036 3.390232 38 H 2.142268 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147286 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304946 9.114519 8.760837 7.496303 6.497331 42 H 11.888745 12.904891 12.773583 11.589025 10.452525 43 H 10.959315 12.127334 12.268070 11.252482 9.987164 44 H 6.678142 7.855402 8.218800 7.485595 6.241775 45 H 5.251089 6.310063 6.565215 5.828762 4.665913 46 H 6.391691 7.365617 7.231924 6.067384 4.845283 47 H 6.770567 7.910623 8.043869 7.063520 5.760931 48 H 7.795464 8.883874 8.868123 7.746122 6.474166 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398947 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219407 5.217195 5.837707 6.421921 6.417063 33 H 3.299349 4.156636 4.572550 4.310206 3.475507 34 H 3.183460 3.589354 4.971577 5.853323 5.616079 35 H 2.703267 3.936447 4.873790 4.939438 4.025437 36 H 7.237578 8.269565 9.538228 9.933406 9.099123 37 H 8.289525 9.135580 10.493416 11.097908 10.419978 38 H 10.022328 10.652049 12.034737 12.820211 12.310186 39 H 8.176282 8.266901 9.568582 10.673181 10.610417 40 H 5.921089 6.188385 7.535799 8.523227 8.337633 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875984 4.168978 5.145566 5.204566 4.236083 45 H 3.446107 4.434942 5.672227 6.126197 5.453395 46 H 3.356476 3.618671 4.725457 5.487670 5.321952 47 H 3.999978 4.622964 5.535495 5.919132 5.450320 48 H 2.664988 3.048440 3.806710 4.220467 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842018 0.000000 33 H 2.878343 4.148060 0.000000 34 H 4.418748 5.252826 5.157682 0.000000 35 H 2.790452 7.032582 4.431216 3.528520 0.000000 36 H 7.750776 9.266383 8.091029 5.310259 5.194021 37 H 9.043816 9.166935 9.002345 5.702575 6.803455 38 H 10.955918 10.101597 10.795796 7.067909 8.924638 39 H 9.443325 8.329724 9.800518 5.026510 8.055892 40 H 7.130428 7.186654 7.784741 2.795157 5.600126 41 H 3.357011 5.088609 4.841906 3.145995 4.416491 42 H 3.376704 7.120421 5.082404 6.901673 5.937982 43 H 2.127786 7.110586 3.742442 6.533517 4.513868 44 H 2.948586 5.147011 2.581325 3.520630 2.464786 45 H 4.132135 4.646102 3.732571 2.361638 3.245275 46 H 4.347500 7.416413 6.336804 2.607509 3.053048 47 H 4.501469 8.586352 6.693997 3.903166 2.518049 48 H 3.199103 7.636116 5.733029 3.698600 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297280 0.000000 38 H 4.700325 2.456136 0.000000 39 H 6.281180 4.940366 4.283844 0.000000 40 H 4.740909 4.280256 4.940612 2.472530 0.000000 41 H 8.198205 8.838713 10.154484 7.450089 5.522650 42 H 10.988243 12.176668 13.892013 11.657927 9.545060 43 H 9.585841 11.034362 13.026424 11.553233 9.242444 44 H 5.546329 6.652852 8.645565 8.045789 5.849773 45 H 4.817956 5.401918 7.141814 6.379172 4.346104 46 H 5.810466 6.836002 8.392474 6.285603 3.953921 47 H 5.427329 6.972939 8.846525 7.466380 5.083465 48 H 6.717026 8.086097 9.876446 7.999747 5.623562 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521893 0.000000 44 H 4.625738 6.213791 4.689138 0.000000 45 H 4.473068 7.183201 6.118083 1.769819 0.000000 46 H 3.387626 6.440850 6.183992 4.647811 4.310879 47 H 4.739941 6.824276 6.074693 4.784558 4.893268 48 H 3.332814 5.111111 4.706331 4.428249 4.766201 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395157 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115346874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717320950 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000038 0.000006 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000412 -0.000001480 -0.000002066 2 9 0.000000055 -0.000000629 -0.000000484 3 9 0.000002458 0.000001662 0.000001001 4 8 0.000000856 0.000000614 -0.000000256 5 7 -0.000000758 -0.000000156 0.000001172 6 7 -0.000001352 0.000001297 0.000000817 7 7 -0.000000416 0.000001036 0.000002067 8 7 0.000000038 -0.000000395 -0.000000158 9 7 -0.000001379 0.000000618 0.000000757 10 6 -0.000001425 0.000001388 0.000001760 11 6 -0.000001735 0.000000231 0.000000857 12 6 -0.000000623 0.000000432 0.000000110 13 6 0.000000533 0.000000349 0.000000151 14 6 0.000000719 -0.000000729 -0.000000867 15 6 0.000001461 -0.000000528 -0.000000850 16 6 -0.000000382 -0.000001125 -0.000000985 17 6 -0.000000624 -0.000001680 -0.000001479 18 6 -0.000000103 -0.000001018 -0.000000823 19 6 -0.000000841 0.000000054 0.000000874 20 6 -0.000000552 -0.000000404 -0.000000826 21 6 -0.000001423 -0.000000927 -0.000000654 22 6 -0.000001037 -0.000000796 -0.000000172 23 6 -0.000001124 0.000000018 -0.000000124 24 6 -0.000000476 0.000000353 0.000000404 25 6 0.000000071 -0.000000180 0.000000311 26 6 0.000000672 0.000000502 0.000000061 27 6 0.000001518 0.000000788 0.000000515 28 6 0.000001895 0.000001123 0.000000893 29 6 0.000001544 0.000000894 0.000000219 30 6 0.000001003 0.000000172 0.000000096 31 6 0.000000926 0.000000016 -0.000000416 32 1 -0.000001738 0.000001703 0.000002349 33 1 -0.000001302 0.000000219 0.000000378 34 1 0.000000243 0.000000198 0.000000733 35 1 0.000000243 -0.000000753 -0.000001154 36 1 -0.000001199 -0.000001950 -0.000001468 37 1 -0.000001908 -0.000001304 -0.000000890 38 1 -0.000001987 -0.000000854 -0.000000243 39 1 -0.000000029 0.000000772 0.000000850 40 1 0.000000313 0.000000217 0.000000195 41 1 0.000001431 0.000001281 0.000000781 42 1 0.000002111 0.000001001 0.000000395 43 1 0.000000984 -0.000000072 -0.000000349 44 1 -0.000001017 -0.000000657 -0.000000450 45 1 -0.000001017 -0.000000209 0.000000101 46 1 0.000001843 -0.000000106 -0.000000689 47 1 0.000001884 -0.000000773 -0.000001544 48 1 0.000002058 -0.000000214 -0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002458 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000769 RMS 0.000000127 Search for a local minimum. Step number 55 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= 4.37D-11 DEPred=-5.72D-12 R=-7.64D+00 Trust test=-7.64D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00010 0.00175 0.00221 0.00457 0.00651 Eigenvalues --- 0.00726 0.00776 0.01082 0.01191 0.01641 Eigenvalues --- 0.01670 0.01849 0.01857 0.01995 0.02106 Eigenvalues --- 0.02139 0.02160 0.02168 0.02182 0.02192 Eigenvalues --- 0.02209 0.02229 0.02244 0.02258 0.02267 Eigenvalues --- 0.02300 0.02351 0.02358 0.02436 0.02484 Eigenvalues --- 0.02559 0.02892 0.03547 0.04098 0.04705 Eigenvalues --- 0.04737 0.04820 0.05089 0.05407 0.05585 Eigenvalues --- 0.05682 0.05728 0.05846 0.06323 0.07012 Eigenvalues --- 0.07359 0.08285 0.08611 0.08918 0.10646 Eigenvalues --- 0.12980 0.14800 0.14994 0.15606 0.15799 Eigenvalues --- 0.15871 0.15968 0.16000 0.16004 0.16021 Eigenvalues --- 0.16045 0.16094 0.16146 0.16737 0.17172 Eigenvalues --- 0.18870 0.19120 0.20087 0.21159 0.21410 Eigenvalues --- 0.22117 0.22368 0.22738 0.23371 0.23474 Eigenvalues --- 0.23787 0.23984 0.24371 0.24544 0.24786 Eigenvalues --- 0.24972 0.25090 0.25520 0.25978 0.26190 Eigenvalues --- 0.27438 0.28324 0.28925 0.29241 0.30167 Eigenvalues --- 0.31072 0.32546 0.33073 0.36048 0.36477 Eigenvalues --- 0.38011 0.38478 0.39189 0.40700 0.41603 Eigenvalues --- 0.42973 0.43608 0.45179 0.45668 0.46184 Eigenvalues --- 0.46305 0.46572 0.46689 0.47116 0.47919 Eigenvalues --- 0.48000 0.48243 0.49120 0.49582 0.49685 Eigenvalues --- 0.49882 0.50752 0.51404 0.51799 0.53319 Eigenvalues --- 0.53760 0.54740 0.56198 0.58589 0.59600 Eigenvalues --- 0.61685 0.62120 0.62813 0.63428 0.64742 Eigenvalues --- 0.65820 0.66432 0.67726 0.67922 0.71724 Eigenvalues --- 0.78656 0.86694 1.37927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.51990818D-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= 1.04601545D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00022878 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 3.27788 -0.00000 0.00000 -0.00001 -0.00001 3.27787 R2 3.23835 0.00000 0.00000 0.00007 0.00007 3.23841 R3 2.56660 0.00000 0.00000 0.00003 0.00003 2.56663 R4 2.53121 0.00000 0.00000 -0.00001 -0.00001 2.53120 R5 2.64683 0.00000 0.00000 0.00003 0.00003 2.64685 R6 1.83137 0.00000 0.00000 -0.00003 -0.00003 1.83134 R7 2.54717 -0.00000 0.00000 0.00002 0.00002 2.54719 R8 2.54392 0.00000 0.00000 0.00003 0.00003 2.54395 R9 2.71738 -0.00000 0.00000 -0.00002 -0.00002 2.71736 R10 2.49112 -0.00000 0.00000 -0.00005 -0.00005 2.49108 R11 2.56333 -0.00000 0.00000 -0.00002 -0.00002 2.56331 R12 2.48332 0.00000 0.00000 0.00002 0.00002 2.48334 R13 2.45687 0.00000 0.00000 -0.00001 -0.00001 2.45686 R14 2.60013 -0.00000 0.00000 -0.00001 -0.00001 2.60012 R15 2.18950 -0.00000 0.00000 -0.00001 -0.00001 2.18949 R16 2.03510 -0.00000 0.00000 0.00001 0.00001 2.03511 R17 2.03633 0.00000 0.00000 0.00004 0.00004 2.03637 R18 2.92365 -0.00000 0.00000 0.00005 0.00005 2.92370 R19 2.05484 0.00000 0.00000 0.00003 0.00003 2.05487 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95114 0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86661 -0.00000 0.00000 0.00001 0.00001 2.86663 R23 2.88938 0.00000 0.00000 0.00001 0.00001 2.88939 R24 2.83258 0.00000 0.00000 0.00001 0.00001 2.83259 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00001 0.00001 2.05592 R27 2.05753 -0.00000 0.00000 -0.00001 -0.00001 2.05752 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00003 0.00003 2.58325 R30 2.03334 0.00000 0.00000 0.00003 0.00003 2.03337 R31 2.77040 -0.00000 0.00000 0.00001 0.00001 2.77041 R32 2.69879 0.00000 0.00000 -0.00016 -0.00016 2.69863 R33 2.64111 0.00000 0.00000 0.00004 0.00004 2.64114 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00002 -0.00002 2.61004 R36 2.04337 0.00000 0.00000 0.00004 0.00004 2.04341 R37 2.64153 -0.00000 0.00000 -0.00010 -0.00010 2.64143 R38 2.04157 0.00000 0.00000 -0.00001 -0.00001 2.04157 R39 2.63946 -0.00000 0.00000 -0.00013 -0.00013 2.63933 R40 2.61239 -0.00000 0.00000 -0.00004 -0.00004 2.61235 R41 2.04165 -0.00000 0.00000 -0.00003 -0.00003 2.04162 R42 2.04076 -0.00000 0.00000 0.00001 0.00001 2.04077 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62574 -0.00000 0.00000 0.00004 0.00004 2.62577 R45 2.61305 -0.00000 0.00000 -0.00001 -0.00001 2.61304 R46 2.03738 -0.00000 0.00000 -0.00002 -0.00002 2.03736 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00003 0.00003 2.62205 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00001 -0.00001 2.60773 R51 2.04088 -0.00000 0.00000 0.00002 0.00002 2.04090 A1 1.56068 -0.00000 0.00000 -0.00001 -0.00001 1.56066 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00002 -0.00002 1.91594 A4 2.11967 0.00000 0.00000 -0.00001 -0.00001 2.11966 A5 2.24492 0.00000 0.00000 0.00002 0.00002 2.24494 A6 1.78092 0.00000 0.00000 0.00002 0.00002 1.78094 A7 1.78368 0.00000 0.00000 0.00001 0.00001 1.78369 A8 1.95957 0.00000 0.00000 0.00001 0.00001 1.95957 A9 2.01601 -0.00000 0.00000 0.00001 0.00001 2.01603 A10 2.11951 0.00000 0.00000 0.00001 0.00001 2.11952 A11 2.14763 -0.00000 0.00000 -0.00002 -0.00002 2.14761 A12 1.92816 -0.00000 0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 0.00000 0.00000 0.00001 0.00001 2.13675 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00002 -0.00002 1.97403 A16 1.88671 0.00000 0.00000 0.00004 0.00004 1.88675 A17 1.87851 -0.00000 0.00000 0.00001 0.00001 1.87852 A18 1.92570 -0.00000 0.00000 -0.00006 -0.00006 1.92564 A19 1.89643 0.00000 0.00000 -0.00003 -0.00003 1.89641 A20 1.90079 0.00000 0.00000 0.00006 0.00006 1.90085 A21 1.92038 0.00000 0.00000 -0.00001 -0.00001 1.92037 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00001 -0.00001 1.86250 A24 1.90327 0.00000 0.00000 0.00004 0.00004 1.90332 A25 1.93791 -0.00000 0.00000 -0.00001 -0.00001 1.93790 A26 1.91249 0.00000 0.00000 -0.00001 -0.00001 1.91249 A27 1.93822 0.00000 0.00000 0.00002 0.00002 1.93824 A28 1.91927 0.00000 0.00000 0.00004 0.00004 1.91931 A29 1.87950 -0.00000 0.00000 0.00002 0.00002 1.87952 A30 1.91685 -0.00000 0.00000 -0.00010 -0.00010 1.91675 A31 1.91403 0.00000 0.00000 -0.00001 -0.00001 1.91402 A32 1.89514 -0.00000 0.00000 0.00002 0.00002 1.89516 A33 1.91373 0.00000 0.00000 0.00002 0.00002 1.91375 A34 1.93112 -0.00000 0.00000 -0.00003 -0.00003 1.93110 A35 1.92708 -0.00000 0.00000 0.00001 0.00001 1.92710 A36 1.90099 -0.00000 0.00000 0.00001 0.00001 1.90100 A37 1.89441 -0.00000 0.00000 -0.00002 -0.00002 1.89439 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89588 A39 1.98504 0.00000 0.00000 0.00002 0.00002 1.98506 A40 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-0.00296 -0.00000 0.00000 0.00004 0.00004 -0.00293 D121 3.11709 -0.00000 0.00000 0.00005 0.00005 3.11714 D122 0.00082 -0.00000 0.00000 0.00002 0.00002 0.00084 D123 -0.01925 0.00000 0.00000 0.00004 0.00004 -0.01921 D124 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001160 0.000006 NO RMS Displacement 0.000229 0.000004 NO Predicted change in Energy=-1.483897D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905037 8.064313 6.675765 2 9 0 -1.752303 11.004148 3.035636 3 9 0 2.296327 9.258663 -0.099914 4 8 0 1.182327 8.323428 4.443924 5 7 0 1.088783 11.261766 5.002178 6 7 0 2.345206 11.047237 5.440647 7 7 0 2.230425 12.965909 4.247623 8 7 0 -0.469169 7.321442 6.504884 9 7 0 3.560666 4.031553 12.059898 10 6 0 2.985839 12.095752 4.963247 11 6 0 1.043530 12.403427 4.290267 12 6 0 0.041035 10.303456 5.229344 13 6 0 0.060640 9.131638 4.219319 14 6 0 -1.251215 8.299451 4.378478 15 6 0 -1.236157 7.070904 3.468377 16 6 0 -1.416679 7.872650 5.805816 17 6 0 -2.172757 7.350952 8.051130 18 6 0 -0.872551 7.022577 7.785953 19 6 0 2.812958 4.542322 11.337074 20 6 0 0.073958 6.393708 8.712187 21 6 0 -0.174305 6.353223 10.086997 22 6 0 0.717615 5.746238 10.949371 23 6 0 1.888241 5.169927 10.448064 24 6 0 2.150171 5.213498 9.076865 25 6 0 1.249534 5.820114 8.221363 26 6 0 0.169016 9.642260 2.795006 27 6 0 1.207078 9.217056 1.973068 28 6 0 1.289275 9.683944 0.674114 29 6 0 0.369434 10.570187 0.144884 30 6 0 -0.666803 11.006890 0.957747 31 6 0 -0.744786 10.537872 2.253202 32 1 0 4.037245 12.242147 5.144624 33 1 0 0.134025 12.770224 3.843634 34 1 0 1.064371 7.915171 5.314886 35 1 0 -2.087867 8.945123 4.109575 36 1 0 -2.732530 7.191820 8.956192 37 1 0 -1.064011 6.817074 10.490145 38 1 0 0.522240 5.720900 12.011607 39 1 0 3.056687 4.769605 8.691624 40 1 0 1.444453 5.849801 7.159584 41 1 0 1.945731 8.533009 2.358845 42 1 0 0.472476 10.911253 -0.874264 43 1 0 -1.409347 11.706904 0.604191 44 1 0 -0.911162 10.826492 5.182764 45 1 0 0.173796 9.901433 6.231367 46 1 0 -0.369788 6.454850 3.699696 47 1 0 -2.138530 6.478060 3.608834 48 1 0 -1.177445 7.372639 2.424141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818918 0.000000 3 F 8.624992 5.410157 0.000000 4 O 4.664204 4.216822 4.770967 0.000000 5 N 5.382862 3.464884 5.612658 2.992362 0.000000 6 N 6.163473 4.751370 5.822303 3.124881 1.347916 7 N 7.502965 4.602124 5.713939 4.763368 2.185590 8 N 2.552354 5.219621 7.417827 2.824707 4.495720 9 N 9.330453 12.581018 13.295949 9.059787 10.401807 10 C 7.340820 5.230418 5.844664 4.213405 2.072648 11 C 6.333222 3.368793 5.543711 4.085250 1.346199 12 C 3.973064 2.918798 5.880385 2.416598 1.437964 13 C 3.996067 2.862545 4.865204 1.400654 2.491464 14 C 2.840412 3.060997 5.793198 2.434540 3.826213 15 C 3.749581 3.990499 5.476992 2.893022 5.032019 16 C 1.734577 4.194380 7.112320 2.968633 4.290604 17 C 1.713694 6.219148 9.489552 5.021377 5.935336 18 C 2.539435 6.260382 8.787990 4.133267 5.437551 19 C 8.174821 11.467811 12.382063 8.029399 9.394393 20 C 3.976474 7.537548 9.528905 4.813561 6.204194 21 C 4.692679 8.593188 10.877443 6.129146 7.179455 22 C 6.063068 9.816992 11.701119 7.012754 8.119602 23 C 6.751535 10.111171 11.320077 6.818547 8.210196 24 C 6.280729 9.233493 10.029856 5.663262 7.369612 25 C 4.968477 7.923194 9.064384 4.532124 6.324601 26 C 5.196154 2.367300 3.612916 2.342018 2.887972 27 C 6.352453 3.616723 2.342104 2.627606 3.656548 28 C 7.499018 4.070740 1.339454 4.009228 4.611058 29 C 7.723598 3.611999 2.343702 4.918380 4.958734 30 C 6.809125 2.344342 3.599317 4.772178 4.416386 31 C 5.508561 1.358200 4.052394 3.662894 3.382731 32 H 8.245846 6.284850 6.279901 4.898765 3.110445 33 H 6.277138 2.707419 5.705978 4.607958 2.128198 34 H 4.198861 4.761346 5.713383 0.969104 3.361262 35 H 2.833536 2.346387 6.085989 3.345513 4.031709 36 H 2.447723 7.109688 10.562874 6.080066 6.841135 37 H 4.415255 8.577589 11.375526 6.623589 7.382926 38 H 6.760845 10.660878 12.741746 8.029862 8.952892 39 H 7.103586 9.694643 9.900552 5.846865 7.722229 40 H 4.904713 7.334404 8.065131 3.682709 5.836974 41 H 6.510409 4.498893 2.587468 2.230306 3.894572 42 H 8.747320 4.499510 2.580137 5.956833 5.919060 43 H 7.236682 2.554097 4.496851 5.736570 5.077508 44 H 3.719438 2.312842 6.375952 3.345730 2.054716 45 H 3.612716 3.890828 6.708459 2.588859 2.049052 46 H 4.227865 4.800879 5.422783 2.540575 5.189444 47 H 3.536919 4.578559 6.415179 3.889839 5.936397 48 H 4.641044 3.727230 4.689886 3.248391 5.187232 6 7 8 9 10 6 N 0.000000 7 N 2.262252 0.000000 8 N 4.789035 6.651544 0.000000 9 N 9.721710 11.942525 7.610592 0.000000 10 C 1.318220 1.356445 6.091614 10.757517 0.000000 11 C 2.203857 1.314125 5.746247 11.695785 2.078492 12 C 2.430445 3.584112 3.283248 9.918722 3.457601 13 C 3.221863 4.405724 2.963328 9.986777 4.230389 14 C 4.648955 5.823640 2.467732 10.018651 5.718959 15 C 5.703265 6.882986 3.141881 10.298611 6.731195 16 C 4.935902 6.455279 1.300116 8.868005 6.158464 17 C 6.394461 8.085939 2.300860 7.743434 7.658933 18 C 5.661476 7.580992 1.375927 6.845892 6.970792 19 C 8.792074 11.025266 6.468843 1.158631 9.884830 20 C 6.125102 8.232649 2.455171 5.379969 7.419360 21 C 7.068965 9.143776 3.722355 4.820010 8.319613 22 C 7.816373 9.966227 4.862426 3.500907 9.016366 23 C 7.734715 9.966940 5.072974 2.586679 8.902527 24 C 6.876964 9.133888 4.233138 3.504992 8.061366 25 C 6.021270 8.234995 2.855560 4.824379 7.281051 26 C 3.702591 4.172067 4.422293 11.349957 4.319188 27 C 4.082769 4.502748 5.190425 11.583305 4.515756 28 C 5.068866 4.942371 6.532337 12.912971 5.204979 29 C 5.672421 5.102474 7.190772 13.960847 5.691181 30 C 5.400946 4.801559 6.662756 13.776232 5.529144 31 C 4.468480 4.327235 5.338370 12.531576 4.867124 32 H 2.092471 2.143138 6.809656 10.745325 1.076932 33 H 3.226213 2.143919 6.093875 12.474502 3.137082 34 H 3.386176 5.292323 2.029866 8.173687 4.614427 35 H 5.083578 5.901984 3.315725 10.920473 6.033051 36 H 7.280570 8.952187 3.338939 7.695752 8.525954 37 H 7.417174 9.361120 4.060853 5.622356 8.649412 38 H 8.652779 10.755812 5.819675 3.476817 9.817710 39 H 7.105189 9.360088 4.870868 3.484822 8.220598 40 H 5.547922 7.728923 2.501261 5.638924 6.797916 41 H 3.997303 4.826918 4.948664 10.815800 4.534079 42 H 6.588150 5.791868 8.259859 14.971965 6.465027 43 H 6.158177 5.301663 7.411774 14.657601 6.202438 44 H 3.274014 3.914226 3.772099 10.651920 4.104367 45 H 2.579365 4.189985 2.672933 8.938576 3.785597 46 H 5.611784 7.032441 2.937676 9.550592 6.684053 47 H 6.658589 7.847803 3.447487 10.482686 7.723474 48 H 5.917013 6.798774 4.142069 11.245459 6.788798 11 12 13 14 15 11 C 0.000000 12 C 2.509330 0.000000 13 C 3.416974 1.547156 0.000000 14 C 4.702793 2.531782 1.561676 0.000000 15 C 5.857327 3.896359 2.547984 1.528999 0.000000 16 C 5.373775 2.892416 2.506890 1.498944 2.477702 17 C 7.072205 4.645496 4.779297 3.903493 4.685858 18 C 6.696621 4.258528 4.247335 3.658507 4.333129 19 C 10.704454 8.841867 8.905028 8.891321 9.203557 20 C 7.523973 5.236164 5.261397 4.916195 5.447251 21 C 8.467005 6.264784 6.496494 6.126559 6.741567 22 C 9.421680 7.344707 7.562153 7.319278 7.844568 23 C 9.537060 7.549857 7.604771 7.515981 7.879823 24 C 8.708114 6.720086 6.581316 6.570189 6.809722 25 C 7.670460 5.523858 5.328791 5.212353 5.507632 26 C 3.259544 2.525779 1.516954 2.515468 3.006628 27 C 3.943237 3.625363 2.523343 3.559663 3.579290 28 C 4.531285 4.763614 3.792502 4.700344 4.584070 29 C 4.582508 5.102031 4.331951 5.070115 5.086109 30 C 3.997655 4.386615 3.831918 4.401496 4.703128 31 C 3.290594 3.087051 2.547906 3.127907 3.706476 32 H 3.117413 4.442454 5.132723 6.640757 7.573660 33 H 1.077599 2.830862 3.658665 4.710919 5.873709 34 H 4.603772 2.599700 1.920296 2.527147 3.068357 35 H 4.668850 2.762457 2.159378 1.090499 2.156210 36 H 7.949234 5.591452 5.831179 4.937267 5.689452 37 H 8.607413 6.407185 6.778296 6.291658 7.028463 38 H 10.224822 8.199419 8.518565 8.249771 8.826168 39 H 9.038804 7.190623 6.928574 7.044222 7.141904 40 H 7.165453 5.052767 4.618501 4.582790 4.722475 41 H 4.418653 3.873256 2.715380 3.788658 3.673312 42 H 5.406022 6.148950 5.411214 6.114240 6.043695 43 H 4.482065 5.046316 4.675683 5.087336 5.452161 44 H 2.665351 1.087389 2.178338 2.673658 4.141157 45 H 3.283942 1.087796 2.157250 2.833762 4.199283 46 H 6.142622 4.161774 2.760520 2.154115 1.087946 47 H 6.760165 4.691504 3.500074 2.167290 1.088792 48 H 5.807235 4.235982 2.801713 2.164221 1.088540 16 17 18 19 20 16 C 0.000000 17 C 2.425954 0.000000 18 C 2.222530 1.366998 0.000000 19 C 7.718531 6.598726 5.687276 0.000000 20 C 3.585563 2.530028 1.466038 4.221349 0.000000 21 C 4.709635 3.022256 2.496075 3.710229 1.397632 22 C 5.960956 4.396494 3.763627 2.447487 2.416300 23 C 6.306954 5.195562 4.259239 1.428051 2.793301 24 C 5.522071 4.930370 3.751809 2.449144 2.415894 25 C 4.142035 3.752934 2.477649 3.712776 1.397103 26 C 3.835483 6.193612 5.732116 10.294014 6.750938 27 C 4.835441 7.200588 6.552116 10.588513 7.393983 28 C 6.077610 8.476372 7.895228 11.935519 8.770022 29 C 6.520204 8.907015 8.515515 12.944925 9.535668 30 C 5.821474 8.120952 7.908317 12.713371 9.053260 31 C 4.491762 6.768422 6.556291 11.450804 7.717703 32 H 7.019613 8.422333 7.637187 9.956537 7.914505 33 H 5.499188 7.238285 7.042053 11.446689 8.022865 34 H 2.529512 4.276023 3.264133 7.120422 3.851937 35 H 2.116111 4.252581 4.323069 9.779544 5.689222 36 H 3.481359 1.076014 2.204002 6.590970 2.927951 37 H 4.814722 2.731874 2.718739 4.574132 2.152985 38 H 6.848450 5.060183 4.636373 2.662974 3.397027 39 H 6.161799 5.866913 4.618986 2.666359 3.396293 40 H 3.756418 4.016530 2.671376 4.586255 2.141184 41 H 4.860399 7.124697 6.299017 9.863380 6.960251 42 H 7.577961 9.966728 9.588027 13.969894 10.605050 43 H 6.462079 8.661063 8.591203 13.577698 9.806623 44 H 3.060870 4.679585 4.609539 9.551722 5.751249 45 H 2.612789 3.914435 3.435024 7.858339 4.297507 46 H 2.746248 4.794650 4.156029 8.492183 5.032466 47 H 2.700497 4.527373 4.398582 9.380299 5.562952 48 H 3.426801 5.714378 5.381870 10.167320 6.485664 21 22 23 24 25 21 C 0.000000 22 C 1.381174 0.000000 23 C 2.405130 1.397786 0.000000 24 C 2.778943 2.417086 1.396672 0.000000 25 C 2.406680 2.780364 2.406010 1.382394 0.000000 26 C 8.006795 9.053929 9.029219 7.937296 6.724706 27 C 8.714678 9.636399 9.416411 8.208645 7.112118 28 C 10.091489 11.018768 10.782635 9.556792 8.478900 29 C 10.813142 11.837595 11.731372 10.566240 9.411019 30 C 10.258771 11.376451 11.430857 10.364305 9.128807 31 C 8.899724 10.036022 10.144133 9.126452 7.864700 32 H 8.766050 9.322654 9.097307 8.271970 7.647233 33 H 8.958379 10.008419 10.220581 9.410401 8.289324 34 H 5.171754 6.047473 5.879170 4.757151 3.587640 35 H 6.790379 8.055210 8.380810 7.520636 6.149043 36 H 2.920014 4.238629 5.259777 5.269639 4.275323 37 H 1.081325 2.128796 3.380925 3.860024 3.390249 38 H 2.142225 1.080350 2.148067 3.394160 3.860666 39 H 3.859303 3.394480 2.147233 1.080381 2.142549 40 H 3.382833 3.860247 3.387223 2.139834 1.079931 41 H 8.304839 9.114357 8.760655 7.496182 6.497200 42 H 11.888786 12.904877 12.773501 11.588963 10.452462 43 H 10.959510 12.127501 12.268170 11.252587 9.987255 44 H 6.678667 7.855931 8.219292 7.486086 6.242236 45 H 5.251367 6.310384 6.565592 5.829207 4.666311 46 H 6.391099 7.364942 7.231195 6.066720 4.844643 47 H 6.770551 7.910538 8.043703 7.063387 5.760841 48 H 7.795182 8.883467 8.867565 7.745557 6.473665 26 27 28 29 30 26 C 0.000000 27 C 1.390666 0.000000 28 C 2.398938 1.382759 0.000000 29 C 2.815024 2.423812 1.382613 0.000000 30 C 2.436459 2.783129 2.378418 1.387531 0.000000 31 C 1.389499 2.373352 2.712953 2.384855 1.379950 32 H 5.219512 5.217259 5.837911 6.422281 6.417465 33 H 3.299243 4.156376 4.572262 4.310027 3.475488 34 H 3.183440 3.589293 4.971510 5.853287 5.616080 35 H 2.703259 3.936403 4.873739 4.939426 4.025460 36 H 7.237668 8.269589 9.538261 9.933513 9.099292 37 H 8.289583 9.135555 10.493397 11.097975 10.420122 38 H 10.022353 10.651966 12.034650 12.820220 12.310294 39 H 8.176277 8.266793 9.568435 10.673089 10.610417 40 H 5.921066 6.188271 7.535652 8.523128 8.337610 41 H 2.139484 1.078126 2.143341 3.396533 3.861153 42 H 3.894352 3.393706 2.137972 1.079633 2.159483 43 H 3.399067 3.862492 3.373399 2.160359 1.079997 44 H 2.875862 4.168857 5.145412 5.204407 4.235920 45 H 3.446124 4.434992 5.672271 6.126237 5.453413 46 H 3.356837 3.619052 4.725853 5.488090 5.322366 47 H 3.999906 4.622870 5.535352 5.918981 5.450188 48 H 2.664897 3.048162 3.806499 4.220445 3.952069 31 32 33 34 35 31 C 0.000000 32 H 5.842319 0.000000 33 H 2.878399 4.148079 0.000000 34 H 4.418769 5.252589 5.157680 0.000000 35 H 2.790490 7.032687 4.431582 3.528481 0.000000 36 H 7.750953 9.266267 8.091599 5.310254 5.194166 37 H 9.043975 9.166724 9.002854 5.702555 6.803569 38 H 10.956051 10.101356 10.796270 7.067871 8.924706 39 H 9.443377 8.329561 9.800757 5.026556 8.055840 40 H 7.130453 7.186426 7.784920 2.795197 5.600076 41 H 3.357010 5.088487 4.841577 3.145902 4.416424 42 H 3.376712 7.120806 5.082213 6.901626 5.937986 43 H 2.127796 7.111074 3.742545 6.533542 4.513927 44 H 2.948443 5.147064 2.581430 3.520792 2.464937 45 H 4.132148 4.646094 3.732668 2.361842 3.245251 46 H 4.347878 7.416371 6.337073 2.607334 3.053073 47 H 4.501371 8.586242 6.694099 3.903137 2.517878 48 H 3.199236 7.635845 5.733135 3.698174 2.478358 36 37 38 39 40 36 H 0.000000 37 H 2.297260 0.000000 38 H 4.700287 2.456143 0.000000 39 H 6.281095 4.940340 4.283768 0.000000 40 H 4.740887 4.280263 4.940569 2.472502 0.000000 41 H 8.198164 8.838609 10.154314 7.449934 5.522497 42 H 10.988363 12.176736 13.892009 11.657796 9.544933 43 H 9.586069 11.034572 13.026604 11.553274 9.242457 44 H 5.546799 6.653351 8.646086 8.046229 5.850144 45 H 4.818029 5.402095 7.142089 6.379622 4.346479 46 H 5.810027 6.835448 8.391797 6.284912 3.953274 47 H 5.427387 6.972945 8.846444 7.466180 5.083336 48 H 6.717043 8.085910 9.876065 7.999062 5.622971 41 42 43 44 45 41 H 0.000000 42 H 4.275456 0.000000 43 H 4.940544 2.521934 0.000000 44 H 4.625627 6.213633 4.688992 0.000000 45 H 4.473116 7.183241 6.118103 1.769869 0.000000 46 H 3.387957 6.441278 6.184409 4.647992 4.310891 47 H 4.739881 6.824128 6.074570 4.784616 4.893263 48 H 3.332409 5.111116 4.706575 4.428318 4.766091 46 47 48 46 H 0.000000 47 H 1.771226 0.000000 48 H 1.766830 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395118 0.0704338 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3039107696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2641083478 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000248 0.000078 -0.000091 Rot= 1.000000 -0.000003 -0.000004 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872177 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008158 -0.000010256 0.000012657 2 9 0.000010451 -0.000003305 -0.000005448 3 9 0.000008707 0.000001363 -0.000003116 4 8 -0.000008139 0.000009595 -0.000013153 5 7 0.000009683 0.000016904 -0.000002474 6 7 -0.000016144 -0.000025359 -0.000000805 7 7 -0.000018773 0.000001405 -0.000011254 8 7 0.000000787 -0.000009162 0.000002275 9 7 0.000004607 -0.000004645 0.000006457 10 6 0.000013689 0.000020584 0.000009901 11 6 -0.000000401 -0.000000717 0.000004864 12 6 -0.000016319 -0.000013298 -0.000011179 13 6 0.000009880 0.000001597 0.000000949 14 6 -0.000006499 -0.000004237 0.000002675 15 6 0.000008815 0.000002221 -0.000005768 16 6 0.000007068 0.000009392 -0.000006959 17 6 0.000006694 -0.000002441 -0.000003826 18 6 -0.000016024 0.000006814 0.000006010 19 6 0.000038170 -0.000024131 0.000037194 20 6 -0.000007788 -0.000004136 0.000010904 21 6 -0.000010619 0.000010551 -0.000024076 22 6 -0.000048781 0.000022081 0.000020800 23 6 -0.000007971 0.000003343 0.000009840 24 6 0.000015068 0.000000049 -0.000053409 25 6 -0.000021863 0.000015578 -0.000016810 26 6 -0.000009117 0.000008993 -0.000003809 27 6 -0.000005407 0.000007341 0.000004428 28 6 -0.000002245 0.000001868 -0.000003561 29 6 -0.000000891 0.000004200 0.000007683 30 6 0.000007058 0.000000514 -0.000011547 31 6 -0.000001270 -0.000007840 0.000016267 32 1 -0.000004407 0.000000328 0.000002408 33 1 0.000009106 -0.000006946 0.000004596 34 1 0.000000101 -0.000003691 0.000015338 35 1 0.000002569 0.000001565 -0.000000962 36 1 0.000001802 0.000000754 -0.000014988 37 1 0.000011100 -0.000007797 -0.000001730 38 1 0.000001015 -0.000004580 0.000003059 39 1 0.000009748 -0.000005052 0.000000788 40 1 0.000002820 -0.000001770 0.000005235 41 1 0.000006404 -0.000004362 0.000001651 42 1 -0.000001204 0.000001136 0.000000623 43 1 0.000004566 -0.000004315 0.000002265 44 1 0.000009583 -0.000003661 0.000006302 45 1 -0.000003007 0.000002754 0.000001949 46 1 -0.000002024 0.000003978 -0.000000800 47 1 0.000000985 -0.000003550 -0.000001027 48 1 0.000000256 0.000000342 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053409 RMS 0.000011561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068378 RMS 0.000008171 Search for a local minimum. Step number 56 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= 2.72D-08 DEPred=-1.48D-10 R=-1.83D+02 Trust test=-1.83D+02 RLast= 1.46D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00004 0.00190 0.00250 0.00278 0.00552 Eigenvalues --- 0.00686 0.00756 0.01041 0.01498 0.01657 Eigenvalues --- 0.01783 0.01826 0.01836 0.01990 0.02100 Eigenvalues --- 0.02147 0.02160 0.02166 0.02180 0.02188 Eigenvalues --- 0.02211 0.02214 0.02235 0.02258 0.02265 Eigenvalues --- 0.02299 0.02345 0.02397 0.02417 0.02469 Eigenvalues --- 0.02539 0.03504 0.03547 0.04531 0.04715 Eigenvalues --- 0.04771 0.04952 0.05303 0.05473 0.05599 Eigenvalues --- 0.05621 0.05740 0.05791 0.06882 0.07024 Eigenvalues --- 0.07882 0.08184 0.08625 0.09360 0.12404 Eigenvalues --- 0.14249 0.14808 0.14843 0.15722 0.15833 Eigenvalues --- 0.15922 0.15960 0.16003 0.16007 0.16029 Eigenvalues --- 0.16048 0.16082 0.16125 0.16916 0.17358 Eigenvalues --- 0.19048 0.19734 0.20604 0.21366 0.22054 Eigenvalues --- 0.22264 0.22543 0.22868 0.23317 0.23729 Eigenvalues --- 0.23860 0.24344 0.24454 0.24675 0.24934 Eigenvalues --- 0.25075 0.25295 0.25833 0.26058 0.26961 Eigenvalues --- 0.27630 0.28355 0.29374 0.29844 0.30361 Eigenvalues --- 0.31948 0.32941 0.35056 0.36552 0.36940 Eigenvalues --- 0.38237 0.39317 0.40188 0.41010 0.42512 Eigenvalues --- 0.43131 0.43599 0.45033 0.45836 0.46096 Eigenvalues --- 0.46407 0.46650 0.47119 0.47245 0.47832 Eigenvalues --- 0.48175 0.48263 0.48758 0.49501 0.49662 Eigenvalues --- 0.50188 0.50953 0.51433 0.52142 0.53255 Eigenvalues --- 0.53816 0.54680 0.56211 0.58826 0.59581 Eigenvalues --- 0.61666 0.62127 0.62706 0.63377 0.64779 Eigenvalues --- 0.65766 0.66398 0.67494 0.67920 0.71728 Eigenvalues --- 0.78637 0.87554 1.37939 Eigenvalue 1 is 3.66D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.34745 0.33568 0.33085 0.26144 0.24967 D68 D6 D7 D5 D13 1 0.24484 -0.20565 -0.20124 -0.18700 -0.16504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.43160076D-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=T Rises=F RFO-DIIS coefs: 0.00865 0.66027 0.33108 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023565 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00001 -0.00000 0.00001 3.27788 R2 3.23841 -0.00002 -0.00006 0.00000 -0.00006 3.23835 R3 2.56663 -0.00001 -0.00003 0.00000 -0.00003 2.56660 R4 2.53120 0.00001 0.00001 0.00000 0.00001 2.53121 R5 2.64685 -0.00001 -0.00003 -0.00000 -0.00003 2.64683 R6 1.83134 0.00002 0.00003 0.00000 0.00003 1.83137 R7 2.54719 -0.00001 -0.00002 -0.00000 -0.00002 2.54717 R8 2.54395 -0.00001 -0.00003 0.00000 -0.00003 2.54392 R9 2.71736 0.00000 0.00002 -0.00000 0.00002 2.71738 R10 2.49108 0.00002 0.00005 0.00000 0.00005 2.49112 R11 2.56331 0.00001 0.00002 -0.00000 0.00002 2.56333 R12 2.48334 -0.00001 -0.00002 0.00000 -0.00002 2.48332 R13 2.45686 0.00000 0.00001 0.00000 0.00001 2.45687 R14 2.60012 0.00000 0.00001 -0.00000 0.00001 2.60013 R15 2.18949 0.00001 0.00001 -0.00000 0.00001 2.18950 R16 2.03511 -0.00000 -0.00001 -0.00000 -0.00001 2.03510 R17 2.03637 -0.00001 -0.00003 0.00000 -0.00003 2.03633 R18 2.92370 -0.00001 -0.00005 -0.00000 -0.00005 2.92365 R19 2.05487 -0.00001 -0.00003 -0.00000 -0.00003 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95114 -0.00001 0.00001 0.00000 0.00001 2.95115 R22 2.86663 -0.00000 -0.00001 -0.00000 -0.00001 2.86661 R23 2.88939 -0.00000 -0.00001 0.00000 -0.00001 2.88938 R24 2.83259 -0.00000 -0.00001 -0.00000 -0.00001 2.83258 R25 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R26 2.05592 -0.00001 -0.00001 0.00000 -0.00001 2.05591 R27 2.05752 0.00000 0.00001 -0.00000 0.00001 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58325 -0.00002 -0.00003 -0.00000 -0.00003 2.58322 R30 2.03337 -0.00001 -0.00003 0.00000 -0.00003 2.03334 R31 2.77041 -0.00001 -0.00001 -0.00000 -0.00001 2.77040 R32 2.69863 0.00007 0.00016 0.00000 0.00016 2.69879 R33 2.64114 -0.00001 -0.00004 -0.00000 -0.00004 2.64111 R34 2.64014 0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61004 0.00001 0.00002 0.00000 0.00002 2.61006 R36 2.04341 -0.00001 -0.00003 0.00000 -0.00003 2.04337 R37 2.64143 0.00005 0.00010 0.00000 0.00010 2.64153 R38 2.04157 0.00000 0.00001 0.00000 0.00001 2.04157 R39 2.63933 0.00006 0.00013 0.00000 0.00013 2.63946 R40 2.61235 0.00002 0.00004 -0.00000 0.00004 2.61238 R41 2.04162 0.00001 0.00003 -0.00000 0.00003 2.04165 R42 2.04077 -0.00000 -0.00001 0.00000 -0.00001 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62577 -0.00002 -0.00004 -0.00000 -0.00004 2.62573 R45 2.61304 0.00001 0.00001 -0.00000 0.00001 2.61305 R46 2.03736 0.00001 0.00002 -0.00000 0.00002 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62205 -0.00001 -0.00002 -0.00000 -0.00003 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60773 0.00000 0.00001 -0.00000 0.00001 2.60774 R51 2.04090 -0.00001 -0.00002 -0.00000 -0.00002 2.04088 A1 1.56066 0.00000 0.00001 -0.00000 0.00001 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 0.00000 1.86474 A3 1.91594 0.00001 0.00002 0.00000 0.00002 1.91596 A4 2.11966 0.00000 0.00001 0.00000 0.00001 2.11967 A5 2.24494 -0.00001 -0.00002 -0.00000 -0.00002 2.24492 A6 1.78094 -0.00001 -0.00002 0.00000 -0.00002 1.78092 A7 1.78369 -0.00000 -0.00001 0.00000 -0.00001 1.78368 A8 1.95957 -0.00000 -0.00001 -0.00000 -0.00001 1.95957 A9 2.01603 -0.00000 -0.00001 -0.00000 -0.00001 2.01601 A10 2.11952 0.00000 -0.00001 -0.00000 -0.00001 2.11951 A11 2.14761 0.00000 0.00002 0.00000 0.00002 2.14763 A12 1.92815 0.00001 0.00001 -0.00000 0.00001 1.92816 A13 2.13675 -0.00001 -0.00001 0.00000 -0.00001 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97403 -0.00000 0.00002 -0.00000 0.00002 1.97405 A16 1.88675 -0.00000 -0.00004 0.00000 -0.00003 1.88671 A17 1.87852 0.00000 -0.00001 0.00000 -0.00001 1.87851 A18 1.92564 0.00000 0.00006 -0.00000 0.00006 1.92570 A19 1.89641 0.00000 0.00003 0.00000 0.00003 1.89643 A20 1.90085 -0.00000 -0.00006 -0.00000 -0.00006 1.90079 A21 1.92037 0.00000 0.00001 0.00000 0.00001 1.92038 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86250 0.00000 0.00001 -0.00000 0.00001 1.86251 A24 1.90332 -0.00001 -0.00004 -0.00000 -0.00004 1.90328 A25 1.93790 0.00000 0.00001 -0.00000 0.00001 1.93791 A26 1.91249 0.00000 0.00001 -0.00000 0.00001 1.91249 A27 1.93824 -0.00000 -0.00002 0.00000 -0.00002 1.93822 A28 1.91931 -0.00001 -0.00004 -0.00000 -0.00004 1.91927 A29 1.87952 0.00000 -0.00002 -0.00000 -0.00002 1.87950 A30 1.91675 0.00001 0.00009 0.00000 0.00010 1.91685 A31 1.91402 -0.00000 0.00001 0.00000 0.00001 1.91403 A32 1.89516 -0.00000 -0.00002 -0.00000 -0.00002 1.89514 A33 1.91375 -0.00000 -0.00002 0.00000 -0.00002 1.91373 A34 1.93110 0.00000 0.00003 0.00000 0.00003 1.93112 A35 1.92710 -0.00000 -0.00001 -0.00000 -0.00001 1.92708 A36 1.90100 -0.00000 -0.00001 0.00000 -0.00001 1.90099 A37 1.89439 0.00000 0.00002 -0.00000 0.00002 1.89441 A38 1.89588 -0.00000 -0.00000 0.00000 -0.00000 1.89587 A39 1.98506 -0.00001 -0.00002 0.00000 -0.00002 1.98504 A40 2.14222 -0.00001 -0.00006 -0.00000 -0.00006 2.14216 A41 2.15589 0.00001 0.00008 0.00000 0.00008 2.15597 A42 1.92916 0.00000 0.00001 -0.00000 0.00001 1.92917 A43 2.11102 -0.00001 -0.00004 0.00000 -0.00004 2.11098 A44 2.24267 0.00000 0.00003 -0.00000 0.00003 2.24270 A45 1.99027 0.00000 0.00001 0.00000 0.00001 1.99028 A46 2.08533 -0.00000 -0.00001 0.00000 -0.00001 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 0.00000 2.20752 A48 2.11674 -0.00000 -0.00000 -0.00000 -0.00000 2.11673 A49 2.09140 -0.00001 -0.00001 0.00000 -0.00001 2.09139 A50 2.07505 0.00001 0.00001 0.00000 0.00002 2.07506 A51 2.10854 0.00001 0.00004 -0.00000 0.00004 2.10858 A52 2.09493 -0.00000 0.00002 -0.00000 0.00002 2.09496 A53 2.07952 -0.00001 -0.00006 0.00000 -0.00006 2.07946 A54 2.09219 -0.00000 -0.00002 -0.00000 -0.00002 2.09217 A55 2.10300 0.00001 0.00005 0.00000 0.00005 2.10305 A56 2.08796 -0.00000 -0.00004 0.00000 -0.00004 2.08792 A57 2.09467 0.00001 0.00003 -0.00000 0.00003 2.09470 A58 2.09838 0.00001 0.00000 -0.00000 0.00000 2.09839 A59 2.09013 -0.00002 -0.00003 0.00000 -0.00003 2.09010 A60 2.09333 -0.00001 -0.00002 -0.00000 -0.00002 2.09331 A61 2.08819 -0.00000 -0.00003 -0.00000 -0.00003 2.08816 A62 2.10166 0.00001 0.00005 0.00000 0.00005 2.10172 A63 2.10708 0.00000 0.00001 -0.00000 0.00001 2.10710 A64 2.07830 0.00000 0.00003 -0.00000 0.00003 2.07833 A65 2.09778 -0.00001 -0.00005 0.00000 -0.00004 2.09773 A66 2.10059 0.00001 0.00001 0.00000 0.00001 2.10060 A67 2.13660 -0.00001 -0.00002 -0.00000 -0.00002 2.13658 A68 2.04600 0.00000 0.00001 0.00000 0.00001 2.04600 A69 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A70 2.08739 0.00000 0.00001 0.00000 0.00001 2.08740 A71 2.10556 -0.00000 -0.00001 0.00000 -0.00001 2.10555 A72 2.07183 0.00000 0.00001 0.00000 0.00001 2.07184 A73 2.07432 0.00000 0.00000 -0.00000 0.00000 2.07433 A74 2.13703 -0.00000 -0.00002 0.00000 -0.00002 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 A76 2.09477 0.00000 0.00002 -0.00000 0.00002 2.09480 A77 2.12335 -0.00000 -0.00003 0.00000 -0.00003 2.12333 A78 2.07738 0.00000 0.00001 -0.00000 0.00001 2.07739 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08147 -0.00000 -0.00001 -0.00000 -0.00001 2.08146 A81 2.07658 -0.00000 0.00000 -0.00000 0.00000 2.07659 A82 2.05561 0.00000 0.00001 0.00000 0.00001 2.05562 A83 2.15072 0.00000 -0.00001 0.00000 -0.00001 2.15071 A84 3.14441 0.00000 0.00001 -0.00000 0.00001 3.14442 A85 3.14253 -0.00000 -0.00003 0.00000 -0.00003 3.14250 D1 -0.00068 0.00000 0.00003 0.00000 0.00003 -0.00065 D2 3.13539 0.00000 0.00006 0.00000 0.00007 3.13545 D3 0.00629 -0.00000 -0.00000 0.00000 -0.00000 0.00628 D4 -3.10944 -0.00000 0.00001 0.00000 0.00001 -3.10944 D5 1.14866 -0.00000 -0.00025 -0.00001 -0.00025 1.14841 D6 -0.95320 0.00000 -0.00020 -0.00001 -0.00021 -0.95341 D7 -3.03048 -0.00000 -0.00022 -0.00001 -0.00022 -3.03070 D8 0.00638 0.00000 0.00006 0.00000 0.00006 0.00644 D9 3.07628 0.00000 0.00013 0.00000 0.00013 3.07641 D10 -0.00872 -0.00000 -0.00002 -0.00000 -0.00002 -0.00874 D11 -3.14103 -0.00000 -0.00006 -0.00000 -0.00006 -3.14110 D12 -3.07201 -0.00000 -0.00009 -0.00000 -0.00010 -3.07211 D13 0.07886 -0.00000 -0.00014 -0.00000 -0.00015 0.07871 D14 -1.41118 -0.00000 0.00006 0.00000 0.00006 -1.41113 D15 2.73448 -0.00000 -0.00001 0.00000 -0.00000 2.73448 D16 0.68380 0.00000 0.00009 0.00000 0.00009 0.68389 D17 1.64402 -0.00000 0.00014 0.00001 0.00015 1.64417 D18 -0.49350 -0.00000 0.00008 0.00001 0.00009 -0.49341 D19 -2.54418 0.00000 0.00018 0.00001 0.00018 -2.54400 D20 -0.00226 -0.00001 -0.00008 -0.00000 -0.00008 -0.00234 D21 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13088 D22 -0.00273 0.00001 0.00008 -0.00000 0.00008 -0.00265 D23 -3.13571 -0.00000 -0.00001 -0.00000 -0.00001 -3.13572 D24 0.00671 -0.00000 -0.00003 0.00000 -0.00003 0.00668 D25 3.13848 -0.00000 0.00002 0.00000 0.00002 3.13850 D26 -0.00515 -0.00000 -0.00006 -0.00000 -0.00006 -0.00521 D27 -3.14117 -0.00000 -0.00008 -0.00000 -0.00009 -3.14126 D28 0.01027 0.00000 0.00005 0.00000 0.00006 0.01033 D29 3.14073 0.00000 0.00008 0.00000 0.00008 3.14081 D30 1.20634 0.00000 0.00022 -0.00000 0.00022 1.20655 D31 -2.96064 0.00000 0.00020 -0.00000 0.00020 -2.96044 D32 -0.85163 0.00000 0.00019 -0.00000 0.00019 -0.85144 D33 -2.96116 0.00000 0.00023 -0.00000 0.00023 -2.96093 D34 -0.84495 0.00000 0.00021 -0.00000 0.00021 -0.84474 D35 1.26406 -0.00000 0.00020 -0.00000 0.00020 1.26426 D36 -0.87839 0.00000 0.00020 -0.00000 0.00020 -0.87819 D37 1.23782 0.00000 0.00018 -0.00000 0.00018 1.23800 D38 -2.93635 -0.00000 0.00017 -0.00000 0.00017 -2.93618 D39 -0.96027 -0.00000 -0.00008 -0.00000 -0.00008 -0.96035 D40 1.16495 0.00000 -0.00000 0.00000 -0.00000 1.16495 D41 -3.05611 -0.00000 -0.00007 -0.00000 -0.00007 -3.05618 D42 -3.07232 -0.00000 -0.00007 -0.00000 -0.00007 -3.07239 D43 -0.94710 0.00000 0.00001 -0.00000 0.00001 -0.94709 D44 1.11502 -0.00000 -0.00005 -0.00000 -0.00006 1.11497 D45 1.08637 -0.00000 -0.00006 -0.00000 -0.00006 1.08631 D46 -3.07159 0.00000 0.00002 0.00000 0.00002 -3.07157 D47 -1.00946 0.00000 -0.00005 -0.00000 -0.00005 -1.00951 D48 0.06414 0.00000 -0.00004 -0.00000 -0.00004 0.06410 D49 -3.07965 0.00000 -0.00002 0.00000 -0.00002 -3.07967 D50 2.15692 0.00000 -0.00001 0.00000 -0.00001 2.15691 D51 -0.98687 0.00000 0.00000 0.00000 0.00001 -0.98686 D52 -2.02267 -0.00000 -0.00005 -0.00000 -0.00005 -2.02273 D53 1.11672 -0.00000 -0.00004 0.00000 -0.00003 1.11669 D54 1.01151 -0.00000 -0.00034 -0.00000 -0.00034 1.01117 D55 3.10871 -0.00000 -0.00035 0.00000 -0.00034 3.10837 D56 -1.07500 -0.00000 -0.00034 0.00000 -0.00034 -1.07534 D57 -1.11521 0.00000 -0.00034 -0.00000 -0.00034 -1.11555 D58 0.98200 0.00000 -0.00035 -0.00000 -0.00035 0.98165 D59 3.08147 0.00000 -0.00034 -0.00000 -0.00034 3.08112 D60 3.08673 -0.00000 -0.00038 -0.00000 -0.00038 3.08635 D61 -1.09926 -0.00000 -0.00038 0.00000 -0.00038 -1.09964 D62 1.00022 -0.00000 -0.00038 0.00000 -0.00038 0.99984 D63 2.30271 -0.00000 0.00005 0.00000 0.00006 2.30276 D64 -0.84495 -0.00000 0.00008 0.00001 0.00009 -0.84486 D65 -1.84250 -0.00000 0.00006 0.00000 0.00007 -1.84244 D66 1.29302 -0.00000 0.00009 0.00001 0.00010 1.29312 D67 0.25027 0.00000 0.00012 0.00000 0.00012 0.25039 D68 -2.89739 0.00000 0.00015 0.00001 0.00016 -2.89723 D69 -0.01059 -0.00000 -0.00003 -0.00000 -0.00003 -0.01062 D70 -3.14012 -0.00000 -0.00005 0.00000 -0.00005 -3.14018 D71 3.10267 -0.00000 -0.00004 -0.00000 -0.00004 3.10262 D72 -0.02687 -0.00000 -0.00006 -0.00000 -0.00007 -0.02694 D73 2.88014 -0.00000 0.00000 -0.00004 -0.00004 2.88010 D74 -0.26213 0.00000 0.00008 -0.00004 0.00003 -0.26210 D75 -0.27410 -0.00000 0.00003 -0.00004 -0.00002 -0.27412 D76 2.86681 0.00000 0.00010 -0.00005 0.00006 2.86687 D77 3.13001 0.00000 0.00004 -0.00000 0.00004 3.13005 D78 -0.03221 0.00000 0.00005 -0.00000 0.00005 -0.03216 D79 -0.01091 -0.00000 -0.00003 0.00000 -0.00003 -0.01094 D80 3.11006 -0.00000 -0.00002 -0.00000 -0.00002 3.11003 D81 -3.13314 -0.00000 -0.00007 0.00000 -0.00006 -3.13320 D82 0.00080 -0.00000 -0.00006 0.00000 -0.00006 0.00074 D83 0.00779 0.00000 0.00001 0.00000 0.00001 0.00780 D84 -3.14146 0.00000 0.00001 -0.00000 0.00001 -3.14145 D85 0.00611 0.00000 0.00004 -0.00000 0.00004 0.00616 D86 3.13789 0.00000 0.00005 -0.00000 0.00004 3.13793 D87 -3.11503 0.00000 0.00003 0.00000 0.00003 -3.11500 D88 0.01675 0.00000 0.00003 0.00000 0.00003 0.01678 D89 3.14088 -0.00000 -0.00001 -0.00000 -0.00001 3.14087 D90 0.00190 -0.00000 -0.00003 0.00000 -0.00003 0.00188 D91 0.00902 -0.00000 -0.00002 0.00000 -0.00002 0.00900 D92 -3.12995 -0.00000 -0.00003 0.00000 -0.00003 -3.12998 D93 3.13924 -0.00000 -0.00001 0.00000 -0.00001 3.13923 D94 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D95 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13900 0.00000 0.00001 0.00000 0.00001 3.13901 D97 0.00006 0.00000 0.00001 -0.00000 0.00001 0.00007 D98 -3.13379 -0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13926 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D100 0.00541 -0.00000 -0.00001 -0.00000 -0.00001 0.00540 D101 3.13455 0.00000 0.00001 0.00000 0.00001 3.13457 D102 -0.01710 0.00000 0.00003 0.00000 0.00003 -0.01706 D103 -0.00495 -0.00000 -0.00001 -0.00000 -0.00001 -0.00496 D104 3.12658 0.00000 0.00001 -0.00000 0.00001 3.12660 D105 0.03255 0.00000 0.00003 -0.00000 0.00003 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11117 0.00000 0.00005 0.00000 0.00005 -3.11112 D108 0.00484 0.00000 0.00002 0.00000 0.00002 0.00486 D109 -3.13943 -0.00000 -0.00003 -0.00000 -0.00003 -3.13947 D110 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D111 0.01232 -0.00000 -0.00005 0.00000 -0.00005 0.01227 D112 -3.13189 -0.00000 -0.00002 -0.00000 -0.00002 -3.13192 D113 -3.13801 0.00000 0.00003 0.00000 0.00003 -3.13798 D114 -0.00500 0.00000 0.00007 0.00000 0.00007 -0.00493 D115 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13922 0.00000 0.00004 0.00000 0.00004 3.13925 D117 -0.00628 0.00000 0.00001 0.00000 0.00001 -0.00627 D118 3.12993 -0.00000 0.00000 -0.00000 0.00000 3.12993 D119 -3.13914 -0.00000 -0.00003 -0.00000 -0.00003 -3.13917 D120 -0.00293 -0.00000 -0.00004 -0.00000 -0.00004 -0.00296 D121 3.11714 -0.00000 -0.00005 -0.00000 -0.00005 3.11709 D122 0.00084 -0.00000 -0.00002 -0.00000 -0.00002 0.00082 D123 -0.01921 -0.00000 -0.00004 0.00000 -0.00004 -0.01925 D124 -3.13551 -0.00000 -0.00001 -0.00000 -0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001183 0.000006 NO RMS Displacement 0.000236 0.000004 NO Predicted change in Energy=-2.717012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064251 6.675675 2 9 0 -1.752088 11.004196 3.035852 3 9 0 2.296321 9.258798 -0.100029 4 8 0 1.182300 8.323107 4.443767 5 7 0 1.088866 11.261550 5.002161 6 7 0 2.345376 11.047030 5.440348 7 7 0 2.230172 12.965975 4.247765 8 7 0 -0.469175 7.321265 6.504808 9 7 0 3.560772 4.031865 12.060183 10 6 0 2.985814 12.095767 4.963105 11 6 0 1.043361 12.403345 4.290512 12 6 0 0.041203 10.303143 5.229384 13 6 0 0.060702 9.131443 4.219258 14 6 0 -1.251239 8.299381 4.378400 15 6 0 -1.236361 7.070974 3.468118 16 6 0 -1.416647 7.872521 5.805720 17 6 0 -2.172764 7.350924 8.051040 18 6 0 -0.872585 7.022495 7.785895 19 6 0 2.813048 4.542575 11.337329 20 6 0 0.073907 6.393682 8.712178 21 6 0 -0.174347 6.353340 10.086974 22 6 0 0.717554 5.746455 10.949454 23 6 0 1.888253 5.170111 10.448214 24 6 0 2.150186 5.213566 9.076942 25 6 0 1.249494 5.820082 8.221394 26 6 0 0.169081 9.642184 2.794994 27 6 0 1.207095 9.217003 1.972982 28 6 0 1.289292 9.684025 0.674070 29 6 0 0.369480 10.570378 0.144973 30 6 0 -0.666694 11.007046 0.957911 31 6 0 -0.744667 10.537904 2.253328 32 1 0 4.037232 12.242229 5.144333 33 1 0 0.133753 12.770099 3.844098 34 1 0 1.064421 7.914942 5.314799 35 1 0 -2.087819 8.945202 4.109634 36 1 0 -2.732575 7.191852 8.956069 37 1 0 -1.064035 6.817208 10.490093 38 1 0 0.522179 5.721182 12.011694 39 1 0 3.056733 4.769648 8.691764 40 1 0 1.444428 5.849659 7.159621 41 1 0 1.945720 8.532848 2.358653 42 1 0 0.472465 10.911542 -0.874149 43 1 0 -1.409207 11.707135 0.604463 44 1 0 -0.910998 10.826161 5.183063 45 1 0 0.174133 9.901053 6.231360 46 1 0 -0.369849 6.454996 3.699070 47 1 0 -2.138616 6.477992 3.608778 48 1 0 -1.178035 7.372881 2.423912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818795 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664163 4.216764 4.771022 0.000000 5 N 5.382780 3.464624 5.612603 2.992487 0.000000 6 N 6.163557 4.751068 5.822024 3.125009 1.347904 7 N 7.502773 4.601706 5.714092 4.763683 2.185579 8 N 2.552343 5.219531 7.417943 2.824703 4.495697 9 N 9.330554 12.580875 13.296256 9.059894 10.401651 10 C 7.340823 5.230062 5.844581 4.213708 2.072644 11 C 6.332952 3.368430 5.543909 4.085478 1.346184 12 C 3.972970 2.918724 5.880379 2.416575 1.437975 13 C 3.996030 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793272 2.434533 3.826175 15 C 3.749583 3.990372 5.477052 2.893035 5.031987 16 C 1.734580 4.194291 7.112368 2.968580 4.290550 17 C 1.713660 6.218961 9.489607 5.021355 5.935224 18 C 2.539399 6.260222 8.788106 4.133275 5.437467 19 C 8.174917 11.467674 12.382364 8.029506 9.394242 20 C 3.976433 7.537359 9.529062 4.813580 6.204072 21 C 4.692615 8.592907 10.877542 6.129132 7.179245 22 C 6.063022 9.816723 11.701288 7.012780 8.119386 23 C 6.751544 10.110971 11.320305 6.818587 8.210002 24 C 6.280714 9.233304 10.030058 5.663246 7.369420 25 C 4.968435 7.923029 9.064585 4.532121 6.324464 26 C 5.196106 2.367273 3.612935 2.342014 2.887895 27 C 6.352438 3.616700 2.342122 2.627631 3.656511 28 C 7.498999 4.070732 1.339461 4.009259 4.610979 29 C 7.723532 3.611985 2.343712 4.918388 4.958579 30 C 6.809028 2.344339 3.599315 4.772158 4.416188 31 C 5.508460 1.358186 4.052408 3.662861 3.382542 32 H 8.245911 6.284476 6.279727 4.899076 3.110434 33 H 6.276690 2.707041 5.706319 4.608122 2.128161 34 H 4.198876 4.761283 5.713483 0.969119 3.361269 35 H 2.833447 2.346312 6.086073 3.345493 4.031551 36 H 2.447653 7.109451 10.562905 6.080037 6.840997 37 H 4.415206 8.577295 11.375590 6.623580 7.382720 38 H 6.760814 10.660593 12.741905 8.029899 8.952673 39 H 7.103609 9.694518 9.900824 5.846884 7.722076 40 H 4.904705 7.334333 8.065388 3.682733 5.836919 41 H 6.510431 4.498882 2.587479 2.230359 3.894630 42 H 8.747237 4.499481 2.580169 5.956852 5.918908 43 H 7.236546 2.554084 4.496844 5.736533 5.077270 44 H 3.719149 2.312929 6.376095 3.345704 2.054689 45 H 3.612796 3.890825 6.708402 2.588784 2.049054 46 H 4.228103 4.800590 5.422447 2.540389 5.189302 47 H 3.536866 4.578665 6.415357 3.889748 5.936378 48 H 4.640892 3.726990 4.690214 3.248680 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789165 6.651576 0.000000 9 N 9.721725 11.942474 7.610704 0.000000 10 C 1.318245 1.356455 6.091770 10.757583 0.000000 11 C 2.203851 1.314115 5.746165 11.695590 2.078488 12 C 2.430450 3.584108 3.283107 9.918473 3.457620 13 C 3.221844 4.405797 2.963318 9.986806 4.230462 14 C 4.648974 5.823606 2.467781 10.018829 5.719008 15 C 5.703294 6.883003 3.142086 10.299138 6.731292 16 C 4.935973 6.455214 1.300119 8.868125 6.158528 17 C 6.394568 8.085761 2.300854 7.743565 7.658969 18 C 5.661603 7.580924 1.375931 6.846025 6.970902 19 C 8.792101 11.025213 6.468954 1.158634 9.884902 20 C 6.125202 8.232587 2.455164 5.380106 7.419469 21 C 7.069008 9.143578 3.722327 4.820157 8.319623 22 C 7.816402 9.966047 4.862430 3.501061 9.016381 23 C 7.734717 9.966843 5.073005 2.586768 8.902570 24 C 6.876934 9.133848 4.233122 3.505124 8.061427 25 C 6.021309 8.235001 2.855528 4.824523 7.281173 26 C 3.702399 4.172077 4.422302 11.350020 4.319116 27 C 4.082562 4.502900 5.190487 11.583483 4.515746 28 C 5.068581 4.942443 6.532407 12.913175 5.204855 29 C 5.672069 5.102348 7.190799 13.960972 5.690906 30 C 5.400594 4.801289 6.662736 13.776249 5.528807 31 C 4.468185 4.327005 5.338327 12.531550 4.866859 32 H 2.092486 2.143154 6.809881 10.745514 1.076928 33 H 3.226183 2.143895 6.093660 12.474183 3.137061 34 H 3.386235 5.292492 2.029899 8.173754 4.614622 35 H 5.083474 5.901757 3.315726 10.920562 6.032928 36 H 7.280679 8.951953 3.338923 7.695924 8.525967 37 H 7.417237 9.360865 4.060841 5.622469 8.649396 38 H 8.652820 10.755596 5.819694 3.476951 9.817710 39 H 7.105158 9.360134 4.870888 3.484914 8.220702 40 H 5.547998 7.729053 2.501256 5.639041 6.798119 41 H 3.997210 4.827243 4.948762 10.816049 4.534243 42 H 6.587794 5.791738 8.259890 14.972125 6.464739 43 H 6.157794 5.301265 7.411719 14.657557 6.202017 44 H 3.273982 3.914145 3.771806 10.651477 4.104318 45 H 2.579392 4.189951 2.672812 8.938225 3.785603 46 H 5.611709 7.032355 2.938103 9.551416 6.684052 47 H 6.658600 7.847836 3.447482 10.482977 7.723560 48 H 5.917152 6.798897 4.142325 11.246172 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561680 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477774 17 C 7.071916 4.645319 4.779244 3.903468 4.685979 18 C 6.696424 4.258334 4.247303 3.658529 4.333345 19 C 10.704258 8.841621 8.905058 8.891497 9.204075 20 C 7.523764 5.235915 5.261354 4.916231 5.447540 21 C 8.466661 6.264470 6.496399 6.126548 6.741819 22 C 9.421350 7.344389 7.562085 7.319311 7.844904 23 C 9.536813 7.549555 7.604734 7.516074 7.880243 24 C 8.707921 6.719769 6.581246 6.570254 6.810108 25 C 7.670312 5.523579 5.328737 5.212408 5.507980 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943416 3.625349 2.523350 3.559702 3.579295 28 C 4.531427 4.763603 3.792511 4.700383 4.584066 29 C 4.582507 5.102001 4.331937 5.070115 5.086045 30 C 3.997520 4.386579 3.831889 4.401464 4.703012 31 C 3.290446 3.087007 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132791 6.640830 7.573794 33 H 1.077581 2.830805 3.658675 4.710733 5.873551 34 H 4.603843 2.599572 1.920297 2.527236 3.068568 35 H 4.668593 2.762350 2.159362 1.090497 2.156212 36 H 7.948885 5.591257 5.831105 4.937208 5.689540 37 H 8.607023 6.406899 6.778207 6.291635 7.028672 38 H 10.224460 8.199111 8.518503 8.249805 8.826499 39 H 9.038696 7.190345 6.928548 7.044341 7.142355 40 H 7.165434 5.052562 4.618501 4.582898 4.722864 41 H 4.418945 3.873270 2.715411 3.788724 3.673367 42 H 5.406026 6.148922 5.411200 6.114230 6.043619 43 H 4.481825 5.046264 4.675635 5.087273 5.452007 44 H 2.665273 1.087374 2.178346 2.673549 4.141054 45 H 3.283888 1.087797 2.157248 2.833813 4.199326 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500070 2.167306 1.088796 48 H 5.807268 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598851 5.687405 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709603 3.022229 2.496051 3.710362 1.397613 22 C 5.960953 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195598 4.259283 1.428137 2.793348 24 C 5.522068 4.930382 3.751822 2.449279 2.415918 25 C 4.142016 3.752911 2.477635 3.712920 1.397100 26 C 3.835454 6.193555 5.732096 10.294079 6.750917 27 C 4.835446 7.200590 6.552167 10.588691 7.394054 28 C 6.077622 8.476372 7.895284 11.935721 8.770103 29 C 6.520180 8.906952 8.515509 12.945048 9.535678 30 C 5.821419 8.120834 7.908248 12.713391 9.053191 31 C 4.491693 6.768291 6.556200 11.450781 7.717602 32 H 7.019727 8.422461 7.637393 9.956731 7.914730 33 H 5.498907 7.237806 7.041693 11.446366 8.022499 34 H 2.529526 4.276038 3.264164 7.120493 3.851952 35 H 2.116087 4.252484 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591131 2.927951 37 H 4.814704 2.731869 2.718728 4.574226 2.152968 38 H 6.848461 5.060193 4.636395 2.663075 3.397058 39 H 6.161834 5.866954 4.619032 2.666451 3.396344 40 H 3.756431 4.016529 2.671388 4.586374 2.141196 41 H 4.860433 7.124754 6.299123 9.863628 6.960387 42 H 7.577931 9.966656 9.588024 13.970049 10.605073 43 H 6.461996 8.660895 8.591087 13.577657 9.806501 44 H 3.060617 4.679169 4.609131 9.551281 5.750788 45 H 2.612793 3.914373 3.434864 7.857995 4.297226 46 H 2.746477 4.795084 4.156553 8.493008 5.033083 47 H 2.700464 4.527347 4.398593 9.380582 5.563008 48 H 3.426835 5.714415 5.382093 10.168008 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006710 9.053879 9.029217 7.937273 6.724699 27 C 8.714690 9.636462 9.416521 8.208726 7.112210 28 C 10.091505 11.018841 10.782767 9.556903 8.479018 29 C 10.813073 11.837576 11.731425 10.566287 9.411075 30 C 10.258615 11.376329 11.430809 10.364259 9.128776 31 C 8.899542 10.035869 10.144043 9.126360 7.864625 32 H 8.766191 9.322809 9.097478 8.272149 7.647468 33 H 8.957859 10.007921 10.220197 9.410093 8.289050 34 H 5.171731 6.047477 5.879179 4.757104 3.587616 35 H 6.790267 8.055137 8.380814 7.520634 6.149033 36 H 2.920030 4.238649 5.259846 5.269684 4.275321 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304931 9.114506 8.760838 7.496322 6.497350 42 H 11.888725 12.904873 12.773581 11.589041 10.452542 43 H 10.959289 12.127310 12.268062 11.252494 9.987178 44 H 6.678109 7.855371 8.218791 7.485611 6.241796 45 H 5.251044 6.310023 6.565201 5.828778 4.665936 46 H 6.391703 7.365632 7.231935 6.067390 4.845286 47 H 6.770592 7.910649 8.043886 7.063527 5.760934 48 H 7.795471 8.883883 8.868130 7.746128 6.474170 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219408 5.217196 5.837708 6.421922 6.417065 33 H 3.299352 4.156637 4.572549 4.310205 3.475507 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237581 8.269567 9.538230 9.933408 9.099126 37 H 8.289488 9.135548 10.493383 11.097872 10.419938 38 H 10.022299 10.652024 12.034712 12.820183 12.310153 39 H 8.176309 8.266932 9.568614 10.673211 10.610444 40 H 5.921126 6.188422 7.535835 8.523263 8.337667 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875978 4.168973 5.145558 5.204556 4.236072 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356481 3.618677 4.725463 5.487676 5.321957 47 H 3.999977 4.622964 5.535496 5.919132 5.450319 48 H 2.664987 3.048437 3.806709 4.220469 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252816 5.157680 0.000000 35 H 2.790453 7.032584 4.431223 3.528523 0.000000 36 H 7.750779 9.266386 8.091040 5.310262 5.194023 37 H 9.043775 9.166838 9.002270 5.702545 6.803436 38 H 10.955884 10.101499 10.795727 7.067886 8.924625 39 H 9.443351 8.329773 9.800556 5.026537 8.055903 40 H 7.130462 7.186722 7.784797 2.795205 5.600141 41 H 3.357011 5.088609 4.841907 3.145996 4.416492 42 H 3.376704 7.120422 5.082402 6.901673 5.937982 43 H 2.127786 7.110587 3.742440 6.533516 4.513869 44 H 2.948577 5.147012 2.581323 3.520630 2.464785 45 H 4.132131 4.646102 3.732570 2.361638 3.245273 46 H 4.347504 7.416415 6.336811 2.607518 3.053049 47 H 4.501469 8.586353 6.694001 3.903176 2.518047 48 H 3.199105 7.636114 5.733034 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297305 0.000000 38 H 4.700333 2.456139 0.000000 39 H 6.281163 4.940367 4.283844 0.000000 40 H 4.740892 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838685 10.154463 7.450122 5.522689 42 H 10.988246 12.176633 13.891985 11.657958 9.545095 43 H 9.585844 11.034319 13.026388 11.553259 9.242476 44 H 5.546343 6.652796 8.645519 8.045821 5.849820 45 H 4.817962 5.401848 7.141758 6.379208 4.346161 46 H 5.810461 6.836014 8.392491 6.285606 3.953916 47 H 5.427329 6.972968 8.846558 7.466380 5.083453 48 H 6.717026 8.086102 9.876456 7.999753 5.623563 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213781 4.689126 0.000000 45 H 4.473070 7.183199 6.118077 1.769820 0.000000 46 H 3.387631 6.440856 6.183997 4.647813 4.310883 47 H 4.739941 6.824276 6.074692 4.784558 4.893270 48 H 3.332810 5.111113 4.706335 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117242392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719216547 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000303 -0.000077 0.000084 Rot= 1.000000 0.000003 0.000004 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 -0.000001662 -0.000001618 2 9 0.000000075 -0.000000592 -0.000000695 3 9 0.000002381 0.000001723 0.000001095 4 8 0.000000531 0.000000568 0.000000337 5 7 -0.000000891 0.000000495 0.000000696 6 7 -0.000001164 0.000000852 0.000001512 7 7 -0.000001512 0.000001019 0.000001400 8 7 -0.000000080 -0.000000392 -0.000000905 9 7 -0.000001244 0.000000471 0.000000887 10 6 -0.000001333 0.000001275 0.000001915 11 6 -0.000001254 0.000000551 0.000000994 12 6 -0.000000801 -0.000000077 0.000000144 13 6 0.000000296 -0.000000011 -0.000000076 14 6 0.000000628 -0.000000607 -0.000000762 15 6 0.000001709 -0.000000412 -0.000000899 16 6 0.000000280 -0.000000917 -0.000000853 17 6 -0.000000893 -0.000001522 -0.000001309 18 6 -0.000000525 -0.000000848 -0.000000851 19 6 -0.000000982 0.000000146 0.000000757 20 6 -0.000000633 -0.000000623 -0.000000453 21 6 -0.000001359 -0.000000882 -0.000000486 22 6 -0.000001681 -0.000000573 -0.000000123 23 6 -0.000000863 -0.000000082 0.000000341 24 6 -0.000000197 0.000000282 0.000000158 25 6 -0.000000119 -0.000000024 -0.000000090 26 6 0.000000871 0.000000341 0.000000168 27 6 0.000001411 0.000000921 0.000000510 28 6 0.000001857 0.000001153 0.000000583 29 6 0.000001715 0.000000778 0.000000289 30 6 0.000001098 0.000000271 -0.000000175 31 6 0.000000574 -0.000000006 -0.000000148 32 1 -0.000001497 0.000001722 0.000002381 33 1 -0.000001042 0.000000110 0.000000560 34 1 0.000000367 0.000000312 0.000000350 35 1 0.000000483 -0.000000912 -0.000001158 36 1 -0.000001092 -0.000001913 -0.000001731 37 1 -0.000001700 -0.000001400 -0.000000962 38 1 -0.000001958 -0.000000915 -0.000000325 39 1 0.000000122 0.000000754 0.000000801 40 1 0.000000361 0.000000284 0.000000198 41 1 0.000001516 0.000001224 0.000000793 42 1 0.000002056 0.000001001 0.000000457 43 1 0.000000960 -0.000000078 -0.000000387 44 1 -0.000000815 -0.000000565 -0.000000264 45 1 -0.000000980 -0.000000171 0.000000111 46 1 0.000001738 -0.000000015 -0.000000684 47 1 0.000001868 -0.000000821 -0.000001544 48 1 0.000002017 -0.000000230 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002381 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000054 Search for a local minimum. Step number 57 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 53 54 55 56 57 DE= -2.72D-08 DEPred=-2.72D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.46D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00001 0.00015 0.00132 0.00287 0.00419 Eigenvalues --- 0.00563 0.00735 0.00895 0.01041 0.01586 Eigenvalues --- 0.01626 0.01776 0.01857 0.01959 0.02027 Eigenvalues --- 0.02111 0.02150 0.02165 0.02177 0.02189 Eigenvalues --- 0.02195 0.02215 0.02217 0.02243 0.02267 Eigenvalues --- 0.02297 0.02321 0.02359 0.02444 0.02468 Eigenvalues --- 0.02534 0.02944 0.03222 0.04251 0.04722 Eigenvalues --- 0.04776 0.04847 0.05120 0.05369 0.05489 Eigenvalues --- 0.05583 0.05713 0.05936 0.06277 0.06674 Eigenvalues --- 0.07217 0.08133 0.08763 0.09347 0.10165 Eigenvalues --- 0.12843 0.14632 0.14827 0.15088 0.15539 Eigenvalues --- 0.15763 0.15921 0.15980 0.16003 0.16029 Eigenvalues --- 0.16038 0.16076 0.16105 0.16505 0.16778 Eigenvalues --- 0.17585 0.18239 0.19321 0.20617 0.22018 Eigenvalues --- 0.22365 0.22663 0.22838 0.23208 0.23653 Eigenvalues --- 0.23900 0.23965 0.24273 0.24505 0.24802 Eigenvalues --- 0.24998 0.25179 0.25286 0.25689 0.26238 Eigenvalues --- 0.27976 0.28874 0.29491 0.29884 0.30679 Eigenvalues --- 0.32141 0.33335 0.33773 0.35154 0.36566 Eigenvalues --- 0.37627 0.38331 0.38940 0.40589 0.41601 Eigenvalues --- 0.42779 0.43715 0.44054 0.45585 0.45947 Eigenvalues --- 0.46121 0.46752 0.47294 0.47404 0.47693 Eigenvalues --- 0.47988 0.48287 0.49002 0.49448 0.49695 Eigenvalues --- 0.50516 0.50947 0.51423 0.51839 0.53660 Eigenvalues --- 0.54513 0.55008 0.56490 0.58729 0.59544 Eigenvalues --- 0.61597 0.61951 0.62533 0.63397 0.64674 Eigenvalues --- 0.65823 0.66636 0.67258 0.70249 0.71816 Eigenvalues --- 0.78709 0.86856 1.37848 Eigenvalue 1 is 1.44D-05 Eigenvector: D63 D65 D67 D64 D66 1 0.32012 0.28815 0.27962 0.24111 0.20914 D68 D13 D74 D33 D73 1 0.20061 -0.18855 -0.17392 -0.16546 -0.16266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.71984364D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61595 0.04676 -0.66272 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014256 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00001 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 0.00000 2.56660 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 -0.00000 0.00002 0.00002 1.83139 R7 2.54717 0.00000 0.00000 0.00001 0.00001 2.54718 R8 2.54392 -0.00000 0.00000 -0.00001 -0.00001 2.54391 R9 2.71738 0.00000 -0.00000 0.00001 0.00001 2.71739 R10 2.49112 0.00000 -0.00000 0.00001 0.00000 2.49112 R11 2.56333 0.00000 -0.00000 0.00001 0.00001 2.56334 R12 2.48332 -0.00000 0.00000 -0.00002 -0.00002 2.48330 R13 2.45687 -0.00000 -0.00000 -0.00001 -0.00001 2.45686 R14 2.60013 0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00001 -0.00001 2.03633 R18 2.92365 0.00000 0.00000 -0.00001 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00001 -0.00001 2.95113 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00001 0.00001 2.06075 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58321 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 -0.00001 -0.00001 -0.00002 2.69877 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04338 R37 2.64153 0.00000 -0.00000 -0.00000 -0.00001 2.64152 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 -0.00001 0.00000 -0.00000 2.63945 R40 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61239 R41 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00001 0.00001 2.62799 R44 2.62573 0.00000 0.00000 -0.00001 -0.00001 2.62573 R45 2.61305 0.00000 -0.00000 0.00001 0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 0.00001 0.00000 2.03739 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 -0.00000 -0.00000 -0.00000 1.56067 A2 1.86474 0.00000 -0.00000 0.00001 0.00001 1.86475 A3 1.91596 0.00000 -0.00000 0.00001 0.00001 1.91597 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11966 A5 2.24492 -0.00000 0.00000 -0.00001 -0.00001 2.24491 A6 1.78092 -0.00000 0.00000 -0.00002 -0.00001 1.78091 A7 1.78368 -0.00000 0.00000 0.00000 0.00001 1.78369 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 0.00000 -0.00000 0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00001 -0.00000 2.13673 A14 2.21824 -0.00000 0.00000 0.00001 0.00001 2.21825 A15 1.97405 -0.00000 -0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00002 0.00002 1.88673 A17 1.87851 0.00000 0.00000 -0.00003 -0.00003 1.87848 A18 1.92570 -0.00000 -0.00000 -0.00002 -0.00002 1.92568 A19 1.89643 0.00000 -0.00000 0.00003 0.00003 1.89646 A20 1.90079 -0.00000 0.00000 0.00000 0.00001 1.90080 A21 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 -0.00000 0.00000 0.00001 0.00001 1.92720 A23 1.86251 0.00000 -0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 -0.00000 -0.00001 -0.00001 1.93790 A26 1.91249 -0.00000 -0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00002 0.00002 1.91929 A29 1.87950 -0.00000 0.00000 0.00001 0.00001 1.87950 A30 1.91685 -0.00000 -0.00001 -0.00001 -0.00002 1.91683 A31 1.91403 0.00000 -0.00000 -0.00001 -0.00001 1.91402 A32 1.89514 0.00000 0.00000 -0.00000 -0.00000 1.89513 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 -0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92709 A36 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 -0.00000 -0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00001 -0.00001 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 -0.00000 0.00000 -0.00000 2.15597 A42 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 -0.00000 0.00000 2.11098 A44 2.24270 0.00000 -0.00000 0.00000 -0.00000 2.24269 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 -0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 -0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 -0.00000 0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 -0.00000 0.00000 0.00000 2.09496 A53 2.07946 0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 -0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 0.00000 2.08792 A57 2.09470 0.00000 -0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 -0.00000 -0.00000 -0.00000 2.09838 A59 2.09010 -0.00000 0.00000 -0.00000 0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 0.00000 2.08816 A62 2.10172 0.00000 -0.00000 0.00000 -0.00000 2.10171 A63 2.10710 0.00000 -0.00000 -0.00000 -0.00000 2.10709 A64 2.07833 -0.00000 -0.00000 0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 -0.00000 0.00000 2.09773 A66 2.10060 -0.00000 -0.00000 0.00001 0.00001 2.10061 A67 2.13658 0.00000 0.00000 -0.00000 0.00000 2.13658 A68 2.04600 -0.00000 -0.00000 -0.00001 -0.00001 2.04600 A69 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 -0.00000 0.00000 0.00000 2.07184 A73 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 -0.00000 -0.00001 2.09479 A77 2.12333 0.00000 0.00000 0.00001 0.00001 2.12333 A78 2.07739 0.00000 -0.00000 0.00000 0.00000 2.07740 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 0.00000 -0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 -0.00000 0.00000 0.00001 0.00001 2.15072 A84 3.14442 0.00000 -0.00000 -0.00002 -0.00002 3.14440 A85 3.14250 -0.00000 0.00000 -0.00001 -0.00001 3.14250 D1 -0.00065 -0.00000 -0.00000 0.00004 0.00004 -0.00061 D2 3.13545 -0.00000 -0.00000 -0.00002 -0.00002 3.13543 D3 0.00628 0.00000 0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 0.00000 0.00000 -0.00003 -0.00002 -3.10946 D5 1.14841 0.00000 0.00001 -0.00008 -0.00007 1.14834 D6 -0.95341 -0.00000 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-0.00000 -0.00001 -0.00494 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 -0.00000 -0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 -0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 -0.00000 0.00001 0.00001 3.12994 D119 -3.13917 -0.00000 0.00000 -0.00000 0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000633 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-2.792038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905113 8.063997 6.675605 2 9 0 -1.752056 11.004262 3.035901 3 9 0 2.296217 9.258719 -0.100070 4 8 0 1.182250 8.323068 4.443766 5 7 0 1.088952 11.261487 5.002186 6 7 0 2.345401 11.046971 5.440568 7 7 0 2.230380 12.965811 4.247786 8 7 0 -0.469207 7.321282 6.504791 9 7 0 3.560898 4.032124 12.060184 10 6 0 2.985917 12.095657 4.963315 11 6 0 1.043562 12.403212 4.290424 12 6 0 0.041221 10.303141 5.229391 13 6 0 0.060673 9.131440 4.219270 14 6 0 -1.251292 8.299429 4.378409 15 6 0 -1.236483 7.071059 3.468077 16 6 0 -1.416702 7.872496 5.805707 17 6 0 -2.172851 7.350687 8.050963 18 6 0 -0.872623 7.022430 7.785854 19 6 0 2.813133 4.542777 11.337330 20 6 0 0.073906 6.393694 8.712151 21 6 0 -0.174386 6.353291 10.086937 22 6 0 0.717549 5.746472 10.949427 23 6 0 1.888313 5.170251 10.448210 24 6 0 2.150283 5.213763 9.076948 25 6 0 1.249560 5.820215 8.221387 26 6 0 0.169060 9.642190 2.795011 27 6 0 1.207039 9.216967 1.972970 28 6 0 1.289227 9.683989 0.674055 29 6 0 0.369439 10.570378 0.144979 30 6 0 -0.666702 11.007080 0.957941 31 6 0 -0.744664 10.537937 2.253358 32 1 0 4.037315 12.242117 5.144666 33 1 0 0.134018 12.769940 3.843866 34 1 0 1.064408 7.914951 5.314837 35 1 0 -2.087860 8.945288 4.109685 36 1 0 -2.732673 7.191517 8.955967 37 1 0 -1.064130 6.817067 10.490042 38 1 0 0.522144 5.721160 12.011662 39 1 0 3.056885 4.769940 8.691786 40 1 0 1.444522 5.849835 7.159620 41 1 0 1.945644 8.532778 2.358625 42 1 0 0.472420 10.911536 -0.874145 43 1 0 -1.409201 11.707192 0.604511 44 1 0 -0.910957 10.826196 5.183038 45 1 0 0.174124 9.901073 6.231381 46 1 0 -0.370012 6.455013 3.699011 47 1 0 -2.138781 6.478128 3.608697 48 1 0 -1.178125 7.373001 2.423880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818936 0.000000 3 F 8.625020 5.410153 0.000000 4 O 4.664200 4.216756 4.771038 0.000000 5 N 5.383013 3.464645 5.612627 2.992465 0.000000 6 N 6.163712 4.751147 5.822278 3.125089 1.347909 7 N 7.503024 4.601754 5.714080 4.763616 2.185565 8 N 2.552341 5.219505 7.417912 2.824661 4.495653 9 N 9.330541 12.580773 13.296183 9.059800 10.401420 10 C 7.341012 5.230148 5.844807 4.213736 2.072638 11 C 6.333239 3.368437 5.543773 4.085379 1.346180 12 C 3.973183 2.918700 5.880390 2.416577 1.437981 13 C 3.996111 2.862483 4.865239 1.400642 2.491469 14 C 2.840363 3.060917 5.793258 2.434535 3.826176 15 C 3.749466 3.990322 5.476997 2.893055 5.031980 16 C 1.734579 4.194311 7.112354 2.968577 4.290595 17 C 1.713659 6.219045 9.489599 5.021364 5.935382 18 C 2.539396 6.260227 8.788079 4.133245 5.437480 19 C 8.174901 11.467582 12.382302 8.029421 9.394036 20 C 3.976429 7.537326 9.529022 4.813525 6.203996 21 C 4.692608 8.592885 10.877522 6.129099 7.179213 22 C 6.063016 9.816679 11.701259 7.012733 8.119298 23 C 6.751536 10.110899 11.320254 6.818513 8.209830 24 C 6.280710 9.233221 10.029986 5.663148 7.369198 25 C 4.968431 7.922961 9.064516 4.532023 6.324279 26 C 5.196176 2.367267 3.612941 2.342015 2.887897 27 C 6.352473 3.616696 2.342124 2.627642 3.656522 28 C 7.499031 4.070730 1.339460 4.009273 4.611001 29 C 7.723582 3.611984 2.343710 4.918398 4.958608 30 C 6.809105 2.344338 3.599311 4.772161 4.416216 31 C 5.508556 1.358187 4.052405 3.662858 3.382562 32 H 8.246077 6.284584 6.280075 4.899143 3.110432 33 H 6.277019 2.706973 5.705998 4.607965 2.128152 34 H 4.198929 4.761287 5.713517 0.969129 3.361199 35 H 2.833465 2.346305 6.086083 3.345503 4.031559 36 H 2.447654 7.109558 10.562901 6.080049 6.841189 37 H 4.415199 8.577299 11.375591 6.623573 7.382764 38 H 6.760805 10.660555 12.741887 8.029864 8.952611 39 H 7.103606 9.694417 9.900732 5.846764 7.721794 40 H 4.904703 7.334254 8.065294 3.682598 5.836688 41 H 6.510447 4.498880 2.587483 2.230373 3.894637 42 H 8.747282 4.499484 2.580162 5.956862 5.918940 43 H 7.236630 2.554080 4.496841 5.736532 5.077299 44 H 3.719430 2.312866 6.376063 3.345697 2.054707 45 H 3.613017 3.890795 6.708440 2.588820 2.049038 46 H 4.227964 4.800564 5.422413 2.540434 5.189319 47 H 3.536690 4.578595 6.415282 3.889780 5.936378 48 H 4.640811 3.726931 4.690129 3.248682 5.187255 6 7 8 9 10 6 N 0.000000 7 N 2.262278 0.000000 8 N 4.789086 6.651507 0.000000 9 N 9.721359 11.942135 7.610696 0.000000 10 C 1.318247 1.356460 6.091690 10.757171 0.000000 11 C 2.203861 1.314106 5.746121 11.695352 2.078489 12 C 2.430458 3.584101 3.283087 9.918341 3.457622 13 C 3.221926 4.405774 2.963284 9.986718 4.230513 14 C 4.649018 5.823592 2.467778 10.018818 5.719039 15 C 5.703375 6.882963 3.142127 10.299238 6.731344 16 C 4.935994 6.455245 1.300116 8.868114 6.158553 17 C 6.394629 8.085927 2.300851 7.743552 7.659060 18 C 5.661535 7.580919 1.375929 6.846015 6.970846 19 C 8.791764 11.024914 6.468947 1.158636 9.884529 20 C 6.125025 8.232475 2.455164 5.380097 7.419297 21 C 7.068855 9.143522 3.722323 4.820152 8.319483 22 C 7.816183 9.965917 4.862428 3.501057 9.016162 23 C 7.734420 9.966595 5.073005 2.586762 8.902250 24 C 6.876602 9.133535 4.233126 3.505110 8.061063 25 C 6.021031 8.234747 2.855532 4.824511 7.280876 26 C 3.702545 4.172056 4.422270 11.349927 4.319228 27 C 4.082770 4.502870 5.190455 11.583399 4.515908 28 C 5.068813 4.942436 6.532377 12.913093 5.205060 29 C 5.672286 5.102375 7.190770 13.960884 5.691116 30 C 5.400768 4.801333 6.662706 13.776153 5.528982 31 C 4.468324 4.327031 5.338298 12.531452 4.866990 32 H 2.092488 2.143161 6.809794 10.745015 1.076930 33 H 3.226188 2.143887 6.093626 12.474005 3.137060 34 H 3.386193 5.292378 2.029879 8.173648 4.614550 35 H 5.083515 5.901769 3.315716 10.920535 6.032970 36 H 7.280755 8.952169 3.338919 7.695905 8.526086 37 H 7.417155 9.360908 4.060837 5.622467 8.649342 38 H 8.652619 10.755501 5.819690 3.476955 9.817514 39 H 7.104770 9.359730 4.870895 3.484896 8.220260 40 H 5.547697 7.728742 2.501263 5.639029 6.797790 41 H 3.997417 4.827192 4.948730 10.815969 4.534390 42 H 6.588019 5.791774 8.259860 14.972036 6.464963 43 H 6.157952 5.301333 7.411687 14.657455 6.202188 44 H 3.273977 3.914160 3.771816 10.651387 4.104319 45 H 2.579323 4.189923 2.672817 8.938106 3.785547 46 H 5.611823 7.032331 2.938139 9.551526 6.684130 47 H 6.658675 7.847804 3.447571 10.483173 7.723610 48 H 5.917237 6.798828 4.142351 11.246250 6.789069 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.416962 1.547129 0.000000 14 C 4.702673 2.531723 1.561672 0.000000 15 C 5.857193 3.896294 2.547955 1.528992 0.000000 16 C 5.373674 2.892354 2.506862 1.498936 2.477760 17 C 7.072127 4.645467 4.779287 3.903464 4.685918 18 C 6.696463 4.258365 4.247292 3.658524 4.333355 19 C 10.704051 8.841504 8.904978 8.891488 9.204170 20 C 7.523710 5.235881 5.261312 4.916227 5.447592 21 C 8.466670 6.264467 6.496374 6.126538 6.741851 22 C 9.421295 7.344348 7.562044 7.319303 7.844959 23 C 9.536648 7.549461 7.604668 7.516073 7.880335 24 C 8.707688 6.719643 6.581163 6.570260 6.810226 25 C 7.670122 5.523473 5.328659 5.212413 5.508084 26 C 3.259487 2.525749 1.516947 2.515464 3.006540 27 C 3.943282 3.625353 2.523357 3.559692 3.579255 28 C 4.531297 4.763608 3.792519 4.700371 4.584012 29 C 4.582405 5.101999 4.331943 5.070100 5.085981 30 C 3.997453 4.386568 3.831888 4.401445 4.702945 31 C 3.290385 3.086992 2.547864 3.127848 3.706302 32 H 3.117410 4.442475 5.132870 6.640882 7.573886 33 H 1.077577 2.830793 3.658550 4.710657 5.873392 34 H 4.603731 2.599550 1.920311 2.527288 3.068677 35 H 4.668587 2.762335 2.159365 1.090501 2.156209 36 H 7.949152 5.591427 5.831157 4.937205 5.689467 37 H 8.607128 6.406946 6.778207 6.291620 7.028671 38 H 10.224442 8.199087 8.518470 8.249793 8.826542 39 H 9.038380 7.190182 6.928447 7.044353 7.142500 40 H 7.165180 5.052422 4.618401 4.582909 4.722994 41 H 4.418808 3.873282 2.715421 3.788718 3.673342 42 H 5.405929 6.148922 5.411206 6.114214 6.043550 43 H 4.481790 5.046247 4.675630 5.087248 5.451933 44 H 2.665311 1.087372 2.178328 2.673538 4.141028 45 H 3.283890 1.087798 2.157267 2.833828 4.199363 46 H 6.142396 4.161641 2.760329 2.154090 1.087941 47 H 6.760079 4.691458 3.500065 2.167309 1.088798 48 H 5.807142 4.235967 2.801812 2.164210 1.088541 16 17 18 19 20 16 C 0.000000 17 C 2.425948 0.000000 18 C 2.222525 1.366978 0.000000 19 C 7.718638 6.598833 5.687394 0.000000 20 C 3.585552 2.530005 1.466032 4.221471 0.000000 21 C 4.709593 3.022226 2.496049 3.710352 1.397611 22 C 5.960945 4.396477 3.763630 2.447616 2.416315 23 C 6.306987 5.195589 4.259280 1.428128 2.793346 24 C 5.522070 4.930373 3.751821 2.449269 2.415917 25 C 4.142019 3.752904 2.477634 3.712910 1.397100 26 C 3.835460 6.193591 5.732082 10.293996 6.750876 27 C 4.835441 7.200601 6.552145 10.588617 7.394012 28 C 6.077615 8.476382 7.895263 11.935651 8.770064 29 C 6.520177 8.906977 8.515494 12.944973 9.535642 30 C 5.821422 8.120878 7.908239 12.713307 9.053154 31 C 4.491703 6.768346 6.556194 11.450694 7.717565 32 H 7.019749 8.422519 7.637310 9.956282 7.914519 33 H 5.498956 7.238067 7.041766 11.446216 8.022488 34 H 2.529557 4.276052 3.264140 7.120395 3.851890 35 H 2.116088 4.252488 4.323009 9.779606 5.689162 36 H 3.481329 1.075997 2.203983 6.591105 2.927944 37 H 4.814690 2.731871 2.718728 4.574217 2.152967 38 H 6.848449 5.060187 4.636392 2.663069 3.397056 39 H 6.161841 5.866946 4.619032 2.666443 3.396344 40 H 3.756440 4.016521 2.671387 4.586366 2.141197 41 H 4.860424 7.124750 6.299095 9.863559 6.960343 42 H 7.577926 9.966677 9.588007 13.969973 10.605036 43 H 6.461996 8.660944 8.591077 13.577568 9.806462 44 H 3.060693 4.679373 4.609204 9.551205 5.750797 45 H 2.612864 3.914542 3.434917 7.857889 4.297205 46 H 2.746448 4.794991 4.156544 8.493113 5.033129 47 H 2.700465 4.527278 4.398644 9.380768 5.563125 48 H 3.426830 5.714371 5.382100 10.168082 6.486060 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405167 1.397833 0.000000 24 C 2.778972 2.417164 1.396739 0.000000 25 C 2.406671 2.780409 2.406075 1.382415 0.000000 26 C 8.006685 9.053837 9.029149 7.937188 6.724622 27 C 8.714668 9.636427 9.416461 8.208645 7.112134 28 C 10.091484 11.018808 10.782710 9.556827 8.478947 29 C 10.813052 11.837540 11.731365 10.566211 9.411007 30 C 10.258591 11.376288 11.430742 10.364179 9.128707 31 C 8.899519 10.035827 10.143974 9.126277 7.864554 32 H 8.765999 9.322527 9.097092 8.271729 7.647132 33 H 8.957925 10.007927 10.220087 9.409903 8.288897 34 H 5.171685 6.047414 5.879091 4.756998 3.587512 35 H 6.790241 8.055111 8.380797 7.520628 6.149029 36 H 2.920025 4.238640 5.259830 5.269668 4.275308 37 H 1.081308 2.128753 3.380928 3.860035 3.390232 38 H 2.142268 1.080354 2.148092 3.394235 3.860715 39 H 3.859347 3.394562 2.147285 1.080396 2.142610 40 H 3.382826 3.860287 3.387271 2.139821 1.079925 41 H 8.304908 9.114472 8.760780 7.496240 6.497270 42 H 11.888704 12.904838 12.773520 11.588965 10.452474 43 H 10.959262 12.127265 12.267991 11.252411 9.987108 44 H 6.678147 7.855372 8.218738 7.485529 6.241735 45 H 5.251050 6.309990 6.565117 5.828665 4.665843 46 H 6.391729 7.365687 7.232034 6.067520 4.845397 47 H 6.770674 7.910769 8.044064 7.063743 5.761130 48 H 7.795495 8.883925 8.868202 7.746220 6.474248 26 27 28 29 30 26 C 0.000000 27 C 1.390672 0.000000 28 C 2.398953 1.382767 0.000000 29 C 2.815023 2.423809 1.382613 0.000000 30 C 2.436441 2.783109 2.378407 1.387517 0.000000 31 C 1.389475 2.373336 2.712958 2.384857 1.379956 32 H 5.219569 5.217437 5.838011 6.422219 6.417302 33 H 3.299113 4.156350 4.572232 4.309903 3.475255 34 H 3.183477 3.589382 4.971608 5.853350 5.616097 35 H 2.703281 3.936460 4.873802 4.939446 4.025439 36 H 7.237627 8.269585 9.538248 9.933445 9.099186 37 H 8.289487 9.135549 10.493385 11.097874 10.419938 38 H 10.022265 10.651999 12.034689 12.820156 12.310120 39 H 8.176205 8.266830 9.568516 10.673115 10.610343 40 H 5.921028 6.188321 7.535741 8.523176 8.337581 41 H 2.139505 1.078138 2.143349 3.396538 3.861144 42 H 3.894351 3.393714 2.137983 1.079633 2.159460 43 H 3.399034 3.862463 3.373382 2.160341 1.079989 44 H 2.875931 4.168940 5.145520 5.204507 4.236015 45 H 3.446112 4.434973 5.672253 6.126207 5.453386 46 H 3.356473 3.618660 4.725433 5.487637 5.321917 47 H 3.999937 4.622916 5.535422 5.919038 5.450222 48 H 2.664932 3.048367 3.806623 4.220375 3.951842 31 32 33 34 35 31 C 0.000000 32 H 5.842193 0.000000 33 H 2.878130 4.148060 0.000000 34 H 4.418761 5.252762 5.157547 0.000000 35 H 2.790458 7.032641 4.431181 3.528566 0.000000 36 H 7.750850 9.266463 8.091372 5.310274 5.194031 37 H 9.043777 9.166731 9.002439 5.702524 6.803405 38 H 10.955849 10.101235 10.795778 7.067831 8.924593 39 H 9.443248 8.329270 9.800279 5.026415 8.055904 40 H 7.130374 7.186368 7.784567 2.795070 5.600148 41 H 3.357008 5.088842 4.841640 3.146026 4.416507 42 H 3.376707 7.120745 5.082107 6.901700 5.937990 43 H 2.127784 7.110815 3.742243 6.533529 4.513861 44 H 2.948519 5.147009 2.581374 3.520623 2.464752 45 H 4.132122 4.646039 3.732590 2.361639 3.245257 46 H 4.347476 7.416537 6.336665 2.607656 3.053051 47 H 4.501395 8.586439 6.693864 3.903305 2.518027 48 H 3.199029 7.636215 5.732803 3.698688 2.478233 36 37 38 39 40 36 H 0.000000 37 H 2.297310 0.000000 38 H 4.700325 2.456136 0.000000 39 H 6.281147 4.940366 4.283842 0.000000 40 H 4.740879 4.280256 4.940612 2.472533 0.000000 41 H 8.198205 8.838685 10.154441 7.450016 5.522577 42 H 10.988279 12.176634 13.891958 11.657861 9.545008 43 H 9.585913 11.034316 13.026349 11.553156 9.242393 44 H 5.546579 6.652885 8.645535 8.045702 5.849729 45 H 4.818147 5.401904 7.141739 6.379062 4.346041 46 H 5.810352 6.836006 8.392535 6.285770 3.954060 47 H 5.427240 6.972996 8.846657 7.466636 5.083687 48 H 6.716972 8.086101 9.876490 7.999868 5.623659 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940527 2.521902 0.000000 44 H 4.625716 6.213733 4.689063 0.000000 45 H 4.473115 7.183211 6.118060 1.769824 0.000000 46 H 3.387626 6.440811 6.183950 4.647816 4.310953 47 H 4.739915 6.824173 6.074581 4.784537 4.893318 48 H 3.332758 5.111017 4.706242 4.428192 4.766214 46 47 48 46 H 0.000000 47 H 1.771224 0.000000 48 H 1.766836 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395098 0.0704357 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3126382364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2728356782 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000110 -0.000055 0.000039 Rot= 1.000000 0.000001 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000637 0.000000538 -0.000000918 2 9 -0.000000853 0.000000056 -0.000001809 3 9 0.000003297 0.000001481 0.000001042 4 8 0.000000793 -0.000002449 0.000007090 5 7 -0.000006382 -0.000008266 0.000004471 6 7 -0.000006151 0.000007341 -0.000002960 7 7 0.000010940 0.000004893 0.000002778 8 7 0.000004015 0.000003981 0.000002880 9 7 -0.000004942 0.000002142 -0.000001853 10 6 -0.000000188 0.000001210 -0.000000186 11 6 -0.000004146 -0.000003409 0.000004458 12 6 0.000003381 0.000001061 0.000001258 13 6 0.000003757 0.000000849 0.000003530 14 6 -0.000003497 -0.000002498 -0.000002328 15 6 0.000001430 -0.000002862 -0.000003846 16 6 -0.000000581 -0.000001562 -0.000004470 17 6 -0.000001280 -0.000000286 -0.000000380 18 6 -0.000001525 -0.000005061 -0.000000035 19 6 0.000007461 -0.000003712 0.000007277 20 6 -0.000001167 -0.000002366 -0.000001642 21 6 -0.000001938 0.000000585 0.000000962 22 6 -0.000005180 0.000000826 0.000001444 23 6 -0.000002234 0.000000322 -0.000002302 24 6 0.000000440 0.000000476 -0.000002755 25 6 0.000000838 0.000000243 -0.000000332 26 6 0.000003798 -0.000003526 -0.000003582 27 6 0.000001599 0.000001325 0.000001469 28 6 0.000000853 0.000000250 0.000003356 29 6 0.000002211 0.000000399 0.000000399 30 6 0.000000964 0.000000698 -0.000000293 31 6 -0.000002058 0.000001021 -0.000000793 32 1 -0.000003255 0.000002005 0.000001918 33 1 -0.000002831 0.000002081 -0.000000240 34 1 -0.000000863 0.000004694 -0.000009486 35 1 0.000002807 -0.000001740 -0.000000802 36 1 -0.000001303 -0.000002021 -0.000001780 37 1 -0.000001093 -0.000001723 -0.000001394 38 1 -0.000001825 -0.000001192 -0.000000662 39 1 -0.000000650 0.000000860 0.000001117 40 1 0.000000461 0.000000065 0.000000896 41 1 0.000000649 0.000002038 0.000000355 42 1 0.000001451 0.000001284 0.000000610 43 1 0.000000892 0.000000121 -0.000000523 44 1 -0.000000533 0.000001723 0.000001031 45 1 -0.000002932 -0.000002085 -0.000001713 46 1 0.000001117 0.000000710 -0.000000612 47 1 0.000003112 -0.000000248 -0.000001065 48 1 0.000001779 -0.000000272 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010940 RMS 0.000002893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010790 RMS 0.000001817 Search for a local minimum. Step number 58 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= 2.08D-09 DEPred=-2.79D-11 R=-7.44D+01 Trust test=-7.44D+01 RLast= 5.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00002 0.00075 0.00154 0.00279 0.00313 Eigenvalues --- 0.00581 0.00697 0.00756 0.01110 0.01501 Eigenvalues --- 0.01689 0.01780 0.01832 0.01895 0.02013 Eigenvalues --- 0.02111 0.02129 0.02133 0.02159 0.02171 Eigenvalues --- 0.02187 0.02200 0.02217 0.02223 0.02251 Eigenvalues --- 0.02269 0.02299 0.02346 0.02389 0.02481 Eigenvalues --- 0.02529 0.03118 0.03305 0.04251 0.04704 Eigenvalues --- 0.04734 0.04766 0.04867 0.05359 0.05492 Eigenvalues --- 0.05654 0.05719 0.05785 0.06229 0.06754 Eigenvalues --- 0.07109 0.08184 0.08670 0.09335 0.11762 Eigenvalues --- 0.12271 0.14096 0.14294 0.15092 0.15681 Eigenvalues --- 0.15743 0.15887 0.15984 0.16003 0.16020 Eigenvalues --- 0.16034 0.16060 0.16103 0.16323 0.16980 Eigenvalues --- 0.18002 0.18296 0.19562 0.20303 0.21386 Eigenvalues --- 0.22028 0.22415 0.22698 0.23010 0.23207 Eigenvalues --- 0.23807 0.23972 0.24399 0.24445 0.24648 Eigenvalues --- 0.24959 0.25293 0.25460 0.25818 0.26039 Eigenvalues --- 0.27331 0.28938 0.29685 0.29951 0.30083 Eigenvalues --- 0.32059 0.32454 0.35285 0.35719 0.36834 Eigenvalues --- 0.37904 0.38354 0.38717 0.40879 0.41272 Eigenvalues --- 0.42799 0.43344 0.45219 0.45628 0.45887 Eigenvalues --- 0.46024 0.46797 0.46944 0.47449 0.47595 Eigenvalues --- 0.47700 0.48191 0.48867 0.49168 0.49599 Eigenvalues --- 0.50494 0.50530 0.51180 0.51685 0.53223 Eigenvalues --- 0.53914 0.54566 0.56040 0.58912 0.59840 Eigenvalues --- 0.61555 0.61892 0.63210 0.63322 0.64530 Eigenvalues --- 0.65203 0.66462 0.67241 0.68048 0.70637 Eigenvalues --- 0.78613 0.83437 1.38178 Eigenvalue 1 is 1.94D-05 Eigenvector: D30 D33 D32 D5 D35 1 -0.21060 -0.20589 -0.20106 0.19746 -0.19635 D66 D36 D31 D7 D34 1 -0.19622 -0.19063 -0.19061 0.19039 -0.18589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.35084799D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03917 0.27320 0.06706 0.62058 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011949 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 3.27788 0.00000 0.00000 -0.00001 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00001 -0.00001 2.64682 R6 1.83139 -0.00001 -0.00002 0.00001 -0.00001 1.83138 R7 2.54718 -0.00000 -0.00001 -0.00000 -0.00001 2.54717 R8 2.54391 0.00000 0.00001 -0.00000 0.00001 2.54392 R9 2.71739 -0.00000 -0.00001 0.00000 -0.00001 2.71738 R10 2.49112 -0.00000 -0.00001 0.00000 -0.00000 2.49112 R11 2.56334 -0.00000 -0.00001 -0.00000 -0.00001 2.56333 R12 2.48330 0.00001 0.00002 0.00000 0.00002 2.48332 R13 2.45686 0.00000 0.00000 0.00000 0.00001 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00001 -0.00001 2.03509 R17 2.03633 0.00000 0.00001 -0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00001 -0.00001 -0.00000 2.92365 R19 2.05484 0.00000 0.00001 -0.00001 -0.00000 2.05483 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95113 0.00000 0.00001 0.00002 0.00003 2.95116 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06075 -0.00000 -0.00001 0.00000 -0.00000 2.06075 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00001 2.05590 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00001 2.05752 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58321 0.00000 0.00000 -0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69877 0.00001 0.00000 0.00002 0.00002 2.69879 R33 2.64110 0.00000 0.00001 -0.00000 0.00000 2.64110 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64152 0.00000 0.00000 0.00001 0.00001 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63945 0.00000 -0.00001 0.00001 0.00001 2.63946 R40 2.61239 -0.00000 -0.00000 0.00000 0.00000 2.61239 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62799 -0.00000 -0.00001 0.00000 -0.00000 2.62799 R44 2.62573 0.00000 0.00001 -0.00000 0.00001 2.62573 R45 2.61305 -0.00000 -0.00001 -0.00000 -0.00001 2.61304 R46 2.03739 -0.00000 -0.00000 -0.00000 -0.00001 2.03738 R47 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000603 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-1.993236D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905024 8.064221 6.675656 2 9 0 -1.752124 11.004181 3.035872 3 9 0 2.296291 9.258855 -0.100048 4 8 0 1.182284 8.323086 4.443731 5 7 0 1.088901 11.261491 5.002182 6 7 0 2.345394 11.046942 5.440399 7 7 0 2.230255 12.965896 4.247825 8 7 0 -0.469194 7.321267 6.504789 9 7 0 3.560807 4.031964 12.060190 10 6 0 2.985866 12.095664 4.963169 11 6 0 1.043429 12.403297 4.290548 12 6 0 0.041204 10.303112 5.229381 13 6 0 0.060688 9.131426 4.219246 14 6 0 -1.251258 8.299356 4.378377 15 6 0 -1.236354 7.070944 3.468104 16 6 0 -1.416678 7.872502 5.805697 17 6 0 -2.172781 7.350911 8.051025 18 6 0 -0.872598 7.022501 7.785878 19 6 0 2.813069 4.542650 11.337335 20 6 0 0.073903 6.393708 8.712168 21 6 0 -0.174357 6.353362 10.086962 22 6 0 0.717550 5.746492 10.949447 23 6 0 1.888264 5.170171 10.448215 24 6 0 2.150205 5.213632 9.076942 25 6 0 1.249505 5.820128 8.221388 26 6 0 0.169060 9.642193 2.794992 27 6 0 1.207076 9.217030 1.972969 28 6 0 1.289267 9.684068 0.674064 29 6 0 0.369447 10.570424 0.144982 30 6 0 -0.666726 11.007075 0.957930 31 6 0 -0.744694 10.537915 2.253342 32 1 0 4.037281 12.242100 5.144417 33 1 0 0.133839 12.770071 3.844118 34 1 0 1.064413 7.914917 5.314768 35 1 0 -2.087842 8.945168 4.109594 36 1 0 -2.732589 7.191836 8.956053 37 1 0 -1.064057 6.817213 10.490074 38 1 0 0.522169 5.721214 12.011684 39 1 0 3.056764 4.769732 8.691772 40 1 0 1.444440 5.849711 7.159617 41 1 0 1.945704 8.532875 2.358633 42 1 0 0.472430 10.911603 -0.874133 43 1 0 -1.409244 11.707162 0.604492 44 1 0 -0.910982 10.826153 5.183042 45 1 0 0.174101 9.901016 6.231359 46 1 0 -0.369856 6.454960 3.699085 47 1 0 -2.138618 6.477970 3.608732 48 1 0 -1.177989 7.372847 2.423898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818773 0.000000 3 F 8.625021 5.410159 0.000000 4 O 4.664181 4.216763 4.771017 0.000000 5 N 5.382795 3.464680 5.612584 2.992459 0.000000 6 N 6.163552 4.751130 5.822045 3.124990 1.347903 7 N 7.502791 4.601793 5.714063 4.763645 2.185576 8 N 2.552341 5.219497 7.417953 2.824709 4.495648 9 N 9.330557 12.580833 13.296269 9.059886 10.401531 10 C 7.340826 5.230139 5.844584 4.213677 2.072642 11 C 6.332977 3.368509 5.543871 4.085445 1.346184 12 C 3.972984 2.918734 5.880366 2.416570 1.437977 13 C 3.996038 2.862494 4.865230 1.400638 2.491463 14 C 2.840373 3.060926 5.793275 2.434535 3.826189 15 C 3.749593 3.990388 5.477065 2.893012 5.031987 16 C 1.734577 4.194267 7.112380 2.968599 4.290549 17 C 1.713660 6.218930 9.489618 5.021370 5.935204 18 C 2.539396 6.260184 8.788115 4.133280 5.437414 19 C 8.174920 11.467636 12.382382 8.029504 9.394133 20 C 3.976432 7.537319 9.529072 4.813581 6.203993 21 C 4.692611 8.592866 10.877553 6.129139 7.179174 22 C 6.063020 9.816682 11.701301 7.012784 8.119302 23 C 6.751544 10.110931 11.320321 6.818585 8.209898 24 C 6.280715 9.233264 10.030070 5.663234 7.369303 25 C 4.968436 7.922990 9.064596 4.532109 6.324359 26 C 5.196108 2.367274 3.612937 2.342009 2.887892 27 C 6.352448 3.616703 2.342122 2.627626 3.656490 28 C 7.499006 4.070736 1.339460 4.009253 4.610967 29 C 7.723530 3.611988 2.343711 4.918382 4.958586 30 C 6.809020 2.344343 3.599314 4.772154 4.416212 31 C 5.508452 1.358187 4.052411 3.662857 3.382566 32 H 8.245906 6.284553 6.279746 4.899045 3.110429 33 H 6.276729 2.707117 5.706249 4.608086 2.128162 34 H 4.198898 4.761282 5.713486 0.969123 3.361230 35 H 2.833466 2.346300 6.086058 3.345498 4.031595 36 H 2.447653 7.109419 10.562915 6.080050 6.840978 37 H 4.415199 8.577253 11.375598 6.623591 7.382668 38 H 6.760809 10.660551 12.741918 8.029907 8.952596 39 H 7.103612 9.694481 9.900840 5.846867 7.721949 40 H 4.904703 7.334293 8.065398 3.682709 5.836805 41 H 6.510444 4.498882 2.587483 2.230349 3.894587 42 H 8.747234 4.499484 2.580166 5.956845 5.918914 43 H 7.236532 2.554086 4.496841 5.736528 5.077305 44 H 3.719190 2.312910 6.376054 3.345697 2.054692 45 H 3.612786 3.890816 6.708410 2.588804 2.049055 46 H 4.228093 4.800617 5.422506 2.540379 5.189293 47 H 3.536890 4.578661 6.415355 3.889739 5.936384 48 H 4.640915 3.727028 4.690198 3.248625 5.187282 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789101 6.651523 0.000000 9 N 9.721562 11.942301 7.610710 0.000000 10 C 1.318246 1.356454 6.091708 10.757394 0.000000 11 C 2.203854 1.314115 5.746122 11.695458 2.078489 12 C 2.430453 3.584106 3.283074 9.918410 3.457621 13 C 3.221847 4.405792 2.963301 9.986779 4.230461 14 C 4.648982 5.823623 2.467774 10.018825 5.719018 15 C 5.703282 6.883009 3.142077 10.299131 6.731283 16 C 4.935960 6.455212 1.300121 8.868132 6.158519 17 C 6.394523 8.085735 2.300855 7.743569 7.658928 18 C 5.661525 7.580862 1.375931 6.846031 6.970826 19 C 8.791950 11.025058 6.468962 1.158633 9.884730 20 C 6.125090 8.232489 2.455167 5.380110 7.419355 21 C 7.068903 9.143484 3.722329 4.820163 8.319514 22 C 7.816281 9.965932 4.862434 3.501067 9.016250 23 C 7.734573 9.966701 5.073010 2.586770 8.902411 24 C 6.876776 9.133695 4.233125 3.505126 8.061255 25 C 6.021168 8.234870 2.855531 4.824526 7.281024 26 C 3.702422 4.172080 4.422291 11.350000 4.319132 27 C 4.082575 4.502873 5.190490 11.583479 4.515742 28 C 5.068607 4.942431 6.532409 12.913173 5.204869 29 C 5.672113 5.102373 7.190791 13.960960 5.690951 30 C 5.400647 4.801342 6.662721 13.776226 5.528869 31 C 4.468231 4.327052 5.338307 12.531520 4.866911 32 H 2.092484 2.143152 6.809811 10.745291 1.076925 33 H 3.226185 2.143895 6.093627 12.474072 3.137062 34 H 3.386189 5.292443 2.029907 8.173740 4.614570 35 H 5.083511 5.901807 3.315725 10.920567 6.032970 36 H 7.280631 8.951928 3.338923 7.695927 8.525925 37 H 7.417155 9.360794 4.060841 5.622477 8.649312 38 H 8.652706 10.755487 5.819697 3.476959 9.817586 39 H 7.104987 9.359962 4.870894 3.484910 8.220511 40 H 5.547850 7.728916 2.501254 5.639045 6.797964 41 H 3.997195 4.827183 4.948771 10.816051 4.534205 42 H 6.587839 5.791763 8.259883 14.972115 6.464786 43 H 6.157856 5.301343 7.411698 14.657527 6.202095 44 H 3.273983 3.914141 3.771793 10.651435 4.104318 45 H 2.579395 4.189949 2.672769 8.938167 3.785606 46 H 5.611688 7.032352 2.938082 9.551392 6.684034 47 H 6.658594 7.847845 3.447502 10.483012 7.723556 48 H 5.917134 6.798900 4.142308 11.246146 6.789005 11 12 13 14 15 11 C 0.000000 12 C 2.509310 0.000000 13 C 3.417017 1.547127 0.000000 14 C 4.702726 2.531740 1.561687 0.000000 15 C 5.857287 3.896301 2.547963 1.528992 0.000000 16 C 5.373631 2.892305 2.506856 1.498936 2.477773 17 C 7.071902 4.645309 4.779241 3.903472 4.685984 18 C 6.696376 4.258300 4.247287 3.658525 4.333341 19 C 10.704140 8.841565 8.905036 8.891495 9.204070 20 C 7.523687 5.235868 5.261333 4.916227 5.447535 21 C 8.466589 6.264430 6.496382 6.126544 6.741813 22 C 9.421262 7.344343 7.562066 7.319308 7.844897 23 C 9.536704 7.549499 7.604711 7.516071 7.880236 24 C 8.707801 6.719704 6.581216 6.570247 6.810100 25 C 7.670208 5.523517 5.328707 5.212400 5.507971 26 C 3.259586 2.525750 1.516947 2.515478 3.006591 27 C 3.943380 3.625335 2.523350 3.559709 3.579310 28 C 4.531401 4.763590 3.792511 4.700387 4.584085 29 C 4.582508 5.101991 4.331937 5.070116 5.086069 30 C 3.997550 4.386573 3.831889 4.401464 4.703039 31 C 3.290477 3.087001 2.547868 3.127863 3.706381 32 H 3.117407 4.442468 5.132789 6.640835 7.573777 33 H 1.077579 2.830799 3.658663 4.710757 5.873574 34 H 4.603805 2.599562 1.920294 2.527243 3.068548 35 H 4.668646 2.762386 2.159373 1.090500 2.156213 36 H 7.948873 5.591248 5.831102 4.937212 5.689545 37 H 8.606971 6.406870 6.778194 6.291632 7.028665 38 H 10.224377 8.199070 8.518486 8.249802 8.826491 39 H 9.038562 7.190275 6.928516 7.044336 7.142349 40 H 7.165323 5.052491 4.618464 4.582886 4.722853 41 H 4.418887 3.873249 2.715406 3.788729 3.673371 42 H 5.406026 6.148911 5.411199 6.114230 6.043644 43 H 4.481876 5.046261 4.675635 5.087270 5.452035 44 H 2.665267 1.087372 2.178335 2.673571 4.141072 45 H 3.283883 1.087797 2.157250 2.833814 4.199317 46 H 6.142467 4.161616 2.760326 2.154090 1.087937 47 H 6.760162 4.691465 3.500072 2.167304 1.088795 48 H 5.807280 4.235991 2.801820 2.164203 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718659 6.598854 5.687412 0.000000 20 C 3.585560 2.530008 1.466035 4.221486 0.000000 21 C 4.709605 3.022225 2.496052 3.710367 1.397612 22 C 5.960957 4.396479 3.763633 2.447630 2.416317 23 C 6.306996 5.195598 4.259286 1.428140 2.793350 24 C 5.522073 4.930384 3.751825 2.449282 2.415920 25 C 4.142020 3.752914 2.477638 3.712925 1.397103 26 C 3.835456 6.193551 5.732084 10.294064 6.750902 27 C 4.835458 7.200597 6.552169 10.588692 7.394054 28 C 6.077629 8.476376 7.895284 11.935724 8.770103 29 C 6.520178 8.906947 8.515499 12.945042 9.535669 30 C 5.821411 8.120821 7.908230 12.713372 9.053171 31 C 4.491683 6.768275 6.556176 11.450756 7.717576 32 H 7.019711 8.422408 7.637306 9.956529 7.914601 33 H 5.498917 7.237808 7.041659 11.446268 8.022439 34 H 2.529551 4.276053 3.264170 7.120485 3.851949 35 H 2.116091 4.252499 4.323024 9.779639 5.689181 36 H 3.481332 1.075996 2.203985 6.591131 2.927950 37 H 4.814703 2.731861 2.718727 4.574231 2.152966 38 H 6.848463 5.060187 4.636395 2.663078 3.397057 39 H 6.161842 5.866957 4.619036 2.666450 3.396346 40 H 3.756432 4.016529 2.671386 4.586380 2.141195 41 H 4.860448 7.124765 6.299130 9.863636 6.960393 42 H 7.577929 9.966650 9.588014 13.970044 10.605064 43 H 6.461982 8.660875 8.591062 13.577632 9.806474 44 H 3.060635 4.679185 4.609122 9.551246 5.750766 45 H 2.612783 3.914342 3.434815 7.857941 4.297169 46 H 2.746466 4.795065 4.156528 8.492985 5.033058 47 H 2.700477 4.527379 4.398622 9.380617 5.563040 48 H 3.426834 5.714424 5.382084 10.167985 6.486006 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405171 1.397838 0.000000 24 C 2.778977 2.417171 1.396743 0.000000 25 C 2.406675 2.780414 2.406078 1.382415 0.000000 26 C 8.006695 9.053864 9.029200 7.937253 6.724680 27 C 8.714691 9.636463 9.416521 8.208722 7.112207 28 C 10.091504 11.018841 10.782768 9.556902 8.479017 29 C 10.813062 11.837565 11.731417 10.566278 9.411065 30 C 10.258592 11.376307 11.430789 10.364239 9.128756 31 C 8.899515 10.035842 10.144017 9.126332 7.864599 32 H 8.766064 9.322655 9.097292 8.271951 7.647299 33 H 8.957804 10.007851 10.220107 9.409992 8.288964 34 H 5.171735 6.047478 5.879170 4.757083 3.587596 35 H 6.790274 8.055144 8.380819 7.520635 6.149033 36 H 2.920025 4.238643 5.259844 5.269686 4.275323 37 H 1.081306 2.128753 3.380931 3.860038 3.390233 38 H 2.142269 1.080353 2.148093 3.394239 3.860719 39 H 3.859350 3.394566 2.147285 1.080394 2.142610 40 H 3.382827 3.860289 3.387275 2.139821 1.079923 41 H 8.304938 9.114514 8.760845 7.496323 6.497352 42 H 11.888713 12.904863 12.773574 11.589034 10.452535 43 H 10.959259 12.127280 12.268035 11.252467 9.987153 44 H 6.678092 7.855349 8.218757 7.485568 6.241758 45 H 5.250995 6.309973 6.565144 5.828713 4.665872 46 H 6.391675 7.365604 7.231911 6.067367 4.845262 47 H 6.770621 7.910680 8.043920 7.063560 5.760966 48 H 7.795458 8.883866 8.868108 7.746100 6.474145 26 27 28 29 30 26 C 0.000000 27 C 1.390670 0.000000 28 C 2.398948 1.382764 0.000000 29 C 2.815017 2.423806 1.382614 0.000000 30 C 2.436440 2.783110 2.378410 1.387517 0.000000 31 C 1.389479 2.373343 2.712964 2.384859 1.379958 32 H 5.219429 5.217201 5.837736 6.421981 6.417136 33 H 3.299322 4.156578 4.572490 4.310169 3.475506 34 H 3.183459 3.589355 4.971578 5.853322 5.616077 35 H 2.703263 3.936440 4.873777 4.939420 4.025422 36 H 7.237575 8.269573 9.538234 9.933401 9.099111 37 H 8.289474 9.135548 10.493381 11.097858 10.419913 38 H 10.022284 10.652025 12.034712 12.820171 12.310130 39 H 8.176290 8.266929 9.568615 10.673206 10.610426 40 H 5.921103 6.188416 7.535833 8.523253 8.337647 41 H 2.139499 1.078135 2.143346 3.396534 3.861143 42 H 3.894344 3.393711 2.137985 1.079632 2.159455 43 H 3.399034 3.862463 3.373383 2.160339 1.079988 44 H 2.875941 4.168935 5.145516 5.204511 4.236032 45 H 3.446104 4.434947 5.672230 6.126193 5.453385 46 H 3.356526 3.618731 4.725524 5.487737 5.322012 47 H 3.999982 4.622968 5.535498 5.919133 5.450322 48 H 2.664992 3.048423 3.806707 4.220488 3.951971 31 32 33 34 35 31 C 0.000000 32 H 5.842075 0.000000 33 H 2.878352 4.148058 0.000000 34 H 4.418746 5.252759 5.157645 0.000000 35 H 2.790440 7.032620 4.431279 3.528537 0.000000 36 H 7.750762 9.266330 8.091045 5.310276 5.194039 37 H 9.043747 9.166738 9.002234 5.702555 6.803445 38 H 10.955856 10.101353 10.795663 7.067889 8.924633 39 H 9.443326 8.329552 9.800442 5.026510 8.055904 40 H 7.130435 7.186550 7.784703 2.795168 5.600135 41 H 3.357010 5.088579 4.841834 3.145994 4.416485 42 H 3.376705 7.120486 5.082365 6.901672 5.937962 43 H 2.127786 7.110675 3.742466 6.533514 4.513850 44 H 2.948537 5.147009 2.581315 3.520630 2.464832 45 H 4.132123 4.646103 3.732562 2.361649 3.245291 46 H 4.347551 7.416388 6.336826 2.607495 3.053052 47 H 4.501473 8.586341 6.694028 3.903176 2.518036 48 H 3.199139 7.636091 5.733058 3.698558 2.478224 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700325 2.456140 0.000000 39 H 6.281165 4.940367 4.283843 0.000000 40 H 4.740892 4.280252 4.940613 2.472537 0.000000 41 H 8.198217 8.838693 10.154471 7.450124 5.522688 42 H 10.988239 12.176618 13.891973 11.657955 9.545088 43 H 9.585822 11.034287 13.026356 11.553236 9.242452 44 H 5.546362 6.652791 8.645501 8.045771 5.849773 45 H 4.817931 5.401808 7.141713 6.379142 4.346090 46 H 5.810439 6.835984 8.392461 6.285589 3.953894 47 H 5.427362 6.972994 8.846586 7.466416 5.083483 48 H 6.717038 8.086093 9.876440 7.999723 5.623531 41 42 43 44 45 41 H 0.000000 42 H 4.275472 0.000000 43 H 4.940525 2.521894 0.000000 44 H 4.625696 6.213735 4.689089 0.000000 45 H 4.473074 7.183196 6.118069 1.769817 0.000000 46 H 3.387677 6.440919 6.184049 4.647824 4.310869 47 H 4.739943 6.824277 6.074693 4.784584 4.893269 48 H 3.332773 5.111134 4.706380 4.428261 4.766187 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766832 1.768458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395147 0.0704348 0.0655757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3135617396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2737591424 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000108 0.000053 -0.000035 Rot= 1.000000 -0.000001 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001809 -0.000001665 -0.000001882 2 9 0.000000893 0.000000079 -0.000001064 3 9 0.000002978 0.000001665 0.000001066 4 8 0.000000941 -0.000002729 0.000005765 5 7 -0.000005075 0.000000661 0.000001853 6 7 -0.000000820 0.000000923 -0.000000810 7 7 -0.000001388 0.000001697 0.000000994 8 7 -0.000001129 -0.000000947 -0.000000155 9 7 -0.000000762 -0.000000411 0.000001636 10 6 -0.000003076 0.000001423 0.000003092 11 6 0.000002133 -0.000001493 0.000001170 12 6 0.000000234 -0.000000134 0.000001655 13 6 -0.000001715 -0.000000742 -0.000001679 14 6 0.000000711 0.000002205 -0.000000494 15 6 0.000000742 0.000000311 -0.000002287 16 6 0.000003483 -0.000000771 -0.000000762 17 6 -0.000000151 -0.000000947 -0.000002929 18 6 0.000000448 -0.000001848 0.000000248 19 6 -0.000002870 0.000002493 -0.000001384 20 6 0.000000265 -0.000001083 -0.000001854 21 6 -0.000000389 -0.000001562 -0.000000551 22 6 -0.000001357 -0.000000614 -0.000001095 23 6 0.000000135 -0.000000790 -0.000000711 24 6 -0.000001770 0.000000555 0.000002055 25 6 -0.000001295 0.000000782 0.000002159 26 6 0.000001204 -0.000000695 -0.000001576 27 6 0.000000353 0.000001794 0.000001291 28 6 0.000000556 0.000001465 0.000000854 29 6 0.000002602 0.000000568 0.000001095 30 6 0.000001000 -0.000000395 0.000001628 31 6 0.000000580 -0.000000356 -0.000001887 32 1 0.000000240 0.000002151 0.000002582 33 1 -0.000002296 0.000000380 0.000000116 34 1 0.000001123 0.000002164 -0.000003505 35 1 0.000002094 -0.000001685 -0.000000581 36 1 -0.000001552 -0.000001915 -0.000001039 37 1 -0.000002058 -0.000001190 -0.000000543 38 1 -0.000002113 -0.000000885 0.000000409 39 1 0.000000604 0.000000515 0.000000339 40 1 0.000000904 0.000000008 -0.000000531 41 1 0.000001977 0.000000686 0.000000668 42 1 0.000001789 0.000001194 -0.000000231 43 1 0.000000273 0.000000606 -0.000000742 44 1 -0.000002055 0.000000779 0.000000043 45 1 -0.000000758 -0.000000385 0.000000037 46 1 0.000002711 -0.000000506 -0.000000142 47 1 0.000001434 -0.000001189 -0.000001280 48 1 0.000002032 -0.000000167 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005765 RMS 0.000001568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004249 RMS 0.000000642 Search for a local minimum. Step number 59 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -1.72D-09 DEPred=-1.99D-09 R= 8.64D-01 Trust test= 8.64D-01 RLast= 5.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00009 0.00118 0.00243 0.00330 0.00476 Eigenvalues --- 0.00637 0.00748 0.00780 0.01148 0.01587 Eigenvalues --- 0.01620 0.01801 0.01822 0.01877 0.02041 Eigenvalues --- 0.02109 0.02123 0.02139 0.02164 0.02175 Eigenvalues --- 0.02187 0.02205 0.02220 0.02225 0.02247 Eigenvalues --- 0.02268 0.02305 0.02347 0.02404 0.02474 Eigenvalues --- 0.02533 0.03268 0.03517 0.04046 0.04592 Eigenvalues --- 0.04725 0.04789 0.05102 0.05330 0.05387 Eigenvalues --- 0.05611 0.05708 0.05770 0.06240 0.06697 Eigenvalues --- 0.07875 0.08355 0.08576 0.09353 0.12124 Eigenvalues --- 0.13876 0.14401 0.14669 0.14982 0.15664 Eigenvalues --- 0.15712 0.15911 0.15989 0.16002 0.16022 Eigenvalues --- 0.16035 0.16066 0.16100 0.16373 0.17073 Eigenvalues --- 0.18206 0.18807 0.19724 0.20432 0.21972 Eigenvalues --- 0.22042 0.22363 0.22697 0.23038 0.23533 Eigenvalues --- 0.23817 0.23969 0.24112 0.24485 0.24672 Eigenvalues --- 0.25007 0.25275 0.25382 0.25790 0.26352 Eigenvalues --- 0.27566 0.28606 0.29524 0.29706 0.30523 Eigenvalues --- 0.32164 0.33037 0.35267 0.35603 0.37359 Eigenvalues --- 0.38010 0.38585 0.39240 0.41022 0.41451 Eigenvalues --- 0.43161 0.43437 0.45010 0.45563 0.45676 Eigenvalues --- 0.46134 0.46814 0.47184 0.47460 0.47534 Eigenvalues --- 0.48212 0.48392 0.49018 0.49244 0.49526 Eigenvalues --- 0.50387 0.50445 0.51136 0.51634 0.52960 Eigenvalues --- 0.53828 0.54574 0.56186 0.58765 0.59845 Eigenvalues --- 0.61692 0.61969 0.63213 0.63332 0.64666 Eigenvalues --- 0.65334 0.66310 0.67464 0.68076 0.70243 Eigenvalues --- 0.78592 0.82396 1.38225 Eigenvalue 1 is 8.69D-05 Eigenvector: D7 D19 D18 D66 D5 1 -0.26109 0.23922 0.23702 0.23451 -0.22804 D17 D6 D68 D64 D16 1 0.21469 -0.21085 0.20790 0.18453 0.17827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.73975227D-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: 0.61180 0.38820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00094332 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00003 0.00003 3.27791 R2 3.23835 -0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 -0.00000 -0.00001 -0.00001 2.53120 R5 2.64682 0.00000 0.00000 -0.00001 -0.00000 2.64682 R6 1.83138 -0.00000 0.00000 -0.00013 -0.00013 1.83125 R7 2.54717 0.00000 0.00000 -0.00002 -0.00002 2.54715 R8 2.54392 -0.00000 -0.00000 0.00008 0.00008 2.54400 R9 2.71738 -0.00000 0.00000 -0.00002 -0.00002 2.71737 R10 2.49112 0.00000 0.00000 -0.00003 -0.00003 2.49110 R11 2.56333 -0.00000 0.00000 -0.00004 -0.00004 2.56329 R12 2.48332 0.00000 -0.00001 0.00002 0.00001 2.48333 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 -0.00001 -0.00001 2.60012 R15 2.18950 0.00000 0.00000 -0.00002 -0.00001 2.18949 R16 2.03509 0.00000 0.00000 -0.00002 -0.00001 2.03508 R17 2.03633 0.00000 -0.00000 0.00009 0.00008 2.03641 R18 2.92365 0.00000 0.00000 -0.00003 -0.00002 2.92362 R19 2.05483 0.00000 0.00000 0.00003 0.00003 2.05487 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95116 -0.00000 -0.00001 0.00007 0.00006 2.95122 R22 2.86661 0.00000 0.00000 0.00004 0.00004 2.86666 R23 2.88938 0.00000 0.00000 -0.00001 -0.00001 2.88937 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06075 -0.00000 0.00000 0.00002 0.00002 2.06076 R26 2.05590 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00001 0.00001 2.05705 R29 2.58322 0.00000 -0.00000 0.00001 0.00001 2.58323 R30 2.03334 0.00000 0.00000 0.00002 0.00002 2.03336 R31 2.77040 -0.00000 -0.00000 0.00002 0.00002 2.77043 R32 2.69879 -0.00000 -0.00001 0.00012 0.00011 2.69890 R33 2.64110 0.00000 -0.00000 -0.00002 -0.00002 2.64108 R34 2.64014 -0.00000 -0.00000 0.00004 0.00003 2.64018 R35 2.61006 -0.00000 -0.00000 -0.00002 -0.00002 2.61004 R36 2.04337 0.00000 0.00000 0.00001 0.00001 2.04338 R37 2.64153 -0.00000 -0.00000 0.00003 0.00003 2.64156 R38 2.04157 0.00000 0.00000 0.00001 0.00002 2.04159 R39 2.63946 -0.00000 -0.00000 0.00006 0.00006 2.63952 R40 2.61239 -0.00000 -0.00000 0.00005 0.00005 2.61244 R41 2.04165 0.00000 0.00000 0.00002 0.00002 2.04167 R42 2.04076 0.00000 0.00000 0.00002 0.00002 2.04078 R43 2.62799 -0.00000 0.00000 0.00004 0.00004 2.62802 R44 2.62573 0.00000 -0.00000 0.00007 0.00007 2.62580 R45 2.61304 -0.00000 0.00000 0.00001 0.00002 2.61306 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 -0.00001 -0.00001 2.61275 R48 2.62203 -0.00000 0.00000 0.00002 0.00002 2.62204 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 0.00003 0.00003 2.60777 R51 2.04088 0.00000 0.00000 0.00004 0.00004 2.04092 A1 1.56068 -0.00000 -0.00000 -0.00001 -0.00001 1.56067 A2 1.86474 0.00000 0.00001 0.00011 0.00012 1.86485 A3 1.91597 -0.00000 0.00000 0.00002 0.00003 1.91599 A4 2.11967 0.00000 -0.00000 -0.00002 -0.00002 2.11965 A5 2.24491 0.00000 0.00000 -0.00002 -0.00002 2.24489 A6 1.78092 0.00000 -0.00000 -0.00007 -0.00007 1.78084 A7 1.78369 -0.00000 0.00000 -0.00006 -0.00005 1.78363 A8 1.95956 0.00000 0.00000 -0.00008 -0.00008 1.95949 A9 2.01601 -0.00000 0.00000 0.00012 0.00012 2.01613 A10 2.11951 0.00000 -0.00000 -0.00007 -0.00007 2.11944 A11 2.14763 -0.00000 0.00000 -0.00005 -0.00004 2.14759 A12 1.92816 0.00000 0.00000 -0.00002 -0.00002 1.92814 A13 2.13674 -0.00000 -0.00000 0.00002 0.00002 2.13676 A14 2.21825 -0.00000 0.00000 -0.00000 0.00000 2.21825 A15 1.97405 -0.00000 0.00000 -0.00007 -0.00007 1.97398 A16 1.88672 -0.00000 0.00001 -0.00000 0.00000 1.88672 A17 1.87851 0.00000 -0.00001 -0.00000 -0.00001 1.87850 A18 1.92569 0.00000 -0.00000 0.00009 0.00009 1.92578 A19 1.89644 -0.00000 0.00001 -0.00003 -0.00002 1.89642 A20 1.90079 -0.00000 0.00000 0.00001 0.00001 1.90080 A21 1.92039 0.00000 0.00000 -0.00003 -0.00003 1.92036 A22 1.92719 0.00000 0.00000 0.00001 0.00001 1.92720 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90329 -0.00000 -0.00000 0.00004 0.00003 1.90332 A25 1.93790 0.00000 -0.00000 0.00009 0.00009 1.93800 A26 1.91249 -0.00000 -0.00000 -0.00012 -0.00012 1.91237 A27 1.93821 0.00000 0.00000 -0.00009 -0.00009 1.93813 A28 1.91927 0.00000 0.00001 -0.00004 -0.00004 1.91924 A29 1.87950 -0.00000 0.00000 0.00002 0.00003 1.87953 A30 1.91685 -0.00000 -0.00001 0.00001 0.00001 1.91685 A31 1.91403 0.00000 -0.00000 0.00002 0.00001 1.91404 A32 1.89514 0.00000 -0.00000 0.00008 0.00008 1.89522 A33 1.91373 -0.00000 -0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00003 -0.00002 1.93110 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90100 0.00000 0.00000 -0.00000 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2.10305 0.00000 -0.00000 0.00001 0.00000 2.10306 A56 2.08792 0.00000 0.00000 -0.00002 -0.00002 2.08790 A57 2.09470 -0.00000 -0.00000 0.00000 0.00000 2.09470 A58 2.09838 0.00000 -0.00000 -0.00001 -0.00001 2.09838 A59 2.09010 0.00000 0.00000 0.00000 0.00001 2.09010 A60 2.09331 0.00000 0.00000 -0.00002 -0.00002 2.09329 A61 2.08815 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 0.00002 0.00002 2.10173 A63 2.10709 0.00000 -0.00000 -0.00003 -0.00003 2.10706 A64 2.07833 0.00000 0.00000 -0.00002 -0.00002 2.07831 A65 2.09774 -0.00000 -0.00000 0.00006 0.00006 2.09779 A66 2.10060 0.00000 0.00000 -0.00003 -0.00003 2.10058 A67 2.13658 0.00000 -0.00000 0.00003 0.00003 2.13661 A68 2.04600 -0.00000 -0.00000 -0.00000 -0.00001 2.04600 A69 2.09019 -0.00000 0.00000 0.00001 0.00001 2.09021 A70 2.08740 0.00000 0.00000 -0.00003 -0.00002 2.08737 A71 2.10555 -0.00000 -0.00000 0.00001 0.00001 2.10556 A72 2.07184 -0.00000 -0.00000 0.00001 0.00001 2.07185 A73 2.07432 0.00000 -0.00000 0.00000 0.00000 2.07433 A74 2.13701 0.00000 0.00000 -0.00001 -0.00001 2.13701 A75 2.06503 -0.00000 -0.00000 0.00001 0.00001 2.06504 A76 2.09480 0.00000 -0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 -0.00002 -0.00002 2.12331 A78 2.07740 -0.00000 -0.00000 0.00002 0.00002 2.07741 A79 2.12432 0.00000 0.00000 -0.00001 -0.00001 2.12431 A80 2.08146 0.00000 -0.00000 -0.00001 -0.00001 2.08145 A81 2.07659 0.00000 -0.00000 0.00002 0.00002 2.07661 A82 2.05562 -0.00000 -0.00000 0.00001 0.00001 2.05563 A83 2.15071 0.00000 0.00000 -0.00003 -0.00003 2.15068 A84 3.14441 0.00000 -0.00000 -0.00022 -0.00022 3.14419 A85 3.14251 -0.00000 -0.00000 0.00010 0.00010 3.14260 D1 -0.00065 0.00000 0.00002 0.00002 0.00003 -0.00062 D2 3.13546 -0.00000 -0.00001 -0.00037 -0.00038 3.13508 D3 0.00629 -0.00000 -0.00000 -0.00012 -0.00013 0.00616 D4 -3.10943 -0.00000 -0.00001 0.00012 0.00011 -3.10932 D5 1.14841 -0.00000 -0.00003 0.00065 0.00062 1.14903 D6 -0.95343 0.00000 -0.00002 0.00062 0.00059 -0.95284 D7 -3.03072 0.00000 -0.00003 0.00075 0.00072 -3.03000 D8 0.00642 0.00000 0.00001 0.00024 0.00025 0.00667 D9 3.07642 0.00000 0.00001 0.00008 0.00009 3.07651 D10 -0.00872 -0.00000 -0.00001 -0.00017 -0.00017 -0.00890 D11 -3.14110 -0.00000 0.00000 -0.00014 -0.00014 -3.14124 D12 -3.07212 -0.00000 -0.00001 0.00001 0.00000 -3.07212 D13 0.07869 0.00000 -0.00000 0.00004 0.00004 0.07873 D14 -1.41114 0.00000 -0.00006 -0.00034 -0.00040 -1.41154 D15 2.73448 -0.00000 -0.00006 -0.00041 -0.00047 2.73401 D16 0.68389 0.00000 -0.00006 -0.00042 -0.00047 0.68341 D17 1.64418 -0.00000 -0.00005 -0.00054 -0.00059 1.64359 D18 -0.49339 -0.00000 -0.00005 -0.00061 -0.00066 -0.49405 D19 -2.54398 -0.00000 -0.00005 -0.00061 -0.00066 -2.54464 D20 -0.00233 -0.00000 -0.00001 -0.00025 -0.00026 -0.00259 D21 3.13088 -0.00000 -0.00000 0.00000 0.00000 3.13088 D22 -0.00265 0.00000 0.00000 0.00015 0.00016 -0.00250 D23 -3.13572 -0.00000 -0.00000 -0.00010 -0.00010 -3.13582 D24 0.00667 0.00000 0.00000 0.00001 0.00001 0.00669 D25 3.13851 -0.00000 -0.00001 -0.00002 -0.00002 3.13848 D26 -0.00521 -0.00000 -0.00002 0.00009 0.00007 -0.00514 D27 -3.14127 0.00000 0.00000 0.00048 0.00048 -3.14079 D28 0.01033 -0.00000 0.00002 -0.00019 -0.00017 0.01015 D29 3.14080 0.00000 0.00002 -0.00019 -0.00017 3.14063 D30 1.20651 0.00000 -0.00000 -0.00034 -0.00034 1.20618 D31 -2.96047 0.00000 0.00000 -0.00032 -0.00032 -2.96079 D32 -0.85148 0.00000 -0.00000 -0.00038 -0.00038 -0.85186 D33 -2.96097 0.00000 0.00000 -0.00032 -0.00032 -2.96129 D34 -0.84478 -0.00000 0.00000 -0.00030 -0.00030 -0.84507 D35 1.26422 -0.00000 0.00000 -0.00037 -0.00036 1.26386 D36 -0.87823 0.00000 0.00001 -0.00027 -0.00027 -0.87850 D37 1.23797 0.00000 0.00001 -0.00026 -0.00025 1.23772 D38 -2.93622 -0.00000 0.00001 -0.00032 -0.00031 -2.93653 D39 -0.96032 -0.00000 -0.00003 -0.00016 -0.00019 -0.96051 D40 1.16498 -0.00000 -0.00003 -0.00023 -0.00026 1.16472 D41 -3.05614 -0.00000 -0.00003 -0.00014 -0.00017 -3.05631 D42 -3.07237 -0.00000 -0.00003 -0.00016 -0.00019 -3.07255 D43 -0.94707 -0.00000 -0.00003 -0.00023 -0.00026 -0.94733 D44 1.11500 -0.00000 -0.00003 -0.00014 -0.00017 1.11483 D45 1.08635 -0.00000 -0.00003 -0.00022 -0.00025 1.08610 D46 -3.07154 -0.00000 -0.00003 -0.00030 -0.00032 -3.07187 D47 -1.00948 -0.00000 -0.00002 -0.00021 -0.00023 -1.00971 D48 0.06410 0.00000 0.00001 0.00019 0.00020 0.06430 D49 -3.07968 0.00000 0.00000 0.00006 0.00007 -3.07961 D50 2.15690 0.00000 0.00001 0.00022 0.00023 2.15713 D51 -0.98688 0.00000 0.00000 0.00009 0.00009 -0.98679 D52 -2.02273 -0.00000 0.00001 0.00024 0.00025 -2.02248 D53 1.11668 0.00000 -0.00000 0.00012 0.00012 1.11680 D54 1.01119 0.00000 0.00001 -0.00001 -0.00000 1.01119 D55 3.10839 0.00000 0.00001 -0.00003 -0.00002 3.10837 D56 -1.07532 0.00000 0.00001 -0.00002 -0.00002 -1.07534 D57 -1.11552 -0.00000 0.00000 0.00010 0.00010 -1.11542 D58 0.98168 -0.00000 0.00000 0.00008 0.00008 0.98176 D59 3.08115 -0.00000 0.00000 0.00008 0.00008 3.08124 D60 3.08638 -0.00000 0.00001 -0.00002 -0.00001 3.08636 D61 -1.09961 -0.00000 0.00001 -0.00004 -0.00004 -1.09964 D62 0.99986 -0.00000 0.00001 -0.00004 -0.00003 0.99983 D63 2.30276 -0.00000 0.00007 -0.00013 -0.00006 2.30270 D64 -0.84485 -0.00000 0.00004 -0.00056 -0.00051 -0.84536 D65 -1.84245 0.00000 0.00008 -0.00027 -0.00019 -1.84264 D66 1.29313 -0.00000 0.00005 -0.00069 -0.00064 1.29249 D67 0.25038 0.00000 0.00007 -0.00019 -0.00012 0.25026 D68 -2.89723 -0.00000 0.00004 -0.00061 -0.00057 -2.89780 D69 -0.01062 0.00000 -0.00001 0.00020 0.00019 -0.01043 D70 -3.14018 0.00000 -0.00000 0.00020 0.00019 -3.13999 D71 3.10262 0.00000 -0.00000 -0.00007 -0.00007 3.10255 D72 -0.02694 0.00000 0.00001 -0.00007 -0.00007 -0.02701 D73 2.88011 -0.00000 -0.00001 0.00025 0.00024 2.88035 D74 -0.26209 0.00000 -0.00001 0.00030 0.00029 -0.26180 D75 -0.27411 0.00000 -0.00001 0.00025 0.00024 -0.27387 D76 2.86688 0.00000 -0.00002 0.00031 0.00029 2.86717 D77 3.13005 0.00000 -0.00000 -0.00011 -0.00011 3.12994 D78 -0.03216 -0.00000 -0.00001 0.00004 0.00004 -0.03212 D79 -0.01094 0.00000 0.00000 -0.00016 -0.00016 -0.01110 D80 3.11004 -0.00000 -0.00000 -0.00001 -0.00001 3.11002 D81 -3.13320 0.00000 0.00000 -0.00006 -0.00006 -3.13326 D82 0.00074 -0.00000 0.00000 0.00008 0.00008 0.00082 D83 0.00779 0.00000 -0.00000 -0.00001 -0.00001 0.00778 D84 -3.14145 -0.00000 -0.00000 0.00013 0.00013 -3.14132 D85 0.00616 -0.00000 -0.00000 0.00020 0.00020 0.00636 D86 3.13794 -0.00000 -0.00000 0.00015 0.00014 3.13808 D87 -3.11500 0.00000 -0.00000 0.00006 0.00006 -3.11494 D88 0.01678 0.00000 0.00000 0.00000 0.00000 0.01678 D89 3.14086 0.00000 0.00000 -0.00005 -0.00005 3.14081 D90 0.00188 -0.00000 0.00000 -0.00007 -0.00007 0.00181 D91 0.00900 0.00000 0.00000 -0.00000 0.00000 0.00901 D92 -3.12998 -0.00000 0.00000 -0.00002 -0.00002 -3.13000 D93 3.13923 0.00000 -0.00000 -0.00011 -0.00011 3.13911 D94 0.00003 0.00000 -0.00000 -0.00003 -0.00003 -0.00000 D95 -0.00498 0.00000 0.00000 -0.00009 -0.00009 -0.00507 D96 3.13901 0.00000 -0.00000 -0.00001 -0.00001 3.13900 D97 0.00008 -0.00000 -0.00000 0.00014 0.00013 0.00021 D98 -3.13378 -0.00000 -0.00000 -0.00001 -0.00001 -3.13379 D99 3.13926 -0.00000 0.00000 0.00005 0.00005 3.13930 D100 0.00540 0.00000 0.00000 -0.00009 -0.00009 0.00531 D101 3.13456 0.00000 -0.00000 -0.00007 -0.00007 3.13449 D102 -0.01707 0.00000 -0.00000 -0.00006 -0.00006 -0.01713 D103 -0.00496 -0.00000 0.00000 0.00005 0.00006 -0.00490 D104 3.12659 -0.00000 0.00001 0.00006 0.00007 3.12666 D105 0.03258 0.00000 0.00001 -0.00000 0.00001 0.03258 D106 -3.13462 -0.00000 0.00000 0.00006 0.00006 -3.13455 D107 -3.11113 0.00000 -0.00000 -0.00012 -0.00012 -3.11126 D108 0.00486 -0.00000 -0.00000 -0.00007 -0.00007 0.00479 D109 -3.13946 -0.00000 -0.00000 -0.00006 -0.00006 -3.13952 D110 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 -0.00000 -0.00000 -0.00007 -0.00007 0.01220 D112 -3.13192 0.00000 -0.00000 -0.00001 -0.00001 -3.13193 D113 -3.13798 0.00000 -0.00000 0.00001 0.00001 -3.13797 D114 -0.00494 0.00000 0.00000 0.00006 0.00007 -0.00488 D115 0.00621 -0.00000 -0.00000 -0.00005 -0.00005 0.00616 D116 3.13925 -0.00000 0.00000 0.00001 0.00001 3.13926 D117 -0.00627 0.00000 0.00000 0.00004 0.00004 -0.00623 D118 3.12994 -0.00000 0.00000 0.00004 0.00004 3.12998 D119 -3.13916 -0.00000 -0.00000 -0.00002 -0.00002 -3.13918 D120 -0.00296 -0.00000 -0.00000 -0.00001 -0.00001 -0.00297 D121 3.11710 -0.00000 -0.00000 0.00008 0.00008 3.11717 D122 0.00082 0.00000 0.00000 0.00002 0.00002 0.00084 D123 -0.01924 -0.00000 -0.00000 0.00007 0.00007 -0.01917 D124 -3.13552 0.00000 0.00000 0.00001 0.00002 -3.13551 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.004100 0.000006 NO RMS Displacement 0.000943 0.000004 NO Predicted change in Energy=-7.574326D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904864 8.064899 6.676319 2 9 0 -1.752381 11.004225 3.035097 3 9 0 2.296398 9.257526 -0.099675 4 8 0 1.182351 8.324195 4.444605 5 7 0 1.088605 11.262481 5.002046 6 7 0 2.344807 11.048216 5.441212 7 7 0 2.230467 12.966296 4.247053 8 7 0 -0.469030 7.321854 6.505125 9 7 0 3.560705 4.030235 12.059377 10 6 0 2.985494 12.096660 4.963699 11 6 0 1.043618 12.403703 4.289368 12 6 0 0.040768 10.304276 5.229282 13 6 0 0.060619 9.132204 4.219621 14 6 0 -1.251210 8.299909 4.378846 15 6 0 -1.235891 7.071335 3.468804 16 6 0 -1.416555 7.873280 5.806241 17 6 0 -2.172562 7.351316 8.051517 18 6 0 -0.872452 7.022783 7.786129 19 6 0 2.812910 4.541101 11.336719 20 6 0 0.073986 6.393532 8.712193 21 6 0 -0.174377 6.352575 10.086939 22 6 0 0.717387 5.745180 10.949182 23 6 0 1.888185 5.169137 10.447785 24 6 0 2.150314 5.213337 9.076542 25 6 0 1.249633 5.820200 8.221183 26 6 0 0.169023 9.642307 2.795106 27 6 0 1.207087 9.216735 1.973320 28 6 0 1.289302 9.683069 0.674155 29 6 0 0.369465 10.569099 0.144570 30 6 0 -0.666792 11.006119 0.957226 31 6 0 -0.744817 10.537670 2.252909 32 1 0 4.036783 12.243217 5.145531 33 1 0 0.134310 12.770102 3.841948 34 1 0 1.064268 7.915885 5.315472 35 1 0 -2.087917 8.945484 4.109842 36 1 0 -2.732314 7.191981 8.956545 37 1 0 -1.064129 6.816259 10.490143 38 1 0 0.521874 5.719303 12.011390 39 1 0 3.056943 4.769658 8.691249 40 1 0 1.444647 5.850400 7.159431 41 1 0 1.945716 8.532807 2.359388 42 1 0 0.472455 10.909725 -0.874732 43 1 0 -1.409358 11.705968 0.603347 44 1 0 -0.911380 10.827379 5.182445 45 1 0 0.173334 9.902555 6.231454 46 1 0 -0.369265 6.455608 3.700000 47 1 0 -2.138024 6.478168 3.609469 48 1 0 -1.177494 7.373057 2.424543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819373 0.000000 3 F 8.624939 5.410209 0.000000 4 O 4.664022 4.216862 4.771026 0.000000 5 N 5.382890 3.465081 5.613035 2.992165 0.000000 6 N 6.163174 4.751660 5.823258 3.124872 1.347895 7 N 7.503109 4.602351 5.714312 4.763054 2.185601 8 N 2.552393 5.219955 7.417398 2.824444 4.495999 9 N 9.330563 12.581854 13.295322 9.059768 10.403008 10 C 7.340605 5.230715 5.845792 4.213345 2.072562 11 C 6.333503 3.368879 5.543607 4.084817 1.346225 12 C 3.973094 2.918863 5.880589 2.416537 1.437969 13 C 3.996073 2.862608 4.865257 1.400635 2.491389 14 C 2.840455 3.061071 5.793073 2.434570 3.826218 15 C 3.749773 3.990299 5.476362 2.893050 5.031880 16 C 1.734594 4.194620 7.112102 2.968448 4.290599 17 C 1.713661 6.219707 9.489318 5.021129 5.935628 18 C 2.539367 6.260868 8.787581 4.132997 5.438005 19 C 8.174926 11.468687 12.381541 8.029430 9.395651 20 C 3.976405 7.538138 9.528410 4.813339 6.204942 21 C 4.692541 8.593976 10.877066 6.128942 7.180420 22 C 6.062933 9.817844 11.700731 7.012634 8.120766 23 C 6.751497 10.111870 11.319473 6.818413 8.211226 24 C 6.280709 9.233876 10.028946 5.662970 7.370270 25 C 4.968413 7.923490 9.063531 4.531783 6.325124 26 C 5.196230 2.367321 3.612968 2.342030 2.888110 27 C 6.352406 3.616758 2.342130 2.627640 3.656815 28 C 7.499032 4.070790 1.339455 4.009274 4.611449 29 C 7.723729 3.612023 2.343704 4.918403 4.959135 30 C 6.809388 2.344366 3.599320 4.772197 4.416753 31 C 5.508807 1.358189 4.052457 3.662919 3.382978 32 H 8.245491 6.285178 6.281359 4.898757 3.110336 33 H 6.277672 2.707201 5.705191 4.607350 2.128245 34 H 4.198585 4.761456 5.713314 0.969055 3.361329 35 H 2.833661 2.346503 6.086019 3.345552 4.031723 36 H 2.447691 7.110346 10.562648 6.079812 6.841524 37 H 4.415049 8.578489 11.375288 6.623373 7.383926 38 H 6.760720 10.661917 12.741501 8.029814 8.954267 39 H 7.103639 9.694920 9.899482 5.846607 7.722779 40 H 4.904656 7.334373 8.064032 3.682219 5.837096 41 H 6.510219 4.498934 2.587506 2.230331 3.894791 42 H 8.747439 4.499509 2.580164 5.956868 5.919510 43 H 7.237051 2.554117 4.496858 5.736602 5.077898 44 H 3.719803 2.312934 6.376132 3.345751 2.054701 45 H 3.612504 3.890855 6.708700 2.588854 2.049039 46 H 4.228186 4.800523 5.421626 2.540386 5.189097 47 H 3.537136 4.578626 6.414568 3.889750 5.936334 48 H 4.641126 3.726748 4.689438 3.248720 5.187132 6 7 8 9 10 6 N 0.000000 7 N 2.262326 0.000000 8 N 4.789088 6.651759 0.000000 9 N 9.722684 11.943832 7.610732 0.000000 10 C 1.318231 1.356434 6.091675 10.758566 0.000000 11 C 2.203902 1.314121 5.746552 11.697168 2.078432 12 C 2.430423 3.584118 3.283673 9.919866 3.457540 13 C 3.221941 4.405593 2.963347 9.987115 4.230430 14 C 4.648995 5.823625 2.467682 10.018742 5.719006 15 C 5.703278 6.882723 3.141669 10.298232 6.731173 16 C 4.935718 6.455281 1.300119 8.868134 6.158316 17 C 6.394324 8.086322 2.300916 7.743569 7.658880 18 C 5.661582 7.581459 1.375923 6.846084 6.970946 19 C 8.793104 11.026628 6.469005 1.158626 9.885932 20 C 6.125523 8.233414 2.455158 5.380151 7.419822 21 C 7.069521 9.144881 3.722327 4.820229 8.320270 22 C 7.817188 9.967571 4.862421 3.501146 9.017296 23 C 7.735493 9.968045 5.072990 2.586822 8.903362 24 C 6.877446 9.134482 4.233084 3.505173 8.061832 25 C 6.021611 8.235438 2.855456 4.824599 7.281371 26 C 3.703039 4.172122 4.422200 11.350136 4.319624 27 C 4.083504 4.502930 5.190105 11.583084 4.516532 28 C 5.069768 4.942770 6.532019 12.912672 5.206023 29 C 5.673266 5.102965 7.190572 13.960780 5.692192 30 C 5.401632 4.802016 6.662739 13.776518 5.529945 31 C 4.468971 4.327487 5.338432 12.532000 4.867653 32 H 2.092424 2.143102 6.809601 10.746208 1.076918 33 H 3.226272 2.143939 6.094254 12.476040 3.137052 34 H 3.386309 5.292276 2.029569 8.173783 4.614513 35 H 5.083608 5.902050 3.315772 10.920701 6.033115 36 H 7.280472 8.952722 3.338979 7.695862 8.525962 37 H 7.417683 9.362345 4.060806 5.622590 8.650068 38 H 8.653764 10.757468 5.819710 3.477031 9.818862 39 H 7.105644 9.360493 4.870866 3.484940 8.220991 40 H 5.547960 7.728871 2.501091 5.639164 6.797883 41 H 3.998024 4.827026 4.948186 10.815319 4.534823 42 H 6.589084 5.792475 8.259631 14.971836 6.466178 43 H 6.158841 5.302202 7.411859 14.658070 6.203227 44 H 3.273909 3.914221 3.772779 10.653305 4.104211 45 H 2.579209 4.190006 2.673489 8.939973 3.785438 46 H 5.611600 7.031851 2.937526 9.550198 6.683771 47 H 6.658559 7.847677 3.447052 10.481833 7.723460 48 H 5.917237 6.798534 4.141942 11.245221 6.788976 11 12 13 14 15 11 C 0.000000 12 C 2.509330 0.000000 13 C 3.416702 1.547114 0.000000 14 C 4.702697 2.531785 1.561718 0.000000 15 C 5.856930 3.896287 2.547910 1.528988 0.000000 16 C 5.373834 2.892476 2.506850 1.498936 2.477775 17 C 7.072777 4.645838 4.779339 3.903489 4.685830 18 C 6.697235 4.259065 4.247383 3.658427 4.332868 19 C 10.705889 8.843062 8.905415 8.891440 9.203204 20 C 7.524873 5.236954 5.261531 4.916128 5.446864 21 C 8.468264 6.265705 6.496691 6.126500 6.741153 22 C 9.423136 7.345776 7.562426 7.319244 7.844109 23 C 9.538256 7.550852 7.604994 7.515953 7.879365 24 C 8.708799 6.720807 6.581340 6.570056 6.809205 25 C 7.670992 5.524469 5.328755 5.212171 5.507112 26 C 3.259301 2.525840 1.516970 2.515417 3.006251 27 C 3.943040 3.625511 2.523370 3.559543 3.578736 28 C 4.531222 4.763813 3.792551 4.700220 4.583428 29 C 4.582533 5.102203 4.331985 5.070000 5.085474 30 C 3.997738 4.386763 3.831958 4.401432 4.702597 31 C 3.290553 3.087136 2.547943 3.127877 3.706080 32 H 3.117341 4.442369 5.132796 6.640810 7.573696 33 H 1.077624 2.830855 3.658191 4.710684 5.873043 34 H 4.603675 2.599883 1.920321 2.527089 3.068253 35 H 4.668834 2.762383 2.159427 1.090509 2.156227 36 H 7.949984 5.591856 5.831243 4.937257 5.689389 37 H 8.608818 6.408098 6.778504 6.291595 7.028071 38 H 10.226585 8.200636 8.518939 8.249793 8.825730 39 H 9.039285 7.191281 6.928580 7.044123 7.141434 40 H 7.165463 5.053055 4.618253 4.582509 4.721938 41 H 4.418420 3.873399 2.715388 3.788507 3.672782 42 H 5.406119 6.149139 5.411250 6.114102 6.043012 43 H 4.482262 5.046472 4.675738 5.087302 5.451674 44 H 2.665408 1.087390 2.178401 2.673829 4.141224 45 H 3.284026 1.087797 2.157225 2.833718 4.199281 46 H 6.141939 4.161619 2.760248 2.154090 1.087940 47 H 6.759961 4.691485 3.500033 2.167285 1.088797 48 H 5.806746 4.235890 2.801754 2.164206 1.088543 16 17 18 19 20 16 C 0.000000 17 C 2.425954 0.000000 18 C 2.222464 1.366986 0.000000 19 C 7.718677 6.598848 5.687471 0.000000 20 C 3.585515 2.529984 1.466047 4.221534 0.000000 21 C 4.709556 3.022113 2.496039 3.710428 1.397601 22 C 5.960903 4.396356 3.763611 2.447694 2.416288 23 C 6.306950 5.195544 4.259288 1.428198 2.793339 24 C 5.522021 4.930405 3.751849 2.449354 2.415937 25 C 4.141936 3.752935 2.477644 3.713017 1.397121 26 C 3.835420 6.193667 5.732093 10.294251 6.750962 27 C 4.835251 7.200436 6.551843 10.588364 7.393700 28 C 6.077443 8.476263 7.894965 11.935305 8.769727 29 C 6.520110 8.907066 8.515406 12.944937 9.535556 30 C 5.821493 8.121200 7.908425 12.713719 9.053409 31 C 4.491812 6.768689 6.556466 11.451282 7.717944 32 H 7.019387 8.422079 7.637165 9.957473 7.914775 33 H 5.499318 7.239155 7.042855 11.448273 8.023937 34 H 2.529259 4.275716 3.263842 7.120558 3.851744 35 H 2.116157 4.252685 4.323103 9.779798 5.689281 36 H 3.481351 1.076005 2.203994 6.591048 2.927891 37 H 4.814606 2.731631 2.718655 4.574327 2.152931 38 H 6.848430 5.060044 4.636382 2.663116 3.397041 39 H 6.161811 5.867021 4.619086 2.666515 3.396386 40 H 3.756280 4.016561 2.671362 4.586518 2.141209 41 H 4.860107 7.124357 6.298552 9.862972 6.959742 42 H 7.577847 9.966760 9.587889 13.969848 10.604901 43 H 6.462172 8.661449 8.591441 13.578223 9.806919 44 H 3.061213 4.680295 4.610384 9.553152 5.752309 45 H 2.612759 3.914674 3.435662 7.859789 4.298509 46 H 2.746427 4.794775 4.155879 8.491822 5.032137 47 H 2.700493 4.527181 4.398041 9.379465 5.562189 48 H 3.426843 5.714321 5.381667 10.167112 6.485384 21 22 23 24 25 21 C 0.000000 22 C 1.381172 0.000000 23 C 2.405181 1.397853 0.000000 24 C 2.779021 2.417213 1.396773 0.000000 25 C 2.406714 2.780449 2.406115 1.382443 0.000000 26 C 8.006940 9.054130 9.029301 7.937111 6.724473 27 C 8.714509 9.636265 9.416130 8.208083 7.111543 28 C 10.091336 11.018632 10.782305 9.556148 8.478264 29 C 10.813212 11.837690 11.731255 10.565781 9.410548 30 C 10.259123 11.376846 11.431053 10.364155 9.128609 31 C 8.900137 10.036492 10.144448 9.126459 7.864645 32 H 8.766473 9.323371 9.097966 8.272293 7.647417 33 H 8.959902 10.010109 10.221928 9.411160 8.289920 34 H 5.171565 6.047395 5.879125 4.756986 3.587397 35 H 6.790471 8.055325 8.380913 7.520614 6.148965 36 H 2.919835 4.238429 5.259725 5.269677 4.275330 37 H 1.081312 2.128786 3.380971 3.860088 3.390252 38 H 2.142268 1.080361 2.148104 3.394282 3.860762 39 H 3.859404 3.394617 2.147323 1.080406 2.142654 40 H 3.382857 3.860336 3.387347 2.139890 1.079935 41 H 8.304412 9.113958 8.760123 7.495392 6.496415 42 H 11.888829 12.904940 12.773333 11.588439 10.451935 43 H 10.960042 12.128081 12.268533 11.252580 9.987188 44 H 6.679903 7.857283 8.220528 7.487018 6.243056 45 H 5.252431 6.311634 6.566842 5.830244 4.667233 46 H 6.390742 7.364521 7.230746 6.066195 4.844137 47 H 6.769734 7.909617 8.042791 7.062474 5.759952 48 H 7.794866 8.883132 8.867246 7.745178 6.473279 26 27 28 29 30 26 C 0.000000 27 C 1.390691 0.000000 28 C 2.398983 1.382772 0.000000 29 C 2.815042 2.423804 1.382609 0.000000 30 C 2.436467 2.783121 2.378422 1.387525 0.000000 31 C 1.389516 2.373387 2.713014 2.384891 1.379974 32 H 5.220039 5.218209 5.839197 6.423513 6.418406 33 H 3.298512 4.155603 4.571509 4.309330 3.474913 34 H 3.183432 3.589231 4.971459 5.853249 5.616086 35 H 2.703307 3.936414 4.873765 4.939457 4.025519 36 H 7.237761 8.269458 9.538181 9.933623 9.099623 37 H 8.289802 9.135479 10.493373 11.098193 10.420620 38 H 10.022692 10.651966 12.034670 12.820498 12.310885 39 H 8.176020 8.266137 9.567652 10.672478 10.610125 40 H 5.920567 6.187438 7.534739 8.522348 8.337083 41 H 2.139504 1.078136 2.143360 3.396538 3.861156 42 H 3.894372 3.393716 2.137984 1.079634 2.159455 43 H 3.399086 3.862498 3.373410 2.160360 1.080011 44 H 2.875944 4.168999 5.145593 5.204561 4.236065 45 H 3.446191 4.435166 5.672489 6.126411 5.453544 46 H 3.356134 3.618028 4.724731 5.487040 5.321511 47 H 3.999679 4.622391 5.534801 5.918509 5.449886 48 H 2.664567 3.047782 3.805929 4.219721 3.951326 31 32 33 34 35 31 C 0.000000 32 H 5.842932 0.000000 33 H 2.877788 4.148040 0.000000 34 H 4.418804 5.252669 5.157471 0.000000 35 H 2.790551 7.032756 4.431451 3.528440 0.000000 36 H 7.751291 9.266040 8.092717 5.309942 5.194280 37 H 9.044495 9.167119 9.004610 5.702322 6.803674 38 H 10.956692 10.102280 10.798321 7.067849 8.924893 39 H 9.443281 8.329844 9.801255 5.026467 8.055830 40 H 7.130091 7.186312 7.784918 2.794835 5.599870 41 H 3.357049 5.089430 4.840851 3.145787 4.416400 42 H 3.376732 7.122234 5.081576 6.901590 5.937990 43 H 2.127814 7.111999 3.742169 6.533580 4.514003 44 H 2.948534 5.146871 2.581583 3.521033 2.465004 45 H 4.132213 4.645876 3.732838 2.362127 3.245070 46 H 4.347221 7.416147 6.336132 2.607138 3.053067 47 H 4.501204 8.586241 6.693727 3.902839 2.518042 48 H 3.198663 7.636159 5.732186 3.698327 2.478231 36 37 38 39 40 36 H 0.000000 37 H 2.296940 0.000000 38 H 4.700064 2.456198 0.000000 39 H 6.281204 4.940428 4.283892 0.000000 40 H 4.740935 4.280244 4.940668 2.472644 0.000000 41 H 8.197821 8.838263 10.154028 7.449066 5.521485 42 H 10.988457 12.176944 13.892267 11.657101 9.544093 43 H 9.586564 11.035270 13.027404 11.553112 9.242037 44 H 5.547590 6.654629 8.647609 8.047066 5.850612 45 H 4.818312 5.403053 7.143440 6.380629 4.347107 46 H 5.810122 6.835126 8.391393 6.284417 3.952747 47 H 5.427148 6.972176 8.845519 7.465332 5.082505 48 H 6.716941 8.085591 9.875747 7.998734 5.622567 41 42 43 44 45 41 H 0.000000 42 H 4.275485 0.000000 43 H 4.940561 2.521891 0.000000 44 H 4.625766 6.213789 4.689141 0.000000 45 H 4.473303 7.183435 6.118235 1.769837 0.000000 46 H 3.386906 6.440173 6.183634 4.648000 4.310930 47 H 4.739323 6.823589 6.074341 4.784825 4.893221 48 H 3.332222 5.110340 4.705809 4.428225 4.766095 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766843 1.768472 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394960 0.0704285 0.0655752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.2724734941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2326714988 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.001533 0.000142 -0.000063 Rot= 1.000000 -0.000004 -0.000021 0.000033 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872172 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009913 0.000005879 -0.000009712 2 9 0.000009803 -0.000001962 -0.000003304 3 9 0.000003407 -0.000001745 -0.000000620 4 8 0.000012114 0.000028481 -0.000067706 5 7 -0.000025733 0.000009649 -0.000034312 6 7 -0.000024645 0.000038392 0.000015723 7 7 -0.000027290 -0.000007386 0.000011724 8 7 -0.000034204 -0.000007536 0.000018256 9 7 0.000003525 -0.000015475 0.000011442 10 6 0.000071346 -0.000009406 -0.000013751 11 6 -0.000024805 -0.000011599 0.000016334 12 6 -0.000011478 0.000002721 -0.000010045 13 6 -0.000022631 -0.000010187 -0.000014125 14 6 0.000013794 0.000025205 0.000002376 15 6 -0.000009702 -0.000006596 0.000001593 16 6 -0.000008945 -0.000014423 -0.000030367 17 6 0.000006020 -0.000016247 -0.000017860 18 6 0.000018368 -0.000000954 0.000037362 19 6 -0.000030001 0.000045019 -0.000038836 20 6 0.000014254 0.000008204 -0.000024017 21 6 -0.000011968 -0.000009995 -0.000006253 22 6 0.000019245 -0.000004831 0.000012538 23 6 0.000012586 -0.000020412 0.000000641 24 6 -0.000020030 -0.000000823 0.000007829 25 6 0.000005091 0.000006546 0.000025384 26 6 -0.000000639 0.000015969 -0.000012577 27 6 -0.000011171 0.000011135 0.000008191 28 6 0.000001173 0.000003666 0.000013263 29 6 -0.000005859 0.000002724 0.000000653 30 6 -0.000007759 0.000004404 0.000008164 31 6 0.000019155 -0.000018108 -0.000002455 32 1 0.000007606 0.000006289 0.000004962 33 1 0.000024488 -0.000010391 0.000019415 34 1 -0.000010554 -0.000018142 0.000058663 35 1 0.000007986 -0.000002352 0.000002592 36 1 0.000001273 0.000003805 -0.000009205 37 1 0.000004960 -0.000005320 0.000004647 38 1 -0.000000352 0.000000584 -0.000004803 39 1 -0.000006399 0.000004643 0.000003266 40 1 0.000001237 -0.000006430 0.000009831 41 1 0.000002594 0.000002592 -0.000000265 42 1 0.000002783 0.000001372 0.000001522 43 1 0.000010857 -0.000010131 0.000004490 44 1 0.000006395 -0.000012844 -0.000002554 45 1 -0.000000213 0.000000289 0.000001718 46 1 0.000001682 0.000000767 -0.000000519 47 1 0.000002675 -0.000003070 -0.000003394 48 1 0.000000051 -0.000001968 0.000004102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071346 RMS 0.000016832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061597 RMS 0.000010889 Search for a local minimum. Step number 60 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= 7.55D-08 DEPred=-7.57D-10 R=-9.97D+01 Trust test=-9.97D+01 RLast= 2.71D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00003 0.00174 0.00237 0.00281 0.00525 Eigenvalues --- 0.00662 0.00757 0.00917 0.01379 0.01613 Eigenvalues --- 0.01785 0.01822 0.01880 0.01971 0.02092 Eigenvalues --- 0.02109 0.02121 0.02161 0.02169 0.02171 Eigenvalues --- 0.02191 0.02207 0.02224 0.02236 0.02258 Eigenvalues --- 0.02278 0.02311 0.02345 0.02412 0.02489 Eigenvalues --- 0.02530 0.03476 0.03686 0.04149 0.04725 Eigenvalues --- 0.04776 0.04862 0.05084 0.05343 0.05578 Eigenvalues --- 0.05614 0.05705 0.05756 0.06329 0.07132 Eigenvalues --- 0.07873 0.08522 0.08575 0.09336 0.12264 Eigenvalues --- 0.14300 0.14431 0.14847 0.15332 0.15582 Eigenvalues --- 0.15810 0.15930 0.15981 0.15996 0.16019 Eigenvalues --- 0.16035 0.16071 0.16101 0.16592 0.17196 Eigenvalues --- 0.18317 0.19418 0.19895 0.20930 0.22042 Eigenvalues --- 0.22164 0.22495 0.22732 0.23348 0.23554 Eigenvalues --- 0.23758 0.24133 0.24323 0.24595 0.24911 Eigenvalues --- 0.25017 0.25380 0.25872 0.26386 0.27017 Eigenvalues --- 0.27599 0.28806 0.29601 0.29801 0.30499 Eigenvalues --- 0.32195 0.33871 0.35378 0.35857 0.37564 Eigenvalues --- 0.38356 0.38699 0.39076 0.40954 0.42025 Eigenvalues --- 0.43326 0.43408 0.45514 0.45618 0.45836 Eigenvalues --- 0.46311 0.47039 0.47141 0.47523 0.48083 Eigenvalues --- 0.48136 0.48308 0.49109 0.49200 0.49550 Eigenvalues --- 0.50415 0.50594 0.51062 0.51668 0.52768 Eigenvalues --- 0.54148 0.54675 0.56280 0.58743 0.59827 Eigenvalues --- 0.61714 0.62112 0.63181 0.63338 0.64699 Eigenvalues --- 0.65616 0.66221 0.67366 0.68130 0.70844 Eigenvalues --- 0.78646 0.83045 1.38316 Eigenvalue 1 is 2.89D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.36768 0.35516 0.34806 0.26242 0.24989 D68 D59 D57 D58 D13 1 0.24279 -0.16176 -0.15909 -0.15823 -0.15629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.51643159D-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=T Rises=F RFO-DIIS coefs: 0.02809 1.25818 -0.28627 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00089815 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27791 -0.00002 -0.00003 0.00000 -0.00003 3.27788 R2 3.23835 0.00001 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00001 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53120 0.00000 0.00001 0.00000 0.00001 2.53122 R5 2.64682 -0.00001 0.00000 0.00001 0.00001 2.64683 R6 1.83125 0.00006 0.00012 -0.00001 0.00012 1.83137 R7 2.54715 0.00002 0.00001 0.00001 0.00002 2.54717 R8 2.54400 -0.00004 -0.00007 -0.00001 -0.00008 2.54392 R9 2.71737 0.00001 0.00001 -0.00000 0.00001 2.71738 R10 2.49110 0.00001 0.00003 -0.00000 0.00003 2.49112 R11 2.56329 0.00001 0.00003 0.00001 0.00004 2.56333 R12 2.48333 0.00001 -0.00000 -0.00001 -0.00001 2.48332 R13 2.45687 0.00001 0.00001 -0.00000 0.00000 2.45687 R14 2.60012 0.00000 0.00002 -0.00000 0.00001 2.60013 R15 2.18949 0.00002 0.00001 0.00000 0.00001 2.18950 R16 2.03508 0.00001 0.00001 0.00001 0.00002 2.03510 R17 2.03641 -0.00003 -0.00008 -0.00000 -0.00008 2.03633 R18 2.92362 0.00000 0.00002 0.00001 0.00004 2.92366 R19 2.05487 -0.00001 -0.00003 0.00000 -0.00003 2.05484 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95122 -0.00000 -0.00005 -0.00002 -0.00007 2.95115 R22 2.86666 -0.00001 -0.00004 -0.00000 -0.00004 2.86661 R23 2.88937 0.00000 0.00001 0.00000 0.00001 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06076 -0.00001 -0.00002 -0.00001 -0.00002 2.06074 R26 2.05591 -0.00000 -0.00001 0.00001 -0.00000 2.05591 R27 2.05753 0.00000 -0.00000 0.00000 -0.00000 2.05753 R28 2.05705 -0.00001 -0.00001 0.00000 -0.00001 2.05704 R29 2.58323 -0.00001 -0.00001 -0.00000 -0.00001 2.58322 R30 2.03336 -0.00001 -0.00002 0.00000 -0.00002 2.03334 R31 2.77043 0.00000 -0.00002 -0.00001 -0.00003 2.77040 R32 2.69890 -0.00005 -0.00010 -0.00002 -0.00012 2.69879 R33 2.64108 0.00001 0.00002 0.00000 0.00002 2.64111 R34 2.64018 -0.00002 -0.00003 -0.00001 -0.00004 2.64014 R35 2.61004 0.00001 0.00002 -0.00000 0.00002 2.61006 R36 2.04338 -0.00001 -0.00001 0.00000 -0.00001 2.04337 R37 2.64156 -0.00002 -0.00003 -0.00000 -0.00003 2.64153 R38 2.04159 -0.00000 -0.00002 0.00000 -0.00001 2.04157 R39 2.63952 -0.00003 -0.00005 -0.00001 -0.00006 2.63946 R40 2.61244 -0.00003 -0.00005 -0.00000 -0.00006 2.61238 R41 2.04167 -0.00001 -0.00002 0.00000 -0.00002 2.04165 R42 2.04078 -0.00001 -0.00002 0.00000 -0.00002 2.04076 R43 2.62802 -0.00002 -0.00004 -0.00000 -0.00004 2.62798 R44 2.62580 -0.00003 -0.00007 -0.00000 -0.00007 2.62573 R45 2.61306 -0.00001 -0.00002 0.00000 -0.00002 2.61304 R46 2.03738 -0.00000 -0.00000 0.00000 -0.00000 2.03738 R47 2.61275 0.00000 0.00001 -0.00000 0.00001 2.61276 R48 2.62204 -0.00001 -0.00001 0.00000 -0.00001 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60777 -0.00002 -0.00003 -0.00001 -0.00003 2.60774 R51 2.04092 -0.00001 -0.00004 0.00000 -0.00004 2.04088 A1 1.56067 0.00001 0.00001 -0.00000 0.00001 1.56068 A2 1.86485 -0.00001 -0.00012 0.00001 -0.00010 1.86475 A3 1.91599 -0.00002 -0.00003 -0.00001 -0.00003 1.91596 A4 2.11965 0.00001 0.00003 -0.00001 0.00002 2.11967 A5 2.24489 0.00001 0.00001 0.00001 0.00003 2.24492 A6 1.78084 0.00003 0.00008 0.00000 0.00008 1.78092 A7 1.78363 0.00002 0.00005 0.00000 0.00005 1.78369 A8 1.95949 0.00003 0.00008 0.00000 0.00008 1.95957 A9 2.01613 -0.00005 -0.00011 -0.00001 -0.00012 2.01601 A10 2.11944 0.00003 0.00007 0.00001 0.00007 2.11951 A11 2.14759 0.00002 0.00004 0.00000 0.00004 2.14763 A12 1.92814 0.00001 0.00002 0.00001 0.00002 1.92816 A13 2.13676 -0.00001 -0.00001 -0.00001 -0.00002 2.13674 A14 2.21825 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97398 0.00002 0.00007 0.00001 0.00008 1.97405 A16 1.88672 -0.00000 -0.00001 0.00000 -0.00001 1.88671 A17 1.87850 -0.00001 0.00002 -0.00001 0.00001 1.87851 A18 1.92578 -0.00001 -0.00008 0.00000 -0.00008 1.92570 A19 1.89642 -0.00001 0.00001 -0.00001 0.00001 1.89643 A20 1.90080 0.00000 -0.00001 0.00000 -0.00001 1.90079 A21 1.92036 0.00000 0.00002 -0.00000 0.00002 1.92038 A22 1.92720 0.00001 -0.00001 0.00000 -0.00001 1.92719 A23 1.86251 -0.00001 -0.00000 0.00001 0.00000 1.86251 A24 1.90332 -0.00001 -0.00003 -0.00002 -0.00005 1.90327 A25 1.93800 0.00000 -0.00009 0.00001 -0.00008 1.93791 A26 1.91237 0.00001 0.00012 0.00000 0.00012 1.91249 A27 1.93813 0.00001 0.00008 0.00001 0.00009 1.93822 A28 1.91924 0.00000 0.00003 0.00001 0.00004 1.91927 A29 1.87953 -0.00001 -0.00003 -0.00000 -0.00003 1.87950 A30 1.91685 -0.00001 -0.00000 -0.00000 -0.00001 1.91685 A31 1.91404 0.00000 -0.00001 -0.00000 -0.00001 1.91403 A32 1.89522 -0.00000 -0.00008 -0.00000 -0.00008 1.89514 A33 1.91373 -0.00000 -0.00000 -0.00000 -0.00000 1.91373 A34 1.93110 0.00000 0.00002 0.00000 0.00002 1.93112 A35 1.92708 -0.00000 -0.00001 0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 0.00000 1.90099 A37 1.89442 0.00000 -0.00001 -0.00000 -0.00001 1.89441 A38 1.89589 -0.00000 -0.00001 0.00000 -0.00001 1.89587 A39 1.98508 -0.00002 -0.00005 -0.00000 -0.00005 1.98504 A40 2.14226 -0.00002 -0.00008 -0.00002 -0.00010 2.14217 A41 2.15582 0.00003 0.00013 0.00002 0.00015 2.15597 A42 1.92912 0.00001 0.00004 0.00000 0.00004 1.92917 A43 2.11103 -0.00001 -0.00004 -0.00000 -0.00005 2.11098 A44 2.24269 -0.00000 0.00001 -0.00000 0.00001 2.24270 A45 1.99036 -0.00003 -0.00008 -0.00001 -0.00009 1.99028 A46 2.08531 0.00001 0.00002 -0.00000 0.00002 2.08533 A47 2.20745 0.00002 0.00006 0.00001 0.00007 2.20752 A48 2.11671 0.00001 0.00002 0.00000 0.00002 2.11673 A49 2.09136 0.00000 0.00003 0.00000 0.00003 2.09139 A50 2.07511 -0.00001 -0.00004 -0.00000 -0.00005 2.07506 A51 2.10857 -0.00000 0.00001 0.00000 0.00001 2.10858 A52 2.09491 0.00001 0.00005 0.00000 0.00005 2.09496 A53 2.07953 -0.00001 -0.00006 -0.00000 -0.00006 2.07946 A54 2.09218 -0.00001 -0.00001 -0.00000 -0.00001 2.09217 A55 2.10306 0.00000 -0.00000 -0.00000 -0.00000 2.10305 A56 2.08790 0.00000 0.00001 0.00000 0.00002 2.08792 A57 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A58 2.09838 -0.00000 0.00001 0.00000 0.00001 2.09839 A59 2.09010 0.00000 -0.00001 0.00000 -0.00001 2.09010 A60 2.09329 0.00001 0.00002 0.00000 0.00002 2.09331 A61 2.08816 -0.00000 -0.00000 0.00000 -0.00000 2.08816 A62 2.10173 -0.00000 -0.00001 -0.00000 -0.00002 2.10172 A63 2.10706 0.00001 0.00003 0.00000 0.00003 2.10710 A64 2.07831 0.00000 0.00002 0.00001 0.00003 2.07833 A65 2.09779 -0.00001 -0.00005 -0.00001 -0.00006 2.09773 A66 2.10058 0.00000 0.00002 0.00001 0.00003 2.10060 A67 2.13661 -0.00001 -0.00003 -0.00000 -0.00003 2.13658 A68 2.04600 0.00000 0.00001 -0.00000 0.00001 2.04600 A69 2.09021 -0.00000 -0.00001 -0.00000 -0.00002 2.09019 A70 2.08737 0.00000 0.00002 0.00001 0.00003 2.08740 A71 2.10556 -0.00000 -0.00001 -0.00001 -0.00001 2.10555 A72 2.07185 -0.00000 -0.00001 -0.00000 -0.00001 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0.00000 0.00003 0.00000 0.00003 -1.09961 D62 0.99983 0.00000 0.00002 0.00001 0.00003 0.99986 D63 2.30270 -0.00001 0.00001 0.00002 0.00002 2.30272 D64 -0.84536 -0.00000 0.00047 0.00000 0.00047 -0.84489 D65 -1.84264 0.00000 0.00013 0.00003 0.00016 -1.84248 D66 1.29249 0.00001 0.00059 0.00001 0.00060 1.29309 D67 0.25026 -0.00000 0.00007 0.00002 0.00009 0.25035 D68 -2.89780 0.00001 0.00053 0.00001 0.00053 -2.89727 D69 -0.01043 -0.00001 -0.00018 -0.00001 -0.00019 -0.01062 D70 -3.13999 -0.00001 -0.00019 -0.00001 -0.00020 -3.14018 D71 3.10255 0.00000 0.00007 0.00000 0.00007 3.10262 D72 -0.02701 0.00000 0.00006 0.00000 0.00007 -0.02694 D73 2.88035 0.00000 -0.00023 -0.00002 -0.00025 2.88010 D74 -0.26180 -0.00000 -0.00027 -0.00003 -0.00030 -0.26210 D75 -0.27387 -0.00000 -0.00022 -0.00003 -0.00025 -0.27412 D76 2.86717 -0.00000 -0.00027 -0.00003 -0.00030 2.86687 D77 3.12994 0.00000 0.00011 0.00001 0.00012 3.13005 D78 -0.03212 -0.00000 -0.00003 -0.00000 -0.00003 -0.03216 D79 -0.01110 0.00000 0.00015 0.00001 0.00016 -0.01094 D80 3.11002 -0.00000 0.00001 -0.00000 0.00001 3.11003 D81 -3.13326 0.00000 0.00005 0.00000 0.00006 -3.13320 D82 0.00082 -0.00000 -0.00008 -0.00000 -0.00009 0.00074 D83 0.00778 0.00000 0.00001 0.00000 0.00001 0.00780 D84 -3.14132 -0.00000 -0.00013 -0.00001 -0.00013 -3.14145 D85 0.00636 -0.00001 -0.00019 -0.00001 -0.00020 0.00616 D86 3.13808 -0.00000 -0.00014 -0.00001 -0.00015 3.13793 D87 -3.11494 -0.00000 -0.00005 -0.00000 -0.00006 -3.11500 D88 0.01678 0.00000 -0.00000 0.00000 -0.00000 0.01678 D89 3.14081 0.00000 0.00005 0.00000 0.00005 3.14086 D90 0.00181 0.00000 0.00007 0.00000 0.00007 0.00188 D91 0.00901 -0.00000 -0.00001 0.00000 -0.00000 0.00900 D92 -3.13000 0.00000 0.00002 0.00000 0.00002 -3.12998 D93 3.13911 0.00000 0.00011 0.00001 0.00012 3.13923 D94 -0.00000 0.00000 0.00003 0.00000 0.00003 0.00003 D95 -0.00507 0.00000 0.00009 0.00001 0.00010 -0.00497 D96 3.13900 -0.00000 0.00001 0.00000 0.00001 3.13901 D97 0.00021 -0.00000 -0.00013 -0.00001 -0.00014 0.00007 D98 -3.13379 -0.00000 0.00001 -0.00000 0.00000 -3.13378 D99 3.13930 -0.00000 -0.00005 -0.00000 -0.00005 3.13925 D100 0.00531 0.00000 0.00009 0.00000 0.00009 0.00540 D101 3.13449 -0.00000 0.00007 -0.00000 0.00007 3.13456 D102 -0.01713 0.00000 0.00006 0.00000 0.00006 -0.01706 D103 -0.00490 -0.00000 -0.00006 0.00000 -0.00006 -0.00496 D104 3.12666 -0.00000 -0.00007 0.00001 -0.00007 3.12660 D105 0.03258 0.00000 -0.00001 0.00002 0.00001 0.03259 D106 -3.13455 0.00000 -0.00006 0.00000 -0.00006 -3.13462 D107 -3.11126 0.00000 0.00012 0.00002 0.00014 -3.11112 D108 0.00479 0.00000 0.00007 -0.00000 0.00007 0.00486 D109 -3.13952 0.00000 0.00006 -0.00000 0.00006 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D111 0.01220 0.00000 0.00007 -0.00001 0.00006 0.01226 D112 -3.13193 -0.00000 0.00001 -0.00001 0.00001 -3.13192 D113 -3.13797 -0.00000 -0.00001 0.00000 -0.00001 -3.13798 D114 -0.00488 -0.00000 -0.00006 0.00001 -0.00005 -0.00493 D115 0.00616 0.00000 0.00005 0.00000 0.00005 0.00621 D116 3.13926 0.00000 -0.00001 0.00001 -0.00000 3.13926 D117 -0.00623 -0.00000 -0.00004 0.00000 -0.00004 -0.00627 D118 3.12998 -0.00000 -0.00004 -0.00000 -0.00005 3.12993 D119 -3.13918 0.00000 0.00002 -0.00001 0.00001 -3.13917 D120 -0.00297 0.00000 0.00001 -0.00001 0.00000 -0.00296 D121 3.11717 -0.00000 -0.00007 -0.00002 -0.00009 3.11708 D122 0.00084 -0.00000 -0.00002 -0.00000 -0.00002 0.00082 D123 -0.01917 -0.00000 -0.00007 -0.00002 -0.00008 -0.01925 D124 -3.13551 -0.00000 -0.00002 0.00000 -0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.003994 0.000006 NO RMS Displacement 0.000898 0.000004 NO Predicted change in Energy=-7.574821D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904978 8.064303 6.675699 2 9 0 -1.752080 11.004199 3.035835 3 9 0 2.296342 9.258766 -0.100008 4 8 0 1.182303 8.323136 4.443804 5 7 0 1.088831 11.261592 5.002167 6 7 0 2.345342 11.047087 5.440364 7 7 0 2.230138 12.965995 4.247725 8 7 0 -0.469177 7.321255 6.504808 9 7 0 3.560768 4.031808 12.060153 10 6 0 2.985781 12.095811 4.963096 11 6 0 1.043329 12.403364 4.290483 12 6 0 0.041181 10.303170 5.229387 13 6 0 0.060701 9.131461 4.219270 14 6 0 -1.251234 8.299389 4.378408 15 6 0 -1.236338 7.070979 3.468131 16 6 0 -1.416644 7.872532 5.805728 17 6 0 -2.172748 7.350961 8.051058 18 6 0 -0.872579 7.022501 7.785900 19 6 0 2.813044 4.542524 11.337305 20 6 0 0.073909 6.393671 8.712176 21 6 0 -0.174329 6.353343 10.086976 22 6 0 0.717569 5.746445 10.949448 23 6 0 1.888250 5.170072 10.448197 24 6 0 2.150165 5.213511 9.076922 25 6 0 1.249476 5.820041 8.221382 26 6 0 0.169090 9.642186 2.795002 27 6 0 1.207108 9.216997 1.972999 28 6 0 1.289308 9.684002 0.674082 29 6 0 0.369498 10.570346 0.144969 30 6 0 -0.666681 11.007022 0.957898 31 6 0 -0.744657 10.537896 2.253319 32 1 0 4.037197 12.242282 5.144325 33 1 0 0.133721 12.770107 3.844062 34 1 0 1.064415 7.914970 5.314833 35 1 0 -2.087817 8.945200 4.109634 36 1 0 -2.732554 7.191904 8.956092 37 1 0 -1.064002 6.817235 10.490103 38 1 0 0.522207 5.721185 12.011691 39 1 0 3.056697 4.769570 8.691735 40 1 0 1.444399 5.849606 7.159607 41 1 0 1.945731 8.532846 2.358680 42 1 0 0.472484 10.911494 -0.874157 43 1 0 -1.409195 11.707105 0.604439 44 1 0 -0.911028 10.826175 5.183063 45 1 0 0.174114 9.901086 6.231365 46 1 0 -0.369836 6.454996 3.699106 47 1 0 -2.138599 6.478001 3.608770 48 1 0 -1.177983 7.372882 2.423926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818793 0.000000 3 F 8.625002 5.410155 0.000000 4 O 4.664141 4.216762 4.771029 0.000000 5 N 5.382739 3.464605 5.612627 2.992495 0.000000 6 N 6.163515 4.751049 5.822045 3.125012 1.347905 7 N 7.502736 4.601672 5.714080 4.763669 2.185579 8 N 2.552342 5.219548 7.417926 2.824693 4.495728 9 N 9.330554 12.580895 13.296217 9.059877 10.401702 10 C 7.340784 5.230036 5.844585 4.213701 2.072647 11 C 6.332917 3.368400 5.543911 4.085472 1.346184 12 C 3.972933 2.918715 5.880390 2.416575 1.437975 13 C 3.996013 2.862489 4.865230 1.400641 2.491473 14 C 2.840365 3.060939 5.793265 2.434532 3.826177 15 C 3.749605 3.990375 5.477030 2.893037 5.031989 16 C 1.734578 4.194301 7.112358 2.968570 4.290553 17 C 1.713660 6.218968 9.489592 5.021332 5.935206 18 C 2.539399 6.260237 8.788088 4.133255 5.437480 19 C 8.174917 11.467694 12.382328 8.029489 9.394293 20 C 3.976433 7.537377 9.529038 4.813561 6.204102 21 C 4.692615 8.592924 10.877515 6.129104 7.179258 22 C 6.063023 9.816742 11.701256 7.012754 8.119410 23 C 6.751544 10.110991 11.320273 6.818571 8.210050 24 C 6.280713 9.233326 10.030029 5.663242 7.369487 25 C 4.968434 7.923051 9.064562 4.532118 6.324526 26 C 5.196096 2.367272 3.612934 2.342017 2.887902 27 C 6.352428 3.616699 2.342121 2.627638 3.656531 28 C 7.498991 4.070730 1.339462 4.009266 4.610998 29 C 7.723527 3.611984 2.343712 4.918393 4.958592 30 C 6.809025 2.344339 3.599315 4.772162 4.416191 31 C 5.508456 1.358187 4.052407 3.662862 3.382540 32 H 8.245872 6.284450 6.279727 4.899067 3.110438 33 H 6.276659 2.707011 5.706324 4.608119 2.128159 34 H 4.198849 4.761282 5.713486 0.969117 3.361284 35 H 2.833447 2.346325 6.086071 3.345492 4.031548 36 H 2.447653 7.109456 10.562891 6.080011 6.840970 37 H 4.415207 8.577309 11.375563 6.623545 7.382712 38 H 6.760815 10.660610 12.741871 8.029869 8.952686 39 H 7.103607 9.694542 9.900796 5.846888 7.722160 40 H 4.904705 7.334357 8.065369 3.682747 5.836999 41 H 6.510419 4.498881 2.587476 2.230368 3.894657 42 H 8.747232 4.499480 2.580170 5.956857 5.918922 43 H 7.236544 2.554082 4.496844 5.736535 5.077266 44 H 3.719104 2.312930 6.376114 3.345705 2.054690 45 H 3.612757 3.890822 6.708406 2.588772 2.049051 46 H 4.228111 4.800602 5.422444 2.540406 5.189320 47 H 3.536911 4.578659 6.415325 3.889755 5.936379 48 H 4.640920 3.726995 4.690175 3.248668 5.187277 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789194 6.651602 0.000000 9 N 9.721780 11.942542 7.610702 0.000000 10 C 1.318245 1.356455 6.091798 10.757648 0.000000 11 C 2.203850 1.314114 5.746194 11.695650 2.078489 12 C 2.430449 3.584108 3.283136 9.918510 3.457621 13 C 3.221844 4.405782 2.963325 9.986810 4.230454 14 C 4.648974 5.823594 2.467779 10.018823 5.719002 15 C 5.703295 6.882982 3.142066 10.299108 6.731282 16 C 4.935974 6.455212 1.300120 8.868124 6.158528 17 C 6.394545 8.085750 2.300853 7.743567 7.658951 18 C 5.661612 7.580941 1.375931 6.846024 6.970914 19 C 8.792155 11.025279 6.468953 1.158634 9.884965 20 C 6.125230 8.232623 2.455164 5.380106 7.419502 21 C 7.069015 9.143603 3.722327 4.820157 8.319638 22 C 7.816422 9.966085 4.862430 3.501061 9.016410 23 C 7.734767 9.966903 5.073004 2.586768 8.902627 24 C 6.877009 9.133923 4.233121 3.505124 8.061506 25 C 6.021378 8.235066 2.855528 4.824522 7.281242 26 C 3.702400 4.172054 4.422303 11.350016 4.319104 27 C 4.082576 4.502883 5.190478 11.583462 4.515743 28 C 5.068595 4.942425 6.532397 12.913150 5.204852 29 C 5.672077 5.102326 7.190794 13.960957 5.690899 30 C 5.400592 4.801260 6.662739 13.776248 5.528793 31 C 4.468179 4.326976 5.338335 12.531555 4.866843 32 H 2.092487 2.143155 6.809907 10.745583 1.076928 33 H 3.226182 2.143893 6.093689 12.474241 3.137062 34 H 3.386250 5.292493 2.029887 8.173743 4.614629 35 H 5.083471 5.901745 3.315728 10.920563 6.032922 36 H 7.280647 8.951936 3.338922 7.695928 8.525942 37 H 7.417219 9.360870 4.060841 5.622469 8.649388 38 H 8.652826 10.755625 5.819694 3.476952 9.817726 39 H 7.105255 9.360225 4.870887 3.484914 8.220802 40 H 5.548090 7.729129 2.501257 5.639040 6.798205 41 H 3.997233 4.827234 4.948748 10.816019 4.534248 42 H 6.587804 5.791718 8.259883 14.972106 6.464734 43 H 6.157788 5.301234 7.411725 14.657562 6.202000 44 H 3.273982 3.914155 3.771830 10.651515 4.104325 45 H 2.579386 4.189956 2.672849 8.938267 3.785604 46 H 5.611726 7.032351 2.938067 9.551367 6.684058 47 H 6.658604 7.847815 3.447474 10.482963 7.723552 48 H 5.917137 6.798857 4.142302 11.246129 6.788990 11 12 13 14 15 11 C 0.000000 12 C 2.509314 0.000000 13 C 3.417013 1.547133 0.000000 14 C 4.702698 2.531727 1.561680 0.000000 15 C 5.857259 3.896298 2.547962 1.528992 0.000000 16 C 5.373628 2.892305 2.506851 1.498936 2.477772 17 C 7.071906 4.645304 4.779233 3.903468 4.685986 18 C 6.696442 4.258346 4.247302 3.658528 4.333336 19 C 10.704317 8.841659 8.905064 8.891492 9.204047 20 C 7.523800 5.235940 5.261357 4.916229 5.447522 21 C 8.466686 6.264482 6.496395 6.126545 6.741807 22 C 9.421386 7.344409 7.562083 7.319308 7.844887 23 C 9.536868 7.549592 7.604740 7.516071 7.880217 24 C 8.707989 6.719819 6.581259 6.570250 6.810075 25 C 7.670372 5.523627 5.328751 5.212405 5.507949 26 C 3.259581 2.525766 1.516947 2.515473 3.006566 27 C 3.943411 3.625358 2.523351 3.559698 3.579280 28 C 4.531423 4.763612 3.792511 4.700377 4.584048 29 C 4.582498 5.102008 4.331937 5.070111 5.086029 30 C 3.997503 4.386582 3.831888 4.401463 4.703002 31 C 3.290426 3.087008 2.547866 3.127865 3.706351 32 H 3.117409 4.442470 5.132783 6.640824 7.573783 33 H 1.077580 2.830807 3.658669 4.710727 5.873538 34 H 4.603848 2.599578 1.920299 2.527231 3.068565 35 H 4.668585 2.762347 2.159362 1.090497 2.156211 36 H 7.948870 5.591235 5.831092 4.937208 5.689551 37 H 8.607031 6.406895 6.778196 6.291633 7.028668 38 H 10.224488 8.199123 8.518497 8.249802 8.826485 39 H 9.038777 7.190405 6.928566 7.044337 7.142315 40 H 7.165506 5.052623 4.618525 4.582896 4.722827 41 H 4.418948 3.873282 2.715414 3.788719 3.673351 42 H 5.406019 6.148929 5.411200 6.114225 6.043600 43 H 4.481805 5.046263 4.675633 5.087271 5.451998 44 H 2.665284 1.087374 2.178350 2.673548 4.141052 45 H 3.283893 1.087797 2.157246 2.833814 4.199326 46 H 6.142463 4.161627 2.760326 2.154089 1.087939 47 H 6.760128 4.691456 3.500069 2.167305 1.088796 48 H 5.807239 4.235984 2.801821 2.164204 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718650 6.598853 5.687405 0.000000 20 C 3.585557 2.530010 1.466033 4.221481 0.000000 21 C 4.709603 3.022231 2.496051 3.710362 1.397613 22 C 5.960954 4.396484 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259283 1.428136 2.793348 24 C 5.522067 4.930382 3.751821 2.449278 2.415917 25 C 4.142016 3.752912 2.477634 3.712919 1.397100 26 C 3.835453 6.193549 5.732093 10.294075 6.750916 27 C 4.835440 7.200578 6.552155 10.588671 7.394040 28 C 6.077615 8.476361 7.895271 11.935698 8.770087 29 C 6.520176 8.906947 8.515503 12.945036 9.535671 30 C 5.821421 8.120834 7.908251 12.713391 9.053194 31 C 4.491697 6.768292 6.556205 11.450787 7.717609 32 H 7.019727 8.422442 7.637404 9.956798 7.914763 33 H 5.498910 7.237801 7.041712 11.446422 8.022534 34 H 2.529513 4.276010 3.264142 7.120483 3.851934 35 H 2.116087 4.252486 4.323021 9.779633 5.689179 36 H 3.481331 1.075997 2.203986 6.591134 2.927952 37 H 4.814704 2.731872 2.718729 4.574226 2.152968 38 H 6.848461 5.060195 4.636395 2.663075 3.397059 39 H 6.161833 5.866954 4.619031 2.666451 3.396343 40 H 3.756432 4.016529 2.671388 4.586373 2.141196 41 H 4.860424 7.124738 6.299106 9.863600 6.960366 42 H 7.577926 9.966650 9.588016 13.970032 10.605064 43 H 6.461998 8.660897 8.591092 13.577663 9.806507 44 H 3.060616 4.679150 4.609141 9.551318 5.750812 45 H 2.612798 3.914356 3.434880 7.858038 4.297258 46 H 2.746466 4.795074 4.156525 8.492959 5.033045 47 H 2.700474 4.527377 4.398602 9.380570 5.563008 48 H 3.426834 5.714425 5.382082 10.167967 6.485998 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406075 1.382414 0.000000 26 C 8.006704 9.053873 9.029214 7.937275 6.724703 27 C 8.714672 9.636442 9.416504 8.208713 7.112201 28 C 10.091486 11.018820 10.782747 9.556887 8.479005 29 C 10.813064 11.837565 11.731414 10.566278 9.411068 30 C 10.258616 11.376331 11.430811 10.364263 9.128781 31 C 8.899546 10.035874 10.144050 9.126370 7.864636 32 H 8.766205 9.322836 9.097538 8.272233 7.647539 33 H 8.957886 10.007958 10.220250 9.410155 8.289105 34 H 5.171703 6.047454 5.879167 4.757105 3.587618 35 H 6.790270 8.055141 8.380816 7.520635 6.149034 36 H 2.920033 4.238652 5.259849 5.269685 4.275321 37 H 1.081307 2.128752 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142608 40 H 3.382827 3.860288 3.387270 2.139818 1.079924 41 H 8.304905 9.114478 8.760813 7.496302 6.497335 42 H 11.888715 12.904861 12.773567 11.589029 10.452533 43 H 10.959296 12.127317 12.268069 11.252501 9.987186 44 H 6.678122 7.855392 8.218826 7.485656 6.241838 45 H 5.251059 6.310047 6.565244 5.828836 4.665994 46 H 6.391669 7.365593 7.231889 6.067338 4.845237 47 H 6.770601 7.910653 8.043876 7.063506 5.760915 48 H 7.795454 8.883859 8.868093 7.746083 6.474130 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373340 2.712958 2.384855 1.379955 32 H 5.219394 5.217190 5.837702 6.421912 6.417048 33 H 3.299344 4.156637 4.572549 4.310201 3.475494 34 H 3.183462 3.589358 4.971581 5.853326 5.616080 35 H 2.703271 3.936447 4.873789 4.939439 4.025442 36 H 7.237573 8.269555 9.538219 9.933403 9.099125 37 H 8.289478 9.135528 10.493364 11.097863 10.419939 38 H 10.022290 10.652001 12.034689 12.820171 12.310154 39 H 8.176315 8.266922 9.568598 10.673203 10.610447 40 H 5.921136 6.188419 7.535826 8.523259 8.337673 41 H 2.139501 1.078135 2.143343 3.396533 3.861144 42 H 3.894344 3.393713 2.137986 1.079632 2.159455 43 H 3.399035 3.862465 3.373383 2.160342 1.079989 44 H 2.875990 4.168989 5.145576 5.204573 4.236087 45 H 3.446106 4.434945 5.672229 6.126198 5.453393 46 H 3.356490 3.618680 4.725464 5.487678 5.321962 47 H 3.999964 4.622943 5.535466 5.919101 5.450294 48 H 2.664966 3.048403 3.806673 4.220441 3.951917 31 32 33 34 35 31 C 0.000000 32 H 5.842001 0.000000 33 H 2.878328 4.148061 0.000000 34 H 4.418749 5.252822 5.157685 0.000000 35 H 2.790459 7.032577 4.431216 3.528518 0.000000 36 H 7.750778 9.266360 8.091028 5.310232 5.194025 37 H 9.043777 9.166826 9.002282 5.702509 6.803442 38 H 10.955888 10.101514 10.795758 7.067857 8.924630 39 H 9.443362 8.329882 9.800628 5.026550 8.055902 40 H 7.130476 7.186812 7.784860 2.795230 5.600142 41 H 3.357010 5.088611 4.841913 3.146002 4.416490 42 H 3.376702 7.120415 5.082400 6.901676 5.937982 43 H 2.127784 7.110567 3.742422 6.533517 4.513872 44 H 2.948589 5.147018 2.581336 3.520632 2.464781 45 H 4.132132 4.646102 3.732577 2.361636 3.245272 46 H 4.347513 7.416420 6.336814 2.607522 3.053050 47 H 4.501452 8.586345 6.693982 3.903181 2.518038 48 H 3.199093 7.636082 5.733009 3.698587 2.478224 36 37 38 39 40 36 H 0.000000 37 H 2.297310 0.000000 38 H 4.700337 2.456138 0.000000 39 H 6.281163 4.940366 4.283844 0.000000 40 H 4.740892 4.280255 4.940612 2.472529 0.000000 41 H 8.198190 8.838657 10.154432 7.450106 5.522681 42 H 10.988240 12.176623 13.891971 11.657945 9.545087 43 H 9.585846 11.034326 13.026395 11.553265 9.242484 44 H 5.546317 6.652795 8.645534 8.045874 5.849872 45 H 4.817938 5.401844 7.141772 6.379276 4.346233 46 H 5.810454 6.835988 8.392455 6.285550 3.953860 47 H 5.427365 6.972989 8.846566 7.466349 5.083423 48 H 6.717041 8.086096 9.876436 7.999699 5.623515 41 42 43 44 45 41 H 0.000000 42 H 4.275472 0.000000 43 H 4.940527 2.521896 0.000000 44 H 4.625750 6.213799 4.689137 0.000000 45 H 4.473074 7.183202 6.118078 1.769820 0.000000 46 H 3.387632 6.440855 6.184002 4.647819 4.310888 47 H 4.739923 6.824240 6.074666 4.784552 4.893276 48 H 3.332772 5.111084 4.706324 4.428243 4.766191 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766833 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704338 0.0655757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3123283986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2725257821 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.001500 -0.000128 0.000051 Rot= 1.000000 0.000004 0.000021 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001117 -0.000001856 -0.000001362 2 9 -0.000000097 -0.000000915 -0.000001003 3 9 0.000002166 0.000001827 0.000001186 4 8 0.000000832 0.000002030 -0.000002624 5 7 0.000001041 -0.000000838 0.000000190 6 7 -0.000001370 0.000000751 0.000001848 7 7 -0.000000686 0.000001783 0.000001978 8 7 0.000000150 -0.000000274 -0.000000401 9 7 -0.000001269 0.000000374 0.000000931 10 6 -0.000002715 0.000000894 0.000001195 11 6 -0.000001725 0.000000713 0.000001401 12 6 -0.000000711 0.000000020 0.000000587 13 6 0.000000994 0.000000142 0.000001010 14 6 0.000000980 -0.000000807 -0.000000906 15 6 0.000001693 -0.000000793 -0.000001301 16 6 0.000000992 -0.000000642 -0.000000991 17 6 -0.000000411 -0.000001408 -0.000001332 18 6 -0.000001217 -0.000000860 -0.000001015 19 6 -0.000000819 0.000000179 0.000000785 20 6 -0.000001023 -0.000000555 -0.000000057 21 6 -0.000000995 -0.000001030 -0.000000358 22 6 -0.000001565 -0.000000629 -0.000000662 23 6 -0.000001373 0.000000138 0.000000598 24 6 0.000000067 0.000000166 0.000000556 25 6 -0.000000093 0.000000046 -0.000000464 26 6 0.000000818 0.000000336 0.000000560 27 6 0.000001397 0.000000720 0.000000660 28 6 0.000002424 0.000000891 0.000000181 29 6 0.000001393 0.000000891 0.000000283 30 6 0.000001128 0.000000163 -0.000000184 31 6 0.000000246 0.000000329 0.000000552 32 1 -0.000001796 0.000001640 0.000002337 33 1 -0.000001283 0.000000375 0.000000008 34 1 -0.000000146 -0.000000470 0.000001748 35 1 0.000000111 -0.000000532 -0.000001288 36 1 -0.000001147 -0.000001855 -0.000001601 37 1 -0.000001801 -0.000001340 -0.000001019 38 1 -0.000001948 -0.000000915 -0.000000313 39 1 0.000000263 0.000000664 0.000000741 40 1 0.000000288 0.000000321 -0.000000075 41 1 0.000001824 0.000000994 0.000001133 42 1 0.000002172 0.000001172 0.000000155 43 1 0.000000951 0.000000043 -0.000000567 44 1 -0.000000823 -0.000000620 -0.000000408 45 1 -0.000001214 -0.000000218 0.000000267 46 1 0.000002040 0.000000087 -0.000000422 47 1 0.000001595 -0.000000960 -0.000001456 48 1 0.000001780 -0.000000169 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002715 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001736 RMS 0.000000288 Search for a local minimum. Step number 61 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -7.57D-08 DEPred=-7.57D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.66D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00135 0.00200 0.00256 0.00340 0.00677 Eigenvalues --- 0.00699 0.00797 0.00846 0.01223 0.01617 Eigenvalues --- 0.01716 0.01821 0.01889 0.01967 0.02099 Eigenvalues --- 0.02115 0.02122 0.02162 0.02169 0.02180 Eigenvalues --- 0.02190 0.02208 0.02225 0.02237 0.02265 Eigenvalues --- 0.02297 0.02322 0.02346 0.02411 0.02499 Eigenvalues --- 0.02532 0.03512 0.03793 0.04592 0.04644 Eigenvalues --- 0.04789 0.04850 0.05328 0.05552 0.05615 Eigenvalues --- 0.05646 0.05718 0.05805 0.06586 0.07143 Eigenvalues --- 0.07870 0.08627 0.08749 0.09374 0.12383 Eigenvalues --- 0.13918 0.14520 0.14882 0.15306 0.15556 Eigenvalues --- 0.15838 0.15935 0.15993 0.15994 0.16030 Eigenvalues --- 0.16039 0.16063 0.16095 0.16776 0.17170 Eigenvalues --- 0.18310 0.18865 0.19917 0.21029 0.21845 Eigenvalues --- 0.22049 0.22443 0.22766 0.23387 0.23494 Eigenvalues --- 0.23733 0.24091 0.24217 0.24522 0.24938 Eigenvalues --- 0.25034 0.25415 0.25611 0.26558 0.27414 Eigenvalues --- 0.27516 0.28526 0.29677 0.29780 0.30653 Eigenvalues --- 0.32241 0.34086 0.35269 0.35994 0.37556 Eigenvalues --- 0.38733 0.39164 0.39658 0.41095 0.42342 Eigenvalues --- 0.43415 0.43609 0.45233 0.45677 0.45876 Eigenvalues --- 0.46431 0.47034 0.47281 0.47468 0.47766 Eigenvalues --- 0.48214 0.48336 0.49089 0.49664 0.49764 Eigenvalues --- 0.50350 0.50728 0.51046 0.51565 0.52806 Eigenvalues --- 0.54118 0.54675 0.56040 0.58322 0.59661 Eigenvalues --- 0.61710 0.62076 0.62889 0.63328 0.64636 Eigenvalues --- 0.65565 0.65944 0.67379 0.68188 0.70734 Eigenvalues --- 0.78654 0.83139 1.38312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.68639622D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01446 -0.01446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00001 0.00001 3.27788 R2 3.23835 -0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92366 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 -0.00000 0.00000 -0.00000 2.95115 R22 2.86661 -0.00000 -0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 -0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 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-0.00000 0.00621 D116 3.13926 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 -0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 -0.00000 0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11708 0.00000 -0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 -0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 -0.00000 0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.091580D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064254 6.675683 2 9 0 -1.752095 11.004193 3.035843 3 9 0 2.296326 9.258791 -0.100022 4 8 0 1.182294 8.323110 4.443772 5 7 0 1.088871 11.261552 5.002155 6 7 0 2.345378 11.047031 5.440351 7 7 0 2.230186 12.965967 4.247752 8 7 0 -0.469177 7.321273 6.504812 9 7 0 3.560774 4.031855 12.060176 10 6 0 2.985822 12.095762 4.963103 11 6 0 1.043373 12.403342 4.290498 12 6 0 0.041203 10.303151 5.229381 13 6 0 0.060697 9.131448 4.219260 14 6 0 -1.251245 8.299388 4.378406 15 6 0 -1.236371 7.070980 3.468124 16 6 0 -1.416650 7.872528 5.805726 17 6 0 -2.172764 7.350925 8.051045 18 6 0 -0.872585 7.022499 7.785899 19 6 0 2.813051 4.542568 11.337324 20 6 0 0.073908 6.393684 8.712180 21 6 0 -0.174360 6.353309 10.086973 22 6 0 0.717542 5.746423 10.949450 23 6 0 1.888256 5.170108 10.448211 24 6 0 2.150203 5.213595 9.076943 25 6 0 1.249510 5.820113 8.221398 26 6 0 0.169077 9.642183 2.794995 27 6 0 1.207095 9.217002 1.972987 28 6 0 1.289294 9.684019 0.674073 29 6 0 0.369481 10.570368 0.144970 30 6 0 -0.666696 11.007036 0.957905 31 6 0 -0.744671 10.537899 2.253323 32 1 0 4.037239 12.242222 5.144334 33 1 0 0.133768 12.770096 3.844077 34 1 0 1.064417 7.914954 5.314808 35 1 0 -2.087824 8.945210 4.109641 36 1 0 -2.732575 7.191853 8.956074 37 1 0 -1.064062 6.817152 10.490092 38 1 0 0.522154 5.721124 12.011687 39 1 0 3.056761 4.769699 8.691766 40 1 0 1.444455 5.849713 7.159628 41 1 0 1.945720 8.532851 2.358663 42 1 0 0.472469 10.911529 -0.874152 43 1 0 -1.409209 11.707122 0.604451 44 1 0 -0.910997 10.826174 5.183056 45 1 0 0.174128 9.901066 6.231360 46 1 0 -0.369856 6.455004 3.699071 47 1 0 -2.138624 6.477997 3.608789 48 1 0 -1.178052 7.372888 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818803 0.000000 3 F 8.625015 5.410156 0.000000 4 O 4.664162 4.216765 4.771019 0.000000 5 N 5.382789 3.464636 5.612594 2.992484 0.000000 6 N 6.163561 4.751082 5.822022 3.125009 1.347904 7 N 7.502784 4.601721 5.714077 4.763677 2.185579 8 N 2.552343 5.219534 7.417938 2.824698 4.495697 9 N 9.330555 12.580885 13.296244 9.059893 10.401657 10 C 7.340829 5.230078 5.844574 4.213706 2.072645 11 C 6.332965 3.368444 5.543894 4.085472 1.346184 12 C 3.972979 2.918730 5.880375 2.416575 1.437975 13 C 3.996032 2.862493 4.865229 1.400641 2.491467 14 C 2.840365 3.060931 5.793274 2.434532 3.826176 15 C 3.749580 3.990364 5.477054 2.893036 5.031987 16 C 1.734581 4.194294 7.112367 2.968578 4.290553 17 C 1.713660 6.218970 9.489605 5.021353 5.935233 18 C 2.539399 6.260229 8.788102 4.133271 5.437473 19 C 8.174918 11.467683 12.382352 8.029504 9.394249 20 C 3.976434 7.537366 9.529054 4.813576 6.204077 21 C 4.692614 8.592927 10.877544 6.129139 7.179273 22 C 6.063022 9.816742 11.701287 7.012785 8.119412 23 C 6.751545 10.110979 11.320294 6.818584 8.210008 24 C 6.280716 9.233301 10.030037 5.663233 7.369403 25 C 4.968436 7.923023 9.064566 4.532104 6.324443 26 C 5.196109 2.367273 3.612935 2.342013 2.887894 27 C 6.352441 3.616700 2.342121 2.627630 3.656504 28 C 7.499004 4.070732 1.339461 4.009258 4.610973 29 C 7.723538 3.611985 2.343712 4.918387 4.958579 30 C 6.809035 2.344339 3.599315 4.772158 4.416192 31 C 5.508466 1.358186 4.052408 3.662861 3.382547 32 H 8.245916 6.284492 6.279722 4.899075 3.110435 33 H 6.276707 2.707053 5.706298 4.608115 2.128161 34 H 4.198875 4.761284 5.713482 0.969118 3.361260 35 H 2.833448 2.346310 6.086079 3.345492 4.031552 36 H 2.447652 7.109460 10.562904 6.080034 6.841007 37 H 4.415205 8.577326 11.375601 6.623595 7.382767 38 H 6.760813 10.660620 12.741910 8.029910 8.952712 39 H 7.103611 9.694508 9.900794 5.846863 7.722044 40 H 4.904707 7.334316 8.065358 3.682702 5.836876 41 H 6.510432 4.498883 2.587479 2.230356 3.894618 42 H 8.747243 4.499481 2.580170 5.956851 5.918907 43 H 7.236555 2.554084 4.496843 5.736533 5.077277 44 H 3.719165 2.312933 6.376089 3.345704 2.054690 45 H 3.612801 3.890829 6.708400 2.588786 2.049054 46 H 4.228104 4.800581 5.422439 2.540388 5.189298 47 H 3.536860 4.578660 6.415362 3.889748 5.936378 48 H 4.640888 3.726977 4.690224 3.248687 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789163 6.651575 0.000000 9 N 9.721727 11.942478 7.610706 0.000000 10 C 1.318245 1.356455 6.091768 10.757584 0.000000 11 C 2.203850 1.314115 5.746166 11.695597 2.078488 12 C 2.430451 3.584108 3.283110 9.918483 3.457621 13 C 3.221846 4.405795 2.963317 9.986808 4.230463 14 C 4.648975 5.823606 2.467781 10.018830 5.719009 15 C 5.703296 6.883001 3.142087 10.299138 6.731293 16 C 4.935973 6.455216 1.300119 8.868126 6.158529 17 C 6.394571 8.085772 2.300854 7.743566 7.658974 18 C 5.661603 7.580929 1.375931 6.846025 6.970902 19 C 8.792102 11.025217 6.468956 1.158634 9.884902 20 C 6.125201 8.232591 2.455165 5.380107 7.419468 21 C 7.069032 9.143609 3.722331 4.820156 8.319649 22 C 7.816424 9.966076 4.862433 3.501061 9.016405 23 C 7.734717 9.966846 5.073006 2.586768 8.902569 24 C 6.876909 9.133825 4.233121 3.505125 8.061399 25 C 6.021281 8.234975 2.855526 4.824524 7.281143 26 C 3.702403 4.172075 4.422300 11.350021 4.319120 27 C 4.082562 4.502889 5.190484 11.583477 4.515742 28 C 5.068581 4.942433 6.532404 12.913168 5.204852 29 C 5.672074 5.102346 7.190797 13.960968 5.690911 30 C 5.400603 4.801295 6.662736 13.776251 5.528818 31 C 4.468195 4.327012 5.338328 12.531553 4.866870 32 H 2.092486 2.143154 6.809877 10.745511 1.076928 33 H 3.226183 2.143895 6.093663 12.474193 3.137062 34 H 3.386227 5.292481 2.029896 8.173753 4.614613 35 H 5.083475 5.901760 3.315725 10.920564 6.032931 36 H 7.280682 8.951965 3.338923 7.695925 8.525973 37 H 7.417280 9.360918 4.060847 5.622469 8.649444 38 H 8.652855 10.755641 5.819698 3.476951 9.817750 39 H 7.105115 9.360090 4.870886 3.484915 8.220654 40 H 5.547945 7.729001 2.501251 5.639042 6.798063 41 H 3.997203 4.827225 4.948757 10.816039 4.534231 42 H 6.587799 5.791735 8.259888 14.972120 6.464743 43 H 6.157806 5.301277 7.411721 14.657561 6.202031 44 H 3.273982 3.914146 3.771814 10.651492 4.104319 45 H 2.579392 4.189951 2.672817 8.938239 3.785603 46 H 5.611708 7.032347 2.938107 9.551418 6.684048 47 H 6.658601 7.847836 3.447480 10.482971 7.723561 48 H 5.917158 6.798896 4.142327 11.246175 6.789024 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702705 2.531728 1.561679 0.000000 15 C 5.857270 3.896300 2.547963 1.528993 0.000000 16 C 5.373631 2.892307 2.506852 1.498936 2.477774 17 C 7.071928 4.645329 4.779245 3.903467 4.685976 18 C 6.696431 4.258341 4.247304 3.658529 4.333345 19 C 10.704265 8.841630 8.905060 8.891498 9.204075 20 C 7.523770 5.235923 5.261354 4.916232 5.447540 21 C 8.466693 6.264496 6.496411 6.126552 6.741816 22 C 9.421379 7.344412 7.562095 7.319314 7.844901 23 C 9.536819 7.549564 7.604736 7.516075 7.880243 24 C 8.707904 6.719762 6.581237 6.570252 6.810111 25 C 7.670291 5.523568 5.328726 5.212405 5.507984 26 C 3.259589 2.525761 1.516947 2.515473 3.006571 27 C 3.943403 3.625346 2.523350 3.559704 3.579298 28 C 4.531415 4.763600 3.792511 4.700385 4.584067 29 C 4.582502 5.102000 4.331937 5.070117 5.086042 30 C 3.997522 4.386580 3.831889 4.401464 4.703006 31 C 3.290450 3.087009 2.547868 3.127863 3.706351 32 H 3.117408 4.442470 5.132793 6.640832 7.573796 33 H 1.077581 2.830804 3.658670 4.710732 5.873546 34 H 4.603833 2.599568 1.920296 2.527238 3.068576 35 H 4.668595 2.762350 2.159361 1.090497 2.156213 36 H 7.948899 5.591266 5.831106 4.937207 5.689537 37 H 8.607076 6.406939 6.778228 6.291642 7.028667 38 H 10.224503 8.199144 8.518519 8.249810 8.826494 39 H 9.038661 7.190326 6.928532 7.044337 7.142360 40 H 7.165390 5.052532 4.618477 4.582892 4.722872 41 H 4.418927 3.873264 2.715410 3.788727 3.673373 42 H 5.406020 6.148921 5.411201 6.114232 6.043617 43 H 4.481833 5.046267 4.675636 5.087273 5.452000 44 H 2.665273 1.087374 2.178345 2.673551 4.141055 45 H 3.283887 1.087797 2.157249 2.833813 4.199329 46 H 6.142453 4.161617 2.760312 2.154088 1.087939 47 H 6.760144 4.691457 3.500070 2.167306 1.088796 48 H 5.807264 4.235995 2.801837 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709606 3.022227 2.496051 3.710362 1.397613 22 C 5.960956 4.396481 3.763632 2.447626 2.416317 23 C 6.306992 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193557 5.732096 10.294079 6.750917 27 C 4.835446 7.200590 6.552165 10.588685 7.394049 28 C 6.077622 8.476372 7.895282 11.935714 8.770098 29 C 6.520181 8.906955 8.515509 12.945045 9.535677 30 C 5.821421 8.120839 7.908251 12.713392 9.053193 31 C 4.491695 6.768296 6.556203 11.450784 7.717605 32 H 7.019727 8.422464 7.637391 9.956728 7.914727 33 H 5.498912 7.237823 7.041703 11.446376 8.022508 34 H 2.529525 4.276034 3.264160 7.120492 3.851948 35 H 2.116087 4.252484 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814709 2.731864 2.718729 4.574226 2.152968 38 H 6.848464 5.060190 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586374 2.141196 41 H 4.860432 7.124751 6.299118 9.863618 6.960380 42 H 7.577933 9.966659 9.588024 13.970044 10.605071 43 H 6.461999 8.660903 8.591092 13.577661 9.806505 44 H 3.060625 4.679185 4.609145 9.551296 5.750802 45 H 2.612796 3.914381 3.434872 7.858008 4.297236 46 H 2.746479 4.795084 4.156555 8.493010 5.033086 47 H 2.700462 4.527340 4.398589 9.380577 5.563003 48 H 3.426835 5.714412 5.382093 10.168010 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006721 9.053888 9.029216 7.937261 6.724686 27 C 8.714696 9.636466 9.416515 8.208710 7.112194 28 C 10.091511 11.018844 10.782760 9.556886 8.479001 29 C 10.813083 11.837583 11.731421 10.566273 9.411060 30 C 10.258628 11.376341 11.430810 10.364249 9.128765 31 C 8.899557 10.035882 10.144046 9.126352 7.864615 32 H 8.766216 9.322830 9.097474 8.272117 7.647434 33 H 8.957892 10.007951 10.220206 9.410079 8.289034 34 H 5.171737 6.047482 5.879176 4.757092 3.587601 35 H 6.790271 8.055141 8.380815 7.520632 6.149030 36 H 2.920025 4.238645 5.259848 5.269690 4.275326 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304933 9.114506 8.760829 7.496302 6.497331 42 H 11.888734 12.904880 12.773577 11.589026 10.452527 43 H 10.959306 12.127325 12.268066 11.252486 9.987169 44 H 6.678140 7.855400 8.218805 7.485609 6.241791 45 H 5.251073 6.310050 6.565214 5.828773 4.665927 46 H 6.391702 7.365631 7.231938 6.067396 4.845294 47 H 6.770579 7.910637 8.043881 7.063530 5.760939 48 H 7.795470 8.883882 8.868132 7.746133 6.474175 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219413 5.217194 5.837708 6.421930 6.417077 33 H 3.299342 4.156620 4.572531 4.310192 3.475502 34 H 3.183459 3.589353 4.971577 5.853322 5.616078 35 H 2.703270 3.936452 4.873796 4.939443 4.025441 36 H 7.237583 8.269567 9.538231 9.933412 9.099132 37 H 8.289508 9.135563 10.493399 11.097892 10.419962 38 H 10.022314 10.652033 12.034722 12.820197 12.310172 39 H 8.176290 8.266908 9.568588 10.673188 10.610425 40 H 5.921101 6.188394 7.535807 8.523237 8.337644 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875975 4.168968 5.145553 5.204552 4.236071 45 H 3.446106 4.434942 5.672225 6.126195 5.453392 46 H 3.356473 3.618670 4.725455 5.487665 5.321945 47 H 3.999978 4.622968 5.535499 5.919133 5.450317 48 H 2.664987 3.048446 3.806714 4.220466 3.951925 31 32 33 34 35 31 C 0.000000 32 H 5.842031 0.000000 33 H 2.878343 4.148060 0.000000 34 H 4.418748 5.252807 5.157670 0.000000 35 H 2.790454 7.032586 4.431224 3.528523 0.000000 36 H 7.750784 9.266389 8.091059 5.310258 5.194023 37 H 9.043800 9.166885 9.002324 5.702557 6.803445 38 H 10.955904 10.101538 10.795772 7.067894 8.924631 39 H 9.443334 8.329718 9.800526 5.026520 8.055899 40 H 7.130441 7.186662 7.784759 2.795176 5.600135 41 H 3.357011 5.088600 4.841887 3.145995 4.416496 42 H 3.376704 7.120429 5.082389 6.901673 5.937988 43 H 2.127786 7.110603 3.742442 6.533516 4.513872 44 H 2.948575 5.147012 2.581323 3.520628 2.464785 45 H 4.132133 4.646102 3.732570 2.361636 3.245269 46 H 4.347494 7.416412 6.336801 2.607528 3.053049 47 H 4.501466 8.586354 6.694000 3.903181 2.518049 48 H 3.199096 7.636121 5.733025 3.698615 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700327 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198204 8.838695 10.154468 7.450094 5.522658 42 H 10.988250 12.176653 13.891998 11.657934 9.545069 43 H 9.585853 11.034348 13.026411 11.553242 9.242456 44 H 5.546360 6.652843 8.645558 8.045809 5.849799 45 H 4.817969 5.401892 7.141794 6.379193 4.346133 46 H 5.810462 6.836010 8.392488 6.285615 3.953929 47 H 5.427322 6.972950 8.846541 7.466389 5.083468 48 H 6.717022 8.086099 9.876455 7.999760 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625728 6.213777 4.689126 0.000000 45 H 4.473067 7.183198 6.118080 1.769820 0.000000 46 H 3.387629 6.440845 6.183985 4.647813 4.310887 47 H 4.739948 6.824278 6.074689 4.784561 4.893270 48 H 3.332825 5.111111 4.706323 4.428244 4.766203 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114993729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716967867 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000012 -0.000015 0.000013 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000148 -0.000001751 -0.000001651 2 9 0.000000083 -0.000000537 -0.000000498 3 9 0.000002585 0.000001682 0.000000972 4 8 0.000000678 0.000000677 0.000000340 5 7 -0.000000851 0.000000714 0.000000858 6 7 -0.000001169 0.000000616 0.000001525 7 7 -0.000001622 0.000001055 0.000001585 8 7 0.000000231 -0.000000684 -0.000000163 9 7 -0.000001246 0.000000455 0.000000853 10 6 -0.000001520 0.000001244 0.000001773 11 6 -0.000001100 0.000000658 0.000000759 12 6 -0.000000897 -0.000000192 0.000000099 13 6 0.000000416 0.000000063 -0.000000291 14 6 0.000000592 -0.000000598 -0.000001013 15 6 0.000001620 -0.000000088 -0.000001006 16 6 -0.000000177 -0.000000599 -0.000000978 17 6 -0.000000850 -0.000001427 -0.000001277 18 6 -0.000000589 -0.000000937 -0.000000945 19 6 -0.000000950 0.000000233 0.000000820 20 6 -0.000000703 -0.000000719 -0.000000300 21 6 -0.000001252 -0.000000849 -0.000000641 22 6 -0.000001539 -0.000000669 -0.000000213 23 6 -0.000001097 0.000000006 0.000000260 24 6 -0.000000185 0.000000235 0.000000355 25 6 -0.000000354 0.000000075 -0.000000026 26 6 0.000000678 0.000000452 0.000000094 27 6 0.000001487 0.000000885 0.000000565 28 6 0.000001537 0.000001235 0.000000699 29 6 0.000001810 0.000000861 0.000000301 30 6 0.000001079 0.000000267 -0.000000161 31 6 0.000000810 -0.000000120 -0.000000394 32 1 -0.000001530 0.000001707 0.000002393 33 1 -0.000001046 0.000000111 0.000000579 34 1 0.000000369 0.000000092 0.000000342 35 1 0.000000484 -0.000000984 -0.000001140 36 1 -0.000001059 -0.000001926 -0.000001829 37 1 -0.000001587 -0.000001371 -0.000000959 38 1 -0.000001953 -0.000000885 -0.000000351 39 1 0.000000118 0.000000723 0.000000758 40 1 0.000000425 0.000000269 0.000000083 41 1 0.000001480 0.000001183 0.000000734 42 1 0.000002011 0.000000932 0.000000488 43 1 0.000000994 -0.000000126 -0.000000288 44 1 -0.000000822 -0.000000490 -0.000000273 45 1 -0.000000989 -0.000000234 0.000000139 46 1 0.000001838 -0.000000115 -0.000000659 47 1 0.000001844 -0.000000839 -0.000001500 48 1 0.000002061 -0.000000289 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002585 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000083 Search for a local minimum. Step number 62 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -1.35D-10 DEPred=-1.09D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00176 0.00260 0.00276 0.00476 0.00668 Eigenvalues --- 0.00733 0.00831 0.00972 0.01411 0.01591 Eigenvalues --- 0.01781 0.01800 0.01856 0.02013 0.02094 Eigenvalues --- 0.02111 0.02143 0.02162 0.02168 0.02172 Eigenvalues --- 0.02190 0.02213 0.02230 0.02235 0.02267 Eigenvalues --- 0.02299 0.02344 0.02373 0.02407 0.02487 Eigenvalues --- 0.02533 0.03409 0.03745 0.04502 0.04676 Eigenvalues --- 0.04732 0.04904 0.05265 0.05502 0.05586 Eigenvalues --- 0.05659 0.05709 0.05776 0.06589 0.06804 Eigenvalues --- 0.07973 0.08401 0.08806 0.09362 0.12227 Eigenvalues --- 0.14360 0.14497 0.15099 0.15340 0.15446 Eigenvalues --- 0.15810 0.15958 0.15986 0.15997 0.16035 Eigenvalues --- 0.16052 0.16061 0.16108 0.16711 0.17429 Eigenvalues --- 0.18902 0.19687 0.19821 0.20915 0.22056 Eigenvalues --- 0.22349 0.22520 0.22773 0.23249 0.23497 Eigenvalues --- 0.23793 0.24006 0.24440 0.24571 0.24944 Eigenvalues --- 0.25068 0.25468 0.25570 0.26437 0.27718 Eigenvalues --- 0.28164 0.28568 0.29821 0.29919 0.31720 Eigenvalues --- 0.32765 0.34959 0.35702 0.36561 0.37202 Eigenvalues --- 0.38586 0.39663 0.39968 0.41448 0.42967 Eigenvalues --- 0.43641 0.43869 0.45284 0.45967 0.46013 Eigenvalues --- 0.46359 0.46794 0.47213 0.47364 0.47904 Eigenvalues --- 0.48101 0.48581 0.49097 0.49706 0.49818 Eigenvalues --- 0.50554 0.50805 0.51201 0.51700 0.53089 Eigenvalues --- 0.53869 0.55011 0.55758 0.58638 0.59806 Eigenvalues --- 0.61708 0.61991 0.63146 0.63542 0.64634 Eigenvalues --- 0.65305 0.65726 0.67009 0.68441 0.72185 Eigenvalues --- 0.78553 0.82893 1.38367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.14783448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76284393D-03 Quartic linear search produced a step of -0.07401. Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 -0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 0.00000 2.54717 R8 2.54392 0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 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0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 -0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 -0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 -0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 -0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 -0.00000 0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A20 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0.00540 -0.00000 -0.00000 -0.00000 -0.00000 0.00540 D101 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 0.00000 -0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12659 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 0.00000 -0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 -0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 -0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 -0.00000 0.00000 0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13916 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 -0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 -0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 -0.00000 0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.875984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064252 6.675677 2 9 0 -1.752090 11.004196 3.035850 3 9 0 2.296319 9.258793 -0.100030 4 8 0 1.182299 8.323109 4.443768 5 7 0 1.088870 11.261550 5.002160 6 7 0 2.345378 11.047030 5.440353 7 7 0 2.230181 12.965970 4.247762 8 7 0 -0.469176 7.321269 6.504810 9 7 0 3.560772 4.031861 12.060179 10 6 0 2.985820 12.095763 4.963108 11 6 0 1.043370 12.403343 4.290506 12 6 0 0.041204 10.303146 5.229383 13 6 0 0.060701 9.131445 4.219258 14 6 0 -1.251241 8.299384 4.378403 15 6 0 -1.236364 7.070977 3.468121 16 6 0 -1.416648 7.872525 5.805722 17 6 0 -2.172765 7.350924 8.051042 18 6 0 -0.872585 7.022497 7.785897 19 6 0 2.813049 4.542573 11.337327 20 6 0 0.073907 6.393683 8.712180 21 6 0 -0.174355 6.353325 10.086974 22 6 0 0.717546 5.746439 10.949452 23 6 0 1.888254 5.170111 10.448213 24 6 0 2.150194 5.213583 9.076943 25 6 0 1.249501 5.820099 8.221397 26 6 0 0.169079 9.642184 2.794994 27 6 0 1.207094 9.217002 1.972982 28 6 0 1.289289 9.684021 0.674069 29 6 0 0.369477 10.570373 0.144970 30 6 0 -0.666697 11.007042 0.957908 31 6 0 -0.744669 10.537902 2.253326 32 1 0 4.037236 12.242223 5.144339 33 1 0 0.133764 12.770097 3.844088 34 1 0 1.064421 7.914945 5.314801 35 1 0 -2.087819 8.945205 4.109636 36 1 0 -2.732577 7.191851 8.956070 37 1 0 -1.064050 6.817181 10.490093 38 1 0 0.522165 5.721153 12.011691 39 1 0 3.056748 4.769678 8.691766 40 1 0 1.444442 5.849689 7.159625 41 1 0 1.945718 8.532848 2.358654 42 1 0 0.472462 10.911535 -0.874152 43 1 0 -1.409211 11.707130 0.604459 44 1 0 -0.910996 10.826168 5.183059 45 1 0 0.174130 9.901058 6.231359 46 1 0 -0.369847 6.455003 3.699067 47 1 0 -2.138615 6.477991 3.608788 48 1 0 -1.178047 7.372884 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216764 4.771021 0.000000 5 N 5.382784 3.464630 5.612602 2.992485 0.000000 6 N 6.163557 4.751075 5.822031 3.125008 1.347904 7 N 7.502778 4.601714 5.714090 4.763678 2.185579 8 N 2.552343 5.219532 7.417942 2.824703 4.495695 9 N 9.330554 12.580878 13.296253 9.059894 10.401652 10 C 7.340825 5.230070 5.844585 4.213706 2.072644 11 C 6.332958 3.368437 5.543905 4.085474 1.346184 12 C 3.972974 2.918726 5.880379 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060932 5.793272 2.434533 3.826175 15 C 3.749581 3.990369 5.477050 2.893035 5.031987 16 C 1.734580 4.194292 7.112367 2.968580 4.290550 17 C 1.713660 6.218964 9.489607 5.021356 5.935228 18 C 2.539399 6.260224 8.788106 4.133275 5.437469 19 C 8.174917 11.467676 12.382361 8.029505 9.394243 20 C 3.976433 7.537361 9.529061 4.813580 6.204073 21 C 4.692615 8.592916 10.877546 6.129138 7.179258 22 C 6.063023 9.816732 11.701291 7.012785 8.119398 23 C 6.751544 10.110974 11.320303 6.818587 8.210003 24 C 6.280714 9.233300 10.030050 5.663240 7.369408 25 C 4.968435 7.923024 9.064578 4.532113 6.324451 26 C 5.196107 2.367273 3.612935 2.342014 2.887896 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610980 29 C 7.723533 3.611985 2.343712 4.918388 4.958582 30 C 6.809030 2.344339 3.599315 4.772158 4.416192 31 C 5.508462 1.358186 4.052408 3.662861 3.382546 32 H 8.245912 6.284484 6.279734 4.899074 3.110434 33 H 6.276699 2.707047 5.706309 4.608117 2.128161 34 H 4.198877 4.761284 5.713483 0.969119 3.361266 35 H 2.833448 2.346311 6.086073 3.345492 4.031551 36 H 2.447653 7.109454 10.562905 6.080038 6.841002 37 H 4.415206 8.577310 11.375598 6.623590 7.382743 38 H 6.760814 10.660605 12.741911 8.029907 8.952691 39 H 7.103609 9.694511 9.900812 5.846873 7.722056 40 H 4.904705 7.334323 8.065375 3.682717 5.836894 41 H 6.510432 4.498882 2.587478 2.230358 3.894628 42 H 8.747238 4.499481 2.580169 5.956852 5.918911 43 H 7.236548 2.554084 4.496844 5.736533 5.077275 44 H 3.719157 2.312930 6.376093 3.345704 2.054689 45 H 3.612798 3.890826 6.708403 2.588785 2.049054 46 H 4.228107 4.800585 5.422436 2.540385 5.189297 47 H 3.536860 4.578667 6.415358 3.889746 5.936378 48 H 4.640888 3.726985 4.690220 3.248687 5.187290 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651574 0.000000 9 N 9.721722 11.942472 7.610704 0.000000 10 C 1.318245 1.356455 6.091767 10.757579 0.000000 11 C 2.203851 1.314115 5.746164 11.695591 2.078488 12 C 2.430450 3.584108 3.283107 9.918476 3.457620 13 C 3.221845 4.405796 2.963318 9.986807 4.230462 14 C 4.648974 5.823606 2.467781 10.018828 5.719008 15 C 5.703295 6.883002 3.142086 10.299136 6.731292 16 C 4.935971 6.455214 1.300119 8.868125 6.158527 17 C 6.394568 8.085766 2.300854 7.743566 7.658970 18 C 5.661601 7.580925 1.375931 6.846025 6.970900 19 C 8.792098 11.025211 6.468954 1.158634 9.884897 20 C 6.125199 8.232587 2.455164 5.380106 7.419466 21 C 7.069017 9.143592 3.722329 4.820157 8.319633 22 C 7.816410 9.966060 4.862431 3.501061 9.016390 23 C 7.734714 9.966841 5.073005 2.586768 8.902566 24 C 6.876917 9.133832 4.233120 3.505124 8.061408 25 C 6.021291 8.234985 2.855526 4.824523 7.281154 26 C 3.702404 4.172077 4.422302 11.350021 4.319120 27 C 4.082567 4.502898 5.190487 11.583482 4.515749 28 C 5.068588 4.942443 6.532407 12.913174 5.204861 29 C 5.672078 5.102352 7.190798 13.960971 5.690915 30 C 5.400602 4.801295 6.662736 13.776250 5.528817 31 C 4.468192 4.327011 5.338328 12.531551 4.866867 32 H 2.092486 2.143154 6.809877 10.745507 1.076927 33 H 3.226183 2.143894 6.093661 12.474186 3.137061 34 H 3.386232 5.292487 2.029899 8.173754 4.614618 35 H 5.083474 5.901759 3.315726 10.920562 6.032930 36 H 7.280679 8.951959 3.338923 7.695926 8.525969 37 H 7.417256 9.360890 4.060844 5.622469 8.649418 38 H 8.652835 10.755617 5.819696 3.476952 9.817727 39 H 7.105131 9.360106 4.870886 3.484914 8.220672 40 H 5.547966 7.729022 2.501253 5.639041 6.798085 41 H 3.997212 4.827237 4.948762 10.816047 4.534242 42 H 6.587803 5.791742 8.259889 14.972124 6.464748 43 H 6.157803 5.301274 7.411719 14.657558 6.202028 44 H 3.273981 3.914145 3.771809 10.651484 4.104318 45 H 2.579391 4.189951 2.672812 8.938230 3.785603 46 H 5.611705 7.032347 2.938108 9.551418 6.684046 47 H 6.658599 7.847836 3.447476 10.482966 7.723560 48 H 5.917159 6.798900 4.142327 11.246175 6.789026 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857271 3.896298 2.547963 1.528993 0.000000 16 C 5.373628 2.892303 2.506852 1.498936 2.477774 17 C 7.071922 4.645324 4.779246 3.903468 4.685977 18 C 6.696427 4.258337 4.247305 3.658529 4.333344 19 C 10.704259 8.841624 8.905059 8.891497 9.204074 20 C 7.523766 5.235919 5.261355 4.916232 5.447539 21 C 8.466676 6.264483 6.496406 6.126550 6.741817 22 C 9.421363 7.344400 7.562091 7.319313 7.844902 23 C 9.536814 7.549559 7.604735 7.516074 7.880242 24 C 8.707909 6.719763 6.581241 6.570252 6.810108 25 C 7.670299 5.523572 5.328731 5.212405 5.507981 26 C 3.259592 2.525762 1.516947 2.515473 3.006572 27 C 3.943411 3.625349 2.523350 3.559702 3.579295 28 C 4.531424 4.763603 3.792511 4.700383 4.584065 29 C 4.582508 5.102002 4.331937 5.070115 5.086043 30 C 3.997524 4.386580 3.831889 4.401464 4.703009 31 C 3.290449 3.087008 2.547868 3.127863 3.706354 32 H 3.117407 4.442469 5.132792 6.640830 7.573794 33 H 1.077581 2.830804 3.658671 4.710733 5.873548 34 H 4.603839 2.599572 1.920297 2.527236 3.068569 35 H 4.668595 2.762350 2.159361 1.090497 2.156212 36 H 7.948893 5.591262 5.831107 4.937208 5.689538 37 H 8.607049 6.406919 6.778219 6.291639 7.028669 38 H 10.224481 8.199127 8.518512 8.249808 8.826496 39 H 9.038674 7.190332 6.928538 7.044338 7.142356 40 H 7.165408 5.052543 4.618487 4.582893 4.722867 41 H 4.418938 3.873269 2.715411 3.788725 3.673367 42 H 5.406027 6.148923 5.411200 6.114230 6.043616 43 H 4.481831 5.046265 4.675635 5.087272 5.452004 44 H 2.665273 1.087374 2.178346 2.673551 4.141055 45 H 3.283888 1.087797 2.157248 2.833811 4.199326 46 H 6.142453 4.161615 2.760310 2.154088 1.087939 47 H 6.760145 4.691455 3.500069 2.167306 1.088796 48 H 5.807269 4.235996 2.801837 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022229 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712920 1.397101 26 C 3.835454 6.193557 5.732097 10.294079 6.750918 27 C 4.835446 7.200591 6.552168 10.588690 7.394054 28 C 6.077621 8.476372 7.895284 11.935720 8.770103 29 C 6.520180 8.906953 8.515509 12.945048 9.535679 30 C 5.821419 8.120836 7.908250 12.713391 9.053192 31 C 4.491693 6.768293 6.556201 11.450782 7.717603 32 H 7.019725 8.422461 7.637390 9.956724 7.914726 33 H 5.498909 7.237815 7.041697 11.446369 8.022503 34 H 2.529526 4.276039 3.264165 7.120493 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814707 2.731868 2.718729 4.574226 2.152968 38 H 6.848462 5.060192 4.636395 2.663075 3.397058 39 H 6.161832 5.866956 4.619032 2.666451 3.396344 40 H 3.756428 4.016531 2.671388 4.586374 2.141196 41 H 4.860433 7.124754 6.299123 9.863626 6.960387 42 H 7.577931 9.966657 9.588024 13.970048 10.605073 43 H 6.461996 8.660897 8.591089 13.577659 9.806502 44 H 3.060621 4.679177 4.609138 9.551287 5.750795 45 H 2.612793 3.914376 3.434867 7.858000 4.297230 46 H 2.746481 4.795088 4.156558 8.493011 5.033088 47 H 2.700460 4.527339 4.398586 9.380572 5.563000 48 H 3.426835 5.714412 5.382094 10.168010 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006717 9.053885 9.029217 7.937267 6.724693 27 C 8.714696 9.636467 9.416520 8.208719 7.112203 28 C 10.091510 11.018845 10.782766 9.556896 8.479011 29 C 10.813079 11.837581 11.731425 10.566281 9.411068 30 C 10.258622 11.376336 11.430810 10.364254 9.128770 31 C 8.899550 10.035876 10.144044 9.126355 7.864620 32 H 8.766200 9.322816 9.097471 8.272127 7.647446 33 H 8.957875 10.007936 10.220200 9.410083 8.289039 34 H 5.171737 6.047482 5.879178 4.757098 3.587608 35 H 6.790269 8.055139 8.380815 7.520632 6.149030 36 H 2.920029 4.238648 5.259848 5.269688 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304935 9.114510 8.760837 7.496315 6.497343 42 H 11.888731 12.904878 12.773580 11.589035 10.452536 43 H 10.959297 12.127317 12.268063 11.252489 9.987173 44 H 6.678124 7.855385 8.218797 7.485608 6.241792 45 H 5.251058 6.310036 6.565206 5.828773 4.665929 46 H 6.391706 7.365634 7.231939 6.067395 4.845292 47 H 6.770580 7.910637 8.043877 7.063521 5.760930 48 H 7.795472 8.883884 8.868132 7.746132 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219413 5.217201 5.837716 6.421934 6.417076 33 H 3.299346 4.156628 4.572540 4.310199 3.475505 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936447 4.873790 4.939438 4.025437 36 H 7.237582 8.269568 9.538231 9.933409 9.099128 37 H 8.289499 9.135558 10.493393 11.097883 10.419950 38 H 10.022308 10.652031 12.034719 12.820191 12.310163 39 H 8.176299 8.266921 9.568602 10.673200 10.610434 40 H 5.921113 6.188409 7.535822 8.523250 8.337655 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168971 5.145556 5.204554 4.236071 45 H 3.446107 4.434944 5.672227 6.126196 5.453391 46 H 3.356473 3.618667 4.725453 5.487666 5.321948 47 H 3.999979 4.622966 5.535497 5.919134 5.450322 48 H 2.664990 3.048443 3.806712 4.220468 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842028 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418748 5.252811 5.157675 0.000000 35 H 2.790452 7.032585 4.431224 3.528523 0.000000 36 H 7.750781 9.266387 8.091050 5.310263 5.194024 37 H 9.043788 9.166858 9.002297 5.702554 6.803442 38 H 10.955894 10.101515 10.795749 7.067892 8.924629 39 H 9.443341 8.329738 9.800537 5.026527 8.055900 40 H 7.130450 7.186686 7.784774 2.795188 5.600136 41 H 3.357011 5.088610 4.841897 3.145996 4.416492 42 H 3.376704 7.120435 5.082397 6.901673 5.937982 43 H 2.127786 7.110600 3.742441 6.533516 4.513868 44 H 2.948576 5.147011 2.581323 3.520631 2.464786 45 H 4.132132 4.646102 3.732570 2.361639 3.245270 46 H 4.347496 7.416409 6.336803 2.607518 3.053048 47 H 4.501471 8.586352 6.694003 3.903172 2.518050 48 H 3.199102 7.636122 5.733031 3.698610 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.297300 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281167 4.940367 4.283844 0.000000 40 H 4.740896 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838694 10.154469 7.450110 5.522675 42 H 10.988247 12.176644 13.891993 11.657947 9.545082 43 H 9.585846 11.034333 13.026399 11.553249 9.242465 44 H 5.546352 6.652819 8.645538 8.045812 5.849807 45 H 4.817965 5.401870 7.141776 6.379196 4.346143 46 H 5.810466 6.836016 8.392493 6.285612 3.953924 47 H 5.427321 6.972955 8.846543 7.466378 5.083454 48 H 6.717022 8.086101 9.876456 7.999758 5.623569 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625732 6.213779 4.689125 0.000000 45 H 4.473071 7.183199 6.118078 1.769820 0.000000 46 H 3.387623 6.440845 6.183988 4.647812 4.310882 47 H 4.739942 6.824278 6.074695 4.784561 4.893267 48 H 3.332819 5.111112 4.706330 4.428246 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115723487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717697667 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000007 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000467 -0.000001576 -0.000001643 2 9 0.000000063 -0.000000575 -0.000000656 3 9 0.000002405 0.000001714 0.000001075 4 8 0.000000579 0.000000555 0.000000356 5 7 -0.000000899 0.000000418 0.000000947 6 7 -0.000001131 0.000000922 0.000001294 7 7 -0.000001306 0.000001086 0.000001658 8 7 0.000000097 -0.000000595 -0.000000542 9 7 -0.000001225 0.000000513 0.000000916 10 6 -0.000001403 0.000001245 0.000001852 11 6 -0.000001216 0.000000398 0.000000839 12 6 -0.000000616 -0.000000037 0.000000076 13 6 0.000000319 0.000000090 0.000000005 14 6 0.000000696 -0.000000590 -0.000000881 15 6 0.000001635 -0.000000437 -0.000001006 16 6 0.000000103 -0.000000850 -0.000000936 17 6 -0.000000658 -0.000001592 -0.000001477 18 6 -0.000000498 -0.000000828 -0.000000811 19 6 -0.000001124 0.000000176 0.000000599 20 6 -0.000000672 -0.000000552 -0.000000419 21 6 -0.000001260 -0.000000943 -0.000000622 22 6 -0.000001363 -0.000000678 -0.000000307 23 6 -0.000000979 -0.000000005 0.000000293 24 6 -0.000000256 0.000000283 0.000000504 25 6 -0.000000161 -0.000000009 0.000000043 26 6 0.000000777 0.000000348 0.000000118 27 6 0.000001421 0.000000887 0.000000510 28 6 0.000001873 0.000001160 0.000000655 29 6 0.000001645 0.000000828 0.000000341 30 6 0.000001120 0.000000171 -0.000000097 31 6 0.000000692 0.000000028 -0.000000248 32 1 -0.000001516 0.000001727 0.000002388 33 1 -0.000001222 0.000000199 0.000000496 34 1 0.000000327 0.000000349 0.000000309 35 1 0.000000383 -0.000000879 -0.000001102 36 1 -0.000001122 -0.000001913 -0.000001681 37 1 -0.000001786 -0.000001396 -0.000000954 38 1 -0.000001982 -0.000000914 -0.000000316 39 1 0.000000123 0.000000750 0.000000771 40 1 0.000000373 0.000000258 0.000000111 41 1 0.000001548 0.000001177 0.000000807 42 1 0.000002059 0.000001026 0.000000383 43 1 0.000000934 -0.000000033 -0.000000402 44 1 -0.000000990 -0.000000566 -0.000000283 45 1 -0.000000981 -0.000000191 0.000000139 46 1 0.000001821 -0.000000091 -0.000000623 47 1 0.000001796 -0.000000840 -0.000001546 48 1 0.000002044 -0.000000218 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000032 Search for a local minimum. Step number 63 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 48 50 54 55 56 57 58 59 60 61 62 63 DE= 1.32D-11 DEPred=-8.88D-12 R=-1.49D+00 Trust test=-1.49D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00021 0.00130 0.00308 0.00436 0.00582 Eigenvalues --- 0.00728 0.00812 0.01027 0.01321 0.01619 Eigenvalues --- 0.01753 0.01778 0.01863 0.02019 0.02087 Eigenvalues --- 0.02133 0.02138 0.02156 0.02168 0.02185 Eigenvalues --- 0.02191 0.02215 0.02234 0.02248 0.02270 Eigenvalues --- 0.02302 0.02345 0.02404 0.02432 0.02483 Eigenvalues --- 0.02538 0.03359 0.03778 0.04644 0.04730 Eigenvalues --- 0.04807 0.04959 0.05329 0.05597 0.05618 Eigenvalues --- 0.05698 0.05762 0.06311 0.06937 0.07027 Eigenvalues --- 0.08100 0.08543 0.09156 0.09529 0.12272 Eigenvalues --- 0.14004 0.14424 0.15086 0.15283 0.15416 Eigenvalues --- 0.15802 0.15951 0.15985 0.15994 0.16028 Eigenvalues --- 0.16050 0.16073 0.16100 0.16501 0.17607 Eigenvalues --- 0.18754 0.19139 0.20052 0.21235 0.22061 Eigenvalues --- 0.22387 0.22732 0.22778 0.23173 0.23542 Eigenvalues --- 0.23723 0.23896 0.24369 0.24555 0.25035 Eigenvalues --- 0.25094 0.25434 0.25646 0.26320 0.27426 Eigenvalues --- 0.28299 0.29056 0.29712 0.29897 0.32170 Eigenvalues --- 0.32694 0.34995 0.35841 0.36280 0.37396 Eigenvalues --- 0.38953 0.39619 0.39980 0.41884 0.42800 Eigenvalues --- 0.43720 0.44200 0.45217 0.45662 0.46027 Eigenvalues --- 0.46383 0.46960 0.47359 0.47686 0.48098 Eigenvalues --- 0.48139 0.48679 0.49466 0.49508 0.50193 Eigenvalues --- 0.50442 0.51241 0.51623 0.52428 0.53847 Eigenvalues --- 0.54719 0.54910 0.56703 0.57648 0.59613 Eigenvalues --- 0.61754 0.62013 0.62927 0.63298 0.64585 Eigenvalues --- 0.65472 0.66253 0.67764 0.69081 0.72887 Eigenvalues --- 0.78498 0.81914 1.38119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.33369897D-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= 2.06031888D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23834 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00001 0.00001 1.83138 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00001 -0.00001 2.48331 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00001 -0.00001 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00001 -0.00001 2.95114 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 -0.00001 -0.00001 2.88937 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03333 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86475 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00001 -0.00001 1.88670 A17 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90080 A21 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86252 A24 1.90328 0.00000 0.00000 -0.00001 -0.00001 1.90327 A25 1.93791 -0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 0.00000 0.00000 1.91250 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92709 A36 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 0.00000 0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 0.00000 0.00000 2.15598 A42 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 -0.00000 -0.00000 2.08532 A47 2.20752 -0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A63 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07834 A65 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 0.00000 0.00000 -0.00000 -0.00000 2.07659 A82 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 0.00000 0.00000 -0.00002 -0.00002 3.14248 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 -0.00000 0.00000 -0.00001 -0.00001 3.13545 D3 0.00628 0.00000 0.00000 -0.00001 -0.00001 0.00627 D4 -3.10944 0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 0.00000 0.00000 0.00004 0.00004 1.14845 D6 -0.95341 -0.00000 0.00000 0.00005 0.00005 -0.95336 D7 -3.03070 -0.00000 0.00000 0.00004 0.00004 -3.03066 D8 0.00644 0.00000 0.00000 -0.00001 -0.00001 0.00643 D9 3.07642 0.00000 0.00000 0.00001 0.00001 3.07642 D10 -0.00874 -0.00000 0.00000 0.00001 0.00001 -0.00873 D11 -3.14110 -0.00000 0.00000 -0.00001 -0.00001 -3.14111 D12 -3.07211 -0.00000 0.00000 -0.00001 -0.00001 -3.07212 D13 0.07871 0.00000 0.00000 -0.00002 -0.00002 0.07869 D14 -1.41113 0.00000 0.00000 0.00002 0.00002 -1.41111 D15 2.73448 0.00000 0.00000 0.00002 0.00002 2.73450 D16 0.68389 -0.00000 0.00000 0.00002 0.00002 0.68391 D17 1.64417 -0.00000 0.00000 0.00004 0.00004 1.64421 D18 -0.49341 0.00000 0.00000 0.00004 0.00004 -0.49337 D19 -2.54400 -0.00000 0.00000 0.00004 0.00004 -2.54396 D20 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D21 3.13088 -0.00000 0.00000 0.00001 0.00001 3.13088 D22 -0.00265 -0.00000 0.00000 0.00000 0.00000 -0.00264 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00668 0.00000 0.00000 -0.00001 -0.00001 0.00667 D25 3.13850 -0.00000 0.00000 0.00001 0.00001 3.13851 D26 -0.00521 0.00000 0.00000 0.00001 0.00001 -0.00520 D27 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14124 D28 0.01033 0.00000 0.00000 -0.00002 -0.00002 0.01031 D29 3.14081 -0.00000 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0.00001 0.00001 -3.14144 D85 0.00616 0.00000 0.00000 0.00001 0.00001 0.00617 D86 3.13793 0.00000 0.00000 0.00001 0.00001 3.13794 D87 -3.11500 -0.00000 0.00000 0.00001 0.00001 -3.11499 D88 0.01678 -0.00000 0.00000 0.00000 0.00000 0.01678 D89 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D90 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D91 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00901 D92 -3.12998 -0.00000 0.00000 0.00000 0.00000 -3.12998 D93 3.13923 -0.00000 0.00000 -0.00001 -0.00001 3.13922 D94 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D95 -0.00497 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D96 3.13901 -0.00000 0.00000 -0.00001 -0.00001 3.13900 D97 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D98 -3.13378 0.00000 0.00000 -0.00000 -0.00000 -3.13379 D99 3.13925 0.00000 0.00000 0.00001 0.00001 3.13926 D100 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13456 -0.00000 0.00000 -0.00001 -0.00001 3.13456 D102 -0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01707 D103 -0.00496 -0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00001 0.00001 0.03259 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00485 D109 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.01227 0.00000 0.00000 -0.00001 -0.00001 0.01226 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 0.00001 0.00001 -0.00493 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13917 0.00000 0.00000 -0.00001 -0.00001 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-9.721096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904968 8.064317 6.675701 2 9 0 -1.752048 11.004226 3.035858 3 9 0 2.296283 9.258722 -0.100066 4 8 0 1.182322 8.323112 4.443772 5 7 0 1.088872 11.261581 5.002128 6 7 0 2.345400 11.047072 5.440275 7 7 0 2.230125 12.966035 4.247725 8 7 0 -0.469163 7.321281 6.504834 9 7 0 3.560731 4.031753 12.060165 10 6 0 2.985806 12.095827 4.963027 11 6 0 1.043327 12.403390 4.290506 12 6 0 0.041228 10.303156 5.229377 13 6 0 0.060723 9.131449 4.219257 14 6 0 -1.251216 8.299396 4.378418 15 6 0 -1.236348 7.070979 3.468154 16 6 0 -1.416624 7.872554 5.805744 17 6 0 -2.172750 7.350982 8.051068 18 6 0 -0.872581 7.022514 7.785919 19 6 0 2.813012 4.542499 11.337331 20 6 0 0.073899 6.393679 8.712200 21 6 0 -0.174411 6.353222 10.086982 22 6 0 0.717476 5.746310 10.949455 23 6 0 1.888229 5.170065 10.448224 24 6 0 2.150225 5.213645 9.076967 25 6 0 1.249538 5.820179 8.221426 26 6 0 0.169095 9.642178 2.794988 27 6 0 1.207088 9.216970 1.972963 28 6 0 1.289271 9.683974 0.674044 29 6 0 0.369469 10.570340 0.144952 30 6 0 -0.666684 11.007035 0.957903 31 6 0 -0.744646 10.537907 2.253324 32 1 0 4.037228 12.242301 5.144220 33 1 0 0.133703 12.770132 3.844124 34 1 0 1.064429 7.914924 5.314796 35 1 0 -2.087791 8.945215 4.109643 36 1 0 -2.732564 7.191931 8.956096 37 1 0 -1.064136 6.817017 10.490101 38 1 0 0.522053 5.720943 12.011683 39 1 0 3.056816 4.769811 8.691795 40 1 0 1.444526 5.849855 7.159666 41 1 0 1.945705 8.532804 2.358628 42 1 0 0.472444 10.911487 -0.874174 43 1 0 -1.409191 11.707131 0.604461 44 1 0 -0.910976 10.826168 5.183070 45 1 0 0.174181 9.901074 6.231353 46 1 0 -0.369826 6.455010 3.699092 47 1 0 -2.138592 6.477989 3.608845 48 1 0 -1.178050 7.372869 2.423943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818791 0.000000 3 F 8.625000 5.410156 0.000000 4 O 4.664163 4.216767 4.771031 0.000000 5 N 5.382759 3.464575 5.612634 2.992506 0.000000 6 N 6.163560 4.751014 5.822025 3.125016 1.347906 7 N 7.502739 4.601633 5.714178 4.763724 2.185577 8 N 2.552341 5.219547 7.417955 2.824720 4.495727 9 N 9.330557 12.580903 13.296287 9.059914 10.401749 10 C 7.340814 5.229994 5.844615 4.213735 2.072645 11 C 6.332910 3.368371 5.544001 4.085521 1.346183 12 C 3.972949 2.918710 5.880398 2.416577 1.437977 13 C 3.996024 2.862494 4.865231 1.400642 2.491473 14 C 2.840364 3.060949 5.793261 2.434531 3.826168 15 C 3.749582 3.990396 5.477033 2.893032 5.031984 16 C 1.734579 4.194300 7.112364 2.968584 4.290549 17 C 1.713658 6.218964 9.489610 5.021367 5.935234 18 C 2.539397 6.260238 8.788121 4.133295 5.437507 19 C 8.174919 11.467701 12.382399 8.029529 9.394335 20 C 3.976432 7.537380 9.529086 4.813605 6.204134 21 C 4.692614 8.592970 10.877601 6.129193 7.179388 22 C 6.063021 9.816784 11.701349 7.012838 8.119535 23 C 6.751545 10.110996 11.320337 6.818611 8.210085 24 C 6.280715 9.233286 10.030050 5.663225 7.369417 25 C 4.968434 7.923003 9.064572 4.532092 6.324440 26 C 5.196098 2.367273 3.612935 2.342019 2.887892 27 C 6.352429 3.616700 2.342122 2.627640 3.656535 28 C 7.498988 4.070731 1.339462 4.009269 4.610999 29 C 7.723520 3.611984 2.343712 4.918395 4.958579 30 C 6.809018 2.344338 3.599315 4.772164 4.416166 31 C 5.508453 1.358187 4.052407 3.662865 3.382516 32 H 8.245912 6.284404 6.279743 4.899098 3.110435 33 H 6.276626 2.706986 5.706434 4.608163 2.128156 34 H 4.198868 4.761291 5.713491 0.969123 3.361320 35 H 2.833445 2.346330 6.086052 3.345488 4.031534 36 H 2.447648 7.109446 10.562906 6.080046 6.841000 37 H 4.415208 8.577394 11.375674 6.623669 7.382916 38 H 6.760812 10.660678 12.741986 8.029976 8.952866 39 H 7.103610 9.694469 9.900785 5.846826 7.722015 40 H 4.904708 7.334264 8.065331 3.682639 5.836800 41 H 6.510424 4.498882 2.587477 2.230370 3.894672 42 H 8.747222 4.499479 2.580168 5.956858 5.918908 43 H 7.236532 2.554078 4.496844 5.736535 5.077234 44 H 3.719109 2.312926 6.376121 3.345706 2.054682 45 H 3.612794 3.890822 6.708412 2.588775 2.049057 46 H 4.228122 4.800602 5.422410 2.540377 5.189299 47 H 3.536860 4.578707 6.415341 3.889737 5.936372 48 H 4.640882 3.727019 4.690208 3.248696 5.187297 6 7 8 9 10 6 N 0.000000 7 N 2.262274 0.000000 8 N 4.789214 6.651613 0.000000 9 N 9.721866 11.942619 7.610699 0.000000 10 C 1.318246 1.356456 6.091820 10.757751 0.000000 11 C 2.203851 1.314112 5.746191 11.695693 2.078486 12 C 2.430452 3.584109 3.283119 9.918521 3.457622 13 C 3.221839 4.405811 2.963334 9.986831 4.230466 14 C 4.648969 5.823602 2.467784 10.018825 5.719005 15 C 5.703288 6.883012 3.142077 10.299102 6.731295 16 C 4.935986 6.455212 1.300120 8.868123 6.158539 17 C 6.394608 8.085763 2.300854 7.743574 7.658999 18 C 5.661671 7.580966 1.375932 6.846027 6.970967 19 C 8.792235 11.025345 6.468951 1.158634 9.885058 20 C 6.125298 8.232662 2.455164 5.380108 7.419568 21 C 7.069199 9.143743 3.722339 4.820161 8.319820 22 C 7.816603 9.966229 4.862438 3.501068 9.016596 23 C 7.734842 9.966957 5.073003 2.586768 8.902710 24 C 6.876954 9.133867 4.233106 3.505120 8.061460 25 C 6.021305 8.234993 2.855508 4.824521 7.281177 26 C 3.702374 4.172088 4.422317 11.350047 4.319104 27 C 4.082558 4.502959 5.190502 11.583512 4.515766 28 C 5.068570 4.942502 6.532421 12.913206 5.204867 29 C 5.672038 5.102366 7.190812 13.961002 5.690885 30 C 5.400547 4.801262 6.662750 13.776278 5.528759 31 C 4.468141 4.326974 5.338343 12.531577 4.866814 32 H 2.092487 2.143155 6.809939 10.745717 1.076928 33 H 3.226180 2.143889 6.093669 12.474258 3.137057 34 H 3.386293 5.292562 2.029903 8.173772 4.614692 35 H 5.083460 5.901734 3.315729 10.920564 6.032911 36 H 7.280716 8.951945 3.338922 7.695942 8.525993 37 H 7.417483 9.361082 4.060866 5.622472 8.649649 38 H 8.653072 10.755832 5.819706 3.476964 9.817983 39 H 7.105104 9.360089 4.870865 3.484907 8.220661 40 H 5.547877 7.728945 2.501221 5.639034 6.798010 41 H 3.997229 4.827331 4.948777 10.816080 4.534296 42 H 6.587762 5.791758 8.259900 14.972154 6.464717 43 H 6.157737 5.301211 7.411729 14.657582 6.201950 44 H 3.273979 3.914131 3.771802 10.651511 4.104311 45 H 2.579401 4.189950 2.672829 8.938271 3.785608 46 H 5.611702 7.032367 2.938108 9.551387 6.684057 47 H 6.658592 7.847841 3.447447 10.482899 7.723560 48 H 5.917155 6.798923 4.142324 11.246149 6.789034 11 12 13 14 15 11 C 0.000000 12 C 2.509315 0.000000 13 C 3.417044 1.547134 0.000000 14 C 4.702704 2.531719 1.561675 0.000000 15 C 5.857285 3.896291 2.547957 1.528990 0.000000 16 C 5.373619 2.892293 2.506853 1.498937 2.477771 17 C 7.071903 4.645317 4.779251 3.903469 4.685973 18 C 6.696450 4.258353 4.247322 3.658532 4.333332 19 C 10.704352 8.841666 8.905085 8.891496 9.204046 20 C 7.523815 5.235946 5.261378 4.916234 5.447522 21 C 8.466792 6.264568 6.496463 6.126566 6.741793 22 C 9.421491 7.344484 7.562146 7.319325 7.844873 23 C 9.536894 7.549596 7.604760 7.516074 7.880218 24 C 8.707920 6.719742 6.581227 6.570237 6.810091 25 C 7.670288 5.523536 5.328709 5.212388 5.507969 26 C 3.259624 2.525766 1.516948 2.515471 3.006574 27 C 3.943487 3.625364 2.523351 3.559693 3.579282 28 C 4.531501 4.763618 3.792512 4.700374 4.584054 29 C 4.582550 5.102010 4.331938 5.070112 5.086045 30 C 3.997523 4.386580 3.831889 4.401467 4.703023 31 C 3.290439 3.087005 2.547869 3.127869 3.706369 32 H 3.117406 4.442471 5.132791 6.640828 7.573795 33 H 1.077577 2.830803 3.658697 4.710727 5.873563 34 H 4.603906 2.599595 1.920303 2.527219 3.068535 35 H 4.668575 2.762342 2.159355 1.090495 2.156206 36 H 7.948861 5.591250 5.831108 4.937206 5.689534 37 H 8.607203 6.407044 6.778303 6.291670 7.028648 38 H 10.224647 8.199240 8.518584 8.249826 8.826463 39 H 9.038640 7.190272 6.928496 7.044312 7.142342 40 H 7.165324 5.052440 4.618417 4.582861 4.722869 41 H 4.419035 3.873291 2.715413 3.788711 3.673342 42 H 5.406070 6.148931 5.411200 6.114225 6.043615 43 H 4.481802 5.046257 4.675632 5.087275 5.452020 44 H 2.665259 1.087373 2.178350 2.673538 4.141045 45 H 3.283884 1.087797 2.157250 2.833813 4.199321 46 H 6.142474 4.161606 2.760302 2.154087 1.087939 47 H 6.760152 4.691445 3.500063 2.167303 1.088795 48 H 5.807298 4.235999 2.801841 2.164204 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718649 6.598858 5.687407 0.000000 20 C 3.585557 2.530012 1.466034 4.221483 0.000000 21 C 4.709614 3.022223 2.496053 3.710363 1.397612 22 C 5.960961 4.396479 3.763633 2.447628 2.416317 23 C 6.306990 5.195605 4.259285 1.428137 2.793350 24 C 5.522056 4.930395 3.751822 2.449279 2.415919 25 C 4.142002 3.752924 2.477633 3.712921 1.397100 26 C 3.835456 6.193561 5.732113 10.294108 6.750941 27 C 4.835445 7.200596 6.552184 10.588723 7.394079 28 C 6.077619 8.476374 7.895299 11.935755 8.770127 29 C 6.520179 8.906953 8.515523 12.945080 9.535701 30 C 5.821422 8.120834 7.908262 12.713420 9.053212 31 C 4.491697 6.768294 6.556215 11.450809 7.717624 32 H 7.019744 8.422505 7.637471 9.956921 7.914849 33 H 5.498885 7.237768 7.041695 11.446432 8.022524 34 H 2.529516 4.276043 3.264177 7.120514 3.851972 35 H 2.116087 4.252485 4.323022 9.779635 5.689180 36 H 3.481331 1.075995 2.203985 6.591144 2.927956 37 H 4.814728 2.731854 2.718735 4.574223 2.152968 38 H 6.848473 5.060184 4.636396 2.663077 3.397058 39 H 6.161815 5.866970 4.619030 2.666452 3.396344 40 H 3.756408 4.016549 2.671387 4.586373 2.141197 41 H 4.860431 7.124763 6.299143 9.863664 6.960416 42 H 7.577928 9.966654 9.588035 13.970079 10.605093 43 H 6.461995 8.660890 8.591096 13.577682 9.806516 44 H 3.060595 4.679146 4.609130 9.551310 5.750800 45 H 2.612795 3.914386 3.434893 7.858038 4.297264 46 H 2.746488 4.795101 4.156559 8.492988 5.033081 47 H 2.700447 4.527320 4.398550 9.380512 5.562955 48 H 3.426832 5.714406 5.382086 10.167992 6.486013 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405170 1.397839 0.000000 24 C 2.778975 2.417170 1.396742 0.000000 25 C 2.406672 2.780412 2.406077 1.382415 0.000000 26 C 8.006773 9.053940 9.029244 7.937256 6.724675 27 C 8.714752 9.636525 9.416552 8.208714 7.112192 28 C 10.091565 11.018903 10.782798 9.556893 8.479001 29 C 10.813133 11.837637 11.731454 10.566274 9.411055 30 C 10.258675 11.376390 11.430836 10.364244 9.128754 31 C 8.899604 10.035930 10.144069 9.126343 7.864601 32 H 8.766416 9.323057 9.097647 8.272199 7.647486 33 H 8.957954 10.008026 10.220250 9.410074 8.289011 34 H 5.171789 6.047532 5.879199 4.757078 3.587578 35 H 6.790290 8.055156 8.380818 7.520618 6.149014 36 H 2.920014 4.238641 5.259859 5.269710 4.275345 37 H 1.081305 2.128747 3.380927 3.860035 3.390230 38 H 2.142268 1.080353 2.148094 3.394238 3.860717 39 H 3.859348 3.394567 2.147286 1.080395 2.142609 40 H 3.382827 3.860288 3.387270 2.139817 1.079923 41 H 8.304994 9.114571 8.760872 7.496314 6.497336 42 H 11.888782 12.904933 12.773608 11.589027 10.452522 43 H 10.959345 12.127366 12.268084 11.252473 9.987151 44 H 6.678183 7.855444 8.218814 7.485573 6.241743 45 H 5.251156 6.310128 6.565242 5.828744 4.665885 46 H 6.391689 7.365612 7.231921 6.067387 4.845292 47 H 6.770512 7.910565 8.043821 7.063489 5.760906 48 H 7.795456 8.883865 8.868117 7.746121 6.474167 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398947 1.382764 0.000000 29 C 2.815017 2.423806 1.382612 0.000000 30 C 2.436441 2.783110 2.378408 1.387517 0.000000 31 C 1.389479 2.373340 2.712958 2.384855 1.379955 32 H 5.219386 5.217202 5.837703 6.421883 6.417003 33 H 3.299400 4.156725 4.572649 4.310283 3.475544 34 H 3.183467 3.589363 4.971586 5.853331 5.616086 35 H 2.703259 3.936430 4.873772 4.939426 4.025433 36 H 7.237581 8.269570 9.538229 9.933404 9.099119 37 H 8.289581 9.135638 10.493471 11.097962 10.420030 38 H 10.022381 10.652107 12.034795 12.820266 12.310237 39 H 8.176260 8.266887 9.568571 10.673167 10.610396 40 H 5.921052 6.188355 7.535773 8.523200 8.337601 41 H 2.139501 1.078135 2.143344 3.396532 3.861143 42 H 3.894344 3.393711 2.137983 1.079631 2.159455 43 H 3.399033 3.862462 3.373381 2.160341 1.079987 44 H 2.875991 4.168993 5.145582 5.204577 4.236087 45 H 3.446108 4.434950 5.672234 6.126200 5.453392 46 H 3.356468 3.618646 4.725434 5.487659 5.321952 47 H 3.999984 4.622954 5.535490 5.919144 5.450346 48 H 2.665002 3.048438 3.806708 4.220478 3.951953 31 32 33 34 35 31 C 0.000000 32 H 5.841965 0.000000 33 H 2.878363 4.148055 0.000000 34 H 4.418756 5.252887 5.157730 0.000000 35 H 2.790452 7.032566 4.431199 3.528511 0.000000 36 H 7.750775 9.266429 8.090987 5.310267 5.194020 37 H 9.043870 9.167119 9.002411 5.702629 6.803480 38 H 10.955968 10.101812 10.795874 7.067957 8.924654 39 H 9.443302 8.329742 9.800492 5.026476 8.055873 40 H 7.130392 7.186619 7.784684 2.795090 5.600104 41 H 3.357009 5.088650 4.842003 3.146005 4.416472 42 H 3.376702 7.120381 5.082484 6.901680 5.937967 43 H 2.127782 7.110506 3.742447 6.533521 4.513865 44 H 2.948588 5.147006 2.581303 3.520643 2.464777 45 H 4.132132 4.646109 3.732559 2.361654 3.245280 46 H 4.347502 7.416418 6.336824 2.607477 3.053044 47 H 4.501495 8.586351 6.694008 3.903127 2.518052 48 H 3.199127 7.636125 5.733067 3.698590 2.478202 36 37 38 39 40 36 H 0.000000 37 H 2.297255 0.000000 38 H 4.700313 2.456132 0.000000 39 H 6.281197 4.940364 4.283845 0.000000 40 H 4.740929 4.280255 4.940611 2.472527 0.000000 41 H 8.198214 8.838774 10.154546 7.450080 5.522623 42 H 10.988238 12.176720 13.892066 11.657913 9.545033 43 H 9.585831 11.034408 13.026468 11.553207 9.242408 44 H 5.546313 6.652919 8.645626 8.045744 5.849703 45 H 4.817971 5.402015 7.141899 6.379123 4.346023 46 H 5.810480 6.836002 8.392465 6.285607 3.953942 47 H 5.427302 6.972882 8.846459 7.466359 5.083466 48 H 6.717013 8.086090 9.876435 7.999748 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275469 0.000000 43 H 4.940524 2.521896 0.000000 44 H 4.625756 6.213802 4.689134 0.000000 45 H 4.473081 7.183203 6.118074 1.769821 0.000000 46 H 3.387588 6.440835 6.183995 4.647801 4.310875 47 H 4.739914 6.824285 6.074725 4.784547 4.893259 48 H 3.332801 5.111118 4.706354 4.428249 4.766206 46 47 48 46 H 0.000000 47 H 1.771216 0.000000 48 H 1.766832 1.768458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395164 0.0704333 0.0655753 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3095423136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2697397612 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000127 -0.000000 0.000011 Rot= 1.000000 0.000000 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001435 -0.000000749 -0.000002219 2 9 -0.000000052 -0.000001186 -0.000000772 3 9 0.000001678 0.000001811 0.000001400 4 8 -0.000000224 -0.000000981 0.000002541 5 7 -0.000000192 -0.000001813 0.000003455 6 7 -0.000001322 0.000003151 -0.000000346 7 7 0.000002475 0.000001836 0.000003013 8 7 -0.000000326 -0.000001063 -0.000001563 9 7 -0.000001925 0.000001342 0.000000744 10 6 -0.000001996 0.000000461 0.000001734 11 6 -0.000002463 -0.000002042 0.000000067 12 6 0.000001223 0.000001036 -0.000001205 13 6 0.000001556 0.000001809 0.000002297 14 6 0.000000678 -0.000001557 -0.000000364 15 6 0.000001556 -0.000002272 -0.000001332 16 6 0.000000066 -0.000000804 -0.000000529 17 6 0.000000587 -0.000002635 -0.000003106 18 6 0.000000197 0.000000664 -0.000000018 19 6 -0.000000428 -0.000000771 0.000000298 20 6 -0.000000458 0.000000246 -0.000001340 21 6 -0.000001055 -0.000001518 -0.000000321 22 6 0.000000468 -0.000000805 -0.000001130 23 6 -0.000001598 0.000000356 -0.000000151 24 6 -0.000001123 0.000000606 0.000001664 25 6 0.000001129 -0.000000724 0.000000864 26 6 0.000000980 -0.000000448 0.000000422 27 6 0.000001097 0.000000792 0.000000253 28 6 0.000003282 0.000000979 0.000000933 29 6 0.000001018 0.000000569 0.000000733 30 6 0.000001974 -0.000000877 -0.000000062 31 6 0.000000241 0.000000734 0.000000755 32 1 -0.000001767 0.000001851 0.000002407 33 1 -0.000003240 0.000001408 -0.000000326 34 1 0.000000407 0.000002805 -0.000002927 35 1 -0.000000866 0.000000198 -0.000001078 36 1 -0.000001950 -0.000002134 -0.000000514 37 1 -0.000002943 -0.000001216 -0.000000735 38 1 -0.000002114 -0.000000858 0.000000179 39 1 0.000000120 0.000000492 0.000000751 40 1 -0.000000060 -0.000000072 -0.000000200 41 1 0.000002025 0.000000850 0.000001232 42 1 0.000002148 0.000001602 -0.000000572 43 1 0.000000146 0.000000945 -0.000001044 44 1 -0.000002049 -0.000000999 -0.000000166 45 1 -0.000001005 -0.000000233 0.000000016 46 1 0.000002144 -0.000000149 -0.000000304 47 1 0.000001323 -0.000000945 -0.000001597 48 1 0.000002071 0.000000306 -0.000001835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003455 RMS 0.000001429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003913 RMS 0.000000620 Search for a local minimum. Step number 64 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= 2.97D-10 DEPred=-9.72D-12 R=-3.06D+01 Trust test=-3.06D+01 RLast= 2.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00096 0.00173 0.00238 0.00349 0.00670 Eigenvalues --- 0.00734 0.00808 0.01026 0.01438 0.01555 Eigenvalues --- 0.01682 0.01800 0.01827 0.01985 0.02087 Eigenvalues --- 0.02115 0.02150 0.02165 0.02177 0.02182 Eigenvalues --- 0.02197 0.02218 0.02239 0.02240 0.02267 Eigenvalues --- 0.02301 0.02345 0.02371 0.02411 0.02500 Eigenvalues --- 0.02525 0.03350 0.03636 0.04541 0.04676 Eigenvalues --- 0.04710 0.04854 0.05245 0.05380 0.05593 Eigenvalues --- 0.05670 0.05734 0.05823 0.06952 0.07079 Eigenvalues --- 0.07745 0.08413 0.08569 0.09393 0.12256 Eigenvalues --- 0.13773 0.14553 0.14643 0.15167 0.15427 Eigenvalues --- 0.15820 0.15961 0.15971 0.15993 0.16031 Eigenvalues --- 0.16051 0.16058 0.16102 0.16302 0.17401 Eigenvalues --- 0.18734 0.19116 0.20229 0.20848 0.22056 Eigenvalues --- 0.22361 0.22528 0.22791 0.23269 0.23501 Eigenvalues --- 0.23723 0.23833 0.24379 0.24887 0.25017 Eigenvalues --- 0.25145 0.25459 0.25911 0.26273 0.27420 Eigenvalues --- 0.27837 0.28253 0.29537 0.30208 0.32298 Eigenvalues --- 0.32600 0.34489 0.35018 0.36218 0.37236 Eigenvalues --- 0.38115 0.39418 0.39960 0.41928 0.42825 Eigenvalues --- 0.43043 0.43741 0.45334 0.45782 0.46063 Eigenvalues --- 0.46399 0.46860 0.47212 0.47492 0.48079 Eigenvalues --- 0.48120 0.48485 0.48896 0.49681 0.50155 Eigenvalues --- 0.50422 0.50670 0.51458 0.51718 0.53371 Eigenvalues --- 0.53599 0.54592 0.55844 0.57704 0.59682 Eigenvalues --- 0.61728 0.61843 0.63015 0.63291 0.64708 Eigenvalues --- 0.65648 0.65794 0.67441 0.68176 0.71330 Eigenvalues --- 0.78514 0.81592 1.38149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.29237035D-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= 9.64332004D-04 Quartic linear search produced a step of -0.96197. Iteration 1 RMS(Cart)= 0.00005702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23834 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 0.00000 -0.00000 2.64683 R6 1.83138 -0.00000 -0.00001 -0.00000 -0.00001 1.83137 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48331 0.00000 0.00001 0.00000 0.00001 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00001 0.00000 0.00001 2.03633 R18 2.92366 -0.00000 -0.00000 0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95114 0.00000 0.00001 -0.00000 0.00001 2.95115 R22 2.86662 -0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88937 0.00000 0.00001 0.00000 0.00001 2.88938 R24 2.83258 -0.00000 -0.00000 0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R29 2.58322 0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03333 0.00000 0.00000 -0.00000 0.00000 2.03334 R31 2.77040 0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64110 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 -0.00000 -0.00000 1.56068 A2 1.86475 -0.00000 -0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 0.00000 2.11967 A5 2.24492 -0.00000 -0.00000 0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 -0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 -0.00000 -0.00000 1.97405 A16 1.88670 0.00000 0.00001 0.00000 0.00001 1.88671 A17 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 -0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A20 1.90080 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 0.00000 -0.00000 0.00000 0.00000 1.92719 A23 1.86252 -0.00000 -0.00000 -0.00000 -0.00001 1.86251 A24 1.90327 0.00000 0.00001 0.00000 0.00001 1.90328 A25 1.93791 0.00000 -0.00000 -0.00000 -0.00000 1.93791 A26 1.91250 -0.00000 -0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 -0.00000 0.00000 0.00000 1.93822 A28 1.91928 -0.00000 -0.00000 0.00000 -0.00000 1.91928 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 0.00000 1.91403 A32 1.89514 0.00000 -0.00000 -0.00000 -0.00000 1.89513 A33 1.91373 -0.00000 -0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 -0.00000 0.00000 -0.00000 1.93112 A35 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 0.00000 1.89587 A39 1.98503 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.410407D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905004 8.064244 6.675679 2 9 0 -1.752091 11.004206 3.035853 3 9 0 2.296300 9.258781 -0.100038 4 8 0 1.182296 8.323113 4.443763 5 7 0 1.088883 11.261547 5.002154 6 7 0 2.345385 11.047020 5.440361 7 7 0 2.230216 12.965950 4.247751 8 7 0 -0.469176 7.321275 6.504814 9 7 0 3.560776 4.031875 12.060191 10 6 0 2.985840 12.095742 4.963111 11 6 0 1.043398 12.403334 4.290492 12 6 0 0.041208 10.303154 5.229378 13 6 0 0.060697 9.131450 4.219257 14 6 0 -1.251244 8.299390 4.378407 15 6 0 -1.236374 7.070982 3.468124 16 6 0 -1.416648 7.872529 5.805727 17 6 0 -2.172768 7.350916 8.051041 18 6 0 -0.872586 7.022497 7.785899 19 6 0 2.813054 4.542584 11.337333 20 6 0 0.073907 6.393685 8.712182 21 6 0 -0.174382 6.353276 10.086970 22 6 0 0.717521 5.746395 10.949449 23 6 0 1.888258 5.170119 10.448218 24 6 0 2.150224 5.213638 9.076954 25 6 0 1.249529 5.820150 8.221407 26 6 0 0.169072 9.642184 2.794992 27 6 0 1.207082 9.216997 1.972977 28 6 0 1.289276 9.684015 0.674064 29 6 0 0.369465 10.570369 0.144967 30 6 0 -0.666705 11.007043 0.957908 31 6 0 -0.744675 10.537906 2.253326 32 1 0 4.037257 12.242196 5.144349 33 1 0 0.133799 12.770093 3.844063 34 1 0 1.064421 7.914951 5.314795 35 1 0 -2.087823 8.945212 4.109645 36 1 0 -2.732580 7.191842 8.956069 37 1 0 -1.064103 6.817085 10.490084 38 1 0 0.522118 5.721070 12.011683 39 1 0 3.056798 4.769771 8.691782 40 1 0 1.444491 5.849774 7.159641 41 1 0 1.945705 8.532842 2.358649 42 1 0 0.472448 10.911531 -0.874155 43 1 0 -1.409216 11.707134 0.604459 44 1 0 -0.910989 10.826182 5.183051 45 1 0 0.174129 9.901067 6.231356 46 1 0 -0.369861 6.455004 3.699070 47 1 0 -2.138628 6.478001 3.608791 48 1 0 -1.178056 7.372889 2.423918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818808 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664170 4.216763 4.771017 0.000000 5 N 5.382802 3.464635 5.612601 2.992477 0.000000 6 N 6.163566 4.751084 5.822047 3.125005 1.347904 7 N 7.502802 4.601728 5.714083 4.763664 2.185579 8 N 2.552344 5.219535 7.417941 2.824707 4.495695 9 N 9.330556 12.580883 13.296262 9.059904 10.401648 10 C 7.340838 5.230083 5.844595 4.213695 2.072644 11 C 6.332985 3.368448 5.543892 4.085461 1.346184 12 C 3.972992 2.918723 5.880377 2.416575 1.437975 13 C 3.996037 2.862492 4.865228 1.400641 2.491467 14 C 2.840364 3.060935 5.793269 2.434533 3.826177 15 C 3.749573 3.990372 5.477046 2.893038 5.031988 16 C 1.734582 4.194296 7.112365 2.968583 4.290554 17 C 1.713660 6.218972 9.489605 5.021362 5.935243 18 C 2.539400 6.260230 8.788106 4.133282 5.437476 19 C 8.174920 11.467680 12.382367 8.029514 9.394239 20 C 3.976434 7.537365 9.529061 4.813587 6.204076 21 C 4.692613 8.592937 10.877562 6.129162 7.179297 22 C 6.063021 9.816749 11.701305 7.012806 8.119428 23 C 6.751546 10.110977 11.320307 6.818595 8.210000 24 C 6.280717 9.233290 10.030040 5.663231 7.369372 25 C 4.968439 7.923012 9.064565 4.532101 6.324412 26 C 5.196111 2.367273 3.612934 2.342011 2.887898 27 C 6.352439 3.616700 2.342122 2.627627 3.656510 28 C 7.499001 4.070732 1.339461 4.009255 4.610980 29 C 7.723536 3.611985 2.343712 4.918384 4.958584 30 C 6.809035 2.344339 3.599315 4.772156 4.416197 31 C 5.508468 1.358186 4.052408 3.662859 3.382550 32 H 8.245922 6.284498 6.279752 4.899065 3.110434 33 H 6.276734 2.707055 5.706283 4.608104 2.128162 34 H 4.198884 4.761282 5.713477 0.969117 3.361256 35 H 2.833446 2.346316 6.086074 3.345493 4.031556 36 H 2.447651 7.109461 10.562904 6.080044 6.841017 37 H 4.415202 8.577346 11.375626 6.623627 7.382815 38 H 6.760811 10.660632 12.741934 8.029936 8.952742 39 H 7.103613 9.694489 9.900791 5.846851 7.721995 40 H 4.904712 7.334298 8.065348 3.682682 5.836821 41 H 6.510430 4.498882 2.587479 2.230354 3.894624 42 H 8.747241 4.499481 2.580170 5.956848 5.918912 43 H 7.236556 2.554085 4.496843 5.736531 5.077280 44 H 3.719184 2.312922 6.376087 3.345705 2.054690 45 H 3.612810 3.890819 6.708404 2.588789 2.049052 46 H 4.228097 4.800588 5.422435 2.540391 5.189298 47 H 3.536849 4.578668 6.415352 3.889750 5.936379 48 H 4.640882 3.726988 4.690212 3.248686 5.187290 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789154 6.651572 0.000000 9 N 9.721706 11.942458 7.610707 0.000000 10 C 1.318244 1.356455 6.091759 10.757557 0.000000 11 C 2.203851 1.314115 5.746167 11.695586 2.078488 12 C 2.430450 3.584108 3.283113 9.918482 3.457619 13 C 3.221848 4.405794 2.963320 9.986814 4.230463 14 C 4.648974 5.823608 2.467782 10.018833 5.719008 15 C 5.703297 6.883002 3.142089 10.299147 6.731292 16 C 4.935968 6.455218 1.300119 8.868128 6.158526 17 C 6.394572 8.085783 2.300853 7.743567 7.658977 18 C 5.661597 7.580931 1.375932 6.846026 6.970897 19 C 8.792081 11.025198 6.468957 1.158634 9.884876 20 C 6.125190 8.232586 2.455165 5.380108 7.419457 21 C 7.069048 9.143633 3.722333 4.820156 8.319667 22 C 7.816432 9.966091 4.862435 3.501060 9.016414 23 C 7.734698 9.966830 5.073007 2.586768 8.902547 24 C 6.876863 9.133781 4.233119 3.505127 8.061348 25 C 6.021236 8.234934 2.855523 4.824526 7.281093 26 C 3.702416 4.172079 4.422303 11.350028 4.319129 27 C 4.082581 4.502893 5.190486 11.583490 4.515756 28 C 5.068604 4.942440 6.532407 12.913182 5.204872 29 C 5.672095 5.102356 7.190799 13.960979 5.690931 30 C 5.400618 4.801305 6.662738 13.776257 5.528834 31 C 4.468206 4.327020 5.338330 12.531557 4.866881 32 H 2.092486 2.143153 6.809865 10.745476 1.076927 33 H 3.226184 2.143895 6.093669 12.474188 3.137062 34 H 3.386221 5.292471 2.029906 8.173765 4.614601 35 H 5.083477 5.901768 3.315724 10.920565 6.032935 36 H 7.280682 8.951979 3.338922 7.695926 8.525977 37 H 7.417322 9.360972 4.060853 5.622467 8.649491 38 H 8.652879 10.755674 5.819701 3.476949 9.817776 39 H 7.105048 9.360022 4.870882 3.484919 8.220577 40 H 5.547873 7.728934 2.501246 5.639043 6.797986 41 H 3.997222 4.827225 4.948760 10.816055 4.534243 42 H 6.587820 5.791745 8.259890 14.972132 6.464764 43 H 6.157819 5.301288 7.411723 14.657565 6.202047 44 H 3.273981 3.914148 3.771821 10.651494 4.104319 45 H 2.579387 4.189951 2.672817 8.938238 3.785600 46 H 5.611708 7.032344 2.938109 9.551429 6.684045 47 H 6.658601 7.847837 3.447482 10.482981 7.723560 48 H 5.917162 6.798898 4.142329 11.246184 6.789026 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417017 1.547131 0.000000 14 C 4.702709 2.531729 1.561679 0.000000 15 C 5.857272 3.896302 2.547964 1.528994 0.000000 16 C 5.373636 2.892310 2.506854 1.498937 2.477774 17 C 7.071944 4.645340 4.779250 3.903467 4.685971 18 C 6.696438 4.258348 4.247309 3.658530 4.333345 19 C 10.704254 8.841630 8.905064 8.891500 9.204082 20 C 7.523771 5.235927 5.261359 4.916232 5.447542 21 C 8.466720 6.264520 6.496427 6.126555 6.741813 22 C 9.421398 7.344431 7.562109 7.319318 7.844900 23 C 9.536812 7.549565 7.604740 7.516077 7.880248 24 C 8.707871 6.719744 6.581230 6.570251 6.810121 25 C 7.670260 5.523549 5.328717 5.212403 5.507994 26 C 3.259589 2.525761 1.516947 2.515472 3.006570 27 C 3.943401 3.625348 2.523349 3.559700 3.579291 28 C 4.531414 4.763601 3.792510 4.700381 4.584061 29 C 4.582502 5.101999 4.331936 5.070115 5.086040 30 C 3.997524 4.386577 3.831888 4.401464 4.703008 31 C 3.290452 3.087006 2.547867 3.127864 3.706354 32 H 3.117407 4.442468 5.132793 6.640830 7.573795 33 H 1.077581 2.830806 3.658667 4.710738 5.873549 34 H 4.603827 2.599572 1.920295 2.527236 3.068572 35 H 4.668604 2.762351 2.159361 1.090497 2.156213 36 H 7.948916 5.591278 5.831111 4.937206 5.689532 37 H 8.607130 6.406982 6.778254 6.291649 7.028660 38 H 10.224538 8.199172 8.518538 8.249815 8.826491 39 H 9.038608 7.190296 6.928517 7.044335 7.142374 40 H 7.165336 5.052495 4.618456 4.582889 4.722889 41 H 4.418924 3.873267 2.715410 3.788721 3.673363 42 H 5.406020 6.148920 5.411200 6.114230 6.043615 43 H 4.481836 5.046263 4.675635 5.087274 5.452005 44 H 2.665276 1.087374 2.178346 2.673556 4.141060 45 H 3.283888 1.087796 2.157248 2.833809 4.199327 46 H 6.142452 4.161619 2.760314 2.154088 1.087939 47 H 6.760147 4.691459 3.500070 2.167307 1.088796 48 H 5.807266 4.235996 2.801836 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222531 1.366979 0.000000 19 C 7.718652 6.598854 5.687407 0.000000 20 C 3.585556 2.530009 1.466033 4.221484 0.000000 21 C 4.709607 3.022223 2.496051 3.710363 1.397613 22 C 5.960957 4.396479 3.763632 2.447627 2.416317 23 C 6.306992 5.195600 4.259284 1.428137 2.793350 24 C 5.522066 4.930386 3.751823 2.449280 2.415918 25 C 4.142013 3.752917 2.477635 3.712921 1.397100 26 C 3.835455 6.193560 5.732100 10.294084 6.750921 27 C 4.835445 7.200591 6.552169 10.588695 7.394055 28 C 6.077620 8.476373 7.895285 11.935725 8.770104 29 C 6.520180 8.906955 8.515512 12.945053 9.535681 30 C 5.821421 8.120840 7.908253 12.713396 9.053195 31 C 4.491696 6.768298 6.556205 11.450787 7.717607 32 H 7.019721 8.422463 7.637382 9.956694 7.914710 33 H 5.498922 7.237845 7.041715 11.446372 8.022515 34 H 2.529529 4.276046 3.264173 7.120502 3.851961 35 H 2.116086 4.252482 4.323018 9.779633 5.689175 36 H 3.481331 1.075997 2.203985 6.591134 2.927952 37 H 4.814712 2.731857 2.718729 4.574226 2.152968 38 H 6.848465 5.060186 4.636395 2.663075 3.397059 39 H 6.161830 5.866960 4.619032 2.666452 3.396344 40 H 3.756426 4.016538 2.671389 4.586374 2.141196 41 H 4.860430 7.124752 6.299123 9.863631 6.960387 42 H 7.577931 9.966659 9.588026 13.970053 10.605075 43 H 6.462000 8.660903 8.591094 13.577664 9.806506 44 H 3.060634 4.679202 4.609156 9.551298 5.750809 45 H 2.612795 3.914390 3.434878 7.858007 4.297240 46 H 2.746478 4.795079 4.156556 8.493019 5.033088 47 H 2.700461 4.527332 4.398588 9.380585 5.563005 48 H 3.426835 5.714408 5.382094 10.168017 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406672 2.780411 2.406076 1.382414 0.000000 26 C 8.006736 9.053902 9.029221 7.937257 6.724679 27 C 8.714713 9.636482 9.416524 8.208708 7.112190 28 C 10.091527 11.018861 10.782770 9.556886 8.478999 29 C 10.813097 11.837597 11.731429 10.566271 9.411056 30 C 10.258641 11.376353 11.430814 10.364244 9.128759 31 C 8.899569 10.035893 10.144048 9.126345 7.864608 32 H 8.766229 9.322835 9.097444 8.272056 7.647377 33 H 8.957924 10.007976 10.220205 9.410055 8.289011 34 H 5.171761 6.047504 5.879187 4.757090 3.587597 35 H 6.790273 8.055142 8.380815 7.520629 6.149026 36 H 2.920018 4.238641 5.259849 5.269694 4.275331 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142608 40 H 3.382827 3.860287 3.387270 2.139818 1.079923 41 H 8.304951 9.114525 8.760840 7.496303 6.497329 42 H 11.888749 12.904895 12.773584 11.589025 10.452524 43 H 10.959317 12.127335 12.268068 11.252479 9.987162 44 H 6.678166 7.855420 8.218808 7.485597 6.241778 45 H 5.251099 6.310069 6.565214 5.828754 4.665905 46 H 6.391699 7.365631 7.231945 6.067409 4.845306 47 H 6.770570 7.910632 8.043888 7.063546 5.760955 48 H 7.795469 8.883883 8.868138 7.746142 6.474183 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219425 5.217213 5.837735 6.421956 6.417098 33 H 3.299335 4.156608 4.572517 4.310179 3.475492 34 H 3.183456 3.589348 4.971572 5.853318 5.616075 35 H 2.703268 3.936447 4.873792 4.939441 4.025441 36 H 7.237585 8.269568 9.538231 9.933411 9.099131 37 H 8.289533 9.135588 10.493423 11.097915 10.419984 38 H 10.022333 10.652056 12.034744 12.820216 12.310189 39 H 8.176278 8.266899 9.568581 10.673179 10.610413 40 H 5.921083 6.188379 7.535795 8.523224 8.337629 41 H 2.139500 1.078136 2.143345 3.396534 3.861144 42 H 3.894344 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875971 4.168966 5.145550 5.204546 4.236063 45 H 3.446106 4.434944 5.672227 6.126194 5.453388 46 H 3.356475 3.618667 4.725453 5.487667 5.321950 47 H 3.999975 4.622960 5.535492 5.919129 5.450318 48 H 2.664986 3.048437 3.806707 4.220464 3.951929 31 32 33 34 35 31 C 0.000000 32 H 5.842045 0.000000 33 H 2.878337 4.148060 0.000000 34 H 4.418745 5.252794 5.157666 0.000000 35 H 2.790455 7.032590 4.431236 3.528522 0.000000 36 H 7.750785 9.266389 8.091083 5.310271 5.194020 37 H 9.043822 9.166928 9.002381 5.702591 6.803450 38 H 10.955920 10.101562 10.795811 7.067921 8.924634 39 H 9.443320 8.329629 9.800483 5.026507 8.055894 40 H 7.130424 7.186577 7.784715 2.795150 5.600130 41 H 3.357011 5.088617 4.841876 3.145989 4.416490 42 H 3.376703 7.120458 5.082374 6.901668 5.937985 43 H 2.127786 7.110623 3.742435 6.533513 4.513873 44 H 2.948568 5.147011 2.581329 3.520634 2.464790 45 H 4.132128 4.646098 3.732573 2.361643 3.245265 46 H 4.347499 7.416408 6.336801 2.607523 3.053048 47 H 4.501468 8.586352 6.694005 3.903178 2.518048 48 H 3.199102 7.636123 5.733026 3.698609 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297272 0.000000 38 H 4.700319 2.456137 0.000000 39 H 6.281176 4.940366 4.283843 0.000000 40 H 4.740909 4.280255 4.940612 2.472529 0.000000 41 H 8.198206 8.838722 10.154492 7.450087 5.522643 42 H 10.988248 12.176675 13.892018 11.657926 9.545058 43 H 9.585852 11.034368 13.026426 11.553229 9.242441 44 H 5.546376 6.652886 8.645587 8.045784 5.849771 45 H 4.817979 5.401937 7.141824 6.379160 4.346091 46 H 5.810457 6.836004 8.392485 6.285633 3.953950 47 H 5.427313 6.972932 8.846531 7.466412 5.083497 48 H 6.717017 8.086096 9.876453 7.999771 5.623585 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521893 0.000000 44 H 4.625728 6.213770 4.689117 0.000000 45 H 4.473073 7.183197 6.118074 1.769819 0.000000 46 H 3.387622 6.440847 6.183991 4.647818 4.310887 47 H 4.739937 6.824274 6.074692 4.784566 4.893268 48 H 3.332812 5.111109 4.706330 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3110234046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2712208327 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000026 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= 0.000099 -0.000008 0.000002 Rot= 1.000000 -0.000000 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000131 -0.000001620 -0.000001678 2 9 0.000000023 -0.000000596 -0.000000767 3 9 0.000002504 0.000001752 0.000001036 4 8 0.000000402 0.000000945 -0.000000295 5 7 -0.000001118 0.000001027 0.000001040 6 7 -0.000001207 0.000000332 0.000001008 7 7 -0.000002018 0.000000798 0.000001739 8 7 0.000000528 -0.000000186 -0.000000249 9 7 -0.000001021 0.000000411 0.000000899 10 6 -0.000001138 0.000001767 0.000002003 11 6 -0.000000871 0.000000506 0.000000496 12 6 -0.000001109 -0.000000494 -0.000000009 13 6 0.000000607 0.000000086 -0.000000422 14 6 0.000000726 -0.000001011 -0.000000806 15 6 0.000001790 0.000000165 -0.000000704 16 6 -0.000000461 -0.000000871 -0.000001183 17 6 -0.000001185 -0.000001315 -0.000001149 18 6 -0.000000405 -0.000001175 -0.000001569 19 6 -0.000001742 0.000000557 0.000000363 20 6 -0.000000755 -0.000000860 0.000000122 21 6 -0.000001028 -0.000000854 -0.000000617 22 6 -0.000001341 -0.000000889 -0.000000387 23 6 -0.000000798 -0.000000070 0.000000506 24 6 -0.000000206 0.000000231 0.000000665 25 6 -0.000000258 -0.000000034 -0.000000037 26 6 0.000000647 0.000000726 -0.000000008 27 6 0.000001466 0.000001100 0.000000153 28 6 0.000001629 0.000001044 0.000000750 29 6 0.000001804 0.000000818 0.000000457 30 6 0.000001043 0.000000383 -0.000000229 31 6 0.000000713 -0.000000148 -0.000000215 32 1 -0.000001390 0.000001718 0.000002393 33 1 -0.000000902 -0.000000014 0.000000723 34 1 0.000000300 -0.000000322 0.000001631 35 1 0.000000279 -0.000000708 -0.000001283 36 1 -0.000001200 -0.000001976 -0.000001696 37 1 -0.000001608 -0.000001238 -0.000000886 38 1 -0.000002000 -0.000000858 -0.000000303 39 1 0.000000195 0.000000699 0.000000718 40 1 0.000000410 0.000000341 -0.000000077 41 1 0.000001601 0.000001072 0.000000775 42 1 0.000002038 0.000000980 0.000000289 43 1 0.000000968 -0.000000118 -0.000000314 44 1 -0.000000764 -0.000000531 -0.000000238 45 1 -0.000000932 -0.000000299 0.000000474 46 1 0.000001924 -0.000000164 -0.000000658 47 1 0.000001651 -0.000000918 -0.000001436 48 1 0.000002073 -0.000000187 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002504 RMS 0.000001029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001514 RMS 0.000000176 Search for a local minimum. Step number 65 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -2.78D-10 DEPred=-3.41D-10 R= 8.15D-01 Trust test= 8.15D-01 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00173 0.00258 0.00349 0.00607 0.00660 Eigenvalues --- 0.00705 0.00834 0.01072 0.01494 0.01632 Eigenvalues --- 0.01762 0.01819 0.01885 0.02013 0.02119 Eigenvalues --- 0.02131 0.02153 0.02167 0.02183 0.02185 Eigenvalues --- 0.02199 0.02233 0.02241 0.02258 0.02273 Eigenvalues --- 0.02304 0.02345 0.02378 0.02421 0.02494 Eigenvalues --- 0.02547 0.03428 0.03857 0.04643 0.04709 Eigenvalues --- 0.04852 0.04920 0.05280 0.05580 0.05586 Eigenvalues --- 0.05689 0.05760 0.05891 0.06941 0.07201 Eigenvalues --- 0.08140 0.08626 0.08909 0.09389 0.12400 Eigenvalues --- 0.14046 0.14385 0.15190 0.15201 0.15452 Eigenvalues --- 0.15877 0.15963 0.15971 0.15992 0.16030 Eigenvalues --- 0.16048 0.16084 0.16115 0.16570 0.17432 Eigenvalues --- 0.18796 0.19398 0.20175 0.21090 0.22057 Eigenvalues --- 0.22400 0.22477 0.22802 0.23184 0.23464 Eigenvalues --- 0.23678 0.23869 0.24380 0.24943 0.25046 Eigenvalues --- 0.25162 0.25466 0.25978 0.26460 0.27304 Eigenvalues --- 0.28163 0.28838 0.29650 0.30556 0.32330 Eigenvalues --- 0.32853 0.35029 0.35703 0.37045 0.37786 Eigenvalues --- 0.38786 0.39647 0.40016 0.41830 0.43034 Eigenvalues --- 0.43326 0.43674 0.45340 0.45959 0.46064 Eigenvalues --- 0.46579 0.46986 0.47437 0.47587 0.48157 Eigenvalues --- 0.48290 0.48693 0.48971 0.49982 0.50403 Eigenvalues --- 0.50727 0.50969 0.51578 0.51796 0.53361 Eigenvalues --- 0.53910 0.54766 0.55820 0.58193 0.59743 Eigenvalues --- 0.61754 0.61955 0.63254 0.63371 0.64684 Eigenvalues --- 0.65769 0.66024 0.67630 0.68171 0.71069 Eigenvalues --- 0.78603 0.81819 1.38393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.89429705D-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= 1.73083062D-03 Quartic linear search produced a step of -0.11245. Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 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D119 -3.13916 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 -0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00000 0.00000 0.00082 D123 -0.01925 0.00000 -0.00000 0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.317449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904996 8.064262 6.675682 2 9 0 -1.752087 11.004198 3.035851 3 9 0 2.296317 9.258788 -0.100030 4 8 0 1.182299 8.323107 4.443769 5 7 0 1.088871 11.261552 5.002155 6 7 0 2.345382 11.047032 5.440341 7 7 0 2.230177 12.965973 4.247752 8 7 0 -0.469176 7.321270 6.504813 9 7 0 3.560771 4.031855 12.060178 10 6 0 2.985820 12.095766 4.963093 11 6 0 1.043366 12.403346 4.290504 12 6 0 0.041207 10.303147 5.229383 13 6 0 0.060702 9.131445 4.219259 14 6 0 -1.251240 8.299386 4.378405 15 6 0 -1.236365 7.070977 3.468125 16 6 0 -1.416647 7.872529 5.805725 17 6 0 -2.172764 7.350932 8.051046 18 6 0 -0.872586 7.022499 7.785899 19 6 0 2.813047 4.542567 11.337327 20 6 0 0.073906 6.393683 8.712181 21 6 0 -0.174365 6.353306 10.086974 22 6 0 0.717536 5.746419 10.949451 23 6 0 1.888252 5.170107 10.448214 24 6 0 2.150201 5.213597 9.076946 25 6 0 1.249509 5.820114 8.221400 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207094 9.217000 1.972982 28 6 0 1.289289 9.684018 0.674069 29 6 0 0.369478 10.570371 0.144970 30 6 0 -0.666695 11.007041 0.957909 31 6 0 -0.744667 10.537902 2.253327 32 1 0 4.037238 12.242227 5.144318 33 1 0 0.133757 12.770100 3.844091 34 1 0 1.064419 7.914943 5.314801 35 1 0 -2.087819 8.945207 4.109638 36 1 0 -2.732575 7.191863 8.956074 37 1 0 -1.064067 6.817148 10.490092 38 1 0 0.522147 5.721118 12.011688 39 1 0 3.056761 4.769703 8.691770 40 1 0 1.444456 5.849717 7.159631 41 1 0 1.945718 8.532844 2.358654 42 1 0 0.472462 10.911532 -0.874152 43 1 0 -1.409208 11.707130 0.604459 44 1 0 -0.910994 10.826167 5.183062 45 1 0 0.174137 9.901059 6.231359 46 1 0 -0.369853 6.454998 3.699078 47 1 0 -2.138620 6.477996 3.608787 48 1 0 -1.178039 7.372882 2.423919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664163 4.216764 4.771022 0.000000 5 N 5.382781 3.464625 5.612601 2.992488 0.000000 6 N 6.163558 4.751069 5.822021 3.125009 1.347904 7 N 7.502774 4.601705 5.714089 4.763683 2.185579 8 N 2.552343 5.219532 7.417943 2.824703 4.495699 9 N 9.330555 12.580879 13.296253 9.059894 10.401659 10 C 7.340824 5.230061 5.844577 4.213708 2.072644 11 C 6.332952 3.368430 5.543908 4.085479 1.346184 12 C 3.972971 2.918725 5.880379 2.416575 1.437975 13 C 3.996030 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749582 3.990371 5.477052 2.893034 5.031987 16 C 1.734580 4.194291 7.112368 2.968580 4.290551 17 C 1.713660 6.218963 9.489607 5.021356 5.935229 18 C 2.539399 6.260225 8.788107 4.133276 5.437473 19 C 8.174918 11.467677 12.382362 8.029506 9.394250 20 C 3.976433 7.537362 9.529062 4.813581 6.204079 21 C 4.692615 8.592924 10.877552 6.129145 7.179277 22 C 6.063023 9.816738 11.701296 7.012791 8.119416 23 C 6.751545 10.110975 11.320304 6.818588 8.210010 24 C 6.280715 9.233296 10.030046 5.663234 7.369404 25 C 4.968436 7.923019 9.064574 4.532107 6.324444 26 C 5.196106 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342122 2.627631 3.656510 28 C 7.499000 4.070732 1.339461 4.009260 4.610978 29 C 7.723532 3.611985 2.343712 4.918388 4.958579 30 C 6.809028 2.344339 3.599315 4.772159 4.416188 31 C 5.508461 1.358186 4.052408 3.662861 3.382542 32 H 8.245913 6.284475 6.279721 4.899076 3.110434 33 H 6.276690 2.707041 5.706319 4.608123 2.128161 34 H 4.198875 4.761283 5.713483 0.969119 3.361270 35 H 2.833447 2.346312 6.086073 3.345492 4.031551 36 H 2.447652 7.109452 10.562905 6.080037 6.841001 37 H 4.415206 8.577323 11.375609 6.623602 7.382772 38 H 6.760813 10.660616 12.741919 8.029916 8.952716 39 H 7.103610 9.694502 9.900803 5.846863 7.722043 40 H 4.904707 7.334312 8.065365 3.682702 5.836874 41 H 6.510432 4.498882 2.587479 2.230359 3.894629 42 H 8.747237 4.499481 2.580169 5.956852 5.918907 43 H 7.236547 2.554084 4.496844 5.736533 5.077270 44 H 3.719150 2.312931 6.376095 3.345704 2.054689 45 H 3.612798 3.890826 6.708402 2.588784 2.049054 46 H 4.228103 4.800590 5.422446 2.540388 5.189301 47 H 3.536865 4.578665 6.415357 3.889747 5.936378 48 H 4.640892 3.726990 4.690215 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789168 6.651579 0.000000 9 N 9.721735 11.942485 7.610704 0.000000 10 C 1.318245 1.356455 6.091774 10.757595 0.000000 11 C 2.203851 1.314115 5.746167 11.695599 2.078488 12 C 2.430450 3.584108 3.283109 9.918478 3.457620 13 C 3.221843 4.405796 2.963319 9.986807 4.230461 14 C 4.648974 5.823605 2.467781 10.018828 5.719007 15 C 5.703293 6.883002 3.142085 10.299133 6.731291 16 C 4.935974 6.455214 1.300119 8.868125 6.158529 17 C 6.394574 8.085766 2.300854 7.743568 7.658974 18 C 5.661610 7.580930 1.375931 6.846026 6.970908 19 C 8.792111 11.025224 6.468954 1.158634 9.884914 20 C 6.125210 8.232596 2.455164 5.380107 7.419478 21 C 7.069044 9.143615 3.722331 4.820157 8.319662 22 C 7.816436 9.966083 4.862433 3.501061 9.016419 23 C 7.734727 9.966853 5.073005 2.586768 8.902581 24 C 6.876915 9.133830 4.233119 3.505124 8.061408 25 C 6.021287 8.234980 2.855524 4.824523 7.281150 26 C 3.702397 4.172075 4.422302 11.350021 4.319114 27 C 4.082560 4.502897 5.190488 11.583482 4.515742 28 C 5.068578 4.942440 6.532408 12.913174 5.204851 29 C 5.672067 5.102345 7.190799 13.960972 5.690903 30 C 5.400592 4.801286 6.662737 13.776251 5.528805 31 C 4.468184 4.327003 5.338328 12.531552 4.866858 32 H 2.092486 2.143154 6.809885 10.745527 1.076928 33 H 3.226183 2.143895 6.093662 12.474191 3.137061 34 H 3.386237 5.292494 2.029899 8.173754 4.614624 35 H 5.083474 5.901756 3.315726 10.920563 6.032928 36 H 7.280684 8.951958 3.338923 7.695929 8.525972 37 H 7.417294 9.360925 4.060848 5.622469 8.649458 38 H 8.652869 10.755649 5.819698 3.476952 9.817765 39 H 7.105118 9.360095 4.870884 3.484914 8.220660 40 H 5.547946 7.729004 2.501248 5.639041 6.798067 41 H 3.997207 4.827239 4.948763 10.816047 4.534239 42 H 6.587792 5.791735 8.259890 14.972124 6.464736 43 H 6.157793 5.301263 7.411720 14.657559 6.202015 44 H 3.273982 3.914145 3.771807 10.651483 4.104318 45 H 2.579393 4.189952 2.672815 8.938231 3.785604 46 H 5.611708 7.032353 2.938102 9.551410 6.684051 47 H 6.658599 7.847835 3.447480 10.482971 7.723559 48 H 5.917151 6.798895 4.142324 11.246168 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892303 2.506852 1.498936 2.477774 17 C 7.071920 4.645323 4.779245 3.903468 4.685977 18 C 6.696430 4.258338 4.247305 3.658529 4.333343 19 C 10.704267 8.841626 8.905060 8.891496 9.204071 20 C 7.523771 5.235921 5.261356 4.916232 5.447537 21 C 8.466694 6.264496 6.496414 6.126552 6.741813 22 C 9.421381 7.344411 7.562098 7.319315 7.844897 23 C 9.536821 7.549561 7.604736 7.516074 7.880239 24 C 8.707905 6.719756 6.581236 6.570250 6.810107 25 C 7.670292 5.523563 5.328725 5.212403 5.507980 26 C 3.259593 2.525762 1.516947 2.515473 3.006573 27 C 3.943414 3.625349 2.523350 3.559703 3.579296 28 C 4.531426 4.763603 3.792511 4.700383 4.584066 29 C 4.582507 5.102001 4.331937 5.070115 5.086045 30 C 3.997519 4.386580 3.831889 4.401464 4.703011 31 C 3.290445 3.087008 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132790 6.640830 7.573793 33 H 1.077581 2.830805 3.658674 4.710732 5.873550 34 H 4.603845 2.599573 1.920297 2.527234 3.068566 35 H 4.668592 2.762351 2.159362 1.090497 2.156212 36 H 7.948889 5.591260 5.831106 4.937207 5.689538 37 H 8.607077 6.406941 6.778232 6.291644 7.028665 38 H 10.224506 8.199144 8.518522 8.249811 8.826491 39 H 9.038661 7.190319 6.928529 7.044335 7.142356 40 H 7.165390 5.052525 4.618474 4.582889 4.722868 41 H 4.418943 3.873269 2.715411 3.788725 3.673368 42 H 5.406025 6.148923 5.411201 6.114230 6.043619 43 H 4.481825 5.046265 4.675635 5.087272 5.452007 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142460 4.161617 2.760314 2.154088 1.087939 47 H 6.760143 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709606 3.022227 2.496052 3.710362 1.397613 22 C 5.960956 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712920 1.397101 26 C 3.835454 6.193556 5.732098 10.294080 6.750920 27 C 4.835447 7.200591 6.552168 10.588690 7.394055 28 C 6.077622 8.476372 7.895285 11.935721 8.770104 29 C 6.520180 8.906953 8.515510 12.945049 9.535680 30 C 5.821419 8.120835 7.908250 12.713392 9.053193 31 C 4.491693 6.768292 6.556202 11.450783 7.717604 32 H 7.019728 8.422467 7.637400 9.956745 7.914741 33 H 5.498906 7.237809 7.041697 11.446374 8.022504 34 H 2.529525 4.276037 3.264165 7.120494 3.851953 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591135 2.927953 37 H 4.814710 2.731864 2.718730 4.574225 2.152968 38 H 6.848464 5.060190 4.636395 2.663075 3.397059 39 H 6.161831 5.866958 4.619032 2.666451 3.396344 40 H 3.756426 4.016534 2.671388 4.586374 2.141196 41 H 4.860433 7.124754 6.299124 9.863627 6.960388 42 H 7.577931 9.966657 9.588025 13.970049 10.605074 43 H 6.461996 8.660896 8.591089 13.577660 9.806503 44 H 3.060616 4.679172 4.609135 9.551287 5.750793 45 H 2.612794 3.914377 3.434870 7.858001 4.297233 46 H 2.746477 4.795082 4.156550 8.493003 5.033080 47 H 2.700464 4.527344 4.398590 9.380576 5.563004 48 H 3.426835 5.714413 5.382091 10.168004 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006724 9.053891 9.029218 7.937262 6.724687 27 C 8.714702 9.636472 9.416521 8.208715 7.112198 28 C 10.091516 11.018851 10.782767 9.556892 8.479006 29 C 10.813086 11.837587 11.731426 10.566276 9.411063 30 C 10.258629 11.376342 11.430811 10.364250 9.128765 31 C 8.899557 10.035882 10.144045 9.126351 7.864615 32 H 8.766233 9.322849 9.097490 8.272129 7.647445 33 H 8.957888 10.007949 10.220204 9.410078 8.289031 34 H 5.171743 6.047488 5.879179 4.757093 3.587602 35 H 6.790273 8.055142 8.380815 7.520630 6.149028 36 H 2.920026 4.238647 5.259850 5.269692 4.275328 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304942 9.114515 8.760837 7.496310 6.497338 42 H 11.888738 12.904885 12.773581 11.589030 10.452531 43 H 10.959304 12.127323 12.268065 11.252484 9.987168 44 H 6.678133 7.855393 8.218796 7.485599 6.241782 45 H 5.251073 6.310048 6.565208 5.828765 4.665919 46 H 6.391695 7.365624 7.231930 6.067389 4.845287 47 H 6.770579 7.910637 8.043881 7.063530 5.760939 48 H 7.795467 8.883878 8.868127 7.746126 6.474169 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219405 5.217192 5.837703 6.421919 6.417062 33 H 3.299351 4.156636 4.572548 4.310205 3.475507 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237581 8.269568 9.538231 9.933409 9.099126 37 H 8.289512 9.135570 10.493405 11.097895 10.419963 38 H 10.022317 10.652040 12.034728 12.820201 12.310173 39 H 8.176290 8.266911 9.568593 10.673191 10.610425 40 H 5.921101 6.188397 7.535811 8.523239 8.337644 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168972 5.145558 5.204556 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356481 3.618677 4.725463 5.487676 5.321956 47 H 3.999977 4.622965 5.535496 5.919132 5.450319 48 H 2.664987 3.048438 3.806709 4.220468 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842017 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252818 5.157680 0.000000 35 H 2.790452 7.032583 4.431221 3.528522 0.000000 36 H 7.750779 9.266393 8.091042 5.310262 5.194023 37 H 9.043801 9.166903 9.002319 5.702565 6.803448 38 H 10.955904 10.101559 10.795769 7.067901 8.924633 39 H 9.443332 8.329727 9.800525 5.026517 8.055896 40 H 7.130439 7.186668 7.784757 2.795171 5.600132 41 H 3.357011 5.088605 4.841907 3.145996 4.416492 42 H 3.376704 7.120418 5.082403 6.901674 5.937982 43 H 2.127786 7.110585 3.742441 6.533516 4.513868 44 H 2.948577 5.147012 2.581322 3.520630 2.464785 45 H 4.132132 4.646103 3.732569 2.361639 3.245274 46 H 4.347504 7.416413 6.336810 2.607516 3.053049 47 H 4.501468 8.586352 6.694000 3.903173 2.518047 48 H 3.199104 7.636112 5.733033 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297290 0.000000 38 H 4.700328 2.456137 0.000000 39 H 6.281173 4.940366 4.283844 0.000000 40 H 4.740902 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838705 10.154478 7.450100 5.522663 42 H 10.988246 12.176656 13.892003 11.657938 9.545072 43 H 9.585844 11.034346 13.026409 11.553240 9.242454 44 H 5.546345 6.652837 8.645551 8.045798 5.849788 45 H 4.817966 5.401895 7.141794 6.379181 4.346122 46 H 5.810460 6.836005 8.392481 6.285608 3.953923 47 H 5.427326 6.972951 8.846541 7.466389 5.083469 48 H 6.717024 8.086098 9.876451 7.999752 5.623565 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689127 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387631 6.440855 6.183997 4.647812 4.310883 47 H 4.739942 6.824276 6.074691 4.784558 4.893270 48 H 3.332811 5.111112 4.706334 4.428246 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116456242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718430354 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000011 0.000007 -0.000009 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000416 -0.000001663 -0.000001646 2 9 0.000000027 -0.000000591 -0.000000637 3 9 0.000002417 0.000001709 0.000001070 4 8 0.000000632 0.000000510 0.000000451 5 7 -0.000001036 0.000000191 0.000000901 6 7 -0.000001198 0.000001073 0.000001263 7 7 -0.000001109 0.000001050 0.000001672 8 7 0.000000093 -0.000000592 -0.000000640 9 7 -0.000001279 0.000000515 0.000000903 10 6 -0.000001356 0.000001310 0.000001848 11 6 -0.000001235 0.000000394 0.000000947 12 6 -0.000000637 -0.000000001 0.000000109 13 6 0.000000350 0.000000029 -0.000000013 14 6 0.000000668 -0.000000534 -0.000000861 15 6 0.000001618 -0.000000422 -0.000000963 16 6 0.000000054 -0.000000827 -0.000000982 17 6 -0.000000836 -0.000001557 -0.000001416 18 6 -0.000000464 -0.000000811 -0.000000742 19 6 -0.000001066 0.000000207 0.000000594 20 6 -0.000000618 -0.000000614 -0.000000444 21 6 -0.000001321 -0.000000913 -0.000000543 22 6 -0.000001414 -0.000000683 -0.000000239 23 6 -0.000000931 -0.000000046 0.000000247 24 6 -0.000000275 0.000000285 0.000000445 25 6 -0.000000094 -0.000000048 0.000000056 26 6 0.000000761 0.000000349 0.000000122 27 6 0.000001436 0.000000874 0.000000528 28 6 0.000001856 0.000001153 0.000000618 29 6 0.000001667 0.000000818 0.000000304 30 6 0.000001107 0.000000210 -0.000000087 31 6 0.000000716 0.000000023 -0.000000300 32 1 -0.000001585 0.000001718 0.000002366 33 1 -0.000001227 0.000000201 0.000000485 34 1 0.000000362 0.000000398 0.000000197 35 1 0.000000452 -0.000000884 -0.000001130 36 1 -0.000001101 -0.000001923 -0.000001716 37 1 -0.000001731 -0.000001383 -0.000000953 38 1 -0.000001974 -0.000000899 -0.000000329 39 1 0.000000076 0.000000773 0.000000790 40 1 0.000000364 0.000000266 0.000000135 41 1 0.000001508 0.000001207 0.000000793 42 1 0.000002056 0.000001005 0.000000446 43 1 0.000000950 -0.000000052 -0.000000387 44 1 -0.000000948 -0.000000508 -0.000000263 45 1 -0.000000999 -0.000000213 0.000000104 46 1 0.000001806 -0.000000058 -0.000000663 47 1 0.000001851 -0.000000823 -0.000001528 48 1 0.000002024 -0.000000224 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000035 Search for a local minimum. Step number 66 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 48 50 54 55 56 57 58 59 60 61 62 64 65 66 DE= -2.82D-11 DEPred=-3.32D-11 R= 8.50D-01 Trust test= 8.50D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 -1 1 0 1 0 Eigenvalues --- 0.00037 0.00178 0.00269 0.00489 0.00556 Eigenvalues --- 0.00739 0.00790 0.00993 0.01334 0.01645 Eigenvalues --- 0.01723 0.01777 0.01824 0.01932 0.02066 Eigenvalues --- 0.02127 0.02150 0.02166 0.02171 0.02185 Eigenvalues --- 0.02199 0.02219 0.02225 0.02241 0.02273 Eigenvalues --- 0.02304 0.02342 0.02387 0.02425 0.02491 Eigenvalues --- 0.02532 0.03030 0.04027 0.04430 0.04534 Eigenvalues --- 0.04647 0.04895 0.05164 0.05373 0.05606 Eigenvalues --- 0.05650 0.05720 0.06010 0.06522 0.07296 Eigenvalues --- 0.07756 0.08505 0.08995 0.09417 0.12148 Eigenvalues --- 0.13730 0.14012 0.15054 0.15261 0.15489 Eigenvalues --- 0.15879 0.15900 0.15949 0.15981 0.16000 Eigenvalues --- 0.16038 0.16086 0.16099 0.16209 0.17499 Eigenvalues --- 0.18960 0.19401 0.20424 0.20628 0.22038 Eigenvalues --- 0.22370 0.22497 0.22747 0.22919 0.23259 Eigenvalues --- 0.23599 0.23881 0.24256 0.24926 0.25017 Eigenvalues --- 0.25160 0.25209 0.25690 0.26310 0.26816 Eigenvalues --- 0.28469 0.28987 0.29650 0.30170 0.31603 Eigenvalues --- 0.33172 0.34382 0.35313 0.36482 0.37849 Eigenvalues --- 0.38367 0.39497 0.40137 0.41408 0.42817 Eigenvalues --- 0.42918 0.43740 0.44191 0.45764 0.45959 Eigenvalues --- 0.46715 0.46919 0.47161 0.47474 0.47728 Eigenvalues --- 0.48082 0.48770 0.49254 0.50133 0.50246 Eigenvalues --- 0.50484 0.50772 0.51562 0.52020 0.52981 Eigenvalues --- 0.53965 0.55470 0.56293 0.58232 0.59741 Eigenvalues --- 0.61590 0.61817 0.63056 0.63524 0.64172 Eigenvalues --- 0.65125 0.65661 0.66883 0.68582 0.71876 Eigenvalues --- 0.78389 0.80735 1.38227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.28028613D-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= 3.72775792D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 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2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13926 D117 -0.00627 -0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.062047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905010 8.064238 6.675667 2 9 0 -1.752074 11.004214 3.035874 3 9 0 2.296295 9.258790 -0.100046 4 8 0 1.182293 8.323087 4.443754 5 7 0 1.088887 11.261532 5.002166 6 7 0 2.345402 11.046996 5.440331 7 7 0 2.230198 12.965948 4.247761 8 7 0 -0.469182 7.321270 6.504808 9 7 0 3.560793 4.031929 12.060196 10 6 0 2.985843 12.095728 4.963083 11 6 0 1.043382 12.403331 4.290522 12 6 0 0.041222 10.303128 5.229391 13 6 0 0.060703 9.131436 4.219256 14 6 0 -1.251245 8.299385 4.378399 15 6 0 -1.236376 7.070978 3.468116 16 6 0 -1.416655 7.872524 5.805719 17 6 0 -2.172780 7.350905 8.051031 18 6 0 -0.872597 7.022489 7.785891 19 6 0 2.813061 4.542622 11.337338 20 6 0 0.073898 6.393683 8.712178 21 6 0 -0.174386 6.353288 10.086967 22 6 0 0.717521 5.746416 10.949449 23 6 0 1.888258 5.170141 10.448220 24 6 0 2.150220 5.213647 9.076955 25 6 0 1.249520 5.820146 8.221404 26 6 0 0.169079 9.642184 2.794995 27 6 0 1.207084 9.216996 1.972973 28 6 0 1.289275 9.684024 0.674063 29 6 0 0.369470 10.570390 0.144977 30 6 0 -0.666694 11.007064 0.957924 31 6 0 -0.744663 10.537916 2.253340 32 1 0 4.037264 12.242178 5.144296 33 1 0 0.133770 12.770099 3.844128 34 1 0 1.064414 7.914918 5.314784 35 1 0 -2.087821 8.945211 4.109634 36 1 0 -2.732597 7.191825 8.956055 37 1 0 -1.064105 6.817103 10.490080 38 1 0 0.522121 5.721102 12.011683 39 1 0 3.056796 4.769780 8.691785 40 1 0 1.444478 5.849762 7.159637 41 1 0 1.945702 8.532829 2.358635 42 1 0 0.472450 10.911556 -0.874145 43 1 0 -1.409203 11.707163 0.604485 44 1 0 -0.910979 10.826152 5.183086 45 1 0 0.174160 9.901028 6.231362 46 1 0 -0.369879 6.454983 3.699080 47 1 0 -2.138644 6.478013 3.608763 48 1 0 -1.178028 7.372885 2.423911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664170 4.216762 4.771023 0.000000 5 N 5.382798 3.464618 5.612609 2.992492 0.000000 6 N 6.163581 4.751059 5.822016 3.125007 1.347904 7 N 7.502790 4.601691 5.714089 4.763684 2.185579 8 N 2.552343 5.219521 7.417947 2.824704 4.495685 9 N 9.330556 12.580847 13.296259 9.059883 10.401599 10 C 7.340845 5.230048 5.844568 4.213706 2.072644 11 C 6.332965 3.368419 5.543916 4.085483 1.346184 12 C 3.972987 2.918724 5.880382 2.416575 1.437975 13 C 3.996038 2.862490 4.865230 1.400640 2.491469 14 C 2.840365 3.060932 5.793269 2.434531 3.826176 15 C 3.749572 3.990379 5.477049 2.893027 5.031988 16 C 1.734580 4.194286 7.112368 2.968583 4.290549 17 C 1.713660 6.218960 9.489610 5.021364 5.935238 18 C 2.539398 6.260214 8.788112 4.133280 5.437465 19 C 8.174919 11.467648 12.382368 8.029497 9.394197 20 C 3.976434 7.537347 9.529070 4.813582 6.204059 21 C 4.692614 8.592912 10.877565 6.129154 7.179270 22 C 6.063022 9.816721 11.701308 7.012795 8.119395 23 C 6.751546 10.110950 11.320311 6.818582 8.209966 24 C 6.280718 9.233268 10.030048 5.663219 7.369345 25 C 4.968438 7.922995 9.064576 4.532093 6.324395 26 C 5.196110 2.367273 3.612935 2.342013 2.887895 27 C 6.352441 3.616700 2.342122 2.627632 3.656516 28 C 7.498999 4.070732 1.339461 4.009260 4.610983 29 C 7.723531 3.611986 2.343712 4.918388 4.958581 30 C 6.809028 2.344340 3.599315 4.772159 4.416187 31 C 5.508463 1.358187 4.052408 3.662860 3.382539 32 H 8.245936 6.284460 6.279705 4.899071 3.110434 33 H 6.276697 2.707034 5.706339 4.608131 2.128163 34 H 4.198884 4.761280 5.713484 0.969118 3.361273 35 H 2.833450 2.346312 6.086067 3.345493 4.031555 36 H 2.447652 7.109450 10.562909 6.080047 6.841015 37 H 4.415204 8.577319 11.375627 6.623620 7.382785 38 H 6.760812 10.660600 12.741935 8.029925 8.952704 39 H 7.103613 9.694469 9.900801 5.846838 7.721968 40 H 4.904710 7.334286 8.065361 3.682674 5.836812 41 H 6.510435 4.498883 2.587478 2.230361 3.894638 42 H 8.747235 4.499482 2.580169 5.956853 5.918911 43 H 7.236545 2.554084 4.496844 5.736533 5.077267 44 H 3.719157 2.312935 6.376104 3.345703 2.054690 45 H 3.612824 3.890828 6.708401 2.588778 2.049053 46 H 4.228080 4.800605 5.422469 2.540391 5.189310 47 H 3.536854 4.578661 6.415346 3.889747 5.936379 48 H 4.640891 3.727007 4.690194 3.248656 5.187281 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789158 6.651565 0.000000 9 N 9.721674 11.942417 7.610702 0.000000 10 C 1.318245 1.356455 6.091762 10.757529 0.000000 11 C 2.203851 1.314115 5.746152 11.695536 2.078488 12 C 2.430449 3.584108 3.283090 9.918428 3.457619 13 C 3.221839 4.405792 2.963314 9.986788 4.230455 14 C 4.648972 5.823601 2.467782 10.018827 5.719003 15 C 5.703287 6.882998 3.142090 10.299149 6.731283 16 C 4.935975 6.455210 1.300120 8.868125 6.158528 17 C 6.394592 8.085777 2.300854 7.743569 7.658992 18 C 5.661609 7.580924 1.375931 6.846026 6.970908 19 C 8.792057 11.025165 6.468953 1.158634 9.884856 20 C 6.125197 8.232577 2.455165 5.380106 7.419464 21 C 7.069049 9.143612 3.722332 4.820156 8.319666 22 C 7.816426 9.966065 4.862433 3.501060 9.016408 23 C 7.734685 9.966806 5.073005 2.586767 8.902537 24 C 6.876852 9.133767 4.233118 3.505124 8.061343 25 C 6.021236 8.234929 2.855523 4.824523 7.281099 26 C 3.702388 4.172067 4.422300 11.350005 4.319102 27 C 4.082553 4.502895 5.190489 11.583477 4.515733 28 C 5.068571 4.942436 6.532409 12.913171 5.204839 29 C 5.672058 5.102337 7.190798 13.960962 5.690889 30 C 5.400582 4.801274 6.662733 13.776233 5.528790 31 C 4.468174 4.326991 5.338323 12.531530 4.866843 32 H 2.092486 2.143153 6.809875 10.745459 1.076928 33 H 3.226185 2.143895 6.093645 12.474128 3.137062 34 H 3.386238 5.292495 2.029900 8.173744 4.614624 35 H 5.083475 5.901754 3.315726 10.920559 6.032926 36 H 7.280709 8.951975 3.338923 7.695933 8.525997 37 H 7.417324 9.360944 4.060850 5.622467 8.649488 38 H 8.652870 10.755641 5.819698 3.476951 9.817766 39 H 7.105031 9.360010 4.870882 3.484914 8.220569 40 H 5.547874 7.728938 2.501246 5.639041 6.797995 41 H 3.997204 4.827243 4.948767 10.816048 4.534235 42 H 6.587784 5.791728 8.259889 14.972117 6.464722 43 H 6.157783 5.301249 7.411714 14.657536 6.201999 44 H 3.273983 3.914148 3.771781 10.651424 4.104320 45 H 2.579392 4.189953 2.672791 8.938171 3.785604 46 H 5.611709 7.032362 2.938098 9.551420 6.684053 47 H 6.658598 7.847829 3.447502 10.483016 7.723554 48 H 5.917131 6.798882 4.142324 11.246172 6.788996 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702703 2.531728 1.561680 0.000000 15 C 5.857272 3.896298 2.547963 1.528993 0.000000 16 C 5.373622 2.892299 2.506852 1.498937 2.477774 17 C 7.071926 4.645328 4.779250 3.903468 4.685970 18 C 6.696420 4.258327 4.247304 3.658530 4.333344 19 C 10.704210 8.841580 8.905043 8.891495 9.204085 20 C 7.523750 5.235899 5.261351 4.916232 5.447543 21 C 8.466685 6.264485 6.496415 6.126554 6.741816 22 C 9.421358 7.344390 7.562094 7.319315 7.844904 23 C 9.536776 7.549522 7.604723 7.516074 7.880252 24 C 8.707847 6.719706 6.581216 6.570249 6.810124 25 C 7.670244 5.523518 5.328707 5.212402 5.507995 26 C 3.259591 2.525763 1.516947 2.515472 3.006576 27 C 3.943420 3.625352 2.523351 3.559701 3.579294 28 C 4.531431 4.763606 3.792511 4.700381 4.584066 29 C 4.582508 5.102004 4.331937 5.070113 5.086048 30 C 3.997515 4.386582 3.831889 4.401463 4.703018 31 C 3.290439 3.087009 2.547867 3.127863 3.706363 32 H 3.117407 4.442467 5.132783 6.640825 7.573782 33 H 1.077581 2.830806 3.658678 4.710732 5.873556 34 H 4.603847 2.599570 1.920295 2.527234 3.068559 35 H 4.668592 2.762357 2.159364 1.090498 2.156213 36 H 7.948900 5.591270 5.831113 4.937208 5.689530 37 H 8.607088 6.406947 6.778242 6.291647 7.028663 38 H 10.224491 8.199129 8.518521 8.249812 8.826495 39 H 9.038586 7.190257 6.928501 7.044333 7.142377 40 H 7.165330 5.052469 4.618448 4.582888 4.722888 41 H 4.418953 3.873273 2.715413 3.788723 3.673361 42 H 5.406028 6.148926 5.411201 6.114228 6.043621 43 H 4.481818 5.046266 4.675635 5.087271 5.452014 44 H 2.665275 1.087374 2.178346 2.673547 4.141055 45 H 3.283889 1.087797 2.157247 2.833816 4.199324 46 H 6.142471 4.161619 2.760323 2.154089 1.087939 47 H 6.760139 4.691456 3.500070 2.167306 1.088796 48 H 5.807261 4.235990 2.801824 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598855 5.687406 0.000000 20 C 3.585557 2.530011 1.466034 4.221482 0.000000 21 C 4.709607 3.022227 2.496052 3.710361 1.397613 22 C 5.960956 4.396482 3.763633 2.447625 2.416317 23 C 6.306991 5.195602 4.259285 1.428136 2.793349 24 C 5.522066 4.930388 3.751823 2.449278 2.415919 25 C 4.142014 3.752918 2.477636 3.712920 1.397101 26 C 3.835454 6.193559 5.732097 10.294066 6.750916 27 C 4.835447 7.200595 6.552172 10.588686 7.394058 28 C 6.077621 8.476375 7.895287 11.935718 8.770107 29 C 6.520178 8.906953 8.515510 12.945041 9.535679 30 C 5.821417 8.120834 7.908247 12.713377 9.053188 31 C 4.491691 6.768292 6.556197 11.450763 7.717597 32 H 7.019729 8.422489 7.637403 9.956687 7.914731 33 H 5.498900 7.237808 7.041683 11.446317 8.022480 34 H 2.529529 4.276048 3.264171 7.120485 3.851956 35 H 2.116087 4.252486 4.323020 9.779629 5.689177 36 H 3.481332 1.075997 2.203987 6.591139 2.927955 37 H 4.814711 2.731861 2.718731 4.574224 2.152968 38 H 6.848464 5.060189 4.636395 2.663074 3.397058 39 H 6.161831 5.866962 4.619033 2.666451 3.396345 40 H 3.756427 4.016538 2.671389 4.586374 2.141197 41 H 4.860436 7.124761 6.299131 9.863629 6.960396 42 H 7.577929 9.966656 9.588025 13.970043 10.605074 43 H 6.461992 8.660893 8.591083 13.577640 9.806495 44 H 3.060604 4.679165 4.609112 9.551232 5.750761 45 H 2.612794 3.914390 3.434858 7.857946 4.297205 46 H 2.746468 4.795060 4.156538 8.493010 5.033074 47 H 2.700472 4.527345 4.398606 9.380619 5.563030 48 H 3.426836 5.714411 5.382090 10.168007 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778974 2.417168 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382415 0.000000 26 C 8.006726 9.053889 9.029208 7.937247 6.724674 27 C 8.714711 9.636478 9.416520 8.208708 7.112193 28 C 10.091524 11.018857 10.782767 9.556888 8.479003 29 C 10.813089 11.837587 11.731421 10.566268 9.411057 30 C 10.258627 11.376336 11.430799 10.364235 9.128753 31 C 8.899553 10.035874 10.144030 9.126331 7.864599 32 H 8.766244 9.322844 9.097448 8.272062 7.647393 33 H 8.957872 10.007920 10.220158 9.410023 8.288986 34 H 5.171754 6.047494 5.879174 4.757076 3.587586 35 H 6.790273 8.055141 8.380813 7.520628 6.149027 36 H 2.920025 4.238648 5.259854 5.269697 4.275333 37 H 1.081307 2.128751 3.380929 3.860036 3.390232 38 H 2.142268 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304956 9.114527 8.760842 7.496308 6.497337 42 H 11.888741 12.904886 12.773578 11.589024 10.452526 43 H 10.959298 12.127313 12.268049 11.252466 9.987153 44 H 6.678108 7.855358 8.218748 7.485544 6.241732 45 H 5.251060 6.310022 6.565159 5.828701 4.665861 46 H 6.391686 7.365619 7.231935 6.067401 4.845295 47 H 6.770598 7.910663 8.043920 7.063577 5.760982 48 H 7.795467 8.883878 8.868130 7.746131 6.474173 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783112 2.378409 1.387517 0.000000 31 C 1.389479 2.373342 2.712960 2.384857 1.379956 32 H 5.219391 5.217177 5.837686 6.421899 6.417043 33 H 3.299360 4.156652 4.572566 4.310219 3.475515 34 H 3.183458 3.589354 4.971578 5.853323 5.616078 35 H 2.703266 3.936443 4.873784 4.939433 4.025433 36 H 7.237585 8.269573 9.538233 9.933409 9.099126 37 H 8.289521 9.135584 10.493418 11.097904 10.419966 38 H 10.022318 10.652049 12.034737 12.820204 12.310169 39 H 8.176268 8.266898 9.568583 10.673178 10.610405 40 H 5.921081 6.188384 7.535802 8.523229 8.337628 41 H 2.139502 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373384 2.160342 1.079989 44 H 2.875984 4.168980 5.145567 5.204566 4.236083 45 H 3.446105 4.434942 5.672226 6.126196 5.453393 46 H 3.356500 3.618698 4.725487 5.487701 5.321981 47 H 3.999973 4.622957 5.535486 5.919122 5.450311 48 H 2.664980 3.048418 3.806694 4.220466 3.951941 31 32 33 34 35 31 C 0.000000 32 H 5.842000 0.000000 33 H 2.878348 4.148060 0.000000 34 H 4.418746 5.252817 5.157685 0.000000 35 H 2.790450 7.032581 4.431222 3.528523 0.000000 36 H 7.750780 9.266423 8.091044 5.310274 5.194025 37 H 9.043804 9.166942 9.002319 5.702585 6.803450 38 H 10.955898 10.101568 10.795746 7.067911 8.924632 39 H 9.443308 8.329630 9.800457 5.026491 8.055893 40 H 7.130419 7.186593 7.784704 2.795138 5.600130 41 H 3.357012 5.088596 4.841925 3.145998 4.416488 42 H 3.376704 7.120399 5.082418 6.901674 5.937975 43 H 2.127786 7.110565 3.742443 6.533515 4.513864 44 H 2.948585 5.147013 2.581325 3.520625 2.464791 45 H 4.132133 4.646103 3.732571 2.361631 3.245285 46 H 4.347525 7.416413 6.336828 2.607509 3.053050 47 H 4.501463 8.586345 6.693998 3.903177 2.518040 48 H 3.199113 7.636085 5.733040 3.698580 2.478224 36 37 38 39 40 36 H 0.000000 37 H 2.297284 0.000000 38 H 4.700327 2.456136 0.000000 39 H 6.281179 4.940366 4.283844 0.000000 40 H 4.740908 4.280256 4.940613 2.472531 0.000000 41 H 8.198215 8.838725 10.154493 7.450091 5.522653 42 H 10.988246 12.176664 13.892006 11.657927 9.545063 43 H 9.585842 11.034345 13.026400 11.553218 9.242437 44 H 5.546342 6.652827 8.645521 8.045734 5.849733 45 H 4.817984 5.401905 7.141776 6.379104 4.346051 46 H 5.810435 6.835990 8.392473 6.285627 3.953939 47 H 5.427324 6.972958 8.846562 7.466443 5.083520 48 H 6.717021 8.086096 9.876450 7.999758 5.623570 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940529 2.521895 0.000000 44 H 4.625741 6.213792 4.689136 0.000000 45 H 4.473069 7.183200 6.118080 1.769820 0.000000 46 H 3.387647 6.440881 6.184020 4.647814 4.310876 47 H 4.739935 6.824264 6.074683 4.784555 4.893274 48 H 3.332780 5.111110 4.706348 4.428251 4.766193 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704343 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3126523288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2728497254 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000010 -0.000010 0.000014 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000652 -0.000001734 -0.000001751 2 9 0.000000284 -0.000000604 -0.000000860 3 9 0.000002377 0.000001710 0.000001100 4 8 0.000001013 0.000000580 -0.000000252 5 7 -0.000001668 0.000000212 -0.000000145 6 7 -0.000001176 0.000001067 0.000001364 7 7 -0.000001784 0.000000901 0.000001353 8 7 -0.000000321 -0.000000361 -0.000000715 9 7 -0.000001009 0.000000236 0.000001108 10 6 -0.000000851 0.000001550 0.000002023 11 6 -0.000001133 0.000000554 0.000001580 12 6 -0.000000812 0.000000124 0.000000688 13 6 -0.000000084 -0.000000135 -0.000000111 14 6 0.000000702 -0.000000082 -0.000000570 15 6 0.000001615 -0.000000679 -0.000000994 16 6 0.000000277 -0.000001209 -0.000001162 17 6 -0.000000520 -0.000001468 -0.000001383 18 6 -0.000000369 -0.000001310 -0.000000325 19 6 -0.000001126 0.000000286 0.000000684 20 6 -0.000000561 -0.000000438 -0.000000803 21 6 -0.000001563 -0.000000862 -0.000000730 22 6 -0.000001846 -0.000000431 0.000000118 23 6 -0.000000750 -0.000000142 0.000000086 24 6 -0.000000436 0.000000284 -0.000000199 25 6 -0.000000129 0.000000034 0.000000216 26 6 0.000000837 0.000000428 -0.000000298 27 6 0.000001235 0.000001001 0.000000700 28 6 0.000002042 0.000001022 0.000000571 29 6 0.000001477 0.000000865 0.000000238 30 6 0.000000862 0.000000276 0.000000319 31 6 0.000000714 0.000000013 -0.000000268 32 1 -0.000001471 0.000001730 0.000002356 33 1 -0.000000680 -0.000000139 0.000000608 34 1 0.000000285 0.000000243 0.000000946 35 1 0.000000872 -0.000001040 -0.000001089 36 1 -0.000000979 -0.000001810 -0.000001771 37 1 -0.000001610 -0.000001399 -0.000000959 38 1 -0.000001885 -0.000000879 -0.000000338 39 1 0.000000070 0.000000770 0.000000851 40 1 0.000000358 0.000000193 0.000000348 41 1 0.000001471 0.000001341 0.000000806 42 1 0.000002113 0.000001017 0.000000570 43 1 0.000001121 -0.000000212 -0.000000409 44 1 -0.000000746 -0.000000476 -0.000000383 45 1 -0.000001084 -0.000000067 -0.000000016 46 1 0.000001655 0.000000096 -0.000000743 47 1 0.000001965 -0.000000800 -0.000001558 48 1 0.000001904 -0.000000256 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000001020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000662 RMS 0.000000151 Search for a local minimum. Step number 67 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= 3.46D-11 DEPred=-4.06D-12 R=-8.51D+00 Trust test=-8.51D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 ITU= -1 1 -1 1 0 1 0 Eigenvalues --- 0.00162 0.00247 0.00260 0.00516 0.00595 Eigenvalues --- 0.00681 0.00791 0.01099 0.01502 0.01609 Eigenvalues --- 0.01695 0.01820 0.01850 0.02048 0.02082 Eigenvalues --- 0.02139 0.02151 0.02163 0.02168 0.02185 Eigenvalues --- 0.02200 0.02223 0.02230 0.02264 0.02293 Eigenvalues --- 0.02319 0.02341 0.02395 0.02434 0.02488 Eigenvalues --- 0.02531 0.03463 0.03894 0.04472 0.04735 Eigenvalues --- 0.04880 0.04883 0.05231 0.05245 0.05603 Eigenvalues --- 0.05649 0.05720 0.05840 0.06770 0.07248 Eigenvalues --- 0.08051 0.08596 0.08847 0.09352 0.12095 Eigenvalues --- 0.13752 0.14171 0.15134 0.15375 0.15420 Eigenvalues --- 0.15842 0.15903 0.15958 0.15960 0.15998 Eigenvalues --- 0.16041 0.16065 0.16081 0.16814 0.17235 Eigenvalues --- 0.18827 0.19213 0.19838 0.20269 0.22025 Eigenvalues --- 0.22338 0.22435 0.22537 0.22762 0.23329 Eigenvalues --- 0.23479 0.23895 0.24199 0.24698 0.25064 Eigenvalues --- 0.25211 0.25356 0.25631 0.26157 0.27252 Eigenvalues --- 0.28533 0.28986 0.29422 0.29858 0.31805 Eigenvalues --- 0.33059 0.35470 0.35610 0.36011 0.37477 Eigenvalues --- 0.38427 0.39642 0.39832 0.41461 0.42408 Eigenvalues --- 0.42982 0.43106 0.44342 0.45808 0.45993 Eigenvalues --- 0.46655 0.46817 0.47056 0.47118 0.47708 Eigenvalues --- 0.48205 0.48650 0.49046 0.49724 0.50103 Eigenvalues --- 0.50335 0.50655 0.51298 0.51528 0.52625 Eigenvalues --- 0.53315 0.54719 0.55979 0.58099 0.59668 Eigenvalues --- 0.61543 0.61798 0.63129 0.63581 0.64416 Eigenvalues --- 0.65034 0.65483 0.66827 0.68070 0.70769 Eigenvalues --- 0.78116 0.80059 1.38374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.40907881D-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= 1.62431809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61239 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 -0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 -0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14251 -0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D2 3.13544 0.00000 0.00000 0.00000 0.00000 3.13545 D3 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95341 -0.00000 0.00000 -0.00000 -0.00000 -0.95341 D7 -3.03070 -0.00000 0.00000 -0.00000 -0.00000 -3.03071 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07640 0.00000 0.00000 0.00001 0.00001 3.07642 D10 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D11 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D12 -3.07210 -0.00000 0.00000 -0.00001 -0.00001 -3.07211 D13 0.07873 -0.00000 0.00000 -0.00002 -0.00002 0.07871 D14 -1.41112 -0.00000 0.00000 -0.00002 -0.00002 -1.41113 D15 2.73449 -0.00000 0.00000 -0.00001 -0.00001 2.73447 D16 0.68390 -0.00000 0.00000 -0.00001 -0.00001 0.68389 D17 1.64416 -0.00000 0.00000 0.00000 0.00000 1.64416 D18 -0.49342 0.00000 0.00000 0.00000 0.00000 -0.49341 D19 -2.54400 0.00000 0.00000 0.00000 0.00000 -2.54400 D20 -0.00235 -0.00000 0.00000 0.00000 0.00000 -0.00235 D21 3.13087 0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D23 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D26 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D28 0.01033 -0.00000 0.00000 -0.00000 -0.00000 0.01033 D29 3.14081 -0.00000 0.00000 -0.00001 -0.00001 3.14081 D30 1.20656 0.00000 0.00000 -0.00001 -0.00001 1.20655 D31 -2.96044 0.00000 0.00000 -0.00001 -0.00001 -2.96045 D32 -0.85144 0.00000 0.00000 -0.00001 -0.00001 -0.85145 D33 -2.96092 -0.00000 0.00000 -0.00002 -0.00002 -2.96094 D34 -0.84473 0.00000 0.00000 -0.00001 -0.00001 -0.84475 D35 1.26427 -0.00000 0.00000 -0.00001 -0.00001 1.26425 D36 -0.87818 -0.00000 0.00000 -0.00001 -0.00001 -0.87819 D37 1.23801 0.00000 0.00000 -0.00001 -0.00001 1.23800 D38 -2.93618 -0.00000 0.00000 -0.00001 -0.00001 -2.93619 D39 -0.96035 -0.00000 0.00000 -0.00001 -0.00001 -0.96035 D40 1.16495 -0.00000 0.00000 -0.00001 -0.00001 1.16495 D41 -3.05617 -0.00000 0.00000 -0.00001 -0.00001 -3.05618 D42 -3.07238 -0.00000 0.00000 -0.00001 -0.00001 -3.07239 D43 -0.94708 -0.00000 0.00000 -0.00001 -0.00001 -0.94709 D44 1.11498 -0.00000 0.00000 -0.00001 -0.00001 1.11497 D45 1.08632 0.00000 0.00000 -0.00001 -0.00001 1.08631 D46 -3.07157 -0.00000 0.00000 -0.00001 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0.00001 0.00074 D83 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D87 -3.11500 -0.00000 0.00000 -0.00000 -0.00000 -3.11500 D88 0.01678 -0.00000 0.00000 -0.00000 -0.00000 0.01678 D89 3.14086 0.00000 0.00000 0.00000 0.00000 3.14087 D90 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D91 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D92 -3.12999 0.00000 0.00000 0.00000 0.00000 -3.12998 D93 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D94 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D95 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D96 3.13901 0.00000 0.00000 -0.00000 -0.00000 3.13901 D97 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13456 0.00000 0.00000 0.00000 0.00000 3.13456 D102 -0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.343940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905004 8.064246 6.675676 2 9 0 -1.752089 11.004202 3.035852 3 9 0 2.296310 9.258786 -0.100034 4 8 0 1.182295 8.323107 4.443766 5 7 0 1.088877 11.261546 5.002159 6 7 0 2.345383 11.047021 5.440355 7 7 0 2.230197 12.965959 4.247760 8 7 0 -0.469177 7.321274 6.504812 9 7 0 3.560779 4.031874 12.060181 10 6 0 2.985831 12.095751 4.963109 11 6 0 1.043383 12.403337 4.290503 12 6 0 0.041207 10.303147 5.229382 13 6 0 0.060699 9.131446 4.219258 14 6 0 -1.251244 8.299387 4.378404 15 6 0 -1.236371 7.070980 3.468122 16 6 0 -1.416650 7.872527 5.805724 17 6 0 -2.172770 7.350918 8.051040 18 6 0 -0.872588 7.022496 7.785897 19 6 0 2.813054 4.542583 11.337328 20 6 0 0.073905 6.393685 8.712180 21 6 0 -0.174369 6.353302 10.086971 22 6 0 0.717534 5.746419 10.949450 23 6 0 1.888257 5.170118 10.448214 24 6 0 2.150209 5.213614 9.076947 25 6 0 1.249514 5.820127 8.221400 26 6 0 0.169077 9.642184 2.794993 27 6 0 1.207088 9.216999 1.972979 28 6 0 1.289283 9.684017 0.674066 29 6 0 0.369473 10.570372 0.144969 30 6 0 -0.666699 11.007044 0.957909 31 6 0 -0.744670 10.537905 2.253327 32 1 0 4.037248 12.242207 5.144342 33 1 0 0.133780 12.770094 3.844082 34 1 0 1.064419 7.914946 5.314800 35 1 0 -2.087822 8.945210 4.109639 36 1 0 -2.732582 7.191842 8.956067 37 1 0 -1.064076 6.817135 10.490089 38 1 0 0.522142 5.721113 12.011686 39 1 0 3.056774 4.769729 8.691772 40 1 0 1.444465 5.849734 7.159632 41 1 0 1.945712 8.532843 2.358651 42 1 0 0.472457 10.911533 -0.874153 43 1 0 -1.409211 11.707134 0.604460 44 1 0 -0.910991 10.826172 5.183058 45 1 0 0.174131 9.901058 6.231359 46 1 0 -0.369858 6.455001 3.699071 47 1 0 -2.138626 6.477999 3.608786 48 1 0 -1.178048 7.372887 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818804 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664166 4.216765 4.771021 0.000000 5 N 5.382794 3.464632 5.612603 2.992483 0.000000 6 N 6.163565 4.751078 5.822036 3.125007 1.347904 7 N 7.502790 4.601719 5.714089 4.763674 2.185579 8 N 2.552343 5.219531 7.417942 2.824702 4.495692 9 N 9.330555 12.580875 13.296252 9.059892 10.401640 10 C 7.340834 5.230074 5.844590 4.213703 2.072644 11 C 6.332971 3.368441 5.543902 4.085470 1.346184 12 C 3.972984 2.918726 5.880379 2.416575 1.437975 13 C 3.996035 2.862493 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749576 3.990371 5.477049 2.893035 5.031987 16 C 1.734580 4.194293 7.112367 2.968581 4.290552 17 C 1.713660 6.218969 9.489607 5.021359 5.935236 18 C 2.539399 6.260226 8.788106 4.133276 5.437471 19 C 8.174918 11.467674 12.382360 8.029504 9.394233 20 C 3.976433 7.537362 9.529061 4.813580 6.204071 21 C 4.692614 8.592925 10.877553 6.129146 7.179274 22 C 6.063022 9.816738 11.701296 7.012791 8.119408 23 C 6.751545 10.110972 11.320302 6.818586 8.209995 24 C 6.280715 9.233292 10.030042 5.663230 7.369383 25 C 4.968436 7.923015 9.064570 4.532102 6.324426 26 C 5.196110 2.367273 3.612935 2.342014 2.887896 27 C 6.352441 3.616700 2.342122 2.627631 3.656511 28 C 7.499002 4.070732 1.339461 4.009259 4.610981 29 C 7.723536 3.611985 2.343712 4.918387 4.958584 30 C 6.809033 2.344339 3.599315 4.772158 4.416195 31 C 5.508466 1.358186 4.052408 3.662861 3.382548 32 H 8.245920 6.284489 6.279741 4.899072 3.110434 33 H 6.276714 2.707049 5.706301 4.608113 2.128161 34 H 4.198880 4.761284 5.713483 0.969119 3.361261 35 H 2.833449 2.346313 6.086073 3.345493 4.031553 36 H 2.447652 7.109459 10.562906 6.080040 6.841011 37 H 4.415205 8.577327 11.375612 6.623606 7.382775 38 H 6.760813 10.660616 12.741921 8.029918 8.952712 39 H 7.103610 9.694496 9.900797 5.846856 7.722017 40 H 4.904707 7.334306 8.065359 3.682693 5.836851 41 H 6.510432 4.498882 2.587479 2.230358 3.894627 42 H 8.747240 4.499481 2.580169 5.956852 5.918913 43 H 7.236553 2.554084 4.496844 5.736533 5.077277 44 H 3.719170 2.312928 6.376092 3.345704 2.054689 45 H 3.612806 3.890825 6.708405 2.588786 2.049053 46 H 4.228098 4.800588 5.422440 2.540388 5.189298 47 H 3.536854 4.578665 6.415354 3.889747 5.936378 48 H 4.640886 3.726987 4.690213 3.248682 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789156 6.651570 0.000000 9 N 9.721706 11.942455 7.610704 0.000000 10 C 1.318245 1.356455 6.091761 10.757560 0.000000 11 C 2.203851 1.314115 5.746162 11.695579 2.078488 12 C 2.430450 3.584108 3.283105 9.918471 3.457620 13 C 3.221846 4.405795 2.963317 9.986804 4.230463 14 C 4.648974 5.823606 2.467781 10.018828 5.719008 15 C 5.703294 6.883001 3.142088 10.299140 6.731292 16 C 4.935971 6.455215 1.300119 8.868125 6.158527 17 C 6.394573 8.085775 2.300854 7.743567 7.658976 18 C 5.661599 7.580926 1.375931 6.846025 6.970899 19 C 8.792083 11.025197 6.468954 1.158634 9.884880 20 C 6.125193 8.232584 2.455165 5.380106 7.419460 21 C 7.069031 9.143608 3.722331 4.820157 8.319648 22 C 7.816419 9.966070 4.862433 3.501061 9.016399 23 C 7.734701 9.966830 5.073005 2.586768 8.902552 24 C 6.876884 9.133800 4.233119 3.505124 8.061373 25 C 6.021260 8.234955 2.855524 4.824523 7.281120 26 C 3.702407 4.172077 4.422301 11.350018 4.319123 27 C 4.082571 4.502897 5.190486 11.583480 4.515751 28 C 5.068593 4.942443 6.532407 12.913172 5.204865 29 C 5.672083 5.102355 7.190798 13.960969 5.690921 30 C 5.400607 4.801299 6.662736 13.776248 5.528823 31 C 4.468196 4.327014 5.338327 12.531549 4.866872 32 H 2.092486 2.143154 6.809870 10.745484 1.076927 33 H 3.226183 2.143895 6.093660 12.474177 3.137061 34 H 3.386227 5.292481 2.029899 8.173752 4.614611 35 H 5.083476 5.901762 3.315725 10.920562 6.032932 36 H 7.280685 8.951970 3.338923 7.695928 8.525977 37 H 7.417288 9.360926 4.060848 5.622469 8.649452 38 H 8.652854 10.755640 5.819698 3.476952 9.817748 39 H 7.105081 9.360057 4.870884 3.484914 8.220617 40 H 5.547914 7.728973 2.501248 5.639041 6.798032 41 H 3.997215 4.827233 4.948761 10.816045 4.534243 42 H 6.587809 5.791745 8.259889 14.972122 6.464755 43 H 6.157808 5.301279 7.411719 14.657556 6.202035 44 H 3.273981 3.914146 3.771809 10.651480 4.104318 45 H 2.579390 4.189951 2.672809 8.938225 3.785602 46 H 5.611707 7.032348 2.938107 9.551419 6.684048 47 H 6.658599 7.847836 3.447483 10.482978 7.723560 48 H 5.917156 6.798897 4.142327 11.246175 6.789023 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857271 3.896299 2.547963 1.528993 0.000000 16 C 5.373630 2.892305 2.506853 1.498936 2.477773 17 C 7.071932 4.645331 4.779249 3.903468 4.685974 18 C 6.696430 4.258340 4.247306 3.658530 4.333344 19 C 10.704248 8.841620 8.905057 8.891497 9.204077 20 C 7.523765 5.235919 5.261355 4.916232 5.447540 21 C 8.466693 6.264497 6.496414 6.126553 6.741816 22 C 9.421375 7.344410 7.562097 7.319315 7.844901 23 C 9.536806 7.549555 7.604734 7.516075 7.880245 24 C 8.707883 6.719747 6.581231 6.570250 6.810114 25 C 7.670274 5.523554 5.328720 5.212403 5.507986 26 C 3.259590 2.525762 1.516947 2.515473 3.006572 27 C 3.943408 3.625349 2.523350 3.559702 3.579294 28 C 4.531422 4.763603 3.792511 4.700382 4.584063 29 C 4.582507 5.102002 4.331937 5.070115 5.086042 30 C 3.997524 4.386580 3.831889 4.401464 4.703009 31 C 3.290450 3.087008 2.547868 3.127863 3.706355 32 H 3.117407 4.442469 5.132792 6.640831 7.573794 33 H 1.077581 2.830805 3.658669 4.710734 5.873548 34 H 4.603834 2.599570 1.920296 2.527237 3.068571 35 H 4.668597 2.762351 2.159361 1.090497 2.156212 36 H 7.948905 5.591271 5.831110 4.937208 5.689534 37 H 8.607084 6.406946 6.778235 6.291644 7.028665 38 H 10.224503 8.199145 8.518523 8.249811 8.826494 39 H 9.038633 7.190306 6.928522 7.044335 7.142365 40 H 7.165366 5.052512 4.618467 4.582889 4.722877 41 H 4.418934 3.873269 2.715411 3.788724 3.673366 42 H 5.406026 6.148923 5.411201 6.114230 6.043616 43 H 4.481833 5.046265 4.675636 5.087273 5.452005 44 H 2.665274 1.087374 2.178346 2.673552 4.141056 45 H 3.283888 1.087797 2.157248 2.833811 4.199326 46 H 6.142454 4.161617 2.760313 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807266 4.235994 2.801835 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709606 3.022227 2.496052 3.710362 1.397613 22 C 5.960956 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712920 1.397101 26 C 3.835455 6.193559 5.732098 10.294077 6.750919 27 C 4.835446 7.200592 6.552168 10.588688 7.394054 28 C 6.077621 8.476374 7.895284 11.935718 8.770103 29 C 6.520180 8.906955 8.515510 12.945046 9.535679 30 C 5.821420 8.120839 7.908251 12.713389 9.053193 31 C 4.491695 6.768296 6.556203 11.450780 7.717604 32 H 7.019725 8.422465 7.637387 9.956703 7.914718 33 H 5.498912 7.237827 7.041702 11.446361 8.022503 34 H 2.529528 4.276041 3.264166 7.120491 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927953 37 H 4.814710 2.731864 2.718730 4.574225 2.152968 38 H 6.848464 5.060190 4.636395 2.663075 3.397058 39 H 6.161831 5.866958 4.619032 2.666451 3.396344 40 H 3.756426 4.016534 2.671388 4.586374 2.141196 41 H 4.860433 7.124755 6.299124 9.863625 6.960387 42 H 7.577931 9.966659 9.588025 13.970046 10.605073 43 H 6.461997 8.660901 8.591090 13.577657 9.806503 44 H 3.060625 4.679188 4.609142 9.551285 5.750797 45 H 2.612794 3.914384 3.434870 7.857995 4.297230 46 H 2.746478 4.795080 4.156553 8.493011 5.033085 47 H 2.700462 4.527337 4.398589 9.380583 5.563006 48 H 3.426835 5.714410 5.382093 10.168010 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006725 9.053891 9.029216 7.937258 6.724683 27 C 8.714703 9.636473 9.416519 8.208711 7.112194 28 C 10.091517 11.018851 10.782765 9.556888 8.479002 29 C 10.813087 11.837587 11.731424 10.566272 9.411060 30 C 10.258630 11.376342 11.430809 10.364245 9.128762 31 C 8.899558 10.035882 10.144043 9.126346 7.864611 32 H 8.766214 9.322824 9.097454 8.272087 7.647409 33 H 8.957893 10.007948 10.220195 9.410062 8.289019 34 H 5.171745 6.047488 5.879177 4.757088 3.587597 35 H 6.790272 8.055141 8.380815 7.520630 6.149028 36 H 2.920025 4.238646 5.259849 5.269692 4.275328 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304943 9.114516 8.760836 7.496306 6.497334 42 H 11.888739 12.904885 12.773579 11.589026 10.452528 43 H 10.959305 12.127323 12.268062 11.252480 9.987164 44 H 6.678139 7.855397 8.218795 7.485595 6.241779 45 H 5.251074 6.310047 6.565202 5.828755 4.665910 46 H 6.391700 7.365630 7.231939 6.067399 4.845296 47 H 6.770579 7.910639 8.043887 7.063538 5.760947 48 H 7.795470 8.883882 8.868133 7.746134 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219416 5.217205 5.837723 6.421942 6.417083 33 H 3.299342 4.156621 4.572533 4.310193 3.475501 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939439 4.025438 36 H 7.237585 8.269570 9.538232 9.933411 9.099131 37 H 8.289515 9.135572 10.493408 11.097898 10.419966 38 H 10.022319 10.652042 12.034730 12.820202 12.310174 39 H 8.176284 8.266905 9.568587 10.673185 10.610419 40 H 5.921094 6.188391 7.535805 8.523234 8.337638 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875975 4.168969 5.145555 5.204552 4.236069 45 H 3.446107 4.434945 5.672228 6.126196 5.453391 46 H 3.356477 3.618672 4.725457 5.487670 5.321952 47 H 3.999977 4.622963 5.535493 5.919130 5.450318 48 H 2.664986 3.048437 3.806707 4.220465 3.951930 31 32 33 34 35 31 C 0.000000 32 H 5.842033 0.000000 33 H 2.878341 4.148060 0.000000 34 H 4.418748 5.252805 5.157671 0.000000 35 H 2.790453 7.032587 4.431227 3.528524 0.000000 36 H 7.750784 9.266393 8.091065 5.310266 5.194024 37 H 9.043804 9.166892 9.002332 5.702569 6.803447 38 H 10.955905 10.101537 10.795772 7.067902 8.924632 39 H 9.443326 8.329677 9.800502 5.026510 8.055896 40 H 7.130433 7.186628 7.784738 2.795163 5.600132 41 H 3.357011 5.088613 4.841890 3.145996 4.416491 42 H 3.376704 7.120443 5.082391 6.901673 5.937982 43 H 2.127786 7.110608 3.742440 6.533516 4.513869 44 H 2.948574 5.147011 2.581325 3.520631 2.464788 45 H 4.132131 4.646101 3.732571 2.361638 3.245270 46 H 4.347501 7.416410 6.336804 2.607522 3.053048 47 H 4.501468 8.586352 6.694001 3.903178 2.518048 48 H 3.199102 7.636119 5.733028 3.698608 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297289 0.000000 38 H 4.700327 2.456137 0.000000 39 H 6.281173 4.940367 4.283844 0.000000 40 H 4.740902 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838707 10.154479 7.450094 5.522656 42 H 10.988249 12.176659 13.892004 11.657932 9.545067 43 H 9.585850 11.034349 13.026410 11.553234 9.242449 44 H 5.546363 6.652847 8.645557 8.045790 5.849782 45 H 4.817974 5.401899 7.141794 6.379169 4.346109 46 H 5.810457 6.836007 8.392486 6.285620 3.953934 47 H 5.427318 6.972948 8.846541 7.466399 5.083479 48 H 6.717020 8.086099 9.876454 7.999761 5.623573 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625731 6.213777 4.689123 0.000000 45 H 4.473072 7.183200 6.118078 1.769820 0.000000 46 H 3.387627 6.440850 6.183993 4.647814 4.310883 47 H 4.739940 6.824274 6.074691 4.784561 4.893268 48 H 3.332812 5.111109 4.706331 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115056295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717030490 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000005 0.000006 -0.000011 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000399 -0.000001624 -0.000001679 2 9 0.000000066 -0.000000572 -0.000000652 3 9 0.000002428 0.000001713 0.000001062 4 8 0.000000582 0.000000594 0.000000322 5 7 -0.000000933 0.000000362 0.000000912 6 7 -0.000001112 0.000000932 0.000001310 7 7 -0.000001301 0.000001043 0.000001666 8 7 0.000000034 -0.000000553 -0.000000522 9 7 -0.000001256 0.000000513 0.000000885 10 6 -0.000001428 0.000001243 0.000001810 11 6 -0.000001219 0.000000532 0.000000882 12 6 -0.000000640 -0.000000089 0.000000088 13 6 0.000000357 0.000000036 -0.000000039 14 6 0.000000631 -0.000000536 -0.000000831 15 6 0.000001607 -0.000000433 -0.000001036 16 6 0.000000120 -0.000000822 -0.000000895 17 6 -0.000000733 -0.000001519 -0.000001468 18 6 -0.000000450 -0.000000876 -0.000000867 19 6 -0.000001076 0.000000213 0.000000643 20 6 -0.000000662 -0.000000605 -0.000000423 21 6 -0.000001277 -0.000000945 -0.000000570 22 6 -0.000001387 -0.000000668 -0.000000272 23 6 -0.000000987 -0.000000021 0.000000251 24 6 -0.000000275 0.000000265 0.000000501 25 6 -0.000000148 0.000000010 0.000000039 26 6 0.000000809 0.000000299 0.000000093 27 6 0.000001415 0.000000894 0.000000546 28 6 0.000001839 0.000001142 0.000000683 29 6 0.000001711 0.000000830 0.000000315 30 6 0.000001064 0.000000243 -0.000000133 31 6 0.000000665 -0.000000000 -0.000000244 32 1 -0.000001553 0.000001716 0.000002385 33 1 -0.000001197 0.000000188 0.000000525 34 1 0.000000309 0.000000316 0.000000335 35 1 0.000000473 -0.000000891 -0.000001119 36 1 -0.000001127 -0.000001921 -0.000001710 37 1 -0.000001712 -0.000001387 -0.000000951 38 1 -0.000001967 -0.000000899 -0.000000339 39 1 0.000000097 0.000000749 0.000000772 40 1 0.000000374 0.000000237 0.000000132 41 1 0.000001519 0.000001185 0.000000784 42 1 0.000002039 0.000001018 0.000000399 43 1 0.000000967 -0.000000065 -0.000000370 44 1 -0.000000959 -0.000000515 -0.000000258 45 1 -0.000000994 -0.000000195 0.000000131 46 1 0.000001813 -0.000000068 -0.000000649 47 1 0.000001842 -0.000000839 -0.000001530 48 1 0.000002031 -0.000000230 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000993 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 0.000000026 Search for a local minimum. Step number 68 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 48 50 54 55 56 57 58 59 60 61 62 64 65 67 68 DE= -2.64D-11 DEPred=-3.34D-11 R= 7.89D-01 Trust test= 7.89D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00006 0.00160 0.00326 0.00587 0.00637 Eigenvalues --- 0.00742 0.00976 0.01021 0.01441 0.01636 Eigenvalues --- 0.01753 0.01818 0.01848 0.02051 0.02091 Eigenvalues --- 0.02110 0.02154 0.02161 0.02169 0.02184 Eigenvalues --- 0.02199 0.02207 0.02233 0.02259 0.02271 Eigenvalues --- 0.02301 0.02339 0.02367 0.02417 0.02483 Eigenvalues --- 0.02529 0.03526 0.04044 0.04501 0.04613 Eigenvalues --- 0.04782 0.04908 0.05245 0.05394 0.05611 Eigenvalues --- 0.05656 0.05701 0.05752 0.06828 0.07221 Eigenvalues --- 0.08085 0.08538 0.09024 0.09397 0.12035 Eigenvalues --- 0.13617 0.14526 0.15144 0.15267 0.15503 Eigenvalues --- 0.15875 0.15895 0.15920 0.15960 0.16003 Eigenvalues --- 0.16038 0.16055 0.16075 0.16648 0.17275 Eigenvalues --- 0.18677 0.19084 0.19963 0.20069 0.21992 Eigenvalues --- 0.22059 0.22422 0.22672 0.22879 0.23250 Eigenvalues --- 0.23493 0.23898 0.24240 0.24570 0.24971 Eigenvalues --- 0.25143 0.25272 0.25781 0.26314 0.27242 Eigenvalues --- 0.28455 0.29004 0.29439 0.29864 0.31776 Eigenvalues --- 0.32830 0.33973 0.35556 0.37218 0.37294 Eigenvalues --- 0.39184 0.39717 0.40267 0.41724 0.42538 Eigenvalues --- 0.42728 0.43703 0.44254 0.45593 0.45917 Eigenvalues --- 0.46293 0.46814 0.47047 0.47598 0.47839 Eigenvalues --- 0.48067 0.48199 0.48896 0.49600 0.50258 Eigenvalues --- 0.50385 0.50596 0.51453 0.52215 0.52670 Eigenvalues --- 0.53952 0.55355 0.56537 0.57958 0.59717 Eigenvalues --- 0.61615 0.61785 0.63037 0.63636 0.63916 Eigenvalues --- 0.65173 0.66467 0.67451 0.68412 0.69851 Eigenvalues --- 0.78251 0.79893 1.38258 Eigenvalue 1 is 6.48D-05 Eigenvector: D65 D63 D67 D66 D64 1 -0.28245 -0.28232 -0.26258 -0.22894 -0.22881 D68 D35 D33 D32 D30 1 -0.20906 0.20276 0.19707 0.19681 0.19112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.94889744D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86662 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00001 0.00001 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58321 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56067 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24491 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00001 0.00001 1.97406 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00001 0.00001 1.91250 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91928 -0.00000 0.00000 -0.00001 -0.00001 1.91926 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00001 0.00001 1.91685 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00001 0.00001 1.92917 A43 2.11098 -0.00000 0.00000 -0.00001 -0.00001 2.11097 A44 2.24270 -0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99027 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00001 0.00001 2.09140 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 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3.11709 -0.00000 0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 0.00000 0.00000 -0.00001 -0.00001 0.00081 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000594 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-1.273865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904926 8.064427 6.675749 2 9 0 -1.752084 11.004157 3.035820 3 9 0 2.296420 9.258814 -0.099969 4 8 0 1.182311 8.323109 4.443794 5 7 0 1.088819 11.261615 5.002110 6 7 0 2.345378 11.047132 5.440178 7 7 0 2.229991 12.966098 4.247645 8 7 0 -0.469167 7.321237 6.504817 9 7 0 3.560690 4.031671 12.060174 10 6 0 2.985734 12.095898 4.962892 11 6 0 1.043205 12.403426 4.290494 12 6 0 0.041217 10.303155 5.229388 13 6 0 0.060716 9.131444 4.219271 14 6 0 -1.251221 8.299381 4.378420 15 6 0 -1.236341 7.070956 3.468157 16 6 0 -1.416618 7.872553 5.805749 17 6 0 -2.172699 7.351074 8.051103 18 6 0 -0.872556 7.022533 7.785926 19 6 0 2.812990 4.542417 11.337321 20 6 0 0.073914 6.393667 8.712195 21 6 0 -0.174352 6.353287 10.086988 22 6 0 0.717529 5.746362 10.949458 23 6 0 1.888219 5.170003 10.448214 24 6 0 2.150160 5.213485 9.076944 25 6 0 1.249488 5.820047 8.221406 26 6 0 0.169108 9.642168 2.795004 27 6 0 1.207148 9.217004 1.973018 28 6 0 1.289365 9.684024 0.674106 29 6 0 0.369546 10.570356 0.144984 30 6 0 -0.666654 11.007006 0.957898 31 6 0 -0.744644 10.537872 2.253317 32 1 0 4.037163 12.242396 5.144027 33 1 0 0.133541 12.770162 3.844177 34 1 0 1.064409 7.914928 5.314815 35 1 0 -2.087802 8.945195 4.109649 36 1 0 -2.732494 7.192078 8.956155 37 1 0 -1.064039 6.817150 10.490114 38 1 0 0.522141 5.721059 12.011695 39 1 0 3.056695 4.769550 8.691759 40 1 0 1.444431 5.849638 7.159635 41 1 0 1.945779 8.532866 2.358708 42 1 0 0.472545 10.911519 -0.874136 43 1 0 -1.409171 11.707081 0.604429 44 1 0 -0.911014 10.826126 5.183110 45 1 0 0.174209 9.901076 6.231359 46 1 0 -0.369837 6.454975 3.699134 47 1 0 -2.138602 6.477984 3.608812 48 1 0 -1.177995 7.372847 2.423947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818728 0.000000 3 F 8.625017 5.410156 0.000000 4 O 4.664123 4.216762 4.771013 0.000000 5 N 5.382664 3.464579 5.612550 2.992536 0.000000 6 N 6.163510 4.750997 5.821830 3.125029 1.347904 7 N 7.502629 4.601593 5.714028 4.763765 2.185579 8 N 2.552345 5.219550 7.417943 2.824702 4.495778 9 N 9.330559 12.580941 13.296258 9.059932 10.401850 10 C 7.340743 5.229955 5.844379 4.213756 2.072644 11 C 6.332779 3.368353 5.543943 4.085565 1.346184 12 C 3.972861 2.918744 5.880360 2.416575 1.437974 13 C 3.995979 2.862491 4.865226 1.400640 2.491477 14 C 2.840363 3.060923 5.793293 2.434526 3.826173 15 C 3.749641 3.990360 5.477102 2.893031 5.031997 16 C 1.734582 4.194280 7.112375 2.968561 4.290547 17 C 1.713659 6.218922 9.489599 5.021317 5.935166 18 C 2.539401 6.260224 8.788100 4.133258 5.437503 19 C 8.174923 11.467732 12.382360 8.029536 9.394428 20 C 3.976435 7.537381 9.529052 4.813578 6.204166 21 C 4.692609 8.592950 10.877541 6.129141 7.179364 22 C 6.063018 9.816774 11.701284 7.012796 8.119533 23 C 6.751549 10.111020 11.320299 6.818609 8.210165 24 C 6.280724 9.233339 10.030045 5.663265 7.369572 25 C 4.968445 7.923050 9.064572 4.532127 6.324582 26 C 5.196069 2.367273 3.612934 2.342009 2.887869 27 C 6.352422 3.616700 2.342122 2.627623 3.656478 28 C 7.498993 4.070732 1.339461 4.009252 4.610925 29 C 7.723518 3.611985 2.343712 4.918381 4.958514 30 C 6.808998 2.344339 3.599315 4.772153 4.416125 31 C 5.508417 1.358186 4.052408 3.662857 3.382492 32 H 8.245859 6.284358 6.279447 4.899114 3.110435 33 H 6.276466 2.706990 5.706479 4.608225 2.128163 34 H 4.198822 4.761279 5.713472 0.969118 3.361353 35 H 2.833428 2.346303 6.086102 3.345486 4.031526 36 H 2.447647 7.109396 10.562895 6.079994 6.840909 37 H 4.415194 8.577349 11.375599 6.623593 7.382835 38 H 6.760804 10.660654 12.741906 8.029919 8.952830 39 H 7.103621 9.694551 9.900807 5.846905 7.722237 40 H 4.904726 7.334345 8.065372 3.682738 5.837026 41 H 6.510423 4.498883 2.587479 2.230351 3.894614 42 H 8.747229 4.499480 2.580172 5.956847 5.918837 43 H 7.236514 2.554086 4.496843 5.736529 5.077203 44 H 3.718957 2.312995 6.376130 3.345698 2.054689 45 H 3.612732 3.890869 6.708353 2.588753 2.049056 46 H 4.228149 4.800588 5.422511 2.540395 5.189336 47 H 3.536970 4.578642 6.415411 3.889749 5.936384 48 H 4.640947 3.726980 4.690265 3.248665 5.187281 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789302 6.651671 0.000000 9 N 9.722038 11.942795 7.610715 0.000000 10 C 1.318245 1.356456 6.091901 10.757962 0.000000 11 C 2.203852 1.314115 5.746228 11.695809 2.078488 12 C 2.430451 3.584106 3.283146 9.918560 3.457619 13 C 3.221824 4.405806 2.963334 9.986854 4.230448 14 C 4.648977 5.823589 2.467779 10.018841 5.718998 15 C 5.703293 6.883005 3.142053 10.299102 6.731285 16 C 4.936011 6.455203 1.300118 8.868134 6.158552 17 C 6.394591 8.085696 2.300851 7.743567 7.658971 18 C 5.661716 7.580976 1.375932 6.846030 6.971008 19 C 8.792398 11.025506 6.468964 1.158634 9.885254 20 C 6.125388 8.232722 2.455166 5.380111 7.419663 21 C 7.069233 9.143744 3.722337 4.820156 8.319861 22 C 7.816663 9.966264 4.862439 3.501060 9.016670 23 C 7.734989 9.967093 5.073013 2.586769 8.902882 24 C 6.877180 9.134085 4.233123 3.505131 8.061713 25 C 6.021513 8.235181 2.855526 4.824529 7.281399 26 C 3.702299 4.172040 4.422310 11.350060 4.319018 27 C 4.082418 4.502871 5.190488 11.583504 4.515612 28 C 5.068399 4.942365 6.532411 12.913193 5.204661 29 C 5.671887 5.102221 7.190805 13.961001 5.690690 30 C 5.400442 4.801149 6.662747 13.776293 5.528617 31 C 4.468072 4.326902 5.338340 12.531600 4.866720 32 H 2.092486 2.143155 6.810034 10.745981 1.076928 33 H 3.226185 2.143894 6.093688 12.474340 3.137062 34 H 3.386340 5.292613 2.029884 8.173798 4.614743 35 H 5.083456 5.901698 3.315727 10.920578 6.032886 36 H 7.280681 8.951851 3.338921 7.695926 8.525945 37 H 7.417461 9.361015 4.060858 5.622464 8.649625 38 H 8.653096 10.755827 5.819705 3.476947 9.818018 39 H 7.105405 9.360394 4.870886 3.484924 8.221001 40 H 5.548169 7.729217 2.501250 5.639045 6.798314 41 H 3.997082 4.827257 4.948760 10.816058 4.534146 42 H 6.587599 5.791593 8.259897 14.972152 6.464501 43 H 6.157648 5.301098 7.411734 14.657609 6.201820 44 H 3.273991 3.914140 3.771788 10.651515 4.104322 45 H 2.579416 4.189955 2.672879 8.938302 3.785621 46 H 5.611732 7.032403 2.938049 9.551357 6.684083 47 H 6.658610 7.847824 3.447453 10.482933 7.723556 48 H 5.917109 6.798875 4.142294 11.246131 6.788969 11 12 13 14 15 11 C 0.000000 12 C 2.509311 0.000000 13 C 3.417049 1.547134 0.000000 14 C 4.702691 2.531729 1.561678 0.000000 15 C 5.857286 3.896306 2.547968 1.528996 0.000000 16 C 5.373597 2.892283 2.506838 1.498935 2.477780 17 C 7.071809 4.645243 4.779205 3.903461 4.686004 18 C 6.696432 4.258327 4.247297 3.658527 4.333337 19 C 10.704456 8.841701 8.905100 8.891506 9.204039 20 C 7.523840 5.235944 5.261365 4.916231 5.447515 21 C 8.466757 6.264520 6.496423 6.126554 6.741794 22 C 9.421484 7.344451 7.562116 7.319318 7.844872 23 C 9.536979 7.549623 7.604769 7.516082 7.880209 24 C 8.708083 6.719827 6.581274 6.570257 6.810072 25 C 7.670430 5.523617 5.328753 5.212407 5.507948 26 C 3.259613 2.525763 1.516945 2.515476 3.006585 27 C 3.943458 3.625337 2.523347 3.559715 3.579329 28 C 4.531446 4.763590 3.792508 4.700400 4.584107 29 C 4.582490 5.101995 4.331934 5.070128 5.086074 30 C 3.997474 4.386583 3.831886 4.401468 4.703024 31 C 3.290408 3.087016 2.547866 3.127863 3.706360 32 H 3.117408 4.442469 5.132769 6.640823 7.573782 33 H 1.077581 2.830804 3.658724 4.710718 5.873577 34 H 4.603944 2.599586 1.920293 2.527208 3.068531 35 H 4.668540 2.762352 2.159360 1.090495 2.156217 36 H 7.948739 5.591160 5.831058 4.937200 5.689576 37 H 8.607104 6.406954 6.778237 6.291649 7.028655 38 H 10.224602 8.199182 8.518539 8.249815 8.826467 39 H 9.038879 7.190404 6.928576 7.044341 7.142314 40 H 7.165549 5.052592 4.618513 4.582896 4.722835 41 H 4.419013 3.873252 2.715410 3.788741 3.673410 42 H 5.406001 6.148915 5.411198 6.114245 6.043652 43 H 4.481753 5.046273 4.675634 5.087276 5.452014 44 H 2.665260 1.087375 2.178346 2.673519 4.141039 45 H 3.283880 1.087797 2.157247 2.833842 4.199347 46 H 6.142513 4.161626 2.760327 2.154090 1.087939 47 H 6.760137 4.691462 3.500074 2.167310 1.088796 48 H 5.807276 4.235998 2.801832 2.164208 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425946 0.000000 18 C 2.222529 1.366978 0.000000 19 C 7.718657 6.598854 5.687410 0.000000 20 C 3.585556 2.530008 1.466033 4.221487 0.000000 21 C 4.709607 3.022217 2.496050 3.710363 1.397613 22 C 5.960957 4.396473 3.763631 2.447627 2.416318 23 C 6.306996 5.195601 4.259287 1.428138 2.793353 24 C 5.522070 4.930390 3.751825 2.449281 2.415920 25 C 4.142016 3.752921 2.477638 3.712924 1.397100 26 C 3.835446 6.193525 5.732090 10.294112 6.750923 27 C 4.835445 7.200569 6.552158 10.588705 7.394049 28 C 6.077626 8.476358 7.895279 11.935733 8.770099 29 C 6.520183 8.906936 8.515507 12.945071 9.535681 30 C 5.821418 8.120811 7.908248 12.713428 9.053201 31 C 4.491687 6.768261 6.556198 11.450824 7.717615 32 H 7.019767 8.422500 7.637535 9.957166 7.914972 33 H 5.498848 7.237643 7.041651 11.446503 8.022520 34 H 2.529487 4.275988 3.264137 7.120530 3.851948 35 H 2.116082 4.252469 4.323015 9.779645 5.689177 36 H 3.481326 1.075997 2.203985 6.591134 2.927952 37 H 4.814713 2.731844 2.718728 4.574224 2.152968 38 H 6.848465 5.060178 4.636393 2.663074 3.397059 39 H 6.161835 5.866965 4.619035 2.666455 3.396345 40 H 3.756433 4.016548 2.671395 4.586375 2.141197 41 H 4.860434 7.124735 6.299112 9.863631 6.960376 42 H 7.577937 9.966644 9.588023 13.970069 10.605076 43 H 6.461996 8.660873 8.591091 13.577703 9.806516 44 H 3.060541 4.679019 4.609062 9.551310 5.750758 45 H 2.612811 3.914327 3.434881 7.858068 4.297269 46 H 2.746471 4.795096 4.156527 8.492948 5.033036 47 H 2.700484 4.527405 4.398600 9.380540 5.562989 48 H 3.426840 5.714438 5.382084 10.167965 6.485994 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778973 2.417167 1.396740 0.000000 25 C 2.406670 2.780410 2.406077 1.382415 0.000000 26 C 8.006730 9.053904 9.029242 7.937290 6.724705 27 C 8.714696 9.636471 9.416529 8.208727 7.112205 28 C 10.091512 11.018849 10.782773 9.556902 8.479012 29 C 10.813090 11.837595 11.731441 10.566293 9.411074 30 C 10.258642 11.376362 11.430838 10.364277 9.128783 31 C 8.899572 10.035905 10.144078 9.126383 7.864637 32 H 8.766489 9.323167 9.097862 8.272497 7.647742 33 H 8.957888 10.007987 10.220303 9.410205 8.289123 34 H 5.171739 6.047496 5.879206 4.757128 3.587625 35 H 6.790276 8.055147 8.380824 7.520638 6.149032 36 H 2.920008 4.238633 5.259850 5.269699 4.275338 37 H 1.081306 2.128748 3.380929 3.860034 3.390230 38 H 2.142268 1.080354 2.148093 3.394236 3.860716 39 H 3.859346 3.394565 2.147285 1.080395 2.142609 40 H 3.382826 3.860286 3.387270 2.139817 1.079923 41 H 8.304927 9.114504 8.760836 7.496316 6.497340 42 H 11.888742 12.904892 12.773596 11.589046 10.452541 43 H 10.959325 12.127351 12.268099 11.252516 9.987190 44 H 6.678097 7.855375 8.218805 7.485617 6.241782 45 H 5.251111 6.310095 6.565268 5.828829 4.665973 46 H 6.391653 7.365575 7.231877 6.067332 4.845234 47 H 6.770567 7.910615 8.043849 7.063491 5.760908 48 H 7.795447 8.883850 8.868091 7.746084 6.474132 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382765 0.000000 29 C 2.815016 2.423808 1.382613 0.000000 30 C 2.436440 2.783112 2.378409 1.387517 0.000000 31 C 1.389479 2.373342 2.712960 2.384856 1.379956 32 H 5.219286 5.217019 5.837453 6.421648 6.416834 33 H 3.299450 4.156777 4.572693 4.310322 3.475577 34 H 3.183452 3.589343 4.971568 5.853313 5.616071 35 H 2.703276 3.936466 4.873816 4.939461 4.025451 36 H 7.237542 8.269541 9.538212 9.933385 9.099092 37 H 8.289517 9.135563 10.493402 11.097902 10.419978 38 H 10.022331 10.652038 12.034727 12.820210 12.310195 39 H 8.176325 8.266931 9.568609 10.673213 10.610457 40 H 5.921127 6.188414 7.535825 8.523256 8.337666 41 H 2.139502 1.078137 2.143346 3.396535 3.861146 42 H 3.894345 3.393716 2.137988 1.079633 2.159455 43 H 3.399036 3.862466 3.373382 2.160340 1.079989 44 H 2.876016 4.169002 5.145598 5.204610 4.236135 45 H 3.446099 4.434906 5.672191 6.126178 5.453396 46 H 3.356503 3.618724 4.725517 5.487716 5.321979 47 H 3.999984 4.622997 5.535536 5.919157 5.450323 48 H 2.664994 3.048469 3.806751 4.220500 3.951947 31 32 33 34 35 31 C 0.000000 32 H 5.841857 0.000000 33 H 2.878396 4.148060 0.000000 34 H 4.418742 5.252944 5.157769 0.000000 35 H 2.790459 7.032543 4.431163 3.528499 0.000000 36 H 7.750737 9.266407 8.090828 5.310211 5.194003 37 H 9.043816 9.167126 9.002278 5.702555 6.803454 38 H 10.955929 10.101884 10.795795 7.067908 8.924639 39 H 9.443371 8.330135 9.800697 5.026565 8.055904 40 H 7.130466 7.186953 7.784879 2.795211 5.600139 41 H 3.357013 5.088468 4.842055 3.145985 4.416512 42 H 3.376703 7.120114 5.082515 6.901665 5.938007 43 H 2.127786 7.110349 3.742468 6.533510 4.513881 44 H 2.948637 5.147019 2.581300 3.520613 2.464761 45 H 4.132145 4.646126 3.732552 2.361630 3.245312 46 H 4.347518 7.416442 6.336877 2.607479 3.053051 47 H 4.501464 8.586350 6.693993 3.903144 2.518046 48 H 3.199108 7.636048 5.733079 3.698559 2.478229 36 37 38 39 40 36 H 0.000000 37 H 2.297247 0.000000 38 H 4.700306 2.456134 0.000000 39 H 6.281183 4.940365 4.283843 0.000000 40 H 4.740921 4.280256 4.940611 2.472527 0.000000 41 H 8.198186 8.838690 10.154464 7.450114 5.522677 42 H 10.988228 12.176663 13.892011 11.657957 9.545087 43 H 9.585810 11.034369 13.026440 11.553276 9.242479 44 H 5.546167 6.652788 8.645531 8.045834 5.849804 45 H 4.817894 5.401930 7.141840 6.379252 4.346184 46 H 5.810485 6.835970 8.392433 6.285546 3.953868 47 H 5.427404 6.972950 8.846521 7.466338 5.083433 48 H 6.717059 8.086089 9.876425 7.999701 5.623524 41 42 43 44 45 41 H 0.000000 42 H 4.275476 0.000000 43 H 4.940529 2.521890 0.000000 44 H 4.625749 6.213836 4.689196 0.000000 45 H 4.473018 7.183180 6.118095 1.769817 0.000000 46 H 3.387691 6.440900 6.184014 4.647797 4.310889 47 H 4.739986 6.824306 6.074689 4.784530 4.893303 48 H 3.332846 5.111149 4.706344 4.428250 4.766213 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395193 0.0704329 0.0655753 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3128210564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2730183725 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000061 0.000028 -0.000017 Rot= 1.000000 -0.000000 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001065 -0.000002214 -0.000002120 2 9 0.000000029 -0.000000770 0.000000256 3 9 0.000002410 0.000001824 0.000001095 4 8 0.000001424 0.000000381 0.000000232 5 7 -0.000001564 0.000000509 0.000001274 6 7 -0.000001362 0.000000068 -0.000000142 7 7 -0.000001198 0.000000377 0.000002224 8 7 0.000001044 -0.000000078 0.000000251 9 7 -0.000001463 0.000000615 0.000000384 10 6 -0.000001331 0.000002843 0.000002638 11 6 -0.000000389 0.000000433 0.000000151 12 6 -0.000002206 -0.000000317 0.000000174 13 6 0.000001613 0.000000293 -0.000000999 14 6 0.000000992 -0.000002125 -0.000000965 15 6 0.000002124 0.000001288 0.000000416 16 6 -0.000002369 -0.000000884 -0.000001920 17 6 -0.000002662 -0.000001196 0.000000237 18 6 -0.000000096 -0.000001556 -0.000001721 19 6 -0.000001263 0.000000566 0.000000875 20 6 -0.000000655 -0.000001138 0.000000365 21 6 -0.000001351 -0.000000513 -0.000000368 22 6 -0.000001251 -0.000001490 -0.000000048 23 6 -0.000000924 -0.000000162 0.000000083 24 6 -0.000000286 0.000000333 0.000000198 25 6 0.000000151 -0.000000542 0.000000026 26 6 0.000000271 0.000001742 -0.000000074 27 6 0.000002181 0.000000984 -0.000000644 28 6 0.000001566 0.000000476 0.000000962 29 6 0.000001825 0.000000838 0.000000029 30 6 0.000001292 0.000000511 -0.000000002 31 6 0.000001083 -0.000000178 -0.000000526 32 1 -0.000001932 0.000001589 0.000002141 33 1 -0.000000967 -0.000000237 0.000000367 34 1 0.000000971 -0.000000597 0.000001232 35 1 -0.000000298 -0.000000480 -0.000001890 36 1 -0.000001040 -0.000002115 -0.000001564 37 1 -0.000001551 -0.000000947 -0.000000820 38 1 -0.000002037 -0.000000721 -0.000000170 39 1 0.000000052 0.000000893 0.000000834 40 1 0.000000401 0.000000739 -0.000000293 41 1 0.000000994 0.000001545 0.000000582 42 1 0.000002175 0.000000730 0.000000714 43 1 0.000000755 -0.000000003 -0.000000268 44 1 -0.000000771 0.000000035 -0.000000742 45 1 -0.000001040 -0.000000563 0.000000610 46 1 0.000001803 0.000000001 -0.000000888 47 1 0.000001715 -0.000000630 -0.000001280 48 1 0.000002070 -0.000000157 -0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002493 RMS 0.000000524 Search for a local minimum. Step number 69 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= 3.84D-10 DEPred=-1.27D-11 R=-3.02D+01 Trust test=-3.02D+01 RLast= 4.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00055 0.00162 0.00247 0.00399 0.00538 Eigenvalues --- 0.00657 0.00763 0.00984 0.01455 0.01604 Eigenvalues --- 0.01707 0.01781 0.01876 0.01999 0.02078 Eigenvalues --- 0.02145 0.02152 0.02161 0.02167 0.02189 Eigenvalues --- 0.02201 0.02222 0.02227 0.02249 0.02289 Eigenvalues --- 0.02302 0.02340 0.02361 0.02417 0.02448 Eigenvalues --- 0.02539 0.03310 0.03880 0.04135 0.04658 Eigenvalues --- 0.04786 0.04831 0.05219 0.05421 0.05541 Eigenvalues --- 0.05613 0.05731 0.05818 0.06757 0.07042 Eigenvalues --- 0.07914 0.08310 0.08659 0.09376 0.12241 Eigenvalues --- 0.13899 0.14486 0.14736 0.15289 0.15453 Eigenvalues --- 0.15814 0.15891 0.15951 0.15966 0.16006 Eigenvalues --- 0.16040 0.16063 0.16095 0.16592 0.17079 Eigenvalues --- 0.18642 0.19099 0.20002 0.20531 0.21931 Eigenvalues --- 0.22043 0.22203 0.22418 0.22844 0.23354 Eigenvalues --- 0.23577 0.23780 0.24159 0.24657 0.25021 Eigenvalues --- 0.25139 0.25455 0.25857 0.25932 0.27359 Eigenvalues --- 0.27909 0.28639 0.29317 0.30355 0.32213 Eigenvalues --- 0.33032 0.34670 0.35469 0.36178 0.37183 Eigenvalues --- 0.38763 0.39017 0.39669 0.41393 0.42156 Eigenvalues --- 0.42691 0.42995 0.44163 0.45449 0.45956 Eigenvalues --- 0.46529 0.46794 0.46961 0.47176 0.47454 Eigenvalues --- 0.48089 0.48288 0.48999 0.49722 0.50049 Eigenvalues --- 0.50070 0.50391 0.51295 0.51485 0.52655 Eigenvalues --- 0.53526 0.54587 0.55843 0.57428 0.59578 Eigenvalues --- 0.61500 0.61705 0.62968 0.63475 0.63699 Eigenvalues --- 0.64332 0.65236 0.66710 0.67653 0.69180 Eigenvalues --- 0.78033 0.79564 1.38034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.50844714D-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: 0.03602 0.96398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 0.00000 2.45687 R14 2.60013 0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92366 -0.00000 -0.00000 -0.00000 -0.00001 2.92365 R19 2.05484 0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95114 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00001 2.86662 R23 2.88938 -0.00000 -0.00001 0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58321 0.00000 0.00000 -0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R37 2.64153 0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 -0.00000 0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56067 0.00000 0.00000 -0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 0.00000 0.00000 2.11967 A5 2.24491 0.00000 0.00000 -0.00000 -0.00000 2.24491 A6 1.78092 0.00000 0.00000 -0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 -0.00000 0.00000 1.95956 A9 2.01601 -0.00000 -0.00000 0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97406 -0.00000 -0.00001 0.00000 -0.00001 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 -0.00000 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0.00000 -0.00002 3.08635 D61 -1.09961 0.00000 -0.00002 0.00001 -0.00002 -1.09963 D62 0.99986 -0.00000 -0.00003 0.00000 -0.00002 0.99984 D63 2.30267 0.00000 0.00011 0.00003 0.00014 2.30280 D64 -0.84494 0.00000 0.00009 0.00003 0.00011 -0.84483 D65 -1.84254 0.00000 0.00011 0.00003 0.00014 -1.84240 D66 1.29304 0.00000 0.00009 0.00003 0.00011 1.29315 D67 0.25030 -0.00000 0.00010 0.00003 0.00013 0.25043 D68 -2.89731 0.00000 0.00008 0.00003 0.00010 -2.89720 D69 -0.01062 0.00000 0.00000 0.00001 0.00001 -0.01061 D70 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D71 3.10263 -0.00000 -0.00000 0.00000 -0.00000 3.10263 D72 -0.02693 -0.00000 -0.00001 -0.00000 -0.00001 -0.02693 D73 2.88019 -0.00000 -0.00006 -0.00002 -0.00008 2.88011 D74 -0.26201 -0.00000 -0.00005 -0.00002 -0.00008 -0.26209 D75 -0.27403 -0.00000 -0.00006 -0.00002 -0.00008 -0.27410 D76 2.86695 0.00000 -0.00005 -0.00002 -0.00007 2.86688 D77 3.13006 -0.00000 -0.00001 -0.00000 -0.00001 3.13005 D78 -0.03214 -0.00000 -0.00001 -0.00000 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D97 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D98 -3.13378 -0.00000 -0.00001 0.00000 -0.00000 -3.13378 D99 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D100 0.00540 -0.00000 -0.00000 0.00000 -0.00000 0.00540 D101 3.13458 -0.00000 -0.00001 0.00000 -0.00001 3.13457 D102 -0.01705 -0.00000 -0.00001 0.00000 -0.00001 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 0.00000 -0.00496 D104 3.12659 0.00000 0.00001 -0.00000 0.00000 3.12659 D105 0.03258 0.00000 0.00001 -0.00001 0.00000 0.03258 D106 -3.13463 0.00000 0.00001 -0.00000 0.00001 -3.13462 D107 -3.11111 0.00000 -0.00001 -0.00000 -0.00001 -3.11112 D108 0.00487 -0.00000 -0.00001 0.00000 -0.00001 0.00486 D109 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00001 -0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 -0.00000 0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 -0.00000 0.00000 -0.00000 -3.13798 D114 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D115 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D116 3.13926 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 -0.00000 0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 0.00000 3.12993 D119 -3.13916 -0.00000 -0.00000 0.00000 -0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11708 0.00000 0.00001 0.00000 0.00001 3.11709 D122 0.00081 0.00000 0.00001 -0.00000 0.00001 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00001 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-3.810455D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905015 8.064210 6.675663 2 9 0 -1.752059 11.004225 3.035877 3 9 0 2.296304 9.258780 -0.100041 4 8 0 1.182292 8.323076 4.443757 5 7 0 1.088885 11.261533 5.002147 6 7 0 2.345409 11.047002 5.440284 7 7 0 2.230160 12.965984 4.247766 8 7 0 -0.469175 7.321274 6.504811 9 7 0 3.560785 4.031912 12.060201 10 6 0 2.985828 12.095757 4.963055 11 6 0 1.043351 12.403350 4.290535 12 6 0 0.041225 10.303126 5.229386 13 6 0 0.060704 9.131429 4.219257 14 6 0 -1.251246 8.299382 4.378401 15 6 0 -1.236386 7.070978 3.468112 16 6 0 -1.416652 7.872516 5.805719 17 6 0 -2.172777 7.350890 8.051029 18 6 0 -0.872590 7.022485 7.785892 19 6 0 2.813050 4.542605 11.337347 20 6 0 0.073905 6.393682 8.712179 21 6 0 -0.174370 6.353313 10.086971 22 6 0 0.717533 5.746438 10.949455 23 6 0 1.888254 5.170132 10.448226 24 6 0 2.150207 5.213613 9.076960 25 6 0 1.249514 5.820117 8.221406 26 6 0 0.169084 9.642179 2.794996 27 6 0 1.207087 9.216987 1.972975 28 6 0 1.289287 9.684018 0.674068 29 6 0 0.369488 10.570394 0.144983 30 6 0 -0.666674 11.007074 0.957930 31 6 0 -0.744650 10.537922 2.253344 32 1 0 4.037250 12.242215 5.144252 33 1 0 0.133729 12.770112 3.844157 34 1 0 1.064417 7.914926 5.314798 35 1 0 -2.087819 8.945214 4.109641 36 1 0 -2.732592 7.191804 8.956053 37 1 0 -1.064077 6.817153 10.490082 38 1 0 0.522140 5.721144 12.011691 39 1 0 3.056771 4.769723 8.691790 40 1 0 1.444463 5.849713 7.159637 41 1 0 1.945700 8.532815 2.358639 42 1 0 0.472476 10.911566 -0.874135 43 1 0 -1.409175 11.707180 0.604491 44 1 0 -0.910976 10.826146 5.183078 45 1 0 0.174165 9.901034 6.231360 46 1 0 -0.369881 6.454988 3.699059 47 1 0 -2.138648 6.478007 3.608770 48 1 0 -1.178058 7.372891 2.423908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818821 0.000000 3 F 8.625014 5.410157 0.000000 4 O 4.664171 4.216765 4.771023 0.000000 5 N 5.382821 3.464591 5.612593 2.992499 0.000000 6 N 6.163616 4.751027 5.821971 3.125009 1.347903 7 N 7.502806 4.601657 5.714119 4.763721 2.185579 8 N 2.552344 5.219523 7.417942 2.824693 4.495685 9 N 9.330554 12.580854 13.296260 9.059886 10.401626 10 C 7.340873 5.230013 5.844555 4.213731 2.072643 11 C 6.332975 3.368388 5.543949 4.085513 1.346184 12 C 3.973008 2.918715 5.880377 2.416577 1.437975 13 C 3.996045 2.862493 4.865230 1.400640 2.491468 14 C 2.840365 3.060941 5.793271 2.434530 3.826174 15 C 3.749562 3.990386 5.477051 2.893032 5.031987 16 C 1.734581 4.194297 7.112367 2.968578 4.290557 17 C 1.713660 6.218972 9.489608 5.021359 5.935254 18 C 2.539399 6.260221 8.788107 4.133272 5.437476 19 C 8.174917 11.467658 12.382373 8.029503 9.394227 20 C 3.976434 7.537351 9.529064 4.813576 6.204071 21 C 4.692613 8.592905 10.877554 6.129140 7.179266 22 C 6.063021 9.816717 11.701300 7.012786 8.119399 23 C 6.751544 10.110957 11.320313 6.818584 8.209990 24 C 6.280717 9.233286 10.030058 5.663231 7.369385 25 C 4.968439 7.923013 9.064582 4.532103 6.324432 26 C 5.196118 2.367274 3.612935 2.342015 2.887881 27 C 6.352444 3.616701 2.342122 2.627633 3.656504 28 C 7.499006 4.070734 1.339461 4.009261 4.610964 29 C 7.723543 3.611986 2.343712 4.918388 4.958553 30 C 6.809044 2.344340 3.599315 4.772159 4.416155 31 C 5.508478 1.358186 4.052410 3.662862 3.382511 32 H 8.245968 6.284423 6.279680 4.899095 3.110432 33 H 6.276695 2.707004 5.706389 4.608159 2.128162 34 H 4.198884 4.761280 5.713490 0.969120 3.361269 35 H 2.833451 2.346323 6.086073 3.345492 4.031544 36 H 2.447652 7.109464 10.562907 6.080042 6.841034 37 H 4.415201 8.577300 11.375606 6.623596 7.382763 38 H 6.760809 10.660590 12.741921 8.029911 8.952699 39 H 7.103612 9.694494 9.900819 5.846860 7.722023 40 H 4.904711 7.334313 8.065376 3.682698 5.836865 41 H 6.510432 4.498883 2.587480 2.230359 3.894634 42 H 8.747247 4.499482 2.580169 5.956853 5.918879 43 H 7.236567 2.554085 4.496843 5.736534 5.077232 44 H 3.719178 2.312922 6.376098 3.345703 2.054688 45 H 3.612849 3.890821 6.708398 2.588783 2.049057 46 H 4.228081 4.800603 5.422449 2.540387 5.189307 47 H 3.536833 4.578679 6.415354 3.889746 5.936378 48 H 4.640875 3.727006 4.690212 3.248676 5.187281 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789170 6.651572 0.000000 9 N 9.721724 11.942460 7.610705 0.000000 10 C 1.318245 1.356454 6.091776 10.757585 0.000000 11 C 2.203851 1.314116 5.746151 11.695561 2.078488 12 C 2.430451 3.584108 3.283086 9.918440 3.457621 13 C 3.221832 4.405810 2.963307 9.986793 4.230463 14 C 4.648972 5.823610 2.467782 10.018832 5.719010 15 C 5.703287 6.883015 3.142101 10.299163 6.731296 16 C 4.935991 6.455221 1.300119 8.868126 6.158545 17 C 6.394626 8.085787 2.300854 7.743565 7.659017 18 C 5.661637 7.580935 1.375931 6.846025 6.970931 19 C 8.792111 11.025209 6.468957 1.158634 9.884915 20 C 6.125228 8.232593 2.455166 5.380106 7.419493 21 C 7.069066 9.143604 3.722329 4.820157 8.319676 22 C 7.816452 9.966068 4.862432 3.501062 9.016429 23 C 7.734732 9.966841 5.073008 2.586767 8.902587 24 C 6.876914 9.133825 4.233126 3.505121 8.061413 25 C 6.021291 8.234980 2.855532 4.824520 7.281160 26 C 3.702360 4.172080 4.422295 11.350011 4.319094 27 C 4.082520 4.502925 5.190483 11.583480 4.515730 28 C 5.068525 4.942455 6.532405 12.913173 5.204820 29 C 5.672004 5.102330 7.190796 13.960964 5.690851 30 C 5.400531 4.801249 6.662733 13.776236 5.528745 31 C 4.468134 4.326974 5.338322 12.531535 4.866811 32 H 2.092485 2.143152 6.809893 10.745531 1.076927 33 H 3.226183 2.143896 6.093637 12.474142 3.137062 34 H 3.386235 5.292514 2.029891 8.173745 4.614639 35 H 5.083467 5.901747 3.315724 10.920561 6.032921 36 H 7.280747 8.951985 3.338923 7.695924 8.526025 37 H 7.417323 9.360910 4.060842 5.622471 8.649475 38 H 8.652887 10.755630 5.819695 3.476956 9.817775 39 H 7.105108 9.360092 4.870892 3.484909 8.220661 40 H 5.547945 7.729012 2.501260 5.639037 6.798076 41 H 3.997180 4.827288 4.948757 10.816050 4.534248 42 H 6.587725 5.791715 8.259888 14.972119 6.464676 43 H 6.157729 5.301207 7.411717 14.657541 6.201945 44 H 3.273985 3.914136 3.771776 10.651435 4.104315 45 H 2.579408 4.189950 2.672794 8.938186 3.785611 46 H 5.611707 7.032379 2.938120 9.551446 6.684066 47 H 6.658598 7.847843 3.447505 10.483015 7.723565 48 H 5.917131 6.798904 4.142336 11.246195 6.789011 11 12 13 14 15 11 C 0.000000 12 C 2.509311 0.000000 13 C 3.417037 1.547130 0.000000 14 C 4.702707 2.531728 1.561680 0.000000 15 C 5.857284 3.896301 2.547964 1.528994 0.000000 16 C 5.373626 2.892305 2.506852 1.498937 2.477775 17 C 7.071927 4.645338 4.779250 3.903467 4.685970 18 C 6.696422 4.258331 4.247301 3.658530 4.333350 19 C 10.704238 8.841595 8.905050 8.891502 9.204100 20 C 7.523754 5.235902 5.261348 4.916234 5.447553 21 C 8.466668 6.264473 6.496403 6.126550 6.741826 22 C 9.421351 7.344384 7.562086 7.319315 7.844916 23 C 9.536796 7.549532 7.604727 7.516079 7.880266 24 C 8.707888 6.719730 6.581229 6.570260 6.810139 25 C 7.670281 5.523541 5.328719 5.212412 5.508008 26 C 3.259608 2.525758 1.516948 2.515474 3.006577 27 C 3.943451 3.625348 2.523351 3.559701 3.579294 28 C 4.531455 4.763600 3.792511 4.700384 4.584069 29 C 4.582513 5.101994 4.331937 5.070119 5.086053 30 C 3.997503 4.386571 3.831889 4.401470 4.703024 31 C 3.290429 3.086998 2.547868 3.127869 3.706368 32 H 3.117407 4.442469 5.132788 6.640832 7.573795 33 H 1.077581 2.830802 3.658694 4.710732 5.873564 34 H 4.603858 2.599561 1.920294 2.527240 3.068581 35 H 4.668582 2.762352 2.159362 1.090498 2.156214 36 H 7.948900 5.591281 5.831113 4.937207 5.689528 37 H 8.607046 6.406920 6.778219 6.291636 7.028669 38 H 10.224470 8.199115 8.518508 8.249808 8.826506 39 H 9.038649 7.190292 6.928524 7.044347 7.142393 40 H 7.165389 5.052507 4.618472 4.582903 4.722901 41 H 4.418993 3.873270 2.715410 3.788719 3.673359 42 H 5.406028 6.148915 5.411201 6.114234 6.043628 43 H 4.481792 5.046255 4.675636 5.087281 5.452023 44 H 2.665259 1.087374 2.178343 2.673542 4.141049 45 H 3.283881 1.087797 2.157249 2.833822 4.199335 46 H 6.142482 4.161619 2.760317 2.154089 1.087939 47 H 6.760149 4.691458 3.500071 2.167307 1.088796 48 H 5.807278 4.235993 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718652 6.598850 5.687406 0.000000 20 C 3.585557 2.530009 1.466034 4.221482 0.000000 21 C 4.709603 3.022226 2.496051 3.710361 1.397613 22 C 5.960954 4.396479 3.763631 2.447625 2.416316 23 C 6.306993 5.195597 4.259284 1.428136 2.793349 24 C 5.522071 4.930384 3.751824 2.449278 2.415918 25 C 4.142019 3.752914 2.477637 3.712920 1.397101 26 C 3.835455 6.193561 5.732095 10.294074 6.750915 27 C 4.835446 7.200593 6.552167 10.588693 7.394053 28 C 6.077622 8.476375 7.895284 11.935724 8.770103 29 C 6.520182 8.906957 8.515509 12.945047 9.535678 30 C 5.821424 8.120842 7.908249 12.713384 9.053188 31 C 4.491697 6.768299 6.556199 11.450771 7.717598 32 H 7.019747 8.422520 7.637432 9.956761 7.914768 33 H 5.498895 7.237797 7.041673 11.446332 8.022473 34 H 2.529527 4.276040 3.264162 7.120489 3.851947 35 H 2.116087 4.252485 4.323018 9.779633 5.689176 36 H 3.481332 1.075997 2.203986 6.591127 2.927951 37 H 4.814703 2.731862 2.718727 4.574225 2.152967 38 H 6.848460 5.060187 4.636393 2.663074 3.397057 39 H 6.161838 5.866956 4.619033 2.666450 3.396344 40 H 3.756436 4.016533 2.671390 4.586374 2.141196 41 H 4.860429 7.124753 6.299122 9.863634 6.960387 42 H 7.577934 9.966661 9.588025 13.970048 10.605073 43 H 6.462002 8.660906 8.591089 13.577648 9.806498 44 H 3.060607 4.679176 4.609115 9.551245 5.750763 45 H 2.612806 3.914405 3.434867 7.857963 4.297213 46 H 2.746476 4.795072 4.156557 8.493038 5.033098 47 H 2.700466 4.527335 4.398602 9.380618 5.563029 48 H 3.426835 5.714407 5.382097 10.168031 6.486033 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006715 9.053883 9.029213 7.937261 6.724686 27 C 8.714699 9.636470 9.416523 8.208719 7.112201 28 C 10.091513 11.018849 10.782769 9.556898 8.479011 29 C 10.813079 11.837580 11.731424 10.566280 9.411067 30 C 10.258618 11.376330 11.430803 10.364248 9.128766 31 C 8.899544 10.035868 10.144035 9.126346 7.864613 32 H 8.766263 9.322876 9.097510 8.272144 7.647463 33 H 8.957843 10.007901 10.220166 9.410052 8.289011 34 H 5.171737 6.047481 5.879174 4.757089 3.587597 35 H 6.790266 8.055136 8.380815 7.520636 6.149035 36 H 2.920025 4.238643 5.259844 5.269686 4.275324 37 H 1.081307 2.128752 3.380930 3.860036 3.390232 38 H 2.142267 1.080353 2.148093 3.394236 3.860716 39 H 3.859347 3.394564 2.147284 1.080394 2.142608 40 H 3.382827 3.860287 3.387271 2.139819 1.079923 41 H 8.304941 9.114517 8.760843 7.496317 6.497341 42 H 11.888731 12.904878 12.773581 11.589036 10.452536 43 H 10.959291 12.127308 12.268055 11.252482 9.987168 44 H 6.678097 7.855353 8.218757 7.485565 6.241752 45 H 5.251051 6.310019 6.565173 5.828731 4.665891 46 H 6.391712 7.365647 7.231963 6.067427 4.845319 47 H 6.770600 7.910665 8.043920 7.063574 5.760978 48 H 7.795477 8.883894 8.868151 7.746156 6.474194 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423806 1.382614 0.000000 30 C 2.436440 2.783111 2.378410 1.387517 0.000000 31 C 1.389479 2.373342 2.712962 2.384857 1.379957 32 H 5.219377 5.217167 5.837656 6.421849 6.416990 33 H 3.299387 4.156696 4.572609 4.310247 3.475522 34 H 3.183461 3.589359 4.971582 5.853326 5.616079 35 H 2.703269 3.936446 4.873791 4.939442 4.025444 36 H 7.237588 8.269571 9.538235 9.933414 9.099135 37 H 8.289500 9.135563 10.493397 11.097883 10.419947 38 H 10.022306 10.652037 12.034724 12.820190 12.310156 39 H 8.176291 8.266919 9.568603 10.673199 10.610427 40 H 5.921105 6.188404 7.535820 8.523249 8.337652 41 H 2.139500 1.078136 2.143345 3.396534 3.861144 42 H 3.894344 3.393713 2.137986 1.079633 2.159455 43 H 3.399035 3.862465 3.373383 2.160340 1.079989 44 H 2.875977 4.168975 5.145560 5.204556 4.236071 45 H 3.446103 4.434940 5.672221 6.126188 5.453384 46 H 3.356486 3.618678 4.725468 5.487685 5.321969 47 H 3.999980 4.622962 5.535497 5.919138 5.450330 48 H 2.664989 3.048433 3.806710 4.220477 3.951948 31 32 33 34 35 31 C 0.000000 32 H 5.841963 0.000000 33 H 2.878352 4.148060 0.000000 34 H 4.418748 5.252833 5.157693 0.000000 35 H 2.790459 7.032575 4.431208 3.528525 0.000000 36 H 7.750789 9.266457 8.091031 5.310265 5.194024 37 H 9.043783 9.166937 9.002265 5.702557 6.803435 38 H 10.955886 10.101588 10.795713 7.067894 8.924623 39 H 9.443331 8.329736 9.800507 5.026515 8.055906 40 H 7.130444 7.186682 7.784751 2.795169 5.600145 41 H 3.357011 5.088602 4.841972 3.146001 4.416487 42 H 3.376704 7.120339 5.082443 6.901676 5.937986 43 H 2.127786 7.110502 3.742434 6.533516 4.513878 44 H 2.948573 5.147009 2.581303 3.520615 2.464779 45 H 4.132125 4.646112 3.732557 2.361623 3.245282 46 H 4.347516 7.416426 6.336834 2.607535 3.053050 47 H 4.501479 8.586356 6.694004 3.903190 2.518047 48 H 3.199118 7.636100 5.733052 3.698613 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700324 2.456137 0.000000 39 H 6.281165 4.940365 4.283842 0.000000 40 H 4.740897 4.280254 4.940611 2.472531 0.000000 41 H 8.198207 8.838701 10.154479 7.450110 5.522668 42 H 10.988252 12.176644 13.891993 11.657947 9.545083 43 H 9.585856 11.034327 13.026389 11.553241 9.242462 44 H 5.546355 6.652801 8.645508 8.045765 5.849766 45 H 4.817999 5.401878 7.141764 6.379145 4.346097 46 H 5.810446 6.836012 8.392501 6.285652 3.953960 47 H 5.427312 6.972961 8.846565 7.466439 5.083512 48 H 6.717015 8.086100 9.876463 7.999788 5.623595 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940527 2.521893 0.000000 44 H 4.625735 6.213781 4.689124 0.000000 45 H 4.473068 7.183191 6.118070 1.769818 0.000000 46 H 3.387626 6.440866 6.184012 4.647808 4.310889 47 H 4.739933 6.824284 6.074707 4.784551 4.893281 48 H 3.332799 5.111122 4.706352 4.428242 4.766205 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118701901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720676017 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000101 -0.000037 0.000023 Rot= 1.000000 0.000001 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000296 -0.000001440 -0.000001611 2 9 -0.000000112 -0.000000703 -0.000000742 3 9 0.000002576 0.000001663 0.000001002 4 8 0.000000598 0.000000377 0.000001488 5 7 -0.000002062 0.000000870 0.000000516 6 7 -0.000001050 0.000001251 0.000002319 7 7 -0.000002505 0.000001021 0.000001728 8 7 -0.000000299 -0.000001101 -0.000000306 9 7 -0.000001332 -0.000000092 0.000001315 10 6 -0.000001332 0.000000685 0.000001239 11 6 -0.000000008 0.000000408 0.000000745 12 6 -0.000000605 -0.000000320 0.000000085 13 6 0.000000074 0.000000041 -0.000001003 14 6 0.000000769 -0.000000564 -0.000000971 15 6 0.000001601 0.000000454 -0.000000783 16 6 -0.000000438 -0.000000762 -0.000001187 17 6 -0.000000973 -0.000001829 -0.000001554 18 6 -0.000000189 -0.000000549 -0.000000451 19 6 -0.000000386 0.000000945 0.000000302 20 6 -0.000000379 -0.000000704 -0.000000553 21 6 -0.000001320 -0.000000880 -0.000000919 22 6 -0.000001927 -0.000000486 -0.000000135 23 6 -0.000001138 -0.000000371 0.000000350 24 6 -0.000000471 0.000000315 0.000000019 25 6 -0.000000897 0.000000395 0.000000407 26 6 0.000000862 0.000000207 0.000000234 27 6 0.000001115 0.000001064 0.000000814 28 6 0.000001328 0.000001381 0.000000599 29 6 0.000001938 0.000000741 0.000000416 30 6 0.000001161 0.000000090 0.000000283 31 6 0.000001006 -0.000000472 -0.000000877 32 1 -0.000000936 0.000001827 0.000002459 33 1 -0.000001048 0.000000341 0.000000845 34 1 0.000000730 0.000000436 -0.000000836 35 1 0.000000621 -0.000001029 -0.000001168 36 1 -0.000001105 -0.000002026 -0.000001674 37 1 -0.000001733 -0.000001333 -0.000000818 38 1 -0.000001972 -0.000000916 0.000000082 39 1 0.000000464 0.000000563 0.000000651 40 1 0.000000567 0.000000272 -0.000000173 41 1 0.000001690 0.000001056 0.000000830 42 1 0.000002007 0.000000987 0.000000381 43 1 0.000000735 0.000000120 -0.000000441 44 1 -0.000000881 -0.000000231 -0.000000144 45 1 -0.000000780 -0.000000309 0.000000294 46 1 0.000002005 -0.000000187 -0.000000624 47 1 0.000001669 -0.000000951 -0.000001414 48 1 0.000002064 -0.000000257 -0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000001055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001198 RMS 0.000000246 Search for a local minimum. Step number 70 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= -3.32D-10 DEPred=-3.81D-10 R= 8.72D-01 Trust test= 8.72D-01 RLast= 4.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00156 0.00247 0.00292 0.00598 0.00645 Eigenvalues --- 0.00660 0.00784 0.00978 0.01350 0.01627 Eigenvalues --- 0.01695 0.01796 0.01878 0.02027 0.02096 Eigenvalues --- 0.02143 0.02155 0.02165 0.02172 0.02188 Eigenvalues --- 0.02204 0.02227 0.02234 0.02259 0.02288 Eigenvalues --- 0.02305 0.02342 0.02379 0.02420 0.02500 Eigenvalues --- 0.02544 0.03647 0.03872 0.04427 0.04679 Eigenvalues --- 0.04809 0.04913 0.05246 0.05492 0.05609 Eigenvalues --- 0.05641 0.05730 0.05874 0.06992 0.07317 Eigenvalues --- 0.08092 0.08568 0.08845 0.09326 0.12163 Eigenvalues --- 0.13982 0.14408 0.14967 0.15145 0.15470 Eigenvalues --- 0.15810 0.15889 0.15949 0.15964 0.16001 Eigenvalues --- 0.16040 0.16060 0.16094 0.16501 0.17550 Eigenvalues --- 0.18535 0.19470 0.19755 0.20927 0.22015 Eigenvalues --- 0.22238 0.22416 0.22531 0.22842 0.22997 Eigenvalues --- 0.23567 0.23838 0.24258 0.24840 0.25038 Eigenvalues --- 0.25137 0.25461 0.25871 0.26865 0.27223 Eigenvalues --- 0.28219 0.28578 0.29689 0.30359 0.32462 Eigenvalues --- 0.32987 0.34172 0.35548 0.35723 0.38205 Eigenvalues --- 0.38604 0.39480 0.39633 0.41213 0.42327 Eigenvalues --- 0.42803 0.43005 0.43808 0.45395 0.45941 Eigenvalues --- 0.46595 0.46788 0.46866 0.47224 0.47488 Eigenvalues --- 0.48148 0.48423 0.48801 0.49344 0.49970 Eigenvalues --- 0.50157 0.50326 0.51037 0.51507 0.52532 Eigenvalues --- 0.53598 0.54399 0.55824 0.57517 0.59579 Eigenvalues --- 0.60880 0.61705 0.63001 0.63383 0.63786 Eigenvalues --- 0.64692 0.65250 0.66652 0.67398 0.68899 Eigenvalues --- 0.77998 0.79365 1.38335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.37528029D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84680 0.15320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 -0.00000 -0.00000 -0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 -0.00000 0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13925 0.00000 -0.00000 0.00000 0.00000 3.13925 D100 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13457 -0.00000 0.00000 -0.00001 -0.00000 3.13456 D102 -0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 0.00000 -0.00000 0.00000 0.00000 -0.00496 D104 3.12659 0.00000 -0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 -0.00000 0.00001 0.00001 0.03258 D106 -3.13462 0.00000 -0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 -0.00000 -0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 -0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 -0.00000 0.00000 0.00000 3.12994 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13916 D120 -0.00296 0.00000 -0.00000 0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 -0.00000 0.00000 -0.00000 3.11709 D122 0.00082 0.00000 -0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 -0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 -0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.796315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905001 8.064257 6.675680 2 9 0 -1.752086 11.004202 3.035849 3 9 0 2.296316 9.258781 -0.100029 4 8 0 1.182295 8.323105 4.443769 5 7 0 1.088873 11.261549 5.002161 6 7 0 2.345383 11.047024 5.440345 7 7 0 2.230183 12.965967 4.247759 8 7 0 -0.469180 7.321268 6.504810 9 7 0 3.560781 4.031875 12.060180 10 6 0 2.985825 12.095757 4.963097 11 6 0 1.043370 12.403343 4.290511 12 6 0 0.041207 10.303145 5.229385 13 6 0 0.060699 9.131445 4.219259 14 6 0 -1.251244 8.299386 4.378404 15 6 0 -1.236370 7.070980 3.468120 16 6 0 -1.416652 7.872526 5.805723 17 6 0 -2.172768 7.350924 8.051043 18 6 0 -0.872590 7.022494 7.785897 19 6 0 2.813056 4.542582 11.337326 20 6 0 0.073904 6.393681 8.712179 21 6 0 -0.174367 6.353303 10.086971 22 6 0 0.717537 5.746421 10.949449 23 6 0 1.888257 5.170116 10.448212 24 6 0 2.150205 5.213605 9.076944 25 6 0 1.249509 5.820117 8.221398 26 6 0 0.169079 9.642183 2.794995 27 6 0 1.207092 9.216997 1.972982 28 6 0 1.289289 9.684015 0.674070 29 6 0 0.369480 10.570371 0.144971 30 6 0 -0.666692 11.007044 0.957909 31 6 0 -0.744666 10.537904 2.253327 32 1 0 4.037243 12.242214 5.144321 33 1 0 0.133762 12.770101 3.844101 34 1 0 1.064417 7.914943 5.314802 35 1 0 -2.087821 8.945209 4.109638 36 1 0 -2.732580 7.191853 8.956071 37 1 0 -1.064071 6.817142 10.490090 38 1 0 0.522149 5.721121 12.011686 39 1 0 3.056768 4.769717 8.691768 40 1 0 1.444457 5.849721 7.159629 41 1 0 1.945714 8.532840 2.358656 42 1 0 0.472467 10.911532 -0.874151 43 1 0 -1.409202 11.707134 0.604459 44 1 0 -0.910993 10.826168 5.183066 45 1 0 0.174135 9.901055 6.231361 46 1 0 -0.369857 6.455002 3.699069 47 1 0 -2.138625 6.477999 3.608783 48 1 0 -1.178048 7.372889 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818803 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664163 4.216765 4.771020 0.000000 5 N 5.382785 3.464629 5.612605 2.992487 0.000000 6 N 6.163562 4.751072 5.822024 3.125008 1.347904 7 N 7.502778 4.601708 5.714093 4.763681 2.185579 8 N 2.552342 5.219535 7.417940 2.824702 4.495698 9 N 9.330556 12.580876 13.296244 9.059888 10.401642 10 C 7.340828 5.230064 5.844579 4.213706 2.072645 11 C 6.332957 3.368434 5.543914 4.085478 1.346184 12 C 3.972975 2.918729 5.880380 2.416575 1.437975 13 C 3.996032 2.862494 4.865229 1.400641 2.491469 14 C 2.840365 3.060935 5.793270 2.434532 3.826176 15 C 3.749582 3.990370 5.477046 2.893034 5.031987 16 C 1.734580 4.194295 7.112366 2.968580 4.290552 17 C 1.713660 6.218969 9.489605 5.021356 5.935231 18 C 2.539399 6.260229 8.788104 4.133275 5.437472 19 C 8.174919 11.467675 12.382352 8.029500 9.394234 20 C 3.976433 7.537365 9.529057 4.813578 6.204074 21 C 4.692615 8.592926 10.877548 6.129142 7.179272 22 C 6.063023 9.816739 11.701290 7.012787 8.119407 23 C 6.751546 10.110973 11.320296 6.818582 8.209997 24 C 6.280716 9.233294 10.030037 5.663228 7.369390 25 C 4.968436 7.923019 9.064567 4.532102 6.324434 26 C 5.196108 2.367273 3.612934 2.342014 2.887897 27 C 6.352439 3.616700 2.342121 2.627631 3.656513 28 C 7.499001 4.070732 1.339461 4.009259 4.610982 29 C 7.723535 3.611985 2.343712 4.918387 4.958583 30 C 6.809033 2.344339 3.599315 4.772158 4.416192 31 C 5.508465 1.358186 4.052408 3.662861 3.382545 32 H 8.245917 6.284478 6.279722 4.899074 3.110435 33 H 6.276695 2.707045 5.706327 4.608123 2.128161 34 H 4.198876 4.761285 5.713482 0.969119 3.361267 35 H 2.833449 2.346315 6.086073 3.345492 4.031552 36 H 2.447652 7.109458 10.562904 6.080037 6.841004 37 H 4.415206 8.577327 11.375607 6.623601 7.382770 38 H 6.760814 10.660616 12.741914 8.029912 8.952707 39 H 7.103611 9.694499 9.900793 5.846855 7.722027 40 H 4.904708 7.334311 8.065357 3.682696 5.836865 41 H 6.510430 4.498883 2.587478 2.230357 3.894631 42 H 8.747240 4.499481 2.580169 5.956852 5.918911 43 H 7.236553 2.554084 4.496843 5.736533 5.077274 44 H 3.719156 2.312935 6.376098 3.345704 2.054689 45 H 3.612801 3.890830 6.708403 2.588783 2.049054 46 H 4.228105 4.800588 5.422435 2.540387 5.189300 47 H 3.536864 4.578666 6.415352 3.889747 5.936379 48 H 4.640891 3.726985 4.690211 3.248683 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651577 0.000000 9 N 9.721714 11.942463 7.610704 0.000000 10 C 1.318245 1.356455 6.091772 10.757571 0.000000 11 C 2.203850 1.314115 5.746166 11.695580 2.078488 12 C 2.430450 3.584108 3.283108 9.918467 3.457621 13 C 3.221843 4.405795 2.963318 9.986802 4.230461 14 C 4.648974 5.823605 2.467781 10.018828 5.719007 15 C 5.703293 6.883001 3.142087 10.299141 6.731290 16 C 4.935975 6.455215 1.300119 8.868126 6.158530 17 C 6.394575 8.085769 2.300854 7.743569 7.658977 18 C 5.661608 7.580929 1.375932 6.846026 6.970907 19 C 8.792092 11.025204 6.468954 1.158634 9.884892 20 C 6.125204 8.232590 2.455165 5.380107 7.419472 21 C 7.069038 9.143609 3.722331 4.820156 8.319655 22 C 7.816426 9.966072 4.862433 3.501061 9.016407 23 C 7.734711 9.966837 5.073005 2.586768 8.902564 24 C 6.876898 9.133813 4.233119 3.505125 8.061390 25 C 6.021275 8.234968 2.855525 4.824524 7.281138 26 C 3.702399 4.172076 4.422302 11.350015 4.319114 27 C 4.082561 4.502899 5.190486 11.583475 4.515743 28 C 5.068580 4.942444 6.532406 12.913166 5.204853 29 C 5.672070 5.102349 7.190798 13.960964 5.690905 30 C 5.400595 4.801289 6.662737 13.776245 5.528807 31 C 4.468187 4.327005 5.338329 12.531547 4.866860 32 H 2.092487 2.143154 6.809883 10.745501 1.076928 33 H 3.226183 2.143894 6.093661 12.474174 3.137062 34 H 3.386233 5.292489 2.029899 8.173749 4.614619 35 H 5.083474 5.901757 3.315726 10.920562 6.032928 36 H 7.280686 8.951961 3.338923 7.695930 8.525976 37 H 7.417292 9.360922 4.060849 5.622468 8.649455 38 H 8.652859 10.755638 5.819698 3.476950 9.817754 39 H 7.105098 9.360074 4.870884 3.484915 8.220637 40 H 5.547934 7.728992 2.501248 5.639042 6.798053 41 H 3.997207 4.827241 4.948759 10.816039 4.534239 42 H 6.587794 5.791738 8.259889 14.972117 6.464737 43 H 6.157796 5.301266 7.411722 14.657554 6.202018 44 H 3.273982 3.914144 3.771808 10.651473 4.104318 45 H 2.579393 4.189952 2.672813 8.938219 3.785605 46 H 5.611706 7.032350 2.938106 9.551421 6.684047 47 H 6.658599 7.847834 3.447481 10.482980 7.723558 48 H 5.917152 6.798895 4.142327 11.246176 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892305 2.506853 1.498936 2.477774 17 C 7.071922 4.645325 4.779246 3.903468 4.685978 18 C 6.696429 4.258339 4.247305 3.658530 4.333346 19 C 10.704249 8.841616 8.905055 8.891496 9.204078 20 C 7.523766 5.235918 5.261355 4.916232 5.447541 21 C 8.466689 6.264493 6.496412 6.126553 6.741817 22 C 9.421371 7.344405 7.562095 7.319315 7.844903 23 C 9.536808 7.549552 7.604732 7.516074 7.880245 24 C 8.707891 6.719747 6.581231 6.570250 6.810113 25 C 7.670282 5.523557 5.328722 5.212403 5.507986 26 C 3.259595 2.525763 1.516947 2.515473 3.006571 27 C 3.943418 3.625350 2.523350 3.559702 3.579292 28 C 4.531431 4.763605 3.792511 4.700382 4.584062 29 C 4.582512 5.102004 4.331937 5.070116 5.086041 30 C 3.997524 4.386582 3.831889 4.401465 4.703008 31 C 3.290449 3.087010 2.547868 3.127865 3.706354 32 H 3.117408 4.442469 5.132790 6.640830 7.573791 33 H 1.077581 2.830804 3.658675 4.710734 5.873551 34 H 4.603841 2.599570 1.920297 2.527236 3.068571 35 H 4.668593 2.762351 2.159361 1.090497 2.156212 36 H 7.948892 5.591263 5.831107 4.937208 5.689539 37 H 8.607075 6.406940 6.778231 6.291644 7.028668 38 H 10.224496 8.199138 8.518519 8.249811 8.826496 39 H 9.038644 7.190309 6.928523 7.044334 7.142363 40 H 7.165380 5.052518 4.618470 4.582889 4.722874 41 H 4.418946 3.873269 2.715411 3.788723 3.673364 42 H 5.406030 6.148925 5.411201 6.114231 6.043615 43 H 4.481830 5.046268 4.675636 5.087274 5.452004 44 H 2.665271 1.087374 2.178347 2.673551 4.141056 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142457 4.161617 2.760313 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801834 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598855 5.687406 0.000000 20 C 3.585558 2.530010 1.466034 4.221483 0.000000 21 C 4.709607 3.022228 2.496052 3.710362 1.397613 22 C 5.960956 4.396482 3.763632 2.447626 2.416317 23 C 6.306992 5.195601 4.259284 1.428137 2.793349 24 C 5.522066 4.930386 3.751822 2.449279 2.415918 25 C 4.142014 3.752916 2.477635 3.712920 1.397101 26 C 3.835455 6.193558 5.732098 10.294074 6.750918 27 C 4.835446 7.200590 6.552167 10.588683 7.394052 28 C 6.077621 8.476372 7.895283 11.935712 8.770101 29 C 6.520180 8.906954 8.515510 12.945042 9.535678 30 C 5.821421 8.120839 7.908252 12.713387 9.053193 31 C 4.491695 6.768296 6.556204 11.450778 7.717605 32 H 7.019729 8.422470 7.637399 9.956721 7.914734 33 H 5.498908 7.237812 7.041696 11.446358 8.022500 34 H 2.529526 4.276037 3.264164 7.120488 3.851951 35 H 2.116087 4.252485 4.323020 9.779631 5.689177 36 H 3.481332 1.075997 2.203986 6.591136 2.927953 37 H 4.814711 2.731865 2.718730 4.574226 2.152968 38 H 6.848465 5.060191 4.636396 2.663075 3.397059 39 H 6.161831 5.866959 4.619032 2.666451 3.396345 40 H 3.756427 4.016535 2.671388 4.586374 2.141197 41 H 4.860431 7.124752 6.299121 9.863618 6.960383 42 H 7.577932 9.966659 9.588025 13.970041 10.605072 43 H 6.461999 8.660902 8.591092 13.577655 9.806504 44 H 3.060620 4.679176 4.609137 9.551278 5.750792 45 H 2.612795 3.914379 3.434869 7.857990 4.297229 46 H 2.746479 4.795086 4.156556 8.493012 5.033087 47 H 2.700463 4.527344 4.398591 9.380584 5.563007 48 H 3.426836 5.714414 5.382094 10.168011 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006723 9.053888 9.029213 7.937257 6.724684 27 C 8.714699 9.636468 9.416515 8.208708 7.112193 28 C 10.091514 11.018846 10.782760 9.556884 8.479001 29 C 10.813085 11.837583 11.731420 10.566270 9.411059 30 C 10.258629 11.376340 11.430807 10.364245 9.128763 31 C 8.899557 10.035880 10.144042 9.126346 7.864612 32 H 8.766226 9.322837 9.097471 8.272109 7.647431 33 H 8.957883 10.007939 10.220192 9.410065 8.289023 34 H 5.171741 6.047484 5.879174 4.757087 3.587597 35 H 6.790272 8.055141 8.380814 7.520630 6.149028 36 H 2.920026 4.238648 5.259851 5.269693 4.275329 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304938 9.114510 8.760830 7.496302 6.497331 42 H 11.888736 12.904881 12.773576 11.589024 10.452527 43 H 10.959305 12.127323 12.268062 11.252481 9.987166 44 H 6.678131 7.855388 8.218789 7.485592 6.241777 45 H 5.251069 6.310041 6.565198 5.828755 4.665911 46 H 6.391703 7.365632 7.231940 6.067399 4.845296 47 H 6.770583 7.910642 8.043888 7.063537 5.760945 48 H 7.795471 8.883883 8.868133 7.746133 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219405 5.217192 5.837704 6.421919 6.417063 33 H 3.299355 4.156642 4.572556 4.310213 3.475515 34 H 3.183460 3.589354 4.971577 5.853323 5.616079 35 H 2.703268 3.936448 4.873791 4.939440 4.025440 36 H 7.237583 8.269568 9.538231 9.933411 9.099130 37 H 8.289512 9.135568 10.493404 11.097895 10.419965 38 H 10.022315 10.652036 12.034724 12.820198 12.310171 39 H 8.176283 8.266903 9.568584 10.673183 10.610419 40 H 5.921097 6.188391 7.535805 8.523235 8.337641 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875980 4.168974 5.145561 5.204560 4.236077 45 H 3.446107 4.434944 5.672227 6.126197 5.453394 46 H 3.356475 3.618668 4.725454 5.487667 5.321950 47 H 3.999976 4.622962 5.535492 5.919129 5.450318 48 H 2.664985 3.048436 3.806706 4.220464 3.951928 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878350 4.148060 0.000000 34 H 4.418749 5.252813 5.157678 0.000000 35 H 2.790454 7.032584 4.431224 3.528523 0.000000 36 H 7.750783 9.266396 8.091045 5.310262 5.194024 37 H 9.043802 9.166901 9.002317 5.702563 6.803448 38 H 10.955903 10.101547 10.795760 7.067897 8.924632 39 H 9.443327 8.329702 9.800510 5.026511 8.055896 40 H 7.130436 7.186653 7.784749 2.795167 5.600132 41 H 3.357011 5.088604 4.841911 3.145995 4.416491 42 H 3.376704 7.120419 5.082411 6.901673 5.937984 43 H 2.127786 7.110586 3.742448 6.533517 4.513872 44 H 2.948581 5.147012 2.581321 3.520629 2.464787 45 H 4.132134 4.646105 3.732569 2.361635 3.245273 46 H 4.347499 7.416409 6.336809 2.607521 3.053048 47 H 4.501468 8.586350 6.694002 3.903176 2.518048 48 H 3.199100 7.636112 5.733034 3.698608 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297290 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281174 4.940367 4.283844 0.000000 40 H 4.740903 4.280256 4.940613 2.472531 0.000000 41 H 8.198205 8.838702 10.154472 7.450091 5.522656 42 H 10.988248 12.176656 13.891999 11.657930 9.545067 43 H 9.585850 11.034349 13.026409 11.553235 9.242452 44 H 5.546350 6.652836 8.645546 8.045789 5.849784 45 H 4.817968 5.401893 7.141787 6.379170 4.346114 46 H 5.810463 6.836011 8.392489 6.285618 3.953932 47 H 5.427326 6.972953 8.846546 7.466397 5.083475 48 H 6.717024 8.086101 9.876456 7.999760 5.623572 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213785 4.689132 0.000000 45 H 4.473070 7.183201 6.118081 1.769820 0.000000 46 H 3.387623 6.440847 6.183991 4.647813 4.310884 47 H 4.739938 6.824273 6.074692 4.784561 4.893270 48 H 3.332811 5.111108 4.706329 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115820806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717794967 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000039 0.000009 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000626 -0.000001681 -0.000001739 2 9 0.000000206 -0.000000655 -0.000000521 3 9 0.000002503 0.000001702 0.000001017 4 8 0.000000684 0.000000530 0.000000373 5 7 -0.000000807 0.000000356 0.000000871 6 7 -0.000000969 0.000000654 0.000001189 7 7 -0.000001266 0.000001102 0.000001596 8 7 0.000000073 -0.000000620 -0.000000428 9 7 -0.000001193 0.000000493 0.000000832 10 6 -0.000001716 0.000001367 0.000001965 11 6 -0.000001176 0.000000633 0.000000855 12 6 -0.000000837 -0.000000121 0.000000058 13 6 0.000000323 0.000000090 0.000000096 14 6 0.000000621 -0.000000315 -0.000000915 15 6 0.000001493 -0.000000471 -0.000000995 16 6 0.000000401 -0.000000914 -0.000000710 17 6 -0.000000706 -0.000001533 -0.000001463 18 6 -0.000000382 -0.000000736 -0.000001051 19 6 -0.000001313 0.000000298 0.000000666 20 6 -0.000000653 -0.000000551 -0.000000462 21 6 -0.000001206 -0.000000938 -0.000000512 22 6 -0.000001235 -0.000000749 -0.000000332 23 6 -0.000000958 -0.000000023 0.000000196 24 6 -0.000000225 0.000000246 0.000000650 25 6 -0.000000135 -0.000000027 -0.000000038 26 6 0.000000643 0.000000467 0.000000229 27 6 0.000001547 0.000000798 0.000000575 28 6 0.000001799 0.000001184 0.000000602 29 6 0.000001739 0.000000863 0.000000242 30 6 0.000001076 0.000000192 -0.000000138 31 6 0.000000591 0.000000104 -0.000000139 32 1 -0.000001605 0.000001696 0.000002362 33 1 -0.000001152 0.000000127 0.000000462 34 1 0.000000306 0.000000311 0.000000233 35 1 0.000000433 -0.000000856 -0.000001137 36 1 -0.000001169 -0.000001911 -0.000001659 37 1 -0.000001753 -0.000001387 -0.000000976 38 1 -0.000001991 -0.000000879 -0.000000419 39 1 -0.000000017 0.000000775 0.000000778 40 1 0.000000339 0.000000242 0.000000160 41 1 0.000001496 0.000001201 0.000000774 42 1 0.000002038 0.000000982 0.000000439 43 1 0.000000978 -0.000000083 -0.000000322 44 1 -0.000000984 -0.000000586 -0.000000336 45 1 -0.000000993 -0.000000197 0.000000095 46 1 0.000001843 -0.000000110 -0.000000647 47 1 0.000001903 -0.000000816 -0.000001541 48 1 0.000002032 -0.000000255 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002503 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000083 Search for a local minimum. Step number 71 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= 1.05D-11 DEPred=-7.80D-11 R=-1.34D-01 Trust test=-1.34D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00059 0.00212 0.00297 0.00356 0.00634 Eigenvalues --- 0.00678 0.00803 0.00998 0.01531 0.01580 Eigenvalues --- 0.01722 0.01804 0.01864 0.01987 0.02108 Eigenvalues --- 0.02137 0.02153 0.02161 0.02170 0.02178 Eigenvalues --- 0.02196 0.02236 0.02239 0.02260 0.02296 Eigenvalues --- 0.02302 0.02341 0.02347 0.02426 0.02486 Eigenvalues --- 0.02541 0.03209 0.03952 0.04244 0.04669 Eigenvalues --- 0.04782 0.05018 0.05292 0.05550 0.05572 Eigenvalues --- 0.05634 0.05729 0.05844 0.06822 0.06894 Eigenvalues --- 0.08127 0.08834 0.08851 0.09388 0.12246 Eigenvalues --- 0.13892 0.14627 0.15040 0.15295 0.15470 Eigenvalues --- 0.15824 0.15915 0.15946 0.15980 0.16000 Eigenvalues --- 0.16041 0.16059 0.16112 0.16845 0.17485 Eigenvalues --- 0.18634 0.19481 0.19786 0.21109 0.22017 Eigenvalues --- 0.22349 0.22414 0.22682 0.22906 0.23478 Eigenvalues --- 0.23592 0.23937 0.24182 0.24840 0.25042 Eigenvalues --- 0.25185 0.25337 0.25889 0.26567 0.27394 Eigenvalues --- 0.28455 0.28632 0.30098 0.30544 0.32169 Eigenvalues --- 0.32907 0.35325 0.35878 0.37295 0.38077 Eigenvalues --- 0.38560 0.39945 0.40112 0.41524 0.42639 Eigenvalues --- 0.43139 0.43411 0.44247 0.45756 0.45969 Eigenvalues --- 0.46320 0.46894 0.47053 0.47498 0.48070 Eigenvalues --- 0.48399 0.48632 0.49278 0.49715 0.50416 Eigenvalues --- 0.50614 0.50740 0.51411 0.51973 0.53403 Eigenvalues --- 0.54357 0.55534 0.56610 0.58081 0.59706 Eigenvalues --- 0.60265 0.61820 0.63183 0.63433 0.64174 Eigenvalues --- 0.65141 0.66502 0.66821 0.68135 0.68951 Eigenvalues --- 0.77927 0.79447 1.38557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.27664215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.90359030D-04 Quartic linear search produced a step of -0.66650. Iteration 1 RMS(Cart)= 0.00008403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.23835 -0.00000 0.00000 -0.00001 -0.00001 3.23834 R3 2.56660 -0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 -0.00000 -0.00000 0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00001 -0.00000 2.54391 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49113 R11 2.56333 -0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48331 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 0.00001 0.00001 2.60014 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00001 -0.00001 2.95114 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 -0.00000 -0.00000 -0.00000 2.58321 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61239 R41 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91597 A4 2.11967 -0.00000 0.00000 -0.00001 -0.00001 2.11966 A5 2.24492 -0.00000 -0.00000 0.00001 0.00001 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 -0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 0.00001 0.00001 1.97406 A16 1.88671 0.00000 -0.00000 0.00001 0.00001 1.88672 A17 1.87851 0.00000 0.00000 -0.00001 -0.00001 1.87850 A18 1.92570 -0.00000 -0.00000 0.00001 0.00001 1.92571 A19 1.89643 0.00000 0.00000 -0.00001 -0.00001 1.89642 A20 1.90079 0.00000 -0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 -0.00001 -0.00001 1.92038 A22 1.92719 -0.00000 -0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90327 A25 1.93791 -0.00000 -0.00000 0.00001 0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91250 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 -0.00000 0.00001 0.00000 1.91928 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91685 -0.00000 -0.00000 -0.00000 -0.00000 1.91684 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 -0.00000 -0.00000 1.89513 A33 1.91373 0.00000 -0.00000 -0.00000 -0.00000 1.91372 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 0.00000 0.00000 1.89587 A39 1.98503 0.00000 0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 -0.00000 -0.00000 -0.00001 -0.00001 2.14215 A41 2.15597 0.00000 0.00000 0.00001 0.00001 2.15599 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 -0.00000 0.00001 0.00001 2.11099 A44 2.24270 0.00000 -0.00000 -0.00001 -0.00001 2.24269 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 -0.00000 -0.00000 -0.00001 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 -0.00000 0.00000 0.00000 2.07507 A51 2.10858 -0.00000 -0.00000 0.00000 0.00000 2.10858 A52 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07947 A54 2.09217 0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 -0.00000 0.00000 0.00000 2.10306 A56 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 0.00000 -0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10709 A64 2.07833 0.00000 -0.00000 0.00000 0.00000 2.07834 A65 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 -0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 -0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 -0.00000 0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 -0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10554 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 0.00000 0.00000 2.09480 A77 2.12333 0.00000 -0.00000 -0.00000 -0.00000 2.12332 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 0.00000 -0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 -0.00000 -0.00000 0.00000 -0.00000 2.15071 A84 3.14442 -0.00000 -0.00001 0.00002 0.00001 3.14444 A85 3.14251 -0.00000 -0.00000 -0.00000 -0.00001 3.14250 D1 -0.00065 0.00000 0.00000 -0.00004 -0.00004 -0.00068 D2 3.13545 0.00000 -0.00000 -0.00002 -0.00002 3.13543 D3 0.00628 -0.00000 -0.00000 0.00003 0.00003 0.00631 D4 -3.10944 -0.00000 -0.00000 0.00002 0.00002 -3.10942 D5 1.14841 0.00000 -0.00001 -0.00003 -0.00004 1.14837 D6 -0.95341 0.00000 -0.00001 -0.00002 -0.00004 -0.95345 D7 -3.03071 -0.00000 -0.00001 -0.00003 -0.00004 -3.03075 D8 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07641 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-0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 -0.00001 -0.00001 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00001 -0.00001 -0.00297 D121 3.11709 -0.00000 0.00000 -0.00001 -0.00001 3.11707 D122 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00001 -0.00001 -0.01926 D124 -3.13552 0.00000 -0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-5.867207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905022 8.064135 6.675613 2 9 0 -1.752041 11.004224 3.035924 3 9 0 2.296273 9.258841 -0.100089 4 8 0 1.182308 8.323029 4.443693 5 7 0 1.088924 11.261497 5.002144 6 7 0 2.345464 11.046971 5.440243 7 7 0 2.230140 12.966011 4.247820 8 7 0 -0.469149 7.321301 6.504812 9 7 0 3.560738 4.031961 12.060280 10 6 0 2.985848 12.095765 4.963048 11 6 0 1.043347 12.403348 4.290594 12 6 0 0.041287 10.303066 5.229397 13 6 0 0.060725 9.131400 4.219232 14 6 0 -1.251231 8.299373 4.378382 15 6 0 -1.236402 7.070978 3.468080 16 6 0 -1.416636 7.872492 5.805696 17 6 0 -2.172802 7.350805 8.050980 18 6 0 -0.872591 7.022471 7.785879 19 6 0 2.813030 4.542662 11.337405 20 6 0 0.073902 6.393690 8.712182 21 6 0 -0.174356 6.353397 10.086979 22 6 0 0.717537 5.746535 10.949483 23 6 0 1.888239 5.170173 10.448266 24 6 0 2.150178 5.213584 9.076991 25 6 0 1.249489 5.820073 8.221420 26 6 0 0.169090 9.642180 2.794983 27 6 0 1.207083 9.217007 1.972939 28 6 0 1.289261 9.684061 0.674038 29 6 0 0.369451 10.570438 0.144981 30 6 0 -0.666699 11.007101 0.957953 31 6 0 -0.744653 10.537928 2.253359 32 1 0 4.037272 12.242239 5.144226 33 1 0 0.133703 12.770115 3.844267 34 1 0 1.064454 7.914876 5.314729 35 1 0 -2.087793 8.945222 4.109637 36 1 0 -2.732633 7.191668 8.955982 37 1 0 -1.064044 6.817284 10.490075 38 1 0 0.522156 5.721291 12.011722 39 1 0 3.056725 4.769648 8.691831 40 1 0 1.444428 5.849613 7.159647 41 1 0 1.945705 8.532829 2.358575 42 1 0 0.472414 10.911623 -0.874134 43 1 0 -1.409210 11.707210 0.604539 44 1 0 -0.910925 10.826072 5.183181 45 1 0 0.174305 9.900933 6.231343 46 1 0 -0.369880 6.454995 3.698982 47 1 0 -2.138648 6.477995 3.608774 48 1 0 -1.178122 7.372901 2.423877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818800 0.000000 3 F 8.625018 5.410156 0.000000 4 O 4.664200 4.216756 4.771019 0.000000 5 N 5.382865 3.464577 5.612584 2.992521 0.000000 6 N 6.163688 4.751013 5.821951 3.125045 1.347904 7 N 7.502830 4.601637 5.714175 4.763780 2.185576 8 N 2.552343 5.219476 7.417974 2.824709 4.495637 9 N 9.330548 12.580822 13.296380 9.059944 10.401603 10 C 7.340931 5.229996 5.844571 4.213790 2.072643 11 C 6.332986 3.368374 5.543992 4.085555 1.346181 12 C 3.973046 2.918729 5.880374 2.416569 1.437977 13 C 3.996064 2.862484 4.865229 1.400641 2.491477 14 C 2.840358 3.060919 5.793278 2.434530 3.826172 15 C 3.749524 3.990372 5.477076 2.893027 5.031992 16 C 1.734582 4.194268 7.112381 2.968593 4.290558 17 C 1.713656 6.218947 9.489634 5.021404 5.935299 18 C 2.539395 6.260181 8.788148 4.133312 5.437469 19 C 8.174912 11.467618 12.382473 8.029551 9.394191 20 C 3.976429 7.537308 9.529121 4.813617 6.204047 21 C 4.692609 8.592827 10.877590 6.129165 7.179198 22 C 6.063017 9.816646 11.701356 7.012819 8.119334 23 C 6.751539 10.110916 11.320401 6.818631 8.209957 24 C 6.280710 9.233273 10.030167 5.663292 7.369389 25 C 4.968430 7.923003 9.064678 4.532165 6.324446 26 C 5.196123 2.367269 3.612935 2.342011 2.887879 27 C 6.352454 3.616697 2.342121 2.627629 3.656498 28 C 7.499005 4.070731 1.339462 4.009257 4.610958 29 C 7.723528 3.611986 2.343713 4.918385 4.958551 30 C 6.809022 2.344342 3.599316 4.772154 4.416154 31 C 5.508464 1.358186 4.052409 3.662857 3.382510 32 H 8.246039 6.284407 6.279696 4.899161 3.110434 33 H 6.276673 2.706995 5.706462 4.608195 2.128158 34 H 4.198932 4.761268 5.713482 0.969114 3.361277 35 H 2.833446 2.346291 6.086065 3.345486 4.031530 36 H 2.447652 7.109448 10.562932 6.080090 6.841100 37 H 4.415196 8.577190 11.375611 6.623602 7.382662 38 H 6.760809 10.660503 12.741967 8.029938 8.952615 39 H 7.103605 9.694507 9.900959 5.846933 7.722056 40 H 4.904704 7.334339 8.065496 3.682784 5.836925 41 H 6.510457 4.498880 2.587473 2.230361 3.894632 42 H 8.747225 4.499481 2.580174 5.956850 5.918880 43 H 7.236531 2.554085 4.496846 5.736528 5.077230 44 H 3.719150 2.312992 6.376149 3.345698 2.054694 45 H 3.612957 3.890857 6.708358 2.588734 2.049048 46 H 4.228074 4.800574 5.422441 2.540360 5.189297 47 H 3.536761 4.578687 6.415395 3.889729 5.936380 48 H 4.640824 3.726996 4.690266 3.248697 5.187306 6 7 8 9 10 6 N 0.000000 7 N 2.262275 0.000000 8 N 4.789152 6.651536 0.000000 9 N 9.721736 11.942457 7.610714 0.000000 10 C 1.318247 1.356457 6.091761 10.757608 0.000000 11 C 2.203851 1.314114 5.746096 11.695529 2.078487 12 C 2.430449 3.584111 3.283009 9.918379 3.457622 13 C 3.221849 4.405839 2.963293 9.986812 4.230492 14 C 4.648985 5.823616 2.467789 10.018853 5.719027 15 C 5.703307 6.883046 3.142146 10.299227 6.731330 16 C 4.936018 6.455222 1.300118 8.868131 6.158568 17 C 6.394710 8.085818 2.300856 7.743559 7.659088 18 C 5.661668 7.580928 1.375935 6.846026 6.970957 19 C 8.792109 11.025189 6.468963 1.158633 9.884921 20 C 6.125243 8.232575 2.455168 5.380107 7.419508 21 C 7.069037 9.143525 3.722319 4.820157 8.319636 22 C 7.816425 9.965997 4.862429 3.501060 9.016394 23 C 7.734734 9.966821 5.073013 2.586768 8.902594 24 C 6.876953 9.133861 4.233138 3.505128 8.061469 25 C 6.021343 8.235023 2.855546 4.824528 7.281225 26 C 3.702356 4.172111 4.422292 11.350047 4.319110 27 C 4.082508 4.502972 5.190504 11.583559 4.515751 28 C 5.068510 4.942506 6.532424 12.913262 5.204837 29 C 5.671993 5.102374 7.190799 13.961029 5.690863 30 C 5.400523 4.801274 6.662717 13.776265 5.528751 31 C 4.468129 4.326991 5.338300 12.531548 4.866817 32 H 2.092488 2.143156 6.809895 10.745583 1.076928 33 H 3.226182 2.143893 6.093563 12.474085 3.137061 34 H 3.386261 5.292550 2.029918 8.173795 4.614680 35 H 5.083466 5.901727 3.315719 10.920566 6.032915 36 H 7.280855 8.952036 3.338922 7.695903 8.526120 37 H 7.417264 9.360782 4.060820 5.622471 8.649394 38 H 8.652841 10.755527 5.819689 3.476948 9.817714 39 H 7.105174 9.360174 4.870911 3.484919 8.220757 40 H 5.548039 7.729114 2.501290 5.639046 6.798193 41 H 3.997173 4.827344 4.948799 10.816156 4.534280 42 H 6.587715 5.791763 8.259891 14.972193 6.464692 43 H 6.157721 5.301221 7.411689 14.657552 6.201944 44 H 3.273980 3.914145 3.771644 10.651300 4.104317 45 H 2.579374 4.189932 2.672699 8.938079 3.785582 46 H 5.611713 7.032400 2.938200 9.551552 6.684090 47 H 6.658610 7.847869 3.447525 10.483036 7.723592 48 H 5.917171 6.798963 4.142383 11.246286 6.789071 11 12 13 14 15 11 C 0.000000 12 C 2.509315 0.000000 13 C 3.417058 1.547130 0.000000 14 C 4.702703 2.531722 1.561675 0.000000 15 C 5.857299 3.896295 2.547961 1.528994 0.000000 16 C 5.373613 2.892291 2.506854 1.498937 2.477773 17 C 7.071938 4.645359 4.779273 3.903466 4.685949 18 C 6.696393 4.258295 4.247309 3.658536 4.333370 19 C 10.704191 8.841525 8.905059 8.891519 9.204160 20 C 7.523713 5.235845 5.261353 4.916242 5.447589 21 C 8.466569 6.264382 6.496385 6.126546 6.741861 22 C 9.421259 7.344295 7.562076 7.319317 7.844962 23 C 9.536749 7.549464 7.604735 7.516093 7.880319 24 C 8.707892 6.719689 6.581255 6.570283 6.810193 25 C 7.670293 5.523511 5.328748 5.212434 5.508054 26 C 3.259636 2.525763 1.516946 2.515472 3.006584 27 C 3.943489 3.625344 2.523350 3.559707 3.579316 28 C 4.531498 4.763602 3.792510 4.700385 4.584085 29 C 4.582554 5.102006 4.331935 5.070111 5.086056 30 C 3.997533 4.386588 3.831885 4.401454 4.703016 31 C 3.290451 3.087016 2.547864 3.127854 3.706359 32 H 3.117408 4.442470 5.132822 6.640857 7.573839 33 H 1.077580 2.830806 3.658712 4.710718 5.873574 34 H 4.603877 2.599539 1.920291 2.527248 3.068585 35 H 4.668557 2.762352 2.159353 1.090495 2.156212 36 H 7.948930 5.591321 5.831142 4.937205 5.689495 37 H 8.606903 6.406806 6.778180 6.291616 7.028691 38 H 10.224351 8.199014 8.518490 8.249806 8.826551 39 H 9.038692 7.190273 6.928567 7.044380 7.142453 40 H 7.165457 5.052515 4.618528 4.582940 4.722949 41 H 4.419035 3.873263 2.715415 3.788736 3.673392 42 H 5.406073 6.148928 5.411198 6.114223 6.043627 43 H 4.481813 5.046274 4.675629 5.087258 5.452006 44 H 2.665275 1.087373 2.178352 2.673522 4.141043 45 H 3.283874 1.087796 2.157238 2.833834 4.199329 46 H 6.142485 4.161595 2.760294 2.154088 1.087939 47 H 6.760162 4.691451 3.500066 2.167308 1.088795 48 H 5.807320 4.236009 2.801850 2.164205 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222531 1.366978 0.000000 19 C 7.718656 6.598847 5.687407 0.000000 20 C 3.585558 2.530008 1.466033 4.221483 0.000000 21 C 4.709596 3.022235 2.496048 3.710364 1.397613 22 C 5.960951 4.396484 3.763631 2.447628 2.416318 23 C 6.306995 5.195593 4.259284 1.428138 2.793349 24 C 5.522077 4.930373 3.751824 2.449281 2.415918 25 C 4.142025 3.752901 2.477636 3.712924 1.397100 26 C 3.835456 6.193574 5.732104 10.294099 6.750926 27 C 4.835457 7.200618 6.552198 10.588757 7.394093 28 C 6.077629 8.476392 7.895311 11.935796 8.770142 29 C 6.520177 8.906957 8.515518 12.945096 9.535696 30 C 5.821408 8.120830 7.908239 12.713399 9.053183 31 C 4.491682 6.768291 6.556186 11.450773 7.717586 32 H 7.019783 8.422610 7.637478 9.956793 7.914805 33 H 5.498861 7.237770 7.041616 11.446262 8.022405 34 H 2.529556 4.276104 3.264217 7.120531 3.851998 35 H 2.116086 4.252479 4.323013 9.779634 5.689171 36 H 3.481332 1.075995 2.203979 6.591114 2.927942 37 H 4.814685 2.731882 2.718720 4.574230 2.152965 38 H 6.848456 5.060198 4.636394 2.663075 3.397060 39 H 6.161849 5.866942 4.619035 2.666453 3.396345 40 H 3.756449 4.016517 2.671393 4.586377 2.141198 41 H 4.860456 7.124798 6.299175 9.863725 6.960452 42 H 7.577926 9.966657 9.588033 13.970105 10.605093 43 H 6.461977 8.660878 8.591064 13.577646 9.806477 44 H 3.060540 4.679111 4.609000 9.551102 5.750630 45 H 2.612823 3.914478 3.434839 7.857849 4.297138 46 H 2.746496 4.795090 4.156617 8.493140 5.033177 47 H 2.700443 4.527268 4.398586 9.380638 5.563027 48 H 3.426833 5.714382 5.382120 10.168113 6.486078 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405171 1.397839 0.000000 24 C 2.778977 2.417173 1.396743 0.000000 25 C 2.406675 2.780416 2.406079 1.382416 0.000000 26 C 8.006701 9.053879 9.029234 7.937305 6.724729 27 C 8.714716 9.636502 9.416581 8.208799 7.112276 28 C 10.091529 11.018881 10.782832 9.556985 8.479089 29 C 10.813070 11.837587 11.731464 10.566346 9.411126 30 C 10.258581 11.376306 11.430813 10.364286 9.128800 31 C 8.899502 10.035836 10.144033 9.126371 7.864636 32 H 8.766246 9.322865 9.097544 8.272228 7.647553 33 H 8.957714 10.007779 10.220094 9.410034 8.289001 34 H 5.171773 6.047521 5.879219 4.757141 3.587657 35 H 6.790245 8.055121 8.380814 7.520647 6.149046 36 H 2.920040 4.238647 5.259830 5.269659 4.275296 37 H 1.081306 2.128754 3.380932 3.860037 3.390231 38 H 2.142271 1.080353 2.148094 3.394241 3.860721 39 H 3.859350 3.394569 2.147287 1.080395 2.142611 40 H 3.382830 3.860292 3.387274 2.139819 1.079924 41 H 8.304988 9.114578 8.760928 7.496420 6.497439 42 H 11.888724 12.904889 12.773627 11.589109 10.452599 43 H 10.959236 12.127265 12.268047 11.252505 9.987188 44 H 6.677918 7.855178 8.218615 7.485461 6.241659 45 H 5.250952 6.309910 6.565066 5.828638 4.665816 46 H 6.391796 7.365742 7.232060 6.067518 4.845402 47 H 6.770607 7.910679 8.043934 7.063581 5.760976 48 H 7.795516 8.883949 8.868224 7.746235 6.474262 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423806 1.382613 0.000000 30 C 2.436438 2.783109 2.378408 1.387517 0.000000 31 C 1.389477 2.373340 2.712960 2.384857 1.379956 32 H 5.219395 5.217189 5.837672 6.421860 6.416993 33 H 3.299429 4.156752 4.572679 4.310321 3.475583 34 H 3.183454 3.589352 4.971576 5.853318 5.616071 35 H 2.703255 3.936439 4.873778 4.939419 4.025415 36 H 7.237605 8.269598 9.538252 9.933416 9.099126 37 H 8.289458 9.135551 10.493381 11.097839 10.419876 38 H 10.022291 10.652057 12.034744 12.820183 12.310117 39 H 8.176358 8.267024 9.568719 10.673296 10.610494 40 H 5.921178 6.188506 7.535926 8.523338 8.337718 41 H 2.139503 1.078136 2.143342 3.396531 3.861142 42 H 3.894343 3.393714 2.137987 1.079632 2.159453 43 H 3.399033 3.862463 3.373383 2.160342 1.079989 44 H 2.876026 4.169017 5.145618 5.204630 4.236151 45 H 3.446093 4.434906 5.672195 6.126183 5.453398 46 H 3.356465 3.618666 4.725452 5.487659 5.321937 47 H 3.999998 4.622993 5.535530 5.919165 5.450348 48 H 2.665020 3.048488 3.806754 4.220497 3.951949 31 32 33 34 35 31 C 0.000000 32 H 5.841969 0.000000 33 H 2.878395 4.148060 0.000000 34 H 4.418739 5.252884 5.157704 0.000000 35 H 2.790430 7.032576 4.431171 3.528530 0.000000 36 H 7.750785 9.266573 8.091020 5.310332 5.194020 37 H 9.043710 9.166879 9.002087 5.702580 6.803395 38 H 10.955841 10.101550 10.795562 7.067929 8.924602 39 H 9.443381 8.329862 9.800532 5.026571 8.055929 40 H 7.130500 7.186823 7.784799 2.795248 5.600173 41 H 3.357010 5.088637 4.842027 3.146000 4.416491 42 H 3.376702 7.120352 5.082522 6.901669 5.937960 43 H 2.127784 7.110498 3.742484 6.533506 4.513841 44 H 2.948649 5.147009 2.581326 3.520581 2.464775 45 H 4.132143 4.646079 3.732559 2.361561 3.245322 46 H 4.347484 7.416462 6.336833 2.607528 3.053046 47 H 4.501492 8.586392 6.694014 3.903175 2.518067 48 H 3.199120 7.636170 5.733090 3.698637 2.478201 36 37 38 39 40 36 H 0.000000 37 H 2.297345 0.000000 38 H 4.700341 2.456144 0.000000 39 H 6.281132 4.940368 4.283846 0.000000 40 H 4.740862 4.280254 4.940616 2.472532 0.000000 41 H 8.198253 8.838721 10.154531 7.450237 5.522791 42 H 10.988248 12.176600 13.891988 11.658054 9.545176 43 H 9.585832 11.034235 13.026328 11.553295 9.242517 44 H 5.546309 6.652590 8.645316 8.045691 5.849722 45 H 4.818098 5.401777 7.141652 6.379061 4.346050 46 H 5.810451 6.836085 8.392598 6.285742 3.954036 47 H 5.427227 6.972962 8.846583 7.466446 5.083503 48 H 6.716975 8.086117 9.876515 7.999881 5.623672 41 42 43 44 45 41 H 0.000000 42 H 4.275472 0.000000 43 H 4.940525 2.521893 0.000000 44 H 4.625765 6.213857 4.689206 0.000000 45 H 4.473019 7.183187 6.118095 1.769817 0.000000 46 H 3.387628 6.440838 6.183975 4.647783 4.310856 47 H 4.739967 6.824308 6.074718 4.784542 4.893274 48 H 3.332866 5.111136 4.706339 4.428267 4.766215 46 47 48 46 H 0.000000 47 H 1.771217 0.000000 48 H 1.766834 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395157 0.0704339 0.0655752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3097709504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2699684423 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000126 -0.000021 0.000012 Rot= 1.000000 0.000001 0.000002 -0.000003 Ang= 0.00 deg. B after Tr= 0.000135 -0.000015 0.000004 Rot= 1.000000 0.000000 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002107 -0.000003376 -0.000003884 2 9 -0.000000254 -0.000000730 -0.000000656 3 9 0.000001682 0.000001926 0.000001291 4 8 0.000001773 0.000001026 -0.000003059 5 7 -0.000003340 -0.000002549 0.000002659 6 7 -0.000000096 0.000003891 0.000000513 7 7 0.000001373 0.000000653 0.000003123 8 7 -0.000000764 -0.000005462 -0.000000031 9 7 -0.000000100 0.000000494 0.000001498 10 6 -0.000002262 0.000000315 0.000000910 11 6 -0.000002583 0.000001005 -0.000000428 12 6 0.000001239 0.000000379 0.000001189 13 6 0.000001995 0.000001583 0.000000030 14 6 0.000001643 -0.000002250 -0.000000429 15 6 0.000002565 -0.000000074 -0.000000140 16 6 -0.000000624 0.000003620 0.000000407 17 6 0.000000756 -0.000000388 -0.000000085 18 6 0.000001684 -0.000000595 -0.000003256 19 6 -0.000003048 -0.000000081 -0.000000226 20 6 -0.000000898 0.000000071 -0.000000167 21 6 -0.000001015 -0.000002160 -0.000000955 22 6 -0.000000387 -0.000001076 -0.000001358 23 6 -0.000000837 0.000000727 -0.000000967 24 6 -0.000001344 0.000000510 0.000001455 25 6 0.000000775 -0.000000516 0.000001038 26 6 0.000001061 -0.000000973 0.000000087 27 6 0.000001804 0.000000293 0.000000174 28 6 0.000002608 0.000000866 0.000000470 29 6 0.000001114 0.000001014 0.000000061 30 6 0.000000184 0.000000440 0.000000491 31 6 0.000000911 0.000001432 -0.000000266 32 1 -0.000001829 0.000001715 0.000002201 33 1 -0.000001293 0.000000272 0.000000211 34 1 -0.000000004 -0.000001237 0.000004105 35 1 -0.000000922 -0.000000762 -0.000001240 36 1 -0.000001789 -0.000001821 -0.000000698 37 1 -0.000002239 -0.000000983 -0.000000617 38 1 -0.000001976 -0.000000536 -0.000000019 39 1 0.000000068 0.000001023 0.000000894 40 1 0.000000215 0.000000433 0.000000039 41 1 0.000001449 0.000001231 0.000001194 42 1 0.000002470 0.000001166 0.000000056 43 1 0.000001081 0.000000043 -0.000000663 44 1 -0.000001727 0.000000455 -0.000001556 45 1 -0.000001791 0.000000004 0.000000698 46 1 0.000001893 -0.000000066 -0.000000616 47 1 0.000000809 -0.000000964 -0.000001649 48 1 0.000002077 0.000000015 -0.000001829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004160 RMS 0.000000706 Search for a local minimum. Step number 72 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 6.53D-10 DEPred=-5.87D-11 R=-1.11D+01 Trust test=-1.11D+01 RLast= 4.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00153 0.00184 0.00296 0.00329 0.00631 Eigenvalues --- 0.00705 0.00781 0.00957 0.01388 0.01620 Eigenvalues --- 0.01741 0.01826 0.01863 0.02027 0.02096 Eigenvalues --- 0.02135 0.02142 0.02158 0.02165 0.02178 Eigenvalues --- 0.02196 0.02228 0.02236 0.02253 0.02290 Eigenvalues --- 0.02308 0.02336 0.02381 0.02423 0.02470 Eigenvalues --- 0.02541 0.03409 0.03852 0.04495 0.04658 Eigenvalues --- 0.04762 0.04872 0.05221 0.05525 0.05601 Eigenvalues --- 0.05662 0.05753 0.05865 0.06761 0.07239 Eigenvalues --- 0.07670 0.08166 0.08666 0.09318 0.12252 Eigenvalues --- 0.13702 0.14426 0.15034 0.15215 0.15444 Eigenvalues --- 0.15805 0.15891 0.15931 0.15952 0.16002 Eigenvalues --- 0.16039 0.16053 0.16103 0.16574 0.17211 Eigenvalues --- 0.18696 0.18820 0.19554 0.21031 0.22024 Eigenvalues --- 0.22288 0.22350 0.22606 0.22843 0.23136 Eigenvalues --- 0.23603 0.23789 0.24361 0.24604 0.24988 Eigenvalues --- 0.25091 0.25463 0.25747 0.26562 0.27213 Eigenvalues --- 0.28468 0.28588 0.29574 0.30455 0.31451 Eigenvalues --- 0.33175 0.35239 0.35684 0.35927 0.37043 Eigenvalues --- 0.38780 0.39418 0.39689 0.41740 0.42518 Eigenvalues --- 0.42826 0.42937 0.44195 0.45518 0.45982 Eigenvalues --- 0.46743 0.46809 0.47051 0.47300 0.47585 Eigenvalues --- 0.48165 0.48640 0.48901 0.49763 0.49914 Eigenvalues --- 0.50288 0.50594 0.50941 0.51550 0.53182 Eigenvalues --- 0.53751 0.54827 0.56495 0.57342 0.59589 Eigenvalues --- 0.60841 0.61771 0.63090 0.63249 0.63717 Eigenvalues --- 0.64886 0.65307 0.66645 0.67614 0.68932 Eigenvalues --- 0.77795 0.79153 1.38175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.56910387D-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: 0.10139 0.89861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27788 R2 3.23834 0.00000 0.00001 0.00000 0.00001 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 -0.00000 2.64683 R6 1.83136 0.00000 0.00001 0.00000 0.00001 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 0.00000 2.54717 R8 2.54391 0.00000 0.00000 0.00000 0.00001 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49113 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48331 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60014 -0.00000 -0.00001 -0.00000 -0.00001 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95114 0.00000 0.00001 -0.00000 0.00001 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58321 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 -0.00000 0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-7.196131D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905005 8.064236 6.675670 2 9 0 -1.752080 11.004204 3.035863 3 9 0 2.296314 9.258797 -0.100035 4 8 0 1.182298 8.323093 4.443760 5 7 0 1.088877 11.261542 5.002157 6 7 0 2.345394 11.047015 5.440321 7 7 0 2.230172 12.965973 4.247760 8 7 0 -0.469176 7.321268 6.504810 9 7 0 3.560775 4.031887 12.060193 10 6 0 2.985825 12.095756 4.963078 11 6 0 1.043361 12.403345 4.290521 12 6 0 0.041216 10.303134 5.229387 13 6 0 0.060704 9.131437 4.219257 14 6 0 -1.251241 8.299383 4.378401 15 6 0 -1.236372 7.070977 3.468116 16 6 0 -1.416649 7.872520 5.805720 17 6 0 -2.172772 7.350908 8.051035 18 6 0 -0.872589 7.022490 7.785894 19 6 0 2.813050 4.542592 11.337337 20 6 0 0.073903 6.393682 8.712180 21 6 0 -0.174363 6.353320 10.086973 22 6 0 0.717539 5.746441 10.949454 23 6 0 1.888253 5.170123 10.448220 24 6 0 2.150199 5.213597 9.076951 25 6 0 1.249504 5.820107 8.221401 26 6 0 0.169082 9.642182 2.794995 27 6 0 1.207093 9.216999 1.972979 28 6 0 1.289288 9.684026 0.674068 29 6 0 0.369480 10.570387 0.144977 30 6 0 -0.666690 11.007056 0.957920 31 6 0 -0.744662 10.537909 2.253335 32 1 0 4.037246 12.242214 5.144288 33 1 0 0.133746 12.770105 3.844126 34 1 0 1.064421 7.914929 5.314793 35 1 0 -2.087817 8.945208 4.109638 36 1 0 -2.732586 7.191829 8.956060 37 1 0 -1.064064 6.817169 10.490089 38 1 0 0.522154 5.721153 12.011692 39 1 0 3.056757 4.769699 8.691777 40 1 0 1.444449 5.849698 7.159631 41 1 0 1.945714 8.532839 2.358646 42 1 0 0.472465 10.911554 -0.874143 43 1 0 -1.409200 11.707151 0.604475 44 1 0 -0.910986 10.826155 5.183074 45 1 0 0.174151 9.901042 6.231361 46 1 0 -0.369864 6.454993 3.699067 47 1 0 -2.138631 6.478001 3.608776 48 1 0 -1.178045 7.372887 2.423911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818801 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664169 4.216764 4.771021 0.000000 5 N 5.382797 3.464617 5.612598 2.992493 0.000000 6 N 6.163583 4.751057 5.821999 3.125008 1.347904 7 N 7.502787 4.601691 5.714092 4.763695 2.185579 8 N 2.552343 5.219526 7.417947 2.824703 4.495693 9 N 9.330554 12.580865 13.296262 9.059892 10.401637 10 C 7.340845 5.230047 5.844559 4.213714 2.072644 11 C 6.332961 3.368420 5.543920 4.085491 1.346184 12 C 3.972986 2.918725 5.880378 2.416576 1.437975 13 C 3.996037 2.862492 4.865229 1.400641 2.491469 14 C 2.840364 3.060932 5.793273 2.434532 3.826174 15 C 3.749573 3.990372 5.477054 2.893033 5.031987 16 C 1.734581 4.194290 7.112369 2.968581 4.290552 17 C 1.713660 6.218963 9.489610 5.021361 5.935239 18 C 2.539399 6.260220 8.788111 4.133278 5.437472 19 C 8.174917 11.467664 12.382370 8.029505 9.394230 20 C 3.976433 7.537354 9.529067 4.813582 6.204071 21 C 4.692614 8.592908 10.877553 6.129142 7.179260 22 C 6.063022 9.816722 11.701298 7.012788 8.119395 23 C 6.751544 10.110962 11.320311 6.818587 8.209993 24 C 6.280715 9.233290 10.030058 5.663237 7.369395 25 C 4.968435 7.923016 9.064585 4.532111 6.324441 26 C 5.196110 2.367273 3.612935 2.342014 2.887890 27 C 6.352442 3.616700 2.342122 2.627631 3.656508 28 C 7.499002 4.070732 1.339461 4.009259 4.610973 29 C 7.723535 3.611985 2.343712 4.918388 4.958571 30 C 6.809032 2.344339 3.599315 4.772159 4.416179 31 C 5.508465 1.358186 4.052408 3.662861 3.382534 32 H 8.245937 6.284459 6.279694 4.899079 3.110434 33 H 6.276691 2.707034 5.706346 4.608138 2.128162 34 H 4.198883 4.761283 5.713484 0.969119 3.361273 35 H 2.833448 2.346311 6.086073 3.345492 4.031547 36 H 2.447653 7.109454 10.562909 6.080043 6.841015 37 H 4.415205 8.577302 11.375605 6.623597 7.382750 38 H 6.760813 10.660595 12.741919 8.029912 8.952691 39 H 7.103610 9.694500 9.900819 5.846867 7.722038 40 H 4.904706 7.334316 8.065381 3.682711 5.836880 41 H 6.510434 4.498883 2.587479 2.230358 3.894630 42 H 8.747239 4.499481 2.580169 5.956852 5.918899 43 H 7.236550 2.554084 4.496844 5.736533 5.077259 44 H 3.719160 2.312932 6.376097 3.345704 2.054688 45 H 3.612820 3.890828 6.708400 2.588783 2.049055 46 H 4.228093 4.800591 5.422452 2.540388 5.189304 47 H 3.536850 4.578664 6.415359 3.889747 5.936377 48 H 4.640884 3.726991 4.690216 3.248677 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789169 6.651575 0.000000 9 N 9.721722 11.942466 7.610704 0.000000 10 C 1.318245 1.356455 6.091774 10.757583 0.000000 11 C 2.203851 1.314115 5.746160 11.695575 2.078487 12 C 2.430451 3.584108 3.283098 9.918455 3.457620 13 C 3.221839 4.405799 2.963316 9.986800 4.230459 14 C 4.648972 5.823604 2.467782 10.018829 5.719006 15 C 5.703290 6.883004 3.142092 10.299149 6.731290 16 C 4.935980 6.455215 1.300119 8.868125 6.158534 17 C 6.394597 8.085776 2.300854 7.743566 7.658994 18 C 5.661620 7.580931 1.375931 6.846025 6.970917 19 C 8.792100 11.025207 6.468954 1.158634 9.884903 20 C 6.125214 8.232591 2.455164 5.380106 7.419482 21 C 7.069041 9.143598 3.722328 4.820156 8.319655 22 C 7.816429 9.966063 4.862431 3.501061 9.016409 23 C 7.734720 9.966839 5.073005 2.586768 8.902575 24 C 6.876914 9.133828 4.233120 3.505124 8.061410 25 C 6.021292 8.234983 2.855527 4.824523 7.281158 26 C 3.702383 4.172074 4.422301 11.350017 4.319103 27 C 4.082542 4.502901 5.190489 11.583484 4.515730 28 C 5.068556 4.942439 6.532409 12.913178 5.204832 29 C 5.672043 5.102336 7.190800 13.960971 5.690879 30 C 5.400571 4.801272 6.662736 13.776245 5.528782 31 C 4.468167 4.326992 5.338326 12.531544 4.866840 32 H 2.092486 2.143154 6.809888 10.745522 1.076928 33 H 3.226183 2.143895 6.093651 12.474162 3.137061 34 H 3.386239 5.292502 2.029900 8.173752 4.614631 35 H 5.083470 5.901750 3.315725 10.920561 6.032923 36 H 7.280712 8.951972 3.338923 7.695926 8.525998 37 H 7.417288 9.360900 4.060844 5.622469 8.649447 38 H 8.652858 10.755621 5.819695 3.476952 9.817750 39 H 7.105118 9.360098 4.870886 3.484914 8.220665 40 H 5.547958 7.729018 2.501253 5.639041 6.798082 41 H 3.997192 4.827250 4.948765 10.816053 4.534233 42 H 6.587767 5.791724 8.259891 14.972125 6.464709 43 H 6.157772 5.301243 7.411718 14.657551 6.201990 44 H 3.273983 3.914142 3.771792 10.651455 4.104318 45 H 2.579399 4.189952 2.672803 8.938203 3.785608 46 H 5.611707 7.032361 2.938110 9.551429 6.684054 47 H 6.658598 7.847835 3.447491 10.482993 7.723558 48 H 5.917142 6.798895 4.142330 11.246182 6.789011 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417027 1.547131 0.000000 14 C 4.702704 2.531727 1.561679 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373625 2.892302 2.506852 1.498937 2.477774 17 C 7.071923 4.645329 4.779249 3.903468 4.685973 18 C 6.696424 4.258333 4.247304 3.658530 4.333347 19 C 10.704244 8.841604 8.905053 8.891497 9.204085 20 C 7.523760 5.235908 5.261353 4.916232 5.447546 21 C 8.466670 6.264475 6.496405 6.126550 6.741822 22 C 9.421355 7.344388 7.562089 7.319313 7.844908 23 C 9.536802 7.549541 7.604730 7.516075 7.880252 24 C 8.707897 6.719743 6.581234 6.570254 6.810121 25 C 7.670289 5.523554 5.328725 5.212407 5.507992 26 C 3.259598 2.525762 1.516947 2.515473 3.006574 27 C 3.943426 3.625349 2.523350 3.559703 3.579297 28 C 4.531435 4.763602 3.792511 4.700384 4.584069 29 C 4.582509 5.102000 4.331937 5.070116 5.086048 30 C 3.997515 4.386578 3.831889 4.401465 4.703014 31 C 3.290442 3.087007 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132787 6.640828 7.573790 33 H 1.077581 2.830804 3.658683 4.710732 5.873556 34 H 4.603852 2.599571 1.920297 2.527236 3.068569 35 H 4.668587 2.762351 2.159361 1.090497 2.156212 36 H 7.948895 5.591269 5.831111 4.937208 5.689533 37 H 8.607046 6.406917 6.778220 6.291639 7.028670 38 H 10.224472 8.199117 8.518510 8.249808 8.826501 39 H 9.038659 7.190309 6.928530 7.044340 7.142371 40 H 7.165399 5.052524 4.618480 4.582896 4.722881 41 H 4.418959 3.873269 2.715411 3.788725 3.673369 42 H 5.406026 6.148921 5.411201 6.114231 6.043622 43 H 4.481816 5.046263 4.675635 5.087273 5.452010 44 H 2.665268 1.087374 2.178346 2.673546 4.141052 45 H 3.283886 1.087797 2.157249 2.833816 4.199329 46 H 6.142468 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691455 3.500069 2.167306 1.088796 48 H 5.807270 4.235994 2.801833 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687405 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712920 1.397100 26 C 3.835455 6.193559 5.732097 10.294076 6.750918 27 C 4.835448 7.200594 6.552170 10.588692 7.394057 28 C 6.077623 8.476375 7.895287 11.935723 8.770106 29 C 6.520181 8.906955 8.515511 12.945048 9.535680 30 C 5.821420 8.120837 7.908249 12.713386 9.053190 31 C 4.491693 6.768294 6.556200 11.450775 7.717600 32 H 7.019735 8.422492 7.637414 9.956741 7.914750 33 H 5.498901 7.237803 7.041685 11.446346 8.022487 34 H 2.529528 4.276044 3.264168 7.120491 3.851955 35 H 2.116087 4.252484 4.323018 9.779630 5.689175 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814706 2.731867 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663075 3.397058 39 H 6.161833 5.866956 4.619032 2.666451 3.396344 40 H 3.756430 4.016531 2.671388 4.586374 2.141197 41 H 4.860435 7.124758 6.299128 9.863632 6.960392 42 H 7.577932 9.966659 9.588026 13.970049 10.605075 43 H 6.461996 8.660897 8.591087 13.577651 9.806499 44 H 3.060611 4.679171 4.609123 9.551259 5.750775 45 H 2.612798 3.914389 3.434865 7.857974 4.297218 46 H 2.746476 4.795078 4.156554 8.493020 5.033090 47 H 2.700464 4.527339 4.398596 9.380598 5.563016 48 H 3.426835 5.714410 5.382095 10.168017 6.486027 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006717 9.053884 9.029214 7.937264 6.724690 27 C 8.714700 9.636470 9.416523 8.208721 7.112205 28 C 10.091514 11.018849 10.782769 9.556900 8.479014 29 C 10.813080 11.837581 11.731425 10.566282 9.411070 30 C 10.258619 11.376332 11.430806 10.364251 9.128768 31 C 8.899546 10.035871 10.144038 9.126350 7.864616 32 H 8.766234 9.322847 9.097490 8.272136 7.647457 33 H 8.957857 10.007915 10.220179 9.410066 8.289024 34 H 5.171741 6.047485 5.879178 4.757093 3.587604 35 H 6.790267 8.055137 8.380813 7.520632 6.149030 36 H 2.920029 4.238648 5.259848 5.269688 4.275324 37 H 1.081307 2.128752 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304942 9.114517 8.760842 7.496319 6.497347 42 H 11.888732 12.904880 12.773582 11.589037 10.452538 43 H 10.959292 12.127311 12.268057 11.252484 9.987169 44 H 6.678105 7.855363 8.218771 7.485581 6.241768 45 H 5.251051 6.310022 6.565184 5.828746 4.665906 46 H 6.391706 7.365637 7.231946 6.067406 4.845301 47 H 6.770593 7.910654 8.043900 7.063548 5.760954 48 H 7.795474 8.883887 8.868139 7.746139 6.474180 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373342 2.712960 2.384857 1.379956 32 H 5.219391 5.217173 5.837676 6.421887 6.417033 33 H 3.299367 4.156660 4.572573 4.310225 3.475518 34 H 3.183460 3.589355 4.971579 5.853324 5.616079 35 H 2.703267 3.936447 4.873790 4.939438 4.025438 36 H 7.237585 8.269572 9.538234 9.933411 9.099129 37 H 8.289500 9.135563 10.493397 11.097884 10.419948 38 H 10.022307 10.652035 12.034724 12.820192 12.310159 39 H 8.176295 8.266921 9.568605 10.673201 10.610430 40 H 5.921109 6.188410 7.535825 8.523252 8.337654 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373383 2.160341 1.079989 44 H 2.875979 4.168974 5.145560 5.204559 4.236075 45 H 3.446106 4.434941 5.672224 6.126194 5.453390 46 H 3.356483 3.618681 4.725468 5.487681 5.321961 47 H 3.999978 4.622966 5.535498 5.919134 5.450320 48 H 2.664987 3.048438 3.806711 4.220472 3.951937 31 32 33 34 35 31 C 0.000000 32 H 5.841996 0.000000 33 H 2.878353 4.148060 0.000000 34 H 4.418748 5.252824 5.157688 0.000000 35 H 2.790452 7.032578 4.431216 3.528524 0.000000 36 H 7.750782 9.266425 8.091038 5.310269 5.194023 37 H 9.043785 9.166900 9.002278 5.702561 6.803439 38 H 10.955889 10.101552 10.795727 7.067897 8.924626 39 H 9.443335 8.329737 9.800520 5.026519 8.055900 40 H 7.130447 7.186686 7.784763 2.795179 5.600138 41 H 3.357011 5.088593 4.841932 3.145997 4.416491 42 H 3.376704 7.120382 5.082422 6.901674 5.937982 43 H 2.127786 7.110553 3.742445 6.533517 4.513869 44 H 2.948579 5.147012 2.581315 3.520627 2.464783 45 H 4.132132 4.646108 3.732566 2.361635 3.245278 46 H 4.347507 7.416415 6.336821 2.607519 3.053049 47 H 4.501469 8.586350 6.694001 3.903177 2.518046 48 H 3.199107 7.636103 5.733042 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297299 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281167 4.940367 4.283844 0.000000 40 H 4.740896 4.280255 4.940613 2.472531 0.000000 41 H 8.198212 8.838702 10.154477 7.450113 5.522677 42 H 10.988249 12.176645 13.891994 11.657949 9.545086 43 H 9.585846 11.034328 13.026392 11.553244 9.242463 44 H 5.546348 6.652805 8.645517 8.045784 5.849783 45 H 4.817981 5.401871 7.141765 6.379165 4.346116 46 H 5.810453 6.836012 8.392494 6.285626 3.953936 47 H 5.427318 6.972962 8.846558 7.466408 5.083483 48 H 6.717020 8.086101 9.876459 7.999767 5.623577 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213784 4.689129 0.000000 45 H 4.473068 7.183197 6.118078 1.769820 0.000000 46 H 3.387635 6.440862 6.184001 4.647810 4.310884 47 H 4.739943 6.824278 6.074693 4.784555 4.893273 48 H 3.332809 5.111116 4.706339 4.428245 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118554303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720528407 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000109 0.000014 -0.000005 Rot= 1.000000 -0.000000 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000264 -0.000001669 -0.000001618 2 9 0.000000055 -0.000000574 -0.000000582 3 9 0.000002412 0.000001702 0.000001072 4 8 0.000000581 0.000000395 0.000000698 5 7 -0.000000972 0.000000482 0.000000817 6 7 -0.000001232 0.000000895 0.000001339 7 7 -0.000001332 0.000001072 0.000001636 8 7 0.000000144 -0.000000431 -0.000000733 9 7 -0.000001324 0.000000582 0.000000825 10 6 -0.000001162 0.000001336 0.000001858 11 6 -0.000001259 0.000000358 0.000000917 12 6 -0.000000712 -0.000000015 0.000000043 13 6 0.000000294 0.000000121 0.000000000 14 6 0.000000640 -0.000000592 -0.000000844 15 6 0.000001629 -0.000000441 -0.000000932 16 6 -0.000000130 -0.000000941 -0.000000982 17 6 -0.000000842 -0.000001500 -0.000001343 18 6 -0.000000597 -0.000000931 -0.000000745 19 6 -0.000000989 0.000000061 0.000000726 20 6 -0.000000657 -0.000000575 -0.000000409 21 6 -0.000001381 -0.000000892 -0.000000541 22 6 -0.000001434 -0.000000641 -0.000000157 23 6 -0.000000958 -0.000000011 0.000000331 24 6 -0.000000227 0.000000259 0.000000322 25 6 -0.000000037 -0.000000076 -0.000000014 26 6 0.000000732 0.000000419 0.000000087 27 6 0.000001422 0.000000916 0.000000475 28 6 0.000001824 0.000001196 0.000000650 29 6 0.000001658 0.000000808 0.000000310 30 6 0.000001199 0.000000180 -0.000000150 31 6 0.000000764 -0.000000075 -0.000000278 32 1 -0.000001606 0.000001711 0.000002384 33 1 -0.000001131 0.000000150 0.000000550 34 1 0.000000365 0.000000515 0.000000033 35 1 0.000000468 -0.000000893 -0.000001148 36 1 -0.000001041 -0.000001896 -0.000001784 37 1 -0.000001692 -0.000001404 -0.000000980 38 1 -0.000001952 -0.000000896 -0.000000389 39 1 0.000000070 0.000000763 0.000000799 40 1 0.000000359 0.000000250 0.000000182 41 1 0.000001470 0.000001252 0.000000764 42 1 0.000002053 0.000000975 0.000000524 43 1 0.000000950 -0.000000071 -0.000000368 44 1 -0.000000895 -0.000000576 -0.000000238 45 1 -0.000000952 -0.000000175 0.000000029 46 1 0.000001753 -0.000000058 -0.000000718 47 1 0.000001912 -0.000000815 -0.000001542 48 1 0.000002027 -0.000000248 -0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000046 Search for a local minimum. Step number 73 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 53 54 55 56 57 58 59 60 61 62 64 65 67 69 70 71 72 73 DE= -7.00D-10 DEPred=-7.20D-10 R= 9.73D-01 Trust test= 9.73D-01 RLast= 4.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00085 0.00152 0.00226 0.00355 0.00405 Eigenvalues --- 0.00662 0.00796 0.01058 0.01438 0.01618 Eigenvalues --- 0.01653 0.01798 0.01820 0.02006 0.02041 Eigenvalues --- 0.02119 0.02125 0.02146 0.02155 0.02168 Eigenvalues --- 0.02193 0.02213 0.02234 0.02251 0.02277 Eigenvalues --- 0.02298 0.02336 0.02354 0.02437 0.02449 Eigenvalues --- 0.02522 0.02875 0.03499 0.04354 0.04469 Eigenvalues --- 0.04645 0.04921 0.05037 0.05352 0.05490 Eigenvalues --- 0.05596 0.05717 0.05835 0.06164 0.06941 Eigenvalues --- 0.07757 0.08243 0.08534 0.09324 0.11729 Eigenvalues --- 0.13458 0.14284 0.14848 0.15400 0.15507 Eigenvalues --- 0.15714 0.15884 0.15949 0.15969 0.16007 Eigenvalues --- 0.16031 0.16067 0.16112 0.16924 0.17463 Eigenvalues --- 0.18519 0.18758 0.19549 0.20129 0.21196 Eigenvalues --- 0.22045 0.22285 0.22506 0.22784 0.23223 Eigenvalues --- 0.23598 0.23801 0.24406 0.24876 0.25045 Eigenvalues --- 0.25161 0.25451 0.26078 0.26516 0.26779 Eigenvalues --- 0.27063 0.29066 0.29623 0.30523 0.32128 Eigenvalues --- 0.33188 0.33884 0.34961 0.35847 0.37281 Eigenvalues --- 0.38548 0.38949 0.39960 0.40965 0.41811 Eigenvalues --- 0.42766 0.43233 0.44344 0.45020 0.45906 Eigenvalues --- 0.46239 0.46558 0.46876 0.47259 0.47660 Eigenvalues --- 0.48159 0.48347 0.48787 0.49510 0.49738 Eigenvalues --- 0.50244 0.50809 0.51292 0.51525 0.53557 Eigenvalues --- 0.53661 0.55163 0.56143 0.57869 0.59507 Eigenvalues --- 0.60552 0.61868 0.62962 0.63296 0.64701 Eigenvalues --- 0.64992 0.65467 0.66881 0.67727 0.69153 Eigenvalues --- 0.78150 0.79192 1.38659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.72491030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.48363543D-04 Quartic linear search produced a step of -0.00338. Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 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0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 -0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 -0.00000 0.00000 0.00000 2.01601 A10 2.11951 0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 -0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 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-0.00000 3.13925 D100 0.00540 -0.00000 -0.00000 -0.00000 -0.00000 0.00540 D101 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D102 -0.01706 -0.00000 -0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 -0.00000 -0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 -0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 -0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 -0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 -0.00000 -0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 -0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 -0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 -0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.052415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064252 6.675673 2 9 0 -1.752086 11.004199 3.035858 3 9 0 2.296314 9.258801 -0.100036 4 8 0 1.182299 8.323101 4.443761 5 7 0 1.088872 11.261544 5.002159 6 7 0 2.345382 11.047022 5.440343 7 7 0 2.230176 12.965972 4.247769 8 7 0 -0.469174 7.321268 6.504808 9 7 0 3.560772 4.031869 12.060185 10 6 0 2.985819 12.095761 4.963105 11 6 0 1.043365 12.403342 4.290515 12 6 0 0.041208 10.303137 5.229382 13 6 0 0.060703 9.131440 4.219255 14 6 0 -1.251240 8.299379 4.378399 15 6 0 -1.236363 7.070970 3.468119 16 6 0 -1.416647 7.872522 5.805719 17 6 0 -2.172764 7.350927 8.051039 18 6 0 -0.872585 7.022498 7.785895 19 6 0 2.813046 4.542578 11.337332 20 6 0 0.073907 6.393685 8.712179 21 6 0 -0.174354 6.353332 10.086974 22 6 0 0.717546 5.746447 10.949454 23 6 0 1.888252 5.170115 10.448217 24 6 0 2.150192 5.213582 9.076947 25 6 0 1.249501 5.820097 8.221398 26 6 0 0.169080 9.642183 2.794992 27 6 0 1.207093 9.217003 1.972977 28 6 0 1.289287 9.684028 0.674066 29 6 0 0.369476 10.570383 0.144972 30 6 0 -0.666696 11.007051 0.957914 31 6 0 -0.744667 10.537906 2.253330 32 1 0 4.037236 12.242223 5.144332 33 1 0 0.133757 12.770097 3.844103 34 1 0 1.064420 7.914936 5.314793 35 1 0 -2.087818 8.945200 4.109631 36 1 0 -2.732576 7.191856 8.956068 37 1 0 -1.064048 6.817190 10.490091 38 1 0 0.522164 5.721164 12.011692 39 1 0 3.056744 4.769672 8.691771 40 1 0 1.444441 5.849682 7.159627 41 1 0 1.945716 8.532845 2.358645 42 1 0 0.472458 10.911548 -0.874149 43 1 0 -1.409209 11.707141 0.604469 44 1 0 -0.910994 10.826157 5.183065 45 1 0 0.174139 9.901046 6.231357 46 1 0 -0.369852 6.454991 3.699074 47 1 0 -2.138619 6.477990 3.608779 48 1 0 -1.178034 7.372875 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818792 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664165 4.216763 4.771022 0.000000 5 N 5.382780 3.464621 5.612601 2.992487 0.000000 6 N 6.163558 4.751066 5.822023 3.125009 1.347903 7 N 7.502772 4.601705 5.714097 4.763687 2.185579 8 N 2.552343 5.219526 7.417946 2.824704 4.495691 9 N 9.330554 12.580870 13.296264 9.059896 10.401645 10 C 7.340823 5.230060 5.844583 4.213711 2.072644 11 C 6.332950 3.368428 5.543912 4.085481 1.346184 12 C 3.972970 2.918722 5.880378 2.416575 1.437975 13 C 3.996030 2.862491 4.865229 1.400640 2.491468 14 C 2.840365 3.060933 5.793273 2.434532 3.826175 15 C 3.749580 3.990377 5.477056 2.893032 5.031988 16 C 1.734580 4.194288 7.112369 2.968581 4.290548 17 C 1.713660 6.218956 9.489609 5.021358 5.935222 18 C 2.539399 6.260217 8.788110 4.133277 5.437463 19 C 8.174917 11.467670 12.382373 8.029509 9.394238 20 C 3.976433 7.537354 9.529067 4.813582 6.204067 21 C 4.692615 8.592906 10.877552 6.129140 7.179250 22 C 6.063022 9.816722 11.701298 7.012787 8.119390 23 C 6.751544 10.110967 11.320314 6.818591 8.209998 24 C 6.280715 9.233297 10.030063 5.663245 7.369406 25 C 4.968436 7.923021 9.064589 4.532118 6.324449 26 C 5.196105 2.367273 3.612935 2.342014 2.887893 27 C 6.352439 3.616700 2.342122 2.627632 3.656510 28 C 7.498999 4.070732 1.339461 4.009260 4.610977 29 C 7.723530 3.611985 2.343712 4.918388 4.958578 30 C 6.809025 2.344340 3.599315 4.772158 4.416186 31 C 5.508458 1.358186 4.052408 3.662860 3.382539 32 H 8.245912 6.284474 6.279730 4.899079 3.110434 33 H 6.276687 2.707038 5.706320 4.608124 2.128162 34 H 4.198877 4.761281 5.713485 0.969119 3.361268 35 H 2.833447 2.346312 6.086071 3.345492 4.031552 36 H 2.447652 7.109445 10.562908 6.080039 6.840995 37 H 4.415206 8.577297 11.375601 6.623591 7.382733 38 H 6.760813 10.660594 12.741917 8.029909 8.952682 39 H 7.103609 9.694509 9.900828 5.846878 7.722056 40 H 4.904706 7.334323 8.065388 3.682723 5.836895 41 H 6.510432 4.498882 2.587479 2.230359 3.894630 42 H 8.747235 4.499481 2.580169 5.956853 5.918906 43 H 7.236543 2.554084 4.496844 5.736533 5.077267 44 H 3.719146 2.312927 6.376095 3.345703 2.054690 45 H 3.612798 3.890823 6.708401 2.588783 2.049054 46 H 4.228100 4.800596 5.422456 2.540388 5.189302 47 H 3.536863 4.578670 6.415361 3.889746 5.936378 48 H 4.640891 3.727000 4.690217 3.248675 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789160 6.651571 0.000000 9 N 9.721720 11.942467 7.610704 0.000000 10 C 1.318245 1.356455 6.091766 10.757577 0.000000 11 C 2.203851 1.314115 5.746159 11.695583 2.078488 12 C 2.430450 3.584108 3.283100 9.918467 3.457620 13 C 3.221843 4.405799 2.963316 9.986805 4.230463 14 C 4.648973 5.823608 2.467781 10.018829 5.719009 15 C 5.703293 6.883008 3.142086 10.299137 6.731294 16 C 4.935971 6.455211 1.300119 8.868125 6.158527 17 C 6.394568 8.085757 2.300854 7.743566 7.658967 18 C 5.661600 7.580920 1.375931 6.846025 6.970898 19 C 8.792098 11.025208 6.468955 1.158634 9.884898 20 C 6.125198 8.232582 2.455165 5.380106 7.419465 21 C 7.069015 9.143582 3.722329 4.820157 8.319629 22 C 7.816409 9.966051 4.862431 3.501061 9.016387 23 C 7.734714 9.966838 5.073006 2.586767 8.902566 24 C 6.876919 9.133833 4.233122 3.505123 8.061412 25 C 6.021293 8.234986 2.855528 4.824522 7.281157 26 C 3.702397 4.172080 4.422301 11.350021 4.319117 27 C 4.082561 4.502905 5.190489 11.583487 4.515748 28 C 5.068579 4.942448 6.532409 12.913180 5.204856 29 C 5.672067 5.102352 7.190799 13.960975 5.690907 30 C 5.400591 4.801290 6.662735 13.776249 5.528807 31 C 4.468183 4.327006 5.338326 12.531549 4.866859 32 H 2.092486 2.143153 6.809877 10.745508 1.076927 33 H 3.226183 2.143895 6.093654 12.474176 3.137061 34 H 3.386236 5.292494 2.029899 8.173756 4.614624 35 H 5.083475 5.901759 3.315726 10.920563 6.032930 36 H 7.280679 8.951949 3.338923 7.695926 8.525965 37 H 7.417253 9.360877 4.060843 5.622470 8.649411 38 H 8.652833 10.755605 5.819695 3.476953 9.817722 39 H 7.105134 9.360112 4.870888 3.484912 8.220679 40 H 5.547970 7.729028 2.501255 5.639040 6.798092 41 H 3.997209 4.827248 4.948765 10.816055 4.534246 42 H 6.587792 5.791742 8.259890 14.972129 6.464740 43 H 6.157791 5.301266 7.411717 14.657555 6.202016 44 H 3.273982 3.914145 3.771797 10.651469 4.104318 45 H 2.579392 4.189950 2.672803 8.938218 3.785602 46 H 5.611708 7.032361 2.938103 9.551413 6.684055 47 H 6.658599 7.847840 3.447484 10.482977 7.723562 48 H 5.917151 6.798903 4.142325 11.246169 6.789022 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702706 2.531727 1.561680 0.000000 15 C 5.857276 3.896298 2.547964 1.528993 0.000000 16 C 5.373624 2.892299 2.506851 1.498936 2.477774 17 C 7.071911 4.645317 4.779244 3.903468 4.685977 18 C 6.696419 4.258329 4.247303 3.658529 4.333344 19 C 10.704253 8.841616 8.905059 8.891498 9.204075 20 C 7.523758 5.235910 5.261354 4.916232 5.447539 21 C 8.466665 6.264473 6.496404 6.126550 6.741817 22 C 9.421353 7.344391 7.562089 7.319313 7.844902 23 C 9.536808 7.549551 7.604735 7.516076 7.880243 24 C 8.707908 6.719758 6.581242 6.570254 6.810109 25 C 7.670297 5.523566 5.328732 5.212407 5.507981 26 C 3.259595 2.525761 1.516947 2.515473 3.006577 27 C 3.943418 3.625349 2.523350 3.559703 3.579299 28 C 4.531429 4.763602 3.792511 4.700384 4.584071 29 C 4.582509 5.102000 4.331937 5.070116 5.086051 30 C 3.997520 4.386578 3.831888 4.401464 4.703018 31 C 3.290445 3.087005 2.547867 3.127864 3.706363 32 H 3.117407 4.442468 5.132792 6.640831 7.573796 33 H 1.077581 2.830805 3.658675 4.710733 5.873555 34 H 4.603844 2.599570 1.920296 2.527234 3.068564 35 H 4.668594 2.762352 2.159362 1.090498 2.156213 36 H 7.948881 5.591255 5.831105 4.937208 5.689538 37 H 8.607034 6.406908 6.778215 6.291638 7.028669 38 H 10.224467 8.199117 8.518509 8.249807 8.826496 39 H 9.038676 7.190329 6.928541 7.044340 7.142357 40 H 7.165412 5.052541 4.618490 4.582896 4.722867 41 H 4.418948 3.873269 2.715411 3.788725 3.673368 42 H 5.406027 6.148921 5.411200 6.114230 6.043625 43 H 4.481824 5.046262 4.675634 5.087272 5.452014 44 H 2.665273 1.087374 2.178345 2.673548 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199325 46 H 6.142465 4.161616 2.760316 2.154088 1.087939 47 H 6.760147 4.691455 3.500070 2.167306 1.088796 48 H 5.807273 4.235995 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530010 1.466034 4.221482 0.000000 21 C 4.709604 3.022229 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447625 2.416316 23 C 6.306992 5.195599 4.259284 1.428136 2.793349 24 C 5.522068 4.930384 3.751823 2.449278 2.415918 25 C 4.142016 3.752913 2.477636 3.712920 1.397101 26 C 3.835454 6.193555 5.732096 10.294081 6.750918 27 C 4.835447 7.200591 6.552170 10.588696 7.394057 28 C 6.077622 8.476373 7.895286 11.935728 8.770106 29 C 6.520180 8.906951 8.515509 12.945053 9.535680 30 C 5.821418 8.120832 7.908247 12.713392 9.053191 31 C 4.491692 6.768288 6.556198 11.450781 7.717601 32 H 7.019726 8.422459 7.637390 9.956727 7.914727 33 H 5.498903 7.237801 7.041686 11.446360 8.022492 34 H 2.529526 4.276040 3.264166 7.120496 3.851954 35 H 2.116087 4.252484 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591131 2.927952 37 H 4.814706 2.731867 2.718729 4.574225 2.152967 38 H 6.848462 5.060191 4.636395 2.663075 3.397058 39 H 6.161834 5.866956 4.619032 2.666451 3.396344 40 H 3.756430 4.016531 2.671388 4.586374 2.141197 41 H 4.860435 7.124757 6.299127 9.863636 6.960393 42 H 7.577931 9.966655 9.588024 13.970054 10.605075 43 H 6.461994 8.660891 8.591084 13.577657 9.806499 44 H 3.060611 4.679163 4.609123 9.551274 5.750781 45 H 2.612791 3.914371 3.434859 7.857988 4.297220 46 H 2.746476 4.795081 4.156550 8.493006 5.033081 47 H 2.700465 4.527346 4.398594 9.380583 5.563009 48 H 3.426835 5.714414 5.382092 10.168006 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006715 9.053884 9.029219 7.937271 6.724696 27 C 8.714698 9.636470 9.416527 8.208728 7.112211 28 C 10.091512 11.018848 10.782773 9.556906 8.479019 29 C 10.813079 11.837581 11.731429 10.566288 9.411074 30 C 10.258618 11.376333 11.430810 10.364258 9.128773 31 C 8.899544 10.035871 10.144043 9.126357 7.864621 32 H 8.766199 9.322815 9.097474 8.272133 7.647451 33 H 8.957860 10.007921 10.220191 9.410080 8.289036 34 H 5.171739 6.047484 5.879182 4.757102 3.587612 35 H 6.790269 8.055139 8.380816 7.520634 6.149032 36 H 2.920029 4.238648 5.259847 5.269687 4.275324 37 H 1.081307 2.128752 3.380930 3.860036 3.390232 38 H 2.142268 1.080353 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142608 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114516 8.760846 7.496325 6.497352 42 H 11.888730 12.904879 12.773585 11.589043 10.452542 43 H 10.959290 12.127311 12.268061 11.252490 9.987174 44 H 6.678108 7.855370 8.218784 7.485598 6.241782 45 H 5.251048 6.310025 6.565195 5.828763 4.665920 46 H 6.391699 7.365628 7.231934 6.067391 4.845287 47 H 6.770589 7.910647 8.043888 7.063532 5.760940 48 H 7.795469 8.883881 8.868129 7.746128 6.474170 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219409 5.217198 5.837710 6.421924 6.417065 33 H 3.299352 4.156638 4.572550 4.310205 3.475506 34 H 3.183459 3.589355 4.971579 5.853323 5.616078 35 H 2.703267 3.936446 4.873788 4.939436 4.025436 36 H 7.237580 8.269569 9.538231 9.933407 9.099122 37 H 8.289495 9.135558 10.493393 11.097879 10.419943 38 H 10.022306 10.652034 12.034722 12.820190 12.310158 39 H 8.176305 8.266931 9.568614 10.673210 10.610440 40 H 5.921118 6.188418 7.535833 8.523259 8.337661 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399035 3.862465 3.373383 2.160342 1.079989 44 H 2.875977 4.168972 5.145558 5.204555 4.236072 45 H 3.446105 4.434942 5.672225 6.126194 5.453389 46 H 3.356488 3.618685 4.725473 5.487686 5.321966 47 H 3.999980 4.622967 5.535499 5.919136 5.450324 48 H 2.664991 3.048439 3.806713 4.220476 3.951943 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418747 5.252819 5.157680 0.000000 35 H 2.790452 7.032585 4.431223 3.528522 0.000000 36 H 7.750776 9.266385 8.091034 5.310264 5.194023 37 H 9.043780 9.166854 9.002278 5.702555 6.803440 38 H 10.955888 10.101513 10.795732 7.067894 8.924628 39 H 9.443345 8.329747 9.800538 5.026531 8.055902 40 H 7.130455 7.186694 7.784776 2.795192 5.600139 41 H 3.357011 5.088613 4.841909 3.145998 4.416490 42 H 3.376704 7.120424 5.082403 6.901674 5.937980 43 H 2.127785 7.110586 3.742439 6.533515 4.513866 44 H 2.948575 5.147011 2.581323 3.520628 2.464787 45 H 4.132130 4.646101 3.732569 2.361636 3.245276 46 H 4.347512 7.416418 6.336815 2.607513 3.053049 47 H 4.501473 8.586354 6.694003 3.903172 2.518047 48 H 3.199114 7.636116 5.733040 3.698597 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297300 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281167 4.940366 4.283843 0.000000 40 H 4.740896 4.280255 4.940612 2.472531 0.000000 41 H 8.198210 8.838697 10.154475 7.450123 5.522686 42 H 10.988244 12.176640 13.891992 11.657958 9.545092 43 H 9.585839 11.034323 13.026391 11.553253 9.242469 44 H 5.546337 6.652801 8.645521 8.045804 5.849800 45 H 4.817961 5.401859 7.141764 6.379188 4.346136 46 H 5.810458 6.836008 8.392485 6.285609 3.953919 47 H 5.427327 6.972963 8.846553 7.466388 5.083464 48 H 6.717024 8.086100 9.876453 7.999753 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625733 6.213780 4.689125 0.000000 45 H 4.473070 7.183198 6.118076 1.769819 0.000000 46 H 3.387637 6.440866 6.184006 4.647812 4.310879 47 H 4.739942 6.824280 6.074697 4.784557 4.893268 48 H 3.332807 5.111120 4.706345 4.428249 4.766199 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118656147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720630288 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000012 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000414 -0.000001599 -0.000001595 2 9 0.000000038 -0.000000571 -0.000000793 3 9 0.000002348 0.000001717 0.000001116 4 8 0.000000581 0.000000309 0.000000755 5 7 -0.000001553 0.000000408 0.000000640 6 7 -0.000001034 0.000001059 0.000001431 7 7 -0.000001667 0.000000931 0.000001478 8 7 -0.000000136 -0.000000698 -0.000000719 9 7 -0.000001230 0.000000360 0.000001071 10 6 -0.000001243 0.000001234 0.000001889 11 6 -0.000000907 0.000000448 0.000001118 12 6 -0.000000464 -0.000000023 0.000000272 13 6 0.000000194 0.000000054 -0.000000301 14 6 0.000000724 -0.000000548 -0.000000780 15 6 0.000001744 -0.000000320 -0.000000954 16 6 0.000000096 -0.000000853 -0.000000955 17 6 -0.000000662 -0.000001698 -0.000001464 18 6 -0.000000376 -0.000000827 -0.000000547 19 6 -0.000000696 0.000000172 0.000000699 20 6 -0.000000607 -0.000000574 -0.000000521 21 6 -0.000001365 -0.000000896 -0.000000824 22 6 -0.000001862 -0.000000457 -0.000000157 23 6 -0.000000991 -0.000000067 0.000000229 24 6 -0.000000374 0.000000340 0.000000003 25 6 -0.000000422 0.000000121 0.000000174 26 6 0.000000864 0.000000224 0.000000031 27 6 0.000001260 0.000000961 0.000000580 28 6 0.000001899 0.000001113 0.000000562 29 6 0.000001641 0.000000789 0.000000359 30 6 0.000001061 0.000000224 0.000000130 31 6 0.000000714 -0.000000069 -0.000000442 32 1 -0.000001360 0.000001737 0.000002368 33 1 -0.000001124 0.000000194 0.000000627 34 1 0.000000528 0.000000443 0.000000053 35 1 0.000000564 -0.000000978 -0.000001127 36 1 -0.000001079 -0.000001933 -0.000001716 37 1 -0.000001727 -0.000001396 -0.000000910 38 1 -0.000001937 -0.000000926 -0.000000122 39 1 0.000000304 0.000000686 0.000000760 40 1 0.000000427 0.000000257 0.000000112 41 1 0.000001572 0.000001173 0.000000819 42 1 0.000002074 0.000001050 0.000000414 43 1 0.000000926 -0.000000002 -0.000000466 44 1 -0.000000918 -0.000000382 -0.000000257 45 1 -0.000000979 -0.000000145 0.000000131 46 1 0.000001786 -0.000000013 -0.000000645 47 1 0.000001768 -0.000000845 -0.000001517 48 1 0.000002014 -0.000000183 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000103 Search for a local minimum. Step number 74 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= 2.14D-11 DEPred=-3.05D-12 R=-7.00D+00 Trust test=-7.00D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00141 0.00256 0.00300 0.00536 0.00623 Eigenvalues --- 0.00729 0.00840 0.01079 0.01329 0.01525 Eigenvalues --- 0.01692 0.01771 0.01921 0.02022 0.02130 Eigenvalues --- 0.02134 0.02147 0.02157 0.02169 0.02184 Eigenvalues --- 0.02197 0.02216 0.02247 0.02267 0.02294 Eigenvalues --- 0.02309 0.02339 0.02412 0.02467 0.02501 Eigenvalues --- 0.02542 0.03334 0.03892 0.03936 0.04647 Eigenvalues --- 0.04738 0.04854 0.05159 0.05391 0.05577 Eigenvalues --- 0.05704 0.05714 0.05763 0.06326 0.07142 Eigenvalues --- 0.07814 0.08276 0.09130 0.09367 0.12088 Eigenvalues --- 0.13693 0.14677 0.14955 0.15198 0.15546 Eigenvalues --- 0.15785 0.15897 0.15943 0.15972 0.16009 Eigenvalues --- 0.16029 0.16068 0.16119 0.16654 0.17543 Eigenvalues --- 0.18531 0.19053 0.19751 0.20396 0.21804 Eigenvalues --- 0.22075 0.22422 0.22589 0.22867 0.23361 Eigenvalues --- 0.23520 0.23778 0.24280 0.24892 0.25091 Eigenvalues --- 0.25243 0.25511 0.26246 0.26388 0.27403 Eigenvalues --- 0.27917 0.28765 0.29874 0.30878 0.32056 Eigenvalues --- 0.32928 0.34484 0.35266 0.35837 0.37896 Eigenvalues --- 0.38946 0.39243 0.39717 0.41471 0.42621 Eigenvalues --- 0.42937 0.43685 0.44575 0.45474 0.45909 Eigenvalues --- 0.46422 0.46808 0.47232 0.47526 0.47903 Eigenvalues --- 0.48384 0.48551 0.49084 0.49654 0.50141 Eigenvalues --- 0.50360 0.50702 0.51267 0.51749 0.53919 Eigenvalues --- 0.54956 0.55696 0.56874 0.57937 0.59460 Eigenvalues --- 0.60550 0.61754 0.63111 0.63276 0.63993 Eigenvalues --- 0.65027 0.65749 0.66512 0.67417 0.69545 Eigenvalues --- 0.77802 0.79412 1.38643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.87897863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40856101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A22 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00000 0.00000 3.14250 D1 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D2 3.13545 -0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 -0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95341 -0.00000 0.00000 -0.00000 -0.00000 -0.95341 D7 -3.03070 0.00000 0.00000 -0.00000 -0.00000 -3.03071 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D11 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D12 -3.07212 0.00000 0.00000 0.00000 0.00000 -3.07211 D13 0.07871 0.00000 0.00000 0.00000 0.00000 0.07871 D14 -1.41113 0.00000 0.00000 0.00001 0.00001 -1.41112 D15 2.73448 0.00000 0.00000 0.00001 0.00001 2.73449 D16 0.68389 0.00000 0.00000 0.00001 0.00001 0.68390 D17 1.64417 0.00000 0.00000 0.00000 0.00000 1.64418 D18 -0.49341 -0.00000 0.00000 0.00000 0.00000 -0.49340 D19 -2.54399 0.00000 0.00000 0.00000 0.00000 -2.54399 D20 -0.00235 0.00000 0.00000 -0.00000 -0.00000 -0.00235 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D27 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D28 0.01033 0.00000 0.00000 0.00000 0.00000 0.01033 D29 3.14081 0.00000 0.00000 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0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.246666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064241 6.675672 2 9 0 -1.752081 11.004204 3.035860 3 9 0 2.296311 9.258792 -0.100036 4 8 0 1.182298 8.323098 4.443763 5 7 0 1.088875 11.261544 5.002158 6 7 0 2.345390 11.047019 5.440330 7 7 0 2.230175 12.965973 4.247762 8 7 0 -0.469176 7.321268 6.504809 9 7 0 3.560774 4.031880 12.060190 10 6 0 2.985824 12.095758 4.963088 11 6 0 1.043364 12.403345 4.290518 12 6 0 0.041213 10.303138 5.229386 13 6 0 0.060703 9.131440 4.219257 14 6 0 -1.251241 8.299383 4.378401 15 6 0 -1.236368 7.070977 3.468117 16 6 0 -1.416649 7.872521 5.805720 17 6 0 -2.172770 7.350914 8.051037 18 6 0 -0.872588 7.022492 7.785894 19 6 0 2.813049 4.542587 11.337335 20 6 0 0.073905 6.393682 8.712179 21 6 0 -0.174362 6.353320 10.086973 22 6 0 0.717540 5.746439 10.949453 23 6 0 1.888253 5.170120 10.448218 24 6 0 2.150198 5.213594 9.076949 25 6 0 1.249504 5.820105 8.221400 26 6 0 0.169081 9.642183 2.794994 27 6 0 1.207091 9.216999 1.972978 28 6 0 1.289286 9.684023 0.674067 29 6 0 0.369478 10.570382 0.144974 30 6 0 -0.666692 11.007053 0.957917 31 6 0 -0.744664 10.537908 2.253333 32 1 0 4.037244 12.242217 5.144305 33 1 0 0.133752 12.770104 3.844117 34 1 0 1.064421 7.914935 5.314796 35 1 0 -2.087818 8.945207 4.109636 36 1 0 -2.732582 7.191837 8.956063 37 1 0 -1.064061 6.817170 10.490089 38 1 0 0.522155 5.721151 12.011691 39 1 0 3.056756 4.769694 8.691775 40 1 0 1.444449 5.849697 7.159629 41 1 0 1.945713 8.532839 2.358647 42 1 0 0.472462 10.911547 -0.874147 43 1 0 -1.409203 11.707146 0.604471 44 1 0 -0.910989 10.826158 5.183071 45 1 0 0.174147 9.901046 6.231360 46 1 0 -0.369859 6.454995 3.699069 47 1 0 -2.138626 6.477999 3.608777 48 1 0 -1.178041 7.372885 2.423912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818800 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664167 4.216764 4.771022 0.000000 5 N 5.382792 3.464618 5.612602 2.992490 0.000000 6 N 6.163575 4.751060 5.822012 3.125008 1.347904 7 N 7.502784 4.601696 5.714098 4.763690 2.185579 8 N 2.552343 5.219528 7.417945 2.824703 4.495694 9 N 9.330554 12.580868 13.296261 9.059893 10.401641 10 C 7.340839 5.230052 5.844572 4.213712 2.072644 11 C 6.332960 3.368423 5.543920 4.085486 1.346184 12 C 3.972982 2.918724 5.880379 2.416575 1.437975 13 C 3.996035 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749576 3.990374 5.477050 2.893033 5.031987 16 C 1.734580 4.194291 7.112368 2.968581 4.290552 17 C 1.713660 6.218963 9.489608 5.021359 5.935236 18 C 2.539399 6.260221 8.788109 4.133277 5.437471 19 C 8.174917 11.467667 12.382369 8.029505 9.394234 20 C 3.976433 7.537356 9.529065 4.813581 6.204072 21 C 4.692614 8.592910 10.877552 6.129141 7.179260 22 C 6.063022 9.816724 11.701297 7.012787 8.119396 23 C 6.751544 10.110965 11.320310 6.818587 8.209996 24 C 6.280715 9.233293 10.030056 5.663238 7.369399 25 C 4.968436 7.923018 9.064583 4.532112 6.324443 26 C 5.196109 2.367273 3.612935 2.342014 2.887892 27 C 6.352440 3.616700 2.342122 2.627632 3.656511 28 C 7.499001 4.070732 1.339461 4.009260 4.610977 29 C 7.723534 3.611985 2.343712 4.918388 4.958575 30 C 6.809031 2.344339 3.599315 4.772159 4.416183 31 C 5.508464 1.358186 4.052408 3.662861 3.382537 32 H 8.245929 6.284464 6.279712 4.899078 3.110434 33 H 6.276693 2.707036 5.706340 4.608132 2.128161 34 H 4.198881 4.761282 5.713485 0.969119 3.361270 35 H 2.833448 2.346313 6.086071 3.345492 4.031550 36 H 2.447653 7.109453 10.562907 6.080041 6.841010 37 H 4.415204 8.577304 11.375604 6.623595 7.382749 38 H 6.760812 10.660597 12.741918 8.029910 8.952692 39 H 7.103610 9.694503 9.900818 5.846869 7.722043 40 H 4.904707 7.334318 8.065379 3.682712 5.836883 41 H 6.510433 4.498882 2.587479 2.230359 3.894632 42 H 8.747238 4.499481 2.580169 5.956853 5.918904 43 H 7.236549 2.554084 4.496844 5.736533 5.077263 44 H 3.719157 2.312931 6.376098 3.345704 2.054689 45 H 3.612814 3.890827 6.708401 2.588782 2.049054 46 H 4.228096 4.800593 5.422448 2.540388 5.189303 47 H 3.536855 4.578666 6.415354 3.889747 5.936378 48 H 4.640887 3.726993 4.690211 3.248677 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651575 0.000000 9 N 9.721722 11.942468 7.610704 0.000000 10 C 1.318245 1.356455 6.091772 10.757581 0.000000 11 C 2.203851 1.314115 5.746161 11.695579 2.078488 12 C 2.430450 3.584108 3.283101 9.918461 3.457620 13 C 3.221840 4.405799 2.963316 9.986803 4.230461 14 C 4.648973 5.823606 2.467782 10.018829 5.719007 15 C 5.703291 6.883004 3.142090 10.299145 6.731291 16 C 4.935978 6.455215 1.300119 8.868125 6.158533 17 C 6.394588 8.085772 2.300854 7.743566 7.658986 18 C 5.661614 7.580929 1.375931 6.846025 6.970912 19 C 8.792100 11.025208 6.468955 1.158634 9.884902 20 C 6.125210 8.232589 2.455165 5.380106 7.419477 21 C 7.069034 9.143596 3.722329 4.820156 8.319649 22 C 7.816424 9.966062 4.862431 3.501061 9.016404 23 C 7.734719 9.966840 5.073005 2.586768 8.902572 24 C 6.876914 9.133828 4.233121 3.505124 8.061409 25 C 6.021291 8.234983 2.855527 4.824523 7.281156 26 C 3.702389 4.172076 4.422301 11.350019 4.319109 27 C 4.082551 4.502904 5.190488 11.583485 4.515739 28 C 5.068567 4.942445 6.532408 12.913178 5.204844 29 C 5.672054 5.102344 7.190799 13.960972 5.690892 30 C 5.400580 4.801280 6.662735 13.776247 5.528793 31 C 4.468174 4.326998 5.338326 12.531546 4.866848 32 H 2.092486 2.143154 6.809885 10.745517 1.076927 33 H 3.226183 2.143895 6.093654 12.474169 3.137061 34 H 3.386236 5.292497 2.029900 8.173753 4.614626 35 H 5.083472 5.901754 3.315725 10.920562 6.032926 36 H 7.280701 8.951967 3.338923 7.695925 8.525988 37 H 7.417280 9.360898 4.060844 5.622469 8.649440 38 H 8.652852 10.755621 5.819696 3.476951 9.817744 39 H 7.105121 9.360100 4.870887 3.484914 8.220666 40 H 5.547959 7.729018 2.501254 5.639041 6.798082 41 H 3.997201 4.827251 4.948764 10.816053 4.534240 42 H 6.587779 5.791733 8.259890 14.972126 6.464724 43 H 6.157780 5.301253 7.411718 14.657553 6.202001 44 H 3.273983 3.914144 3.771796 10.651461 4.104318 45 H 2.579395 4.189951 2.672806 8.938210 3.785605 46 H 5.611707 7.032359 2.938107 9.551424 6.684053 47 H 6.658598 7.847836 3.447488 10.482988 7.723559 48 H 5.917145 6.798897 4.142328 11.246179 6.789014 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417025 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506853 1.498937 2.477774 17 C 7.071922 4.645327 4.779248 3.903468 4.685975 18 C 6.696425 4.258334 4.247304 3.658530 4.333346 19 C 10.704249 8.841610 8.905055 8.891498 9.204082 20 C 7.523762 5.235911 5.261353 4.916232 5.447543 21 C 8.466672 6.264478 6.496406 6.126550 6.741820 22 C 9.421357 7.344392 7.562090 7.319313 7.844906 23 C 9.536805 7.549546 7.604732 7.516075 7.880249 24 C 8.707900 6.719749 6.581237 6.570254 6.810117 25 C 7.670292 5.523559 5.328727 5.212407 5.507989 26 C 3.259597 2.525762 1.516947 2.515473 3.006573 27 C 3.943424 3.625350 2.523350 3.559702 3.579295 28 C 4.531435 4.763604 3.792511 4.700382 4.584066 29 C 4.582511 5.102001 4.331937 5.070115 5.086045 30 C 3.997518 4.386579 3.831889 4.401464 4.703013 31 C 3.290444 3.087007 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132789 6.640829 7.573791 33 H 1.077581 2.830804 3.658680 4.710733 5.873555 34 H 4.603848 2.599570 1.920296 2.527236 3.068569 35 H 4.668590 2.762352 2.159361 1.090497 2.156212 36 H 7.948893 5.591266 5.831109 4.937208 5.689535 37 H 8.607048 6.406918 6.778220 6.291638 7.028669 38 H 10.224475 8.199121 8.518511 8.249808 8.826499 39 H 9.038663 7.190315 6.928533 7.044340 7.142367 40 H 7.165401 5.052529 4.618482 4.582896 4.722877 41 H 4.418956 3.873270 2.715411 3.788723 3.673365 42 H 5.406029 6.148922 5.411200 6.114230 6.043619 43 H 4.481820 5.046264 4.675635 5.087273 5.452009 44 H 2.665270 1.087374 2.178346 2.673548 4.141054 45 H 3.283886 1.087797 2.157248 2.833815 4.199328 46 H 6.142466 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807270 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142016 3.752913 2.477635 3.712920 1.397101 26 C 3.835455 6.193558 5.732097 10.294077 6.750918 27 C 4.835447 7.200592 6.552169 10.588693 7.394056 28 C 6.077622 8.476373 7.895285 11.935724 8.770105 29 C 6.520180 8.906953 8.515510 12.945049 9.535680 30 C 5.821419 8.120836 7.908249 12.713389 9.053191 31 C 4.491693 6.768293 6.556200 11.450777 7.717601 32 H 7.019733 8.422482 7.637406 9.956736 7.914743 33 H 5.498904 7.237806 7.041688 11.446353 8.022491 34 H 2.529528 4.276042 3.264167 7.120493 3.851954 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591131 2.927952 37 H 4.814706 2.731866 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663075 3.397058 39 H 6.161834 5.866956 4.619032 2.666451 3.396344 40 H 3.756430 4.016532 2.671388 4.586374 2.141196 41 H 4.860434 7.124756 6.299126 9.863632 6.960391 42 H 7.577931 9.966657 9.588025 13.970050 10.605074 43 H 6.461996 8.660897 8.591087 13.577654 9.806500 44 H 3.060613 4.679171 4.609125 9.551266 5.750779 45 H 2.612797 3.914385 3.434866 7.857981 4.297221 46 H 2.746476 4.795079 4.156553 8.493016 5.033087 47 H 2.700464 4.527341 4.398595 9.380593 5.563014 48 H 3.426835 5.714412 5.382094 10.168014 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006717 9.053885 9.029216 7.937265 6.724691 27 C 8.714699 9.636470 9.416523 8.208721 7.112205 28 C 10.091513 11.018848 10.782769 9.556900 8.479014 29 C 10.813080 11.837582 11.731426 10.566282 9.411069 30 C 10.258620 11.376333 11.430807 10.364252 9.128769 31 C 8.899547 10.035872 10.144041 9.126352 7.864617 32 H 8.766225 9.322838 9.097485 8.272133 7.647453 33 H 8.957862 10.007921 10.220185 9.410071 8.289028 34 H 5.171740 6.047484 5.879178 4.757095 3.587606 35 H 6.790268 8.055138 8.380814 7.520633 6.149031 36 H 2.920027 4.238647 5.259847 5.269687 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304941 9.114516 8.760842 7.496319 6.497346 42 H 11.888732 12.904880 12.773582 11.589037 10.452538 43 H 10.959293 12.127313 12.268059 11.252486 9.987171 44 H 6.678109 7.855368 8.218777 7.485588 6.241773 45 H 5.251053 6.310026 6.565189 5.828753 4.665911 46 H 6.391704 7.365634 7.231943 6.067402 4.845297 47 H 6.770591 7.910651 8.043896 7.063543 5.760950 48 H 7.795472 8.883885 8.868136 7.746136 6.474177 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219398 5.217185 5.837692 6.421903 6.417047 33 H 3.299363 4.156654 4.572567 4.310220 3.475516 34 H 3.183460 3.589355 4.971579 5.853324 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237584 8.269570 9.538232 9.933410 9.099128 37 H 8.289500 9.135562 10.493396 11.097884 10.419948 38 H 10.022308 10.652035 12.034723 12.820192 12.310160 39 H 8.176297 8.266922 9.568605 10.673202 10.610432 40 H 5.921111 6.188410 7.535824 8.523251 8.337654 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875980 4.168975 5.145561 5.204559 4.236076 45 H 3.446106 4.434942 5.672225 6.126194 5.453390 46 H 3.356483 3.618678 4.725465 5.487679 5.321960 47 H 3.999977 4.622963 5.535494 5.919131 5.450319 48 H 2.664986 3.048435 3.806707 4.220469 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842005 0.000000 33 H 2.878351 4.148060 0.000000 34 H 4.418748 5.252820 5.157684 0.000000 35 H 2.790452 7.032581 4.431220 3.528523 0.000000 36 H 7.750781 9.266412 8.091040 5.310267 5.194024 37 H 9.043786 9.166889 9.002284 5.702559 6.803440 38 H 10.955891 10.101542 10.795734 7.067896 8.924627 39 H 9.443337 8.329736 9.800525 5.026522 8.055901 40 H 7.130448 7.186685 7.784766 2.795182 5.600138 41 H 3.357011 5.088602 4.841925 3.145997 4.416490 42 H 3.376704 7.120401 5.082417 6.901674 5.937981 43 H 2.127786 7.110567 3.742444 6.533516 4.513868 44 H 2.948579 5.147012 2.581319 3.520627 2.464785 45 H 4.132131 4.646105 3.732567 2.361633 3.245277 46 H 4.347507 7.416415 6.336818 2.607520 3.053049 47 H 4.501469 8.586351 6.694002 3.903178 2.518046 48 H 3.199107 7.636107 5.733040 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281167 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198210 8.838700 10.154476 7.450113 5.522676 42 H 10.988247 12.176644 13.891994 11.657949 9.545085 43 H 9.585846 11.034329 13.026394 11.553246 9.242464 44 H 5.546347 6.652808 8.645522 8.045791 5.849789 45 H 4.817976 5.401872 7.141769 6.379172 4.346122 46 H 5.810455 6.836011 8.392491 6.285622 3.953932 47 H 5.427322 6.972961 8.846556 7.466403 5.083478 48 H 6.717022 8.086100 9.876457 7.999763 5.623573 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625736 6.213784 4.689130 0.000000 45 H 4.473069 7.183198 6.118077 1.769820 0.000000 46 H 3.387631 6.440859 6.184001 4.647812 4.310883 47 H 4.739939 6.824275 6.074692 4.784557 4.893272 48 H 3.332806 5.111113 4.706338 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117248877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719223024 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000004 -0.000005 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000347 -0.000001641 -0.000001692 2 9 0.000000059 -0.000000580 -0.000000649 3 9 0.000002415 0.000001717 0.000001071 4 8 0.000000607 0.000000567 0.000000345 5 7 -0.000000947 0.000000454 0.000000736 6 7 -0.000001091 0.000000912 0.000001481 7 7 -0.000001465 0.000001016 0.000001584 8 7 -0.000000019 -0.000000529 -0.000000618 9 7 -0.000001230 0.000000462 0.000000908 10 6 -0.000001417 0.000001233 0.000001814 11 6 -0.000001178 0.000000559 0.000000908 12 6 -0.000000720 -0.000000100 0.000000133 13 6 0.000000315 0.000000037 -0.000000059 14 6 0.000000632 -0.000000592 -0.000000799 15 6 0.000001654 -0.000000393 -0.000000969 16 6 0.000000097 -0.000000816 -0.000000985 17 6 -0.000000750 -0.000001507 -0.000001393 18 6 -0.000000462 -0.000000907 -0.000000791 19 6 -0.000000992 0.000000182 0.000000723 20 6 -0.000000646 -0.000000596 -0.000000482 21 6 -0.000001331 -0.000000911 -0.000000588 22 6 -0.000001502 -0.000000631 -0.000000188 23 6 -0.000000971 -0.000000039 0.000000233 24 6 -0.000000274 0.000000280 0.000000324 25 6 -0.000000148 0.000000010 0.000000037 26 6 0.000000838 0.000000310 0.000000114 27 6 0.000001407 0.000000906 0.000000552 28 6 0.000001829 0.000001158 0.000000657 29 6 0.000001689 0.000000817 0.000000313 30 6 0.000001091 0.000000221 -0.000000127 31 6 0.000000684 -0.000000008 -0.000000236 32 1 -0.000001518 0.000001722 0.000002391 33 1 -0.000001102 0.000000141 0.000000534 34 1 0.000000355 0.000000338 0.000000267 35 1 0.000000466 -0.000000896 -0.000001129 36 1 -0.000001121 -0.000001909 -0.000001700 37 1 -0.000001717 -0.000001379 -0.000000938 38 1 -0.000001961 -0.000000899 -0.000000302 39 1 0.000000118 0.000000735 0.000000782 40 1 0.000000372 0.000000249 0.000000139 41 1 0.000001524 0.000001203 0.000000802 42 1 0.000002048 0.000001010 0.000000431 43 1 0.000000955 -0.000000063 -0.000000382 44 1 -0.000000889 -0.000000529 -0.000000280 45 1 -0.000001002 -0.000000185 0.000000142 46 1 0.000001793 -0.000000048 -0.000000668 47 1 0.000001839 -0.000000843 -0.000001528 48 1 0.000002014 -0.000000236 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000023 Search for a local minimum. Step number 75 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 54 55 56 58 59 60 61 62 64 65 67 69 70 71 72 74 75 DE= -3.14D-11 DEPred=-8.25D-12 R= 3.80D+00 Trust test= 3.80D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00037 0.00217 0.00335 0.00486 0.00615 Eigenvalues --- 0.00741 0.00782 0.01138 0.01494 0.01587 Eigenvalues --- 0.01658 0.01814 0.01895 0.02018 0.02072 Eigenvalues --- 0.02131 0.02148 0.02157 0.02162 0.02189 Eigenvalues --- 0.02197 0.02215 0.02232 0.02268 0.02291 Eigenvalues --- 0.02327 0.02340 0.02413 0.02432 0.02482 Eigenvalues --- 0.02549 0.03492 0.03967 0.04382 0.04508 Eigenvalues --- 0.04807 0.04854 0.05140 0.05496 0.05569 Eigenvalues --- 0.05633 0.05721 0.05784 0.06170 0.07167 Eigenvalues --- 0.07952 0.08130 0.09091 0.09245 0.11925 Eigenvalues --- 0.13372 0.14294 0.15086 0.15268 0.15507 Eigenvalues --- 0.15763 0.15878 0.15949 0.15972 0.16005 Eigenvalues --- 0.16038 0.16079 0.16118 0.16518 0.17429 Eigenvalues --- 0.18555 0.19415 0.19749 0.20371 0.22023 Eigenvalues --- 0.22029 0.22362 0.22538 0.22779 0.23359 Eigenvalues --- 0.23552 0.23715 0.24241 0.24915 0.25077 Eigenvalues --- 0.25317 0.25401 0.26079 0.26515 0.26928 Eigenvalues --- 0.27786 0.28633 0.29648 0.30692 0.32041 Eigenvalues --- 0.33006 0.34944 0.35523 0.36300 0.37604 Eigenvalues --- 0.38334 0.39027 0.39896 0.41135 0.42060 Eigenvalues --- 0.42752 0.43367 0.44060 0.45242 0.45811 Eigenvalues --- 0.45971 0.46540 0.46800 0.47444 0.47635 Eigenvalues --- 0.48291 0.48662 0.48694 0.49740 0.50196 Eigenvalues --- 0.50388 0.51103 0.51387 0.51745 0.53743 Eigenvalues --- 0.54084 0.55200 0.56463 0.57286 0.59432 Eigenvalues --- 0.60651 0.61814 0.62888 0.63159 0.63863 Eigenvalues --- 0.64884 0.65342 0.66565 0.67707 0.69121 Eigenvalues --- 0.77434 0.79109 1.38495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.74649450D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.67358575D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 -0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.400736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064253 6.675676 2 9 0 -1.752083 11.004201 3.035859 3 9 0 2.296312 9.258790 -0.100035 4 8 0 1.182300 8.323102 4.443765 5 7 0 1.088872 11.261547 5.002159 6 7 0 2.345386 11.047025 5.440337 7 7 0 2.230175 12.965971 4.247757 8 7 0 -0.469177 7.321266 6.504809 9 7 0 3.560772 4.031871 12.060185 10 6 0 2.985821 12.095761 4.963092 11 6 0 1.043364 12.403343 4.290512 12 6 0 0.041210 10.303140 5.229385 13 6 0 0.060703 9.131442 4.219258 14 6 0 -1.251240 8.299383 4.378402 15 6 0 -1.236364 7.070975 3.468119 16 6 0 -1.416649 7.872524 5.805721 17 6 0 -2.172767 7.350925 8.051041 18 6 0 -0.872588 7.022495 7.785896 19 6 0 2.813048 4.542579 11.337331 20 6 0 0.073904 6.393682 8.712180 21 6 0 -0.174362 6.353317 10.086973 22 6 0 0.717540 5.746434 10.949452 23 6 0 1.888253 5.170115 10.448216 24 6 0 2.150198 5.213593 9.076947 25 6 0 1.249504 5.820107 8.221399 26 6 0 0.169081 9.642183 2.794995 27 6 0 1.207092 9.216999 1.972979 28 6 0 1.289287 9.684021 0.674068 29 6 0 0.369477 10.570378 0.144974 30 6 0 -0.666693 11.007049 0.957915 31 6 0 -0.744665 10.537906 2.253332 32 1 0 4.037240 12.242222 5.144312 33 1 0 0.133753 12.770100 3.844106 34 1 0 1.064422 7.914940 5.314798 35 1 0 -2.087817 8.945205 4.109634 36 1 0 -2.732579 7.191853 8.956069 37 1 0 -1.064061 6.817165 10.490091 38 1 0 0.522155 5.721142 12.011690 39 1 0 3.056755 4.769694 8.691771 40 1 0 1.444448 5.849701 7.159629 41 1 0 1.945715 8.532841 2.358649 42 1 0 0.472461 10.911543 -0.874147 43 1 0 -1.409204 11.707141 0.604468 44 1 0 -0.910992 10.826160 5.183069 45 1 0 0.174142 9.901049 6.231360 46 1 0 -0.369849 6.455000 3.699067 47 1 0 -2.138617 6.477992 3.608783 48 1 0 -1.178043 7.372884 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818794 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664166 4.216763 4.771022 0.000000 5 N 5.382784 3.464620 5.612604 2.992489 0.000000 6 N 6.163565 4.751063 5.822020 3.125008 1.347904 7 N 7.502776 4.601698 5.714093 4.763685 2.185579 8 N 2.552343 5.219528 7.417944 2.824704 4.495697 9 N 9.330555 12.580870 13.296258 9.059892 10.401646 10 C 7.340829 5.230054 5.844577 4.213709 2.072644 11 C 6.332952 3.368424 5.543915 4.085481 1.346184 12 C 3.972974 2.918723 5.880380 2.416575 1.437975 13 C 3.996032 2.862491 4.865229 1.400641 2.491468 14 C 2.840366 3.060932 5.793270 2.434532 3.826175 15 C 3.749583 3.990373 5.477047 2.893033 5.031987 16 C 1.734581 4.194289 7.112367 2.968582 4.290551 17 C 1.713660 6.218959 9.489607 5.021358 5.935229 18 C 2.539399 6.260219 8.788108 4.133277 5.437470 19 C 8.174918 11.467668 12.382366 8.029504 9.394238 20 C 3.976433 7.537356 9.529064 4.813581 6.204073 21 C 4.692615 8.592912 10.877552 6.129142 7.179263 22 C 6.063023 9.816726 11.701296 7.012787 8.119400 23 C 6.751545 10.110966 11.320307 6.818587 8.209999 24 C 6.280715 9.233292 10.030053 5.663236 7.369400 25 C 4.968436 7.923016 9.064580 4.532110 6.324444 26 C 5.196106 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342121 2.627632 3.656512 28 C 7.498999 4.070733 1.339461 4.009260 4.610979 29 C 7.723531 3.611985 2.343712 4.918388 4.958578 30 C 6.809027 2.344340 3.599315 4.772159 4.416185 31 C 5.508460 1.358186 4.052409 3.662861 3.382539 32 H 8.245919 6.284468 6.279719 4.899076 3.110434 33 H 6.276687 2.707036 5.706331 4.608126 2.128161 34 H 4.198880 4.761281 5.713484 0.969118 3.361268 35 H 2.833449 2.346311 6.086069 3.345492 4.031550 36 H 2.447652 7.109448 10.562906 6.080039 6.841001 37 H 4.415206 8.577308 11.375605 6.623597 7.382754 38 H 6.760814 10.660601 12.741917 8.029911 8.952697 39 H 7.103610 9.694501 9.900813 5.846866 7.722043 40 H 4.904707 7.334314 8.065375 3.682710 5.836882 41 H 6.510432 4.498882 2.587479 2.230360 3.894633 42 H 8.747236 4.499481 2.580170 5.956853 5.918905 43 H 7.236546 2.554085 4.496843 5.736533 5.077265 44 H 3.719150 2.312930 6.376098 3.345704 2.054689 45 H 3.612804 3.890825 6.708402 2.588782 2.049054 46 H 4.228107 4.800588 5.422437 2.540384 5.189298 47 H 3.536863 4.578670 6.415353 3.889745 5.936378 48 H 4.640890 3.726991 4.690213 3.248683 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789169 6.651577 0.000000 9 N 9.721725 11.942473 7.610704 0.000000 10 C 1.318245 1.356455 6.091774 10.757585 0.000000 11 C 2.203851 1.314115 5.746164 11.695585 2.078488 12 C 2.430450 3.584108 3.283105 9.918466 3.457620 13 C 3.221842 4.405796 2.963318 9.986803 4.230460 14 C 4.648974 5.823604 2.467781 10.018828 5.719007 15 C 5.703292 6.883001 3.142087 10.299139 6.731290 16 C 4.935977 6.455214 1.300119 8.868125 6.158531 17 C 6.394578 8.085766 2.300854 7.743567 7.658977 18 C 5.661611 7.580928 1.375931 6.846025 6.970909 19 C 8.792102 11.025213 6.468954 1.158634 9.884904 20 C 6.125208 8.232591 2.455165 5.380106 7.419476 21 C 7.069035 9.143601 3.722330 4.820156 8.319651 22 C 7.816425 9.966068 4.862432 3.501060 9.016406 23 C 7.734720 9.966843 5.073005 2.586768 8.902574 24 C 6.876915 9.133829 4.233120 3.505124 8.061409 25 C 6.021290 8.234982 2.855526 4.824523 7.281154 26 C 3.702393 4.172073 4.422302 11.350018 4.319110 27 C 4.082558 4.502900 5.190488 11.583483 4.515742 28 C 5.068575 4.942442 6.532408 12.913176 5.204849 29 C 5.672061 5.102342 7.190798 13.960971 5.690897 30 C 5.400585 4.801279 6.662735 13.776247 5.528797 31 C 4.468178 4.326997 5.338326 12.531546 4.866851 32 H 2.092486 2.143154 6.809886 10.745519 1.076927 33 H 3.226183 2.143895 6.093657 12.474176 3.137061 34 H 3.386234 5.292492 2.029902 8.173752 4.614622 35 H 5.083474 5.901754 3.315726 10.920562 6.032927 36 H 7.280689 8.951958 3.338923 7.695927 8.525977 37 H 7.417281 9.360905 4.060846 5.622468 8.649442 38 H 8.652854 10.755628 5.819697 3.476951 9.817747 39 H 7.105121 9.360099 4.870885 3.484914 8.220665 40 H 5.547957 7.729014 2.501251 5.639041 6.798079 41 H 3.997207 4.827245 4.948764 10.816050 4.534241 42 H 6.587785 5.791730 8.259889 14.972124 6.464728 43 H 6.157786 5.301253 7.411719 14.657554 6.202005 44 H 3.273982 3.914144 3.771801 10.651468 4.104318 45 H 2.579394 4.189952 2.672810 8.938217 3.785605 46 H 5.611703 7.032349 2.938108 9.551420 6.684046 47 H 6.658598 7.847834 3.447478 10.482973 7.723558 48 H 5.917151 6.798896 4.142327 11.246176 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702704 2.531728 1.561680 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373625 2.892303 2.506852 1.498937 2.477775 17 C 7.071917 4.645322 4.779245 3.903468 4.685979 18 C 6.696425 4.258334 4.247304 3.658529 4.333346 19 C 10.704254 8.841615 8.905056 8.891496 9.204076 20 C 7.523764 5.235914 5.261354 4.916232 5.447541 21 C 8.466678 6.264482 6.496408 6.126551 6.741818 22 C 9.421364 7.344397 7.562091 7.319313 7.844903 23 C 9.536810 7.549550 7.604732 7.516074 7.880244 24 C 8.707902 6.719751 6.581236 6.570251 6.810111 25 C 7.670292 5.523560 5.328726 5.212404 5.507984 26 C 3.259593 2.525762 1.516947 2.515472 3.006573 27 C 3.943419 3.625350 2.523350 3.559701 3.579293 28 C 4.531431 4.763604 3.792511 4.700382 4.584063 29 C 4.582507 5.102001 4.331937 5.070114 5.086044 30 C 3.997516 4.386578 3.831888 4.401463 4.703012 31 C 3.290442 3.087006 2.547867 3.127863 3.706357 32 H 3.117407 4.442469 5.132789 6.640829 7.573791 33 H 1.077581 2.830804 3.658676 4.710732 5.873552 34 H 4.603843 2.599569 1.920296 2.527236 3.068569 35 H 4.668590 2.762352 2.159361 1.090497 2.156212 36 H 7.948886 5.591259 5.831106 4.937208 5.689540 37 H 8.607056 6.406924 6.778223 6.291641 7.028670 38 H 10.224484 8.199127 8.518513 8.249809 8.826497 39 H 9.038663 7.190317 6.928531 7.044337 7.142360 40 H 7.165398 5.052528 4.618479 4.582892 4.722871 41 H 4.418950 3.873271 2.715411 3.788723 3.673363 42 H 5.406025 6.148922 5.411200 6.114229 6.043618 43 H 4.481819 5.046264 4.675635 5.087273 5.452009 44 H 2.665271 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142456 4.161614 2.760311 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807269 4.235996 2.801836 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447625 2.416317 23 C 6.306991 5.195600 4.259284 1.428136 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193556 5.732097 10.294077 6.750918 27 C 4.835446 7.200591 6.552169 10.588691 7.394056 28 C 6.077621 8.476372 7.895285 11.935722 8.770104 29 C 6.520179 8.906951 8.515509 12.945048 9.535679 30 C 5.821418 8.120833 7.908248 12.713388 9.053191 31 C 4.491692 6.768290 6.556199 11.450778 7.717601 32 H 7.019731 8.422472 7.637402 9.956737 7.914741 33 H 5.498903 7.237803 7.041689 11.446359 8.022495 34 H 2.529529 4.276041 3.264167 7.120492 3.851954 35 H 2.116087 4.252486 4.323020 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731866 2.718730 4.574225 2.152968 38 H 6.848463 5.060191 4.636395 2.663074 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586374 2.141196 41 H 4.860434 7.124755 6.299126 9.863629 6.960390 42 H 7.577930 9.966655 9.588024 13.970048 10.605074 43 H 6.461995 8.660894 8.591087 13.577654 9.806500 44 H 3.060614 4.679167 4.609127 9.551272 5.750783 45 H 2.612795 3.914378 3.434865 7.857987 4.297224 46 H 2.746481 4.795088 4.156558 8.493013 5.033089 47 H 2.700462 4.527343 4.398589 9.380578 5.563004 48 H 3.426836 5.714414 5.382095 10.168011 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006719 9.053886 9.029215 7.937264 6.724689 27 C 8.714700 9.636470 9.416522 8.208719 7.112203 28 C 10.091514 11.018848 10.782768 9.556897 8.479011 29 C 10.813081 11.837582 11.731424 10.566279 9.411067 30 C 10.258622 11.376335 11.430807 10.364250 9.128767 31 C 8.899549 10.035874 10.144041 9.126350 7.864615 32 H 8.766225 9.322839 9.097485 8.272132 7.647451 33 H 8.957870 10.007929 10.220191 9.410073 8.289029 34 H 5.171741 6.047485 5.879178 4.757094 3.587605 35 H 6.790271 8.055140 8.380815 7.520631 6.149030 36 H 2.920028 4.238648 5.259849 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304941 9.114515 8.760840 7.496316 6.497344 42 H 11.888733 12.904880 12.773581 11.589034 10.452535 43 H 10.959296 12.127315 12.268060 11.252484 9.987169 44 H 6.678116 7.855375 8.218783 7.485591 6.241776 45 H 5.251058 6.310032 6.565195 5.828757 4.665914 46 H 6.391706 7.365634 7.231940 6.067398 4.845295 47 H 6.770582 7.910640 8.043883 7.063529 5.760938 48 H 7.795472 8.883884 8.868134 7.746134 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219401 5.217189 5.837699 6.421910 6.417052 33 H 3.299356 4.156646 4.572558 4.310212 3.475509 34 H 3.183459 3.589355 4.971579 5.853323 5.616078 35 H 2.703265 3.936444 4.873786 4.939435 4.025435 36 H 7.237581 8.269568 9.538231 9.933407 9.099124 37 H 8.289503 9.135564 10.493399 11.097887 10.419952 38 H 10.022310 10.652036 12.034724 12.820193 12.310163 39 H 8.176294 8.266918 9.568601 10.673198 10.610429 40 H 5.921107 6.188406 7.535820 8.523247 8.337650 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168975 5.145561 5.204558 4.236074 45 H 3.446106 4.434943 5.672226 6.126194 5.453390 46 H 3.356476 3.618668 4.725455 5.487670 5.321953 47 H 3.999978 4.622962 5.535494 5.919133 5.450323 48 H 2.664989 3.048438 3.806709 4.220469 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842010 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418747 5.252816 5.157680 0.000000 35 H 2.790450 7.032582 4.431219 3.528524 0.000000 36 H 7.750778 9.266399 8.091035 5.310265 5.194025 37 H 9.043789 9.166889 9.002294 5.702561 6.803445 38 H 10.955894 10.101544 10.795744 7.067896 8.924630 39 H 9.443335 8.329735 9.800525 5.026520 8.055898 40 H 7.130444 7.186682 7.784763 2.795180 5.600135 41 H 3.357011 5.088605 4.841917 3.145997 4.416489 42 H 3.376704 7.120408 5.082409 6.901674 5.937978 43 H 2.127786 7.110573 3.742439 6.533516 4.513867 44 H 2.948578 5.147011 2.581320 3.520627 2.464787 45 H 4.132131 4.646104 3.732568 2.361633 3.245277 46 H 4.347501 7.416408 6.336809 2.607518 3.053048 47 H 4.501472 8.586350 6.694002 3.903174 2.518049 48 H 3.199107 7.636112 5.733036 3.698607 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281170 4.940366 4.283843 0.000000 40 H 4.740899 4.280255 4.940612 2.472531 0.000000 41 H 8.198209 8.838701 10.154476 7.450109 5.522673 42 H 10.988245 12.176647 13.891995 11.657945 9.545081 43 H 9.585842 11.034334 13.026398 11.553243 9.242460 44 H 5.546341 6.652816 8.645530 8.045793 5.849789 45 H 4.817967 5.401877 7.141775 6.379176 4.346122 46 H 5.810466 6.836015 8.392492 6.285616 3.953928 47 H 5.427325 6.972955 8.846546 7.466387 5.083464 48 H 6.717024 8.086102 9.876457 7.999760 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625736 6.213783 4.689128 0.000000 45 H 4.473070 7.183198 6.118077 1.769820 0.000000 46 H 3.387621 6.440850 6.183995 4.647810 4.310881 47 H 4.739937 6.824278 6.074698 4.784559 4.893269 48 H 3.332810 5.111113 4.706337 4.428248 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118972914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720946988 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000013 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000176 -0.000001695 -0.000001746 2 9 0.000000111 -0.000000536 -0.000000755 3 9 0.000002568 0.000001667 0.000000952 4 8 0.000000605 0.000000677 0.000000133 5 7 -0.000000865 0.000000354 0.000000734 6 7 -0.000001263 0.000000995 0.000001356 7 7 -0.000001319 0.000001124 0.000001780 8 7 0.000000166 -0.000000386 -0.000000660 9 7 -0.000001221 0.000000460 0.000000905 10 6 -0.000001363 0.000001216 0.000001691 11 6 -0.000001286 0.000000517 0.000000952 12 6 -0.000000968 -0.000000063 0.000000256 13 6 0.000000303 0.000000148 -0.000000169 14 6 0.000000629 -0.000000538 -0.000000771 15 6 0.000001523 -0.000000206 -0.000000950 16 6 0.000000010 -0.000000867 -0.000001080 17 6 -0.000000896 -0.000001467 -0.000001488 18 6 -0.000000589 -0.000000966 -0.000000705 19 6 -0.000000942 0.000000167 0.000000788 20 6 -0.000000620 -0.000000542 -0.000000455 21 6 -0.000001343 -0.000000866 -0.000000555 22 6 -0.000001427 -0.000000682 -0.000000187 23 6 -0.000001035 -0.000000022 0.000000206 24 6 -0.000000203 0.000000254 0.000000407 25 6 -0.000000169 -0.000000052 0.000000016 26 6 0.000000754 0.000000312 0.000000063 27 6 0.000001378 0.000000901 0.000000706 28 6 0.000001692 0.000001235 0.000000716 29 6 0.000001693 0.000000902 0.000000300 30 6 0.000000996 0.000000205 -0.000000038 31 6 0.000000770 -0.000000042 -0.000000338 32 1 -0.000001462 0.000001734 0.000002377 33 1 -0.000001069 0.000000117 0.000000511 34 1 0.000000374 0.000000129 0.000000546 35 1 0.000000453 -0.000000929 -0.000001043 36 1 -0.000001121 -0.000001932 -0.000001639 37 1 -0.000001780 -0.000001359 -0.000000953 38 1 -0.000001989 -0.000000888 -0.000000306 39 1 0.000000131 0.000000720 0.000000748 40 1 0.000000410 0.000000259 0.000000011 41 1 0.000001546 0.000001159 0.000000801 42 1 0.000002039 0.000000978 0.000000396 43 1 0.000000964 -0.000000075 -0.000000340 44 1 -0.000000793 -0.000000619 -0.000000291 45 1 -0.000000963 -0.000000160 0.000000164 46 1 0.000001887 -0.000000184 -0.000000640 47 1 0.000001799 -0.000000879 -0.000001543 48 1 0.000002062 -0.000000276 -0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000059 Search for a local minimum. Step number 76 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 69 70 71 72 73 74 76 DE= -3.14D-11 DEPred=-1.40D-12 R= 2.24D+01 Trust test= 2.24D+01 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00070 0.00157 0.00257 0.00443 0.00631 Eigenvalues --- 0.00716 0.00799 0.01073 0.01419 0.01560 Eigenvalues --- 0.01651 0.01735 0.01847 0.01954 0.02097 Eigenvalues --- 0.02142 0.02147 0.02153 0.02165 0.02179 Eigenvalues --- 0.02195 0.02231 0.02239 0.02250 0.02277 Eigenvalues --- 0.02312 0.02328 0.02342 0.02422 0.02472 Eigenvalues --- 0.02548 0.03277 0.03953 0.04413 0.04671 Eigenvalues --- 0.04776 0.04889 0.05216 0.05488 0.05592 Eigenvalues --- 0.05675 0.05741 0.05909 0.06189 0.07171 Eigenvalues --- 0.07866 0.08273 0.08891 0.09211 0.11839 Eigenvalues --- 0.13852 0.14515 0.15095 0.15318 0.15577 Eigenvalues --- 0.15800 0.15848 0.15941 0.15984 0.16002 Eigenvalues --- 0.16039 0.16085 0.16126 0.16508 0.17874 Eigenvalues --- 0.18456 0.19509 0.20103 0.21031 0.22030 Eigenvalues --- 0.22287 0.22400 0.22707 0.22851 0.23387 Eigenvalues --- 0.23620 0.23752 0.24135 0.24948 0.25097 Eigenvalues --- 0.25316 0.25484 0.25925 0.26226 0.26966 Eigenvalues --- 0.27803 0.29668 0.30238 0.30734 0.32101 Eigenvalues --- 0.33312 0.34912 0.35634 0.36327 0.36873 Eigenvalues --- 0.37981 0.39108 0.40173 0.40944 0.42285 Eigenvalues --- 0.43514 0.43775 0.44226 0.45595 0.45861 Eigenvalues --- 0.46370 0.46746 0.47040 0.47597 0.47995 Eigenvalues --- 0.48549 0.49042 0.49302 0.49851 0.50015 Eigenvalues --- 0.50528 0.50938 0.51503 0.52302 0.54049 Eigenvalues --- 0.54909 0.56666 0.57177 0.59196 0.59502 Eigenvalues --- 0.60956 0.61909 0.63144 0.63327 0.64440 Eigenvalues --- 0.65399 0.66108 0.66898 0.68078 0.69349 Eigenvalues --- 0.77287 0.79148 1.38213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.67995908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.01817836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.240752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905007 8.064233 6.675664 2 9 0 -1.752074 11.004208 3.035871 3 9 0 2.296309 9.258799 -0.100039 4 8 0 1.182297 8.323084 4.443755 5 7 0 1.088876 11.261533 5.002166 6 7 0 2.345398 11.047001 5.440315 7 7 0 2.230164 12.965972 4.247777 8 7 0 -0.469182 7.321257 6.504802 9 7 0 3.560782 4.031919 12.060202 10 6 0 2.985825 12.095746 4.963076 11 6 0 1.043354 12.403343 4.290543 12 6 0 0.041218 10.303122 5.229392 13 6 0 0.060704 9.131431 4.219255 14 6 0 -1.251242 8.299375 4.378394 15 6 0 -1.236370 7.070973 3.468106 16 6 0 -1.416654 7.872511 5.805712 17 6 0 -2.172775 7.350906 8.051029 18 6 0 -0.872593 7.022484 7.785888 19 6 0 2.813056 4.542614 11.337341 20 6 0 0.073901 6.393679 8.712176 21 6 0 -0.174357 6.353339 10.086971 22 6 0 0.717548 5.746467 10.949455 23 6 0 1.888255 5.170136 10.448221 24 6 0 2.150192 5.213588 9.076950 25 6 0 1.249495 5.820090 8.221397 26 6 0 0.169083 9.642182 2.794995 27 6 0 1.207091 9.216999 1.972976 28 6 0 1.289287 9.684030 0.674068 29 6 0 0.369483 10.570398 0.144982 30 6 0 -0.666684 11.007069 0.957927 31 6 0 -0.744658 10.537916 2.253340 32 1 0 4.037248 12.242202 5.144279 33 1 0 0.133734 12.770110 3.844163 34 1 0 1.064419 7.914919 5.314787 35 1 0 -2.087818 8.945202 4.109629 36 1 0 -2.732588 7.191830 8.956056 37 1 0 -1.064051 6.817200 10.490086 38 1 0 0.522170 5.721196 12.011695 39 1 0 3.056746 4.769680 8.691776 40 1 0 1.444433 5.849666 7.159625 41 1 0 1.945710 8.532833 2.358639 42 1 0 0.472469 10.911571 -0.874137 43 1 0 -1.409191 11.707168 0.604487 44 1 0 -0.910985 10.826141 5.183088 45 1 0 0.174158 9.901021 6.231363 46 1 0 -0.369863 6.454987 3.699057 47 1 0 -2.138630 6.477997 3.608760 48 1 0 -1.178038 7.372885 2.423901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664169 4.216764 4.771021 0.000000 5 N 5.382790 3.464611 5.612605 2.992496 0.000000 6 N 6.163582 4.751048 5.821993 3.125006 1.347904 7 N 7.502777 4.601680 5.714106 4.763700 2.185579 8 N 2.552343 5.219524 7.417947 2.824704 4.495691 9 N 9.330554 12.580851 13.296264 9.059888 10.401611 10 C 7.340842 5.230035 5.844556 4.213714 2.072645 11 C 6.332948 3.368412 5.543939 4.085498 1.346184 12 C 3.972979 2.918725 5.880381 2.416575 1.437975 13 C 3.996035 2.862492 4.865229 1.400640 2.491470 14 C 2.840366 3.060935 5.793270 2.434532 3.826176 15 C 3.749579 3.990379 5.477049 2.893030 5.031988 16 C 1.734580 4.194288 7.112368 2.968583 4.290552 17 C 1.713660 6.218957 9.489609 5.021361 5.935229 18 C 2.539399 6.260214 8.788111 4.133278 5.437463 19 C 8.174918 11.467651 12.382371 8.029500 9.394206 20 C 3.976433 7.537347 9.529068 4.813581 6.204059 21 C 4.692614 8.592892 10.877549 6.129136 7.179232 22 C 6.063022 9.816705 11.701294 7.012780 8.119365 23 C 6.751545 10.110952 11.320312 6.818584 8.209972 24 C 6.280715 9.233287 10.030065 5.663240 7.369389 25 C 4.968436 7.923016 9.064593 4.532116 6.324440 26 C 5.196108 2.367273 3.612935 2.342014 2.887891 27 C 6.352440 3.616701 2.342121 2.627631 3.656513 28 C 7.499000 4.070732 1.339461 4.009259 4.610977 29 C 7.723533 3.611985 2.343712 4.918387 4.958572 30 C 6.809029 2.344340 3.599315 4.772158 4.416176 31 C 5.508462 1.358186 4.052408 3.662861 3.382531 32 H 8.245936 6.284446 6.279684 4.899078 3.110435 33 H 6.276673 2.707031 5.706379 4.608148 2.128162 34 H 4.198884 4.761282 5.713484 0.969119 3.361273 35 H 2.833450 2.346314 6.086067 3.345492 4.031550 36 H 2.447653 7.109447 10.562908 6.080043 6.841003 37 H 4.415204 8.577281 11.375596 6.623586 7.382714 38 H 6.760813 10.660573 12.741911 8.029901 8.952652 39 H 7.103611 9.694502 9.900832 5.846874 7.722039 40 H 4.904707 7.334324 8.065395 3.682725 5.836895 41 H 6.510433 4.498883 2.587479 2.230359 3.894638 42 H 8.747237 4.499481 2.580169 5.956852 5.918899 43 H 7.236548 2.554085 4.496843 5.736533 5.077255 44 H 3.719146 2.312937 6.376105 3.345704 2.054688 45 H 3.612817 3.890830 6.708399 2.588778 2.049055 46 H 4.228098 4.800598 5.422451 2.540386 5.189306 47 H 3.536860 4.578670 6.415352 3.889745 5.936379 48 H 4.640890 3.727001 4.690206 3.248672 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789171 6.651574 0.000000 9 N 9.721700 11.942438 7.610705 0.000000 10 C 1.318245 1.356455 6.091776 10.757559 0.000000 11 C 2.203851 1.314115 5.746156 11.695546 2.078488 12 C 2.430451 3.584108 3.283092 9.918431 3.457621 13 C 3.221835 4.405800 2.963314 9.986792 4.230457 14 C 4.648972 5.823605 2.467781 10.018829 5.719005 15 C 5.703286 6.883005 3.142092 10.299157 6.731287 16 C 4.935984 6.455214 1.300120 8.868126 6.158536 17 C 6.394594 8.085763 2.300854 7.743567 7.658989 18 C 5.661618 7.580922 1.375931 6.846025 6.970915 19 C 8.792080 11.025182 6.468955 1.158634 9.884883 20 C 6.125208 8.232579 2.455165 5.380106 7.419475 21 C 7.069020 9.143568 3.722328 4.820155 8.319633 22 C 7.816405 9.966030 4.862431 3.501059 9.016383 23 C 7.734704 9.966819 5.073006 2.586768 8.902559 24 C 6.876913 9.133825 4.233123 3.505125 8.061410 25 C 6.021297 8.234986 2.855530 4.824524 7.281164 26 C 3.702374 4.172074 4.422300 11.350010 4.319095 27 C 4.082535 4.502910 5.190489 11.583482 4.515727 28 C 5.068547 4.942447 6.532409 12.913176 5.204826 29 C 5.672032 5.102336 7.190799 13.960966 5.690867 30 C 5.400558 4.801264 6.662735 13.776237 5.528767 31 C 4.468156 4.326985 5.338324 12.531534 4.866828 32 H 2.092486 2.143154 6.809892 10.745500 1.076927 33 H 3.226183 2.143895 6.093645 12.474131 3.137062 34 H 3.386238 5.292505 2.029902 8.173747 4.614631 35 H 5.083472 5.901749 3.315725 10.920560 6.032922 36 H 7.280709 8.951956 3.338923 7.695926 8.525992 37 H 7.417260 9.360859 4.060841 5.622468 8.649415 38 H 8.652826 10.755577 5.819694 3.476949 9.817714 39 H 7.105124 9.360105 4.870890 3.484916 8.220674 40 H 5.547978 7.729038 2.501258 5.639043 6.798105 41 H 3.997189 4.827264 4.948766 10.816053 4.534235 42 H 6.587754 5.791723 8.259891 14.972121 6.464696 43 H 6.157759 5.301232 7.411718 14.657541 6.201973 44 H 3.273984 3.914141 3.771781 10.651425 4.104319 45 H 2.579401 4.189952 2.672796 8.938174 3.785610 46 H 5.611703 7.032365 2.938110 9.551438 6.684052 47 H 6.658596 7.847836 3.447493 10.483009 7.723556 48 H 5.917135 6.798896 4.142329 11.246189 6.789005 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417030 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857279 3.896299 2.547963 1.528993 0.000000 16 C 5.373622 2.892300 2.506853 1.498937 2.477775 17 C 7.071907 4.645318 4.779246 3.903469 4.685980 18 C 6.696413 4.258322 4.247301 3.658530 4.333351 19 C 10.704218 8.841582 8.905045 8.891497 9.204093 20 C 7.523745 5.235894 5.261349 4.916233 5.447550 21 C 8.466638 6.264450 6.496394 6.126548 6.741828 22 C 9.421320 7.344361 7.562077 7.319311 7.844916 23 C 9.536779 7.549521 7.604723 7.516075 7.880259 24 C 8.707891 6.719734 6.581234 6.570256 6.810126 25 C 7.670289 5.523549 5.328728 5.212410 5.507995 26 C 3.259604 2.525763 1.516947 2.515473 3.006576 27 C 3.943440 3.625351 2.523350 3.559701 3.579294 28 C 4.531450 4.763605 3.792511 4.700382 4.584066 29 C 4.582517 5.102002 4.331937 5.070116 5.086049 30 C 3.997516 4.386579 3.831889 4.401466 4.703020 31 C 3.290441 3.087007 2.547868 3.127866 3.706363 32 H 3.117408 4.442469 5.132784 6.640827 7.573785 33 H 1.077581 2.830804 3.658690 4.710735 5.873566 34 H 4.603854 2.599567 1.920296 2.527237 3.068568 35 H 4.668587 2.762355 2.159362 1.090497 2.156212 36 H 7.948876 5.591257 5.831107 4.937209 5.689540 37 H 8.607003 6.406885 6.778205 6.291634 7.028677 38 H 10.224427 8.199084 8.518496 8.249805 8.826510 39 H 9.038663 7.190305 6.928534 7.044344 7.142375 40 H 7.165415 5.052531 4.618491 4.582901 4.722881 41 H 4.418976 3.873272 2.715411 3.788722 3.673361 42 H 5.406035 6.148923 5.411200 6.114231 6.043624 43 H 4.481813 5.046264 4.675636 5.087276 5.452017 44 H 2.665266 1.087374 2.178347 2.673546 4.141054 45 H 3.283885 1.087797 2.157247 2.833818 4.199327 46 H 6.142473 4.161616 2.760316 2.154088 1.087939 47 H 6.760147 4.691457 3.500070 2.167306 1.088796 48 H 5.807275 4.235995 2.801832 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585558 2.530010 1.466034 4.221482 0.000000 21 C 4.709604 3.022230 2.496052 3.710362 1.397613 22 C 5.960954 4.396483 3.763632 2.447626 2.416316 23 C 6.306992 5.195600 4.259284 1.428137 2.793349 24 C 5.522070 4.930383 3.751823 2.449279 2.415918 25 C 4.142018 3.752913 2.477636 3.712920 1.397101 26 C 3.835455 6.193556 5.732095 10.294069 6.750915 27 C 4.835447 7.200593 6.552170 10.588689 7.394056 28 C 6.077622 8.476374 7.895286 11.935721 8.770106 29 C 6.520180 8.906952 8.515509 12.945043 9.535679 30 C 5.821419 8.120833 7.908246 12.713379 9.053187 31 C 4.491693 6.768290 6.556196 11.450766 7.717596 32 H 7.019739 8.422491 7.637414 9.956723 7.914748 33 H 5.498895 7.237782 7.041669 11.446317 8.022468 34 H 2.529531 4.276045 3.264169 7.120487 3.851954 35 H 2.116087 4.252485 4.323019 9.779630 5.689176 36 H 3.481333 1.075997 2.203985 6.591133 2.927951 37 H 4.814703 2.731869 2.718729 4.574226 2.152968 38 H 6.848461 5.060193 4.636395 2.663074 3.397058 39 H 6.161837 5.866956 4.619033 2.666451 3.396344 40 H 3.756434 4.016530 2.671388 4.586375 2.141197 41 H 4.860434 7.124758 6.299128 9.863632 6.960393 42 H 7.577932 9.966656 9.588025 13.970045 10.605074 43 H 6.461996 8.660894 8.591084 13.577643 9.806495 44 H 3.060603 4.679152 4.609105 9.551232 5.750755 45 H 2.612797 3.914380 3.434853 7.857947 4.297200 46 H 2.746478 4.795083 4.156558 8.493028 5.033094 47 H 2.700466 4.527350 4.398604 9.380612 5.563026 48 H 3.426836 5.714416 5.382098 10.168022 6.486030 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006707 9.053873 9.029209 7.937266 6.724694 27 C 8.714693 9.636463 9.416521 8.208726 7.112212 28 C 10.091507 11.018842 10.782768 9.556905 8.479021 29 C 10.813071 11.837572 11.731421 10.566286 9.411075 30 C 10.258608 11.376320 11.430800 10.364253 9.128772 31 C 8.899534 10.035858 10.144031 9.126350 7.864619 32 H 8.766216 9.322824 9.097478 8.272140 7.647467 33 H 8.957819 10.007876 10.220153 9.410057 8.289021 34 H 5.171735 6.047478 5.879174 4.757096 3.587610 35 H 6.790265 8.055135 8.380813 7.520634 6.149033 36 H 2.920031 4.238650 5.259848 5.269686 4.275322 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304938 9.114512 8.760843 7.496325 6.497355 42 H 11.888724 12.904871 12.773579 11.589041 10.452544 43 H 10.959280 12.127298 12.268050 11.252485 9.987173 44 H 6.678073 7.855329 8.218745 7.485567 6.241758 45 H 5.251022 6.309991 6.565158 5.828731 4.665896 46 H 6.391713 7.365645 7.231954 6.067411 4.845304 47 H 6.770608 7.910670 8.043913 7.063556 5.760960 48 H 7.795479 8.883893 8.868144 7.746143 6.474183 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219380 5.217165 5.837664 6.421869 6.417014 33 H 3.299384 4.156686 4.572602 4.310250 3.475534 34 H 3.183459 3.589355 4.971579 5.853323 5.616078 35 H 2.703266 3.936443 4.873786 4.939435 4.025437 36 H 7.237582 8.269570 9.538232 9.933408 9.099125 37 H 8.289485 9.135551 10.493385 11.097869 10.419931 38 H 10.022293 10.652025 12.034713 12.820178 12.310142 39 H 8.176301 8.266931 9.568616 10.673210 10.610437 40 H 5.921122 6.188424 7.535839 8.523265 8.337666 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875985 4.168981 5.145568 5.204567 4.236083 45 H 3.446105 4.434941 5.672224 6.126194 5.453391 46 H 3.356487 3.618681 4.725470 5.487686 5.321968 47 H 3.999978 4.622961 5.535493 5.919133 5.450324 48 H 2.664987 3.048431 3.806705 4.220473 3.951943 31 32 33 34 35 31 C 0.000000 32 H 5.841981 0.000000 33 H 2.878364 4.148060 0.000000 34 H 4.418747 5.252824 5.157692 0.000000 35 H 2.790452 7.032577 4.431217 3.528524 0.000000 36 H 7.750778 9.266422 8.091011 5.310270 5.194025 37 H 9.043767 9.166873 9.002229 5.702552 6.803434 38 H 10.955872 10.101519 10.795677 7.067887 8.924623 39 H 9.443340 8.329749 9.800522 5.026525 8.055904 40 H 7.130458 7.186712 7.784777 2.795193 5.600143 41 H 3.357011 5.088590 4.841958 3.145997 4.416487 42 H 3.376704 7.120362 5.082447 6.901674 5.937979 43 H 2.127786 7.110532 3.742454 6.533516 4.513869 44 H 2.948586 5.147013 2.581312 3.520622 2.464788 45 H 4.132133 4.646111 3.732563 2.361626 3.245285 46 H 4.347514 7.416411 6.336832 2.607518 3.053049 47 H 4.501473 8.586347 6.694008 3.903178 2.518045 48 H 3.199114 7.636093 5.733056 3.698599 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297305 0.000000 38 H 4.700335 2.456139 0.000000 39 H 6.281165 4.940367 4.283844 0.000000 40 H 4.740893 4.280255 4.940613 2.472532 0.000000 41 H 8.198211 8.838693 10.154469 7.450124 5.522692 42 H 10.988246 12.176630 13.891980 11.657959 9.545099 43 H 9.585842 11.034310 13.026374 11.553250 9.242474 44 H 5.546327 6.652764 8.645477 8.045775 5.849785 45 H 4.817971 5.401837 7.141729 6.379155 4.346118 46 H 5.810459 6.836020 8.392504 6.285631 3.953936 47 H 5.427331 6.972978 8.846577 7.466414 5.083481 48 H 6.717027 8.086106 9.876465 7.999771 5.623578 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625740 6.213792 4.689137 0.000000 45 H 4.473066 7.183197 6.118079 1.769820 0.000000 46 H 3.387631 6.440867 6.184010 4.647811 4.310879 47 H 4.739935 6.824278 6.074699 4.784556 4.893274 48 H 3.332798 5.111118 4.706348 4.428250 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704342 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3122757512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2724731588 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000039 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000479 -0.000001640 -0.000001680 2 9 0.000000163 -0.000000544 -0.000000542 3 9 0.000002558 0.000001692 0.000000994 4 8 0.000000669 0.000000345 0.000000597 5 7 -0.000000972 0.000000397 0.000000610 6 7 -0.000001162 0.000000615 0.000001339 7 7 -0.000001367 0.000000948 0.000001374 8 7 0.000000093 -0.000000483 -0.000000470 9 7 -0.000001054 0.000000308 0.000000945 10 6 -0.000001690 0.000001609 0.000001983 11 6 -0.000001004 0.000000582 0.000001102 12 6 -0.000000887 -0.000000001 0.000000268 13 6 0.000000177 0.000000132 -0.000000140 14 6 0.000000579 -0.000000350 -0.000000843 15 6 0.000001531 -0.000000325 -0.000000962 16 6 0.000000356 -0.000001067 -0.000000800 17 6 -0.000000651 -0.000001472 -0.000001494 18 6 -0.000000478 -0.000000992 -0.000000860 19 6 -0.000001229 0.000000342 0.000000803 20 6 -0.000000565 -0.000000508 -0.000000607 21 6 -0.000001363 -0.000000835 -0.000000758 22 6 -0.000001581 -0.000000626 -0.000000128 23 6 -0.000000824 -0.000000115 0.000000117 24 6 -0.000000250 0.000000302 0.000000239 25 6 -0.000000321 0.000000069 0.000000036 26 6 0.000000671 0.000000454 0.000000076 27 6 0.000001423 0.000000919 0.000000681 28 6 0.000001635 0.000001255 0.000000648 29 6 0.000001759 0.000000856 0.000000307 30 6 0.000001066 0.000000157 -0.000000047 31 6 0.000000800 -0.000000117 -0.000000352 32 1 -0.000001535 0.000001694 0.000002380 33 1 -0.000001050 0.000000042 0.000000429 34 1 0.000000423 0.000000314 0.000000187 35 1 0.000000533 -0.000000903 -0.000001119 36 1 -0.000001117 -0.000001875 -0.000001694 37 1 -0.000001730 -0.000001427 -0.000000955 38 1 -0.000001992 -0.000000914 -0.000000314 39 1 0.000000074 0.000000749 0.000000781 40 1 0.000000394 0.000000254 0.000000197 41 1 0.000001504 0.000001230 0.000000771 42 1 0.000002017 0.000000957 0.000000485 43 1 0.000000955 -0.000000093 -0.000000330 44 1 -0.000000861 -0.000000599 -0.000000334 45 1 -0.000000968 -0.000000108 0.000000100 46 1 0.000001825 -0.000000109 -0.000000669 47 1 0.000001901 -0.000000846 -0.000001541 48 1 0.000002020 -0.000000273 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002558 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000107 Search for a local minimum. Step number 77 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= 3.46D-11 DEPred=-5.24D-12 R=-6.59D+00 Trust test=-6.59D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00166 0.00266 0.00379 0.00527 0.00632 Eigenvalues --- 0.00717 0.00852 0.01072 0.01409 0.01611 Eigenvalues --- 0.01761 0.01807 0.01912 0.02058 0.02108 Eigenvalues --- 0.02142 0.02150 0.02159 0.02164 0.02196 Eigenvalues --- 0.02206 0.02227 0.02248 0.02265 0.02294 Eigenvalues --- 0.02309 0.02340 0.02420 0.02463 0.02534 Eigenvalues --- 0.02564 0.03662 0.03953 0.04526 0.04737 Eigenvalues --- 0.04805 0.04918 0.05225 0.05563 0.05601 Eigenvalues --- 0.05614 0.05723 0.05860 0.06809 0.07156 Eigenvalues --- 0.08006 0.08295 0.08848 0.09265 0.12240 Eigenvalues --- 0.13457 0.14465 0.14956 0.15366 0.15551 Eigenvalues --- 0.15761 0.15856 0.15950 0.15960 0.16006 Eigenvalues --- 0.16039 0.16092 0.16106 0.16738 0.17660 Eigenvalues --- 0.18410 0.19574 0.19852 0.20900 0.22025 Eigenvalues --- 0.22395 0.22446 0.22532 0.22807 0.23403 Eigenvalues --- 0.23601 0.23812 0.24212 0.24936 0.25197 Eigenvalues --- 0.25396 0.25473 0.26245 0.26636 0.27179 Eigenvalues --- 0.28634 0.28970 0.29271 0.30862 0.32218 Eigenvalues --- 0.33168 0.35226 0.35661 0.36668 0.37986 Eigenvalues --- 0.38671 0.39276 0.40080 0.41412 0.42138 Eigenvalues --- 0.43137 0.43283 0.44347 0.45618 0.45958 Eigenvalues --- 0.46527 0.46830 0.47239 0.47418 0.47753 Eigenvalues --- 0.48564 0.48805 0.49165 0.49713 0.50093 Eigenvalues --- 0.50824 0.51065 0.51256 0.51837 0.53296 Eigenvalues --- 0.54813 0.55031 0.56998 0.58357 0.59329 Eigenvalues --- 0.60816 0.61827 0.63136 0.63313 0.64212 Eigenvalues --- 0.65240 0.65666 0.66783 0.67689 0.68975 Eigenvalues --- 0.77449 0.79190 1.38400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.39071957D-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= 1.66493779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 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-0.00000 3.13457 D102 -0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11113 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12994 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.784936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905002 8.064245 6.675673 2 9 0 -1.752082 11.004202 3.035859 3 9 0 2.296312 9.258792 -0.100035 4 8 0 1.182299 8.323100 4.443763 5 7 0 1.088874 11.261546 5.002158 6 7 0 2.345389 11.047022 5.440331 7 7 0 2.230174 12.965974 4.247761 8 7 0 -0.469176 7.321268 6.504810 9 7 0 3.560773 4.031876 12.060188 10 6 0 2.985823 12.095761 4.963088 11 6 0 1.043363 12.403345 4.290516 12 6 0 0.041212 10.303139 5.229385 13 6 0 0.060703 9.131441 4.219258 14 6 0 -1.251240 8.299383 4.378402 15 6 0 -1.236367 7.070976 3.468119 16 6 0 -1.416649 7.872522 5.805721 17 6 0 -2.172769 7.350917 8.051038 18 6 0 -0.872588 7.022493 7.785895 19 6 0 2.813049 4.542584 11.337334 20 6 0 0.073904 6.393682 8.712180 21 6 0 -0.174361 6.353320 10.086973 22 6 0 0.717540 5.746438 10.949453 23 6 0 1.888253 5.170118 10.448217 24 6 0 2.150197 5.213592 9.076948 25 6 0 1.249504 5.820104 8.221400 26 6 0 0.169081 9.642183 2.794995 27 6 0 1.207092 9.217000 1.972979 28 6 0 1.289287 9.684022 0.674067 29 6 0 0.369478 10.570381 0.144974 30 6 0 -0.666693 11.007051 0.957916 31 6 0 -0.744664 10.537907 2.253332 32 1 0 4.037242 12.242220 5.144306 33 1 0 0.133751 12.770103 3.844114 34 1 0 1.064422 7.914936 5.314796 35 1 0 -2.087817 8.945206 4.109636 36 1 0 -2.732582 7.191841 8.956065 37 1 0 -1.064060 6.817170 10.490090 38 1 0 0.522156 5.721149 12.011691 39 1 0 3.056754 4.769692 8.691773 40 1 0 1.444448 5.849696 7.159629 41 1 0 1.945715 8.532841 2.358648 42 1 0 0.472462 10.911545 -0.874147 43 1 0 -1.409204 11.707144 0.604470 44 1 0 -0.910989 10.826159 5.183070 45 1 0 0.174146 9.901047 6.231360 46 1 0 -0.369858 6.454994 3.699071 47 1 0 -2.138625 6.477999 3.608777 48 1 0 -1.178038 7.372884 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664167 4.216764 4.771022 0.000000 5 N 5.382790 3.464619 5.612602 2.992490 0.000000 6 N 6.163573 4.751061 5.822013 3.125009 1.347904 7 N 7.502782 4.601697 5.714097 4.763690 2.185579 8 N 2.552343 5.219527 7.417945 2.824703 4.495695 9 N 9.330555 12.580869 13.296261 9.059893 10.401644 10 C 7.340836 5.230053 5.844573 4.213712 2.072644 11 C 6.332958 3.368424 5.543919 4.085486 1.346184 12 C 3.972980 2.918724 5.880379 2.416575 1.437975 13 C 3.996034 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749577 3.990373 5.477051 2.893033 5.031987 16 C 1.734580 4.194290 7.112368 2.968582 4.290552 17 C 1.713660 6.218962 9.489608 5.021360 5.935235 18 C 2.539399 6.260220 8.788109 4.133278 5.437472 19 C 8.174918 11.467668 12.382368 8.029506 9.394237 20 C 3.976433 7.537356 9.529065 4.813582 6.204073 21 C 4.692614 8.592911 10.877552 6.129142 7.179261 22 C 6.063022 9.816725 11.701297 7.012787 8.119398 23 C 6.751544 10.110966 11.320309 6.818588 8.209998 24 C 6.280715 9.233293 10.030056 5.663238 7.369401 25 C 4.968436 7.923018 9.064583 4.532112 6.324445 26 C 5.196108 2.367273 3.612935 2.342014 2.887893 27 C 6.352440 3.616700 2.342122 2.627632 3.656511 28 C 7.499000 4.070732 1.339461 4.009260 4.610977 29 C 7.723533 3.611985 2.343712 4.918388 4.958576 30 C 6.809029 2.344339 3.599315 4.772159 4.416183 31 C 5.508463 1.358186 4.052408 3.662861 3.382537 32 H 8.245927 6.284466 6.279713 4.899078 3.110434 33 H 6.276691 2.707037 5.706337 4.608131 2.128161 34 H 4.198881 4.761283 5.713484 0.969119 3.361270 35 H 2.833449 2.346312 6.086071 3.345492 4.031550 36 H 2.447653 7.109452 10.562907 6.080041 6.841009 37 H 4.415205 8.577305 11.375604 6.623595 7.382750 38 H 6.760813 10.660599 12.741918 8.029911 8.952694 39 H 7.103610 9.694503 9.900818 5.846869 7.722045 40 H 4.904707 7.334317 8.065378 3.682713 5.836885 41 H 6.510433 4.498882 2.587479 2.230359 3.894631 42 H 8.747237 4.499481 2.580169 5.956852 5.918904 43 H 7.236548 2.554084 4.496844 5.736533 5.077264 44 H 3.719155 2.312931 6.376098 3.345704 2.054689 45 H 3.612812 3.890827 6.708401 2.588782 2.049054 46 H 4.228097 4.800593 5.422449 2.540389 5.189304 47 H 3.536857 4.578665 6.415354 3.889747 5.936378 48 H 4.640888 3.726993 4.690211 3.248676 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789168 6.651576 0.000000 9 N 9.721725 11.942471 7.610705 0.000000 10 C 1.318245 1.356455 6.091773 10.757585 0.000000 11 C 2.203851 1.314115 5.746162 11.695583 2.078488 12 C 2.430450 3.584108 3.283102 9.918463 3.457620 13 C 3.221841 4.405798 2.963317 9.986803 4.230461 14 C 4.648973 5.823605 2.467781 10.018829 5.719007 15 C 5.703292 6.883004 3.142088 10.299143 6.731291 16 C 4.935978 6.455215 1.300119 8.868126 6.158533 17 C 6.394586 8.085771 2.300854 7.743567 7.658985 18 C 5.661614 7.580929 1.375931 6.846025 6.970912 19 C 8.792102 11.025212 6.468955 1.158634 9.884905 20 C 6.125210 8.232591 2.455165 5.380106 7.419478 21 C 7.069035 9.143598 3.722329 4.820157 8.319650 22 C 7.816425 9.966064 4.862432 3.501061 9.016405 23 C 7.734721 9.966843 5.073006 2.586768 8.902575 24 C 6.876917 9.133831 4.233121 3.505125 8.061412 25 C 6.021293 8.234985 2.855527 4.824523 7.281158 26 C 3.702390 4.172076 4.422301 11.350019 4.319109 27 C 4.082553 4.502903 5.190488 11.583485 4.515740 28 C 5.068569 4.942445 6.532408 12.913178 5.204845 29 C 5.672056 5.102344 7.190798 13.960972 5.690894 30 C 5.400581 4.801281 6.662735 13.776247 5.528794 31 C 4.468175 4.326999 5.338326 12.531547 4.866849 32 H 2.092486 2.143154 6.809886 10.745520 1.076927 33 H 3.226183 2.143895 6.093655 12.474172 3.137061 34 H 3.386237 5.292497 2.029901 8.173753 4.614626 35 H 5.083473 5.901754 3.315725 10.920562 6.032926 36 H 7.280699 8.951965 3.338923 7.695926 8.525986 37 H 7.417280 9.360899 4.060844 5.622469 8.649440 38 H 8.652853 10.755623 5.819696 3.476952 9.817746 39 H 7.105124 9.360103 4.870887 3.484914 8.220669 40 H 5.547961 7.729020 2.501253 5.639041 6.798084 41 H 3.997202 4.827249 4.948764 10.816052 4.534240 42 H 6.587780 5.791733 8.259890 14.972126 6.464725 43 H 6.157782 5.301254 7.411718 14.657554 6.202003 44 H 3.273982 3.914144 3.771797 10.651464 4.104318 45 H 2.579395 4.189951 2.672807 8.938213 3.785605 46 H 5.611708 7.032360 2.938105 9.551421 6.684054 47 H 6.658599 7.847836 3.447487 10.482986 7.723560 48 H 5.917145 6.798896 4.142326 11.246176 6.789014 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417025 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892303 2.506852 1.498936 2.477774 17 C 7.071921 4.645326 4.779247 3.903468 4.685975 18 C 6.696426 4.258334 4.247304 3.658529 4.333345 19 C 10.704252 8.841612 8.905056 8.891497 9.204080 20 C 7.523763 5.235912 5.261354 4.916232 5.447542 21 C 8.466674 6.264479 6.496406 6.126550 6.741819 22 C 9.421360 7.344394 7.562090 7.319313 7.844904 23 C 9.536808 7.549548 7.604733 7.516075 7.880247 24 C 8.707903 6.719750 6.581237 6.570253 6.810115 25 C 7.670294 5.523560 5.328727 5.212406 5.507986 26 C 3.259597 2.525762 1.516947 2.515473 3.006574 27 C 3.943423 3.625350 2.523350 3.559702 3.579295 28 C 4.531434 4.763603 3.792511 4.700382 4.584066 29 C 4.582510 5.102001 4.331937 5.070115 5.086045 30 C 3.997518 4.386579 3.831889 4.401464 4.703013 31 C 3.290444 3.087007 2.547868 3.127863 3.706358 32 H 3.117407 4.442469 5.132789 6.640830 7.573792 33 H 1.077581 2.830805 3.658679 4.710733 5.873555 34 H 4.603848 2.599570 1.920296 2.527237 3.068569 35 H 4.668590 2.762352 2.159362 1.090497 2.156212 36 H 7.948892 5.591265 5.831109 4.937208 5.689536 37 H 8.607049 6.406919 6.778221 6.291639 7.028669 38 H 10.224478 8.199122 8.518512 8.249808 8.826498 39 H 9.038666 7.190317 6.928533 7.044339 7.142364 40 H 7.165402 5.052530 4.618482 4.582895 4.722874 41 H 4.418955 3.873270 2.715411 3.788724 3.673366 42 H 5.406028 6.148922 5.411200 6.114230 6.043619 43 H 4.481821 5.046264 4.675635 5.087273 5.452009 44 H 2.665270 1.087374 2.178346 2.673548 4.141054 45 H 3.283886 1.087797 2.157248 2.833815 4.199328 46 H 6.142466 4.161617 2.760316 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807269 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522068 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193558 5.732097 10.294078 6.750918 27 C 4.835447 7.200592 6.552169 10.588692 7.394056 28 C 6.077622 8.476373 7.895286 11.935723 8.770105 29 C 6.520179 8.906953 8.515510 12.945049 9.535680 30 C 5.821419 8.120835 7.908249 12.713389 9.053191 31 C 4.491693 6.768292 6.556200 11.450778 7.717601 32 H 7.019733 8.422481 7.637407 9.956739 7.914744 33 H 5.498904 7.237806 7.041689 11.446356 8.022493 34 H 2.529529 4.276043 3.264168 7.120493 3.851954 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814706 2.731866 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663075 3.397058 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756430 4.016532 2.671388 4.586375 2.141197 41 H 4.860434 7.124757 6.299126 9.863631 6.960391 42 H 7.577931 9.966657 9.588025 13.970050 10.605074 43 H 6.461995 8.660896 8.591087 13.577654 9.806500 44 H 3.060613 4.679170 4.609126 9.551269 5.750780 45 H 2.612797 3.914384 3.434866 7.857984 4.297223 46 H 2.746476 4.795079 4.156552 8.493013 5.033084 47 H 2.700464 4.527342 4.398595 9.380591 5.563013 48 H 3.426835 5.714412 5.382093 10.168011 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006717 9.053885 9.029216 7.937265 6.724691 27 C 8.714699 9.636470 9.416523 8.208721 7.112205 28 C 10.091513 11.018848 10.782769 9.556899 8.479013 29 C 10.813080 11.837582 11.731426 10.566282 9.411069 30 C 10.258620 11.376334 11.430808 10.364252 9.128769 31 C 8.899548 10.035873 10.144041 9.126352 7.864617 32 H 8.766226 9.322840 9.097487 8.272136 7.647455 33 H 8.957864 10.007924 10.220188 9.410073 8.289030 34 H 5.171741 6.047485 5.879179 4.757095 3.587606 35 H 6.790269 8.055139 8.380814 7.520632 6.149031 36 H 2.920028 4.238647 5.259848 5.269688 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304941 9.114515 8.760842 7.496318 6.497346 42 H 11.888732 12.904880 12.773582 11.589037 10.452537 43 H 10.959294 12.127313 12.268060 11.252486 9.987170 44 H 6.678111 7.855370 8.218779 7.485590 6.241775 45 H 5.251055 6.310028 6.565192 5.828755 4.665913 46 H 6.391701 7.365631 7.231939 6.067398 4.845293 47 H 6.770590 7.910650 8.043894 7.063541 5.760948 48 H 7.795471 8.883883 8.868133 7.746133 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219399 5.217186 5.837694 6.421905 6.417048 33 H 3.299361 4.156651 4.572565 4.310218 3.475514 34 H 3.183460 3.589355 4.971579 5.853323 5.616079 35 H 2.703266 3.936446 4.873788 4.939436 4.025436 36 H 7.237583 8.269570 9.538232 9.933409 9.099127 37 H 8.289501 9.135562 10.493397 11.097884 10.419949 38 H 10.022308 10.652035 12.034723 12.820192 12.310161 39 H 8.176296 8.266922 9.568605 10.673201 10.610432 40 H 5.921110 6.188409 7.535824 8.523251 8.337653 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168975 5.145561 5.204559 4.236075 45 H 3.446106 4.434942 5.672225 6.126194 5.453391 46 H 3.356484 3.618679 4.725467 5.487680 5.321961 47 H 3.999977 4.622963 5.535494 5.919130 5.450318 48 H 2.664986 3.048434 3.806706 4.220468 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842007 0.000000 33 H 2.878350 4.148060 0.000000 34 H 4.418748 5.252820 5.157684 0.000000 35 H 2.790451 7.032581 4.431219 3.528524 0.000000 36 H 7.750780 9.266410 8.091039 5.310267 5.194024 37 H 9.043786 9.166889 9.002286 5.702560 6.803441 38 H 10.955892 10.101543 10.795737 7.067896 8.924628 39 H 9.443337 8.329740 9.800527 5.026522 8.055900 40 H 7.130447 7.186687 7.784767 2.795182 5.600137 41 H 3.357011 5.088603 4.841922 3.145997 4.416490 42 H 3.376704 7.120403 5.082415 6.901674 5.937980 43 H 2.127786 7.110569 3.742444 6.533516 4.513867 44 H 2.948579 5.147012 2.581319 3.520628 2.464786 45 H 4.132131 4.646105 3.732567 2.361635 3.245278 46 H 4.347508 7.416416 6.336818 2.607519 3.053049 47 H 4.501468 8.586352 6.694002 3.903178 2.518046 48 H 3.199107 7.636107 5.733039 3.698601 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198210 8.838700 10.154476 7.450113 5.522676 42 H 10.988247 12.176645 13.891994 11.657949 9.545084 43 H 9.585845 11.034330 13.026395 11.553246 9.242463 44 H 5.546346 6.652809 8.645524 8.045792 5.849790 45 H 4.817975 5.401873 7.141770 6.379175 4.346124 46 H 5.810455 6.836009 8.392489 6.285618 3.953928 47 H 5.427323 6.972961 8.846555 7.466400 5.083475 48 H 6.717022 8.086100 9.876456 7.999759 5.623570 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213784 4.689129 0.000000 45 H 4.473069 7.183198 6.118078 1.769820 0.000000 46 H 3.387633 6.440860 6.184001 4.647812 4.310883 47 H 4.739940 6.824274 6.074691 4.784557 4.893272 48 H 3.332805 5.111113 4.706338 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116706503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718680650 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000029 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000624 -0.000001537 -0.000001728 2 9 -0.000000019 -0.000000513 -0.000000605 3 9 0.000002327 0.000001756 0.000001137 4 8 0.000000567 0.000000523 0.000000429 5 7 -0.000000934 0.000000315 0.000000872 6 7 -0.000001105 0.000000991 0.000001294 7 7 -0.000001331 0.000001068 0.000001642 8 7 -0.000000159 -0.000000588 -0.000000294 9 7 -0.000001104 0.000000406 0.000001025 10 6 -0.000001425 0.000001175 0.000001851 11 6 -0.000001204 0.000000535 0.000000904 12 6 -0.000000690 -0.000000106 0.000000149 13 6 0.000000356 0.000000027 -0.000000022 14 6 0.000000637 -0.000000578 -0.000000823 15 6 0.000001692 -0.000000439 -0.000000990 16 6 0.000000388 -0.000000946 -0.000000819 17 6 -0.000000499 -0.000001612 -0.000001377 18 6 -0.000000239 -0.000000885 -0.000001086 19 6 -0.000001297 0.000000346 0.000000464 20 6 -0.000000618 -0.000000629 -0.000000492 21 6 -0.000001282 -0.000000905 -0.000000799 22 6 -0.000001448 -0.000000642 -0.000000220 23 6 -0.000000848 -0.000000081 0.000000229 24 6 -0.000000374 0.000000325 0.000000330 25 6 -0.000000272 0.000000054 0.000000130 26 6 0.000000919 0.000000235 0.000000089 27 6 0.000001425 0.000000924 0.000000484 28 6 0.000001870 0.000001113 0.000000669 29 6 0.000001770 0.000000770 0.000000323 30 6 0.000001106 0.000000258 -0.000000218 31 6 0.000000699 -0.000000035 -0.000000221 32 1 -0.000001549 0.000001724 0.000002369 33 1 -0.000001168 0.000000175 0.000000525 34 1 0.000000316 0.000000392 0.000000209 35 1 0.000000435 -0.000000862 -0.000001153 36 1 -0.000001173 -0.000001899 -0.000001680 37 1 -0.000001696 -0.000001383 -0.000000919 38 1 -0.000001962 -0.000000887 -0.000000291 39 1 0.000000067 0.000000752 0.000000806 40 1 0.000000351 0.000000225 0.000000272 41 1 0.000001476 0.000001223 0.000000781 42 1 0.000002035 0.000001022 0.000000427 43 1 0.000000927 -0.000000031 -0.000000385 44 1 -0.000000940 -0.000000516 -0.000000273 45 1 -0.000001012 -0.000000173 0.000000105 46 1 0.000001773 -0.000000020 -0.000000664 47 1 0.000001825 -0.000000844 -0.000001522 48 1 0.000002008 -0.000000222 -0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000055 Search for a local minimum. Step number 78 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 69 70 71 72 73 74 75 76 77 78 DE= -1.82D-11 DEPred=-1.78D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00000 0.00032 0.00174 0.00279 0.00480 Eigenvalues --- 0.00549 0.00725 0.01084 0.01142 0.01351 Eigenvalues --- 0.01618 0.01788 0.01836 0.01894 0.01985 Eigenvalues --- 0.02043 0.02100 0.02139 0.02154 0.02160 Eigenvalues --- 0.02197 0.02213 0.02216 0.02236 0.02259 Eigenvalues --- 0.02274 0.02335 0.02364 0.02405 0.02487 Eigenvalues --- 0.02547 0.03034 0.03453 0.04061 0.04150 Eigenvalues --- 0.04471 0.04729 0.04848 0.05132 0.05352 Eigenvalues --- 0.05554 0.05641 0.05723 0.05852 0.06225 Eigenvalues --- 0.07522 0.08065 0.08743 0.08925 0.11301 Eigenvalues --- 0.12973 0.13289 0.14083 0.15065 0.15414 Eigenvalues --- 0.15663 0.15791 0.15828 0.15978 0.16003 Eigenvalues --- 0.16021 0.16093 0.16119 0.16361 0.17041 Eigenvalues --- 0.17897 0.18829 0.19889 0.20256 0.21163 Eigenvalues --- 0.21775 0.22168 0.22386 0.22555 0.22847 Eigenvalues --- 0.23468 0.23691 0.23806 0.24619 0.24862 Eigenvalues --- 0.25166 0.25339 0.25649 0.26179 0.26859 Eigenvalues --- 0.27341 0.28448 0.28804 0.29122 0.30935 Eigenvalues --- 0.31564 0.33250 0.33423 0.34089 0.36055 Eigenvalues --- 0.37283 0.37914 0.38869 0.39830 0.41001 Eigenvalues --- 0.41882 0.43222 0.44456 0.45069 0.45414 Eigenvalues --- 0.45789 0.46088 0.46613 0.46889 0.47366 Eigenvalues --- 0.47934 0.48051 0.48802 0.49409 0.49968 Eigenvalues --- 0.50068 0.50602 0.50966 0.51481 0.52768 Eigenvalues --- 0.54332 0.55596 0.55836 0.58993 0.59856 Eigenvalues --- 0.60807 0.61768 0.62268 0.63087 0.63744 Eigenvalues --- 0.64899 0.66677 0.66835 0.68126 0.70135 Eigenvalues --- 0.76505 0.78827 1.38066 Eigenvalue 1 is 2.26D-09 Eigenvector: D63 D67 D65 D55 D54 1 0.31883 0.31865 0.28518 -0.20198 -0.19925 D75 D61 D60 D56 D62 1 -0.19709 -0.19420 -0.19146 -0.19034 -0.18255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.30694725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00001 0.00001 3.27789 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00001 -0.00001 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00001 0.00001 2.83259 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00001 -0.00001 2.58321 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00001 -0.00001 2.77039 R32 2.69879 -0.00000 0.00000 0.00001 0.00001 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 -0.00000 0.00000 -0.00001 -0.00001 2.64013 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61304 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56067 A2 1.86474 -0.00000 0.00000 -0.00001 -0.00001 1.86473 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00001 -0.00001 1.92569 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90080 A21 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91250 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 0.00001 0.00001 1.91928 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91684 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 0.00000 0.00000 -0.00000 -0.00000 1.89513 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 0.00000 0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 -0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15598 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24269 A45 1.99028 0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00001 0.00001 2.10306 A56 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A62 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 -0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 0.00000 0.00000 -0.00001 -0.00001 -0.00066 D2 3.13545 0.00000 0.00000 0.00002 0.00002 3.13547 D3 0.00628 -0.00000 0.00000 0.00001 0.00001 0.00629 D4 -3.10944 -0.00000 0.00000 -0.00001 -0.00001 -3.10945 D5 1.14841 -0.00000 0.00000 0.00002 0.00002 1.14843 D6 -0.95341 0.00000 0.00000 0.00002 0.00002 -0.95339 D7 -3.03071 -0.00000 0.00000 0.00002 0.00002 -3.03069 D8 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07642 -0.00000 0.00000 0.00001 0.00001 3.07642 D10 -0.00874 -0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.371465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904976 8.064286 6.675686 2 9 0 -1.752082 11.004205 3.035861 3 9 0 2.296294 9.258796 -0.100056 4 8 0 1.182313 8.323110 4.443750 5 7 0 1.088866 11.261547 5.002150 6 7 0 2.345384 11.047022 5.440316 7 7 0 2.230153 12.965995 4.247783 8 7 0 -0.469167 7.321251 6.504812 9 7 0 3.560746 4.031831 12.060198 10 6 0 2.985812 12.095771 4.963087 11 6 0 1.043348 12.403356 4.290526 12 6 0 0.041208 10.303137 5.229374 13 6 0 0.060708 9.131438 4.219247 14 6 0 -1.251225 8.299366 4.378395 15 6 0 -1.236342 7.070953 3.468120 16 6 0 -1.416637 7.872506 5.805718 17 6 0 -2.172742 7.350957 8.051051 18 6 0 -0.872574 7.022499 7.785900 19 6 0 2.813029 4.542553 11.337345 20 6 0 0.073910 6.393687 8.712186 21 6 0 -0.174361 6.353325 10.086976 22 6 0 0.717532 5.746436 10.949461 23 6 0 1.888241 5.170102 10.448226 24 6 0 2.150189 5.213576 9.076956 25 6 0 1.249502 5.820100 8.221409 26 6 0 0.169080 9.642185 2.794985 27 6 0 1.207085 9.217002 1.972963 28 6 0 1.289274 9.684027 0.674053 29 6 0 0.369466 10.570391 0.144967 30 6 0 -0.666699 11.007062 0.957915 31 6 0 -0.744666 10.537912 2.253329 32 1 0 4.037231 12.242235 5.144306 33 1 0 0.133733 12.770116 3.844133 34 1 0 1.064428 7.914933 5.314778 35 1 0 -2.087810 8.945177 4.109623 36 1 0 -2.732544 7.191917 8.956090 37 1 0 -1.064057 6.817181 10.490093 38 1 0 0.522147 5.721147 12.011700 39 1 0 3.056745 4.769669 8.691784 40 1 0 1.444451 5.849691 7.159640 41 1 0 1.945709 8.532842 2.358627 42 1 0 0.472450 10.911561 -0.874152 43 1 0 -1.409209 11.707158 0.604475 44 1 0 -0.910997 10.826151 5.183049 45 1 0 0.174136 9.901047 6.231350 46 1 0 -0.369855 6.454954 3.699111 47 1 0 -2.138619 6.477996 3.608748 48 1 0 -1.177967 7.372853 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818778 0.000000 3 F 8.625007 5.410155 0.000000 4 O 4.664168 4.216764 4.771020 0.000000 5 N 5.382749 3.464608 5.612611 2.992483 0.000000 6 N 6.163533 4.751049 5.822017 3.124992 1.347904 7 N 7.502734 4.601692 5.714140 4.763691 2.185577 8 N 2.552345 5.219544 7.417960 2.824727 4.495708 9 N 9.330553 12.580891 13.296307 9.059928 10.401683 10 C 7.340794 5.230044 5.844594 4.213703 2.072645 11 C 6.332913 3.368418 5.543946 4.085486 1.346183 12 C 3.972943 2.918713 5.880382 2.416575 1.437974 13 C 3.996022 2.862493 4.865228 1.400641 2.491468 14 C 2.840370 3.060950 5.793265 2.434531 3.826175 15 C 3.749604 3.990402 5.477048 2.893033 5.031990 16 C 1.734583 4.194302 7.112371 2.968592 4.290555 17 C 1.713661 6.218948 9.489609 5.021364 5.935200 18 C 2.539401 6.260223 8.788120 4.133294 5.437466 19 C 8.174916 11.467686 12.382410 8.029539 9.394270 20 C 3.976430 7.537360 9.529084 4.813603 6.204077 21 C 4.692605 8.592911 10.877569 6.129161 7.179264 22 C 6.063015 9.816731 11.701324 7.012813 8.119411 23 C 6.751540 10.110978 11.320344 6.818616 8.210021 24 C 6.280711 9.233306 10.030089 5.663266 7.369423 25 C 4.968433 7.923028 9.064612 4.532139 6.324459 26 C 5.196098 2.367273 3.612933 2.342014 2.887892 27 C 6.352433 3.616700 2.342121 2.627631 3.656518 28 C 7.498993 4.070732 1.339460 4.009259 4.610983 29 C 7.723524 3.611984 2.343711 4.918387 4.958575 30 C 6.809017 2.344338 3.599314 4.772157 4.416176 31 C 5.508449 1.358188 4.052406 3.662860 3.382530 32 H 8.245885 6.284458 6.279737 4.899069 3.110436 33 H 6.276646 2.707036 5.706370 4.608136 2.128160 34 H 4.198874 4.761281 5.713483 0.969121 3.361274 35 H 2.833444 2.346333 6.086060 3.345491 4.031557 36 H 2.447652 7.109427 10.562906 6.080042 6.840958 37 H 4.415196 8.577303 11.375618 6.623614 7.382749 38 H 6.760808 10.660606 12.741946 8.029938 8.952709 39 H 7.103610 9.694521 9.900859 5.846899 7.722074 40 H 4.904707 7.334330 8.065409 3.682740 5.836899 41 H 6.510429 4.498882 2.587478 2.230358 3.894641 42 H 8.747230 4.499481 2.580168 5.956851 5.918901 43 H 7.236535 2.554083 4.496842 5.736532 5.077253 44 H 3.719115 2.312909 6.376089 3.345702 2.054689 45 H 3.612764 3.890813 6.708408 2.588787 2.049054 46 H 4.228095 4.800639 5.422504 2.540417 5.189327 47 H 3.536909 4.578666 6.415335 3.889764 5.936379 48 H 4.640926 3.727037 4.690171 3.248637 5.187270 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789177 6.651589 0.000000 9 N 9.721772 11.942512 7.610703 0.000000 10 C 1.318245 1.356455 6.091785 10.757633 0.000000 11 C 2.203850 1.314114 5.746177 11.695620 2.078488 12 C 2.430450 3.584106 3.283118 9.918497 3.457621 13 C 3.221834 4.405806 2.963334 9.986830 4.230461 14 C 4.648966 5.823614 2.467786 10.018833 5.719007 15 C 5.703283 6.883021 3.142085 10.299132 6.731293 16 C 4.935977 6.455220 1.300120 8.868125 6.158535 17 C 6.394552 8.085727 2.300849 7.743561 7.658946 18 C 5.661608 7.580919 1.375928 6.846024 6.970904 19 C 8.792142 11.025244 6.468953 1.158635 9.884944 20 C 6.125215 8.232589 2.455160 5.380109 7.419480 21 C 7.069042 9.143592 3.722324 4.820163 8.319652 22 C 7.816444 9.966070 4.862428 3.501067 9.016420 23 C 7.734749 9.966863 5.073001 2.586772 8.902601 24 C 6.876943 9.133855 4.233113 3.505129 8.061439 25 C 6.021308 8.234998 2.855519 4.824526 7.281173 26 C 3.702383 4.172092 4.422319 11.350051 4.319113 27 C 4.082553 4.502935 5.190505 11.583524 4.515754 28 C 5.068569 4.942480 6.532425 12.913219 5.204860 29 C 5.672050 5.102369 7.190816 13.961009 5.690900 30 C 5.400570 4.801291 6.662753 13.776277 5.528791 31 C 4.468164 4.327006 5.338344 12.531574 4.866845 32 H 2.092487 2.143155 6.809896 10.745573 1.076928 33 H 3.226182 2.143893 6.093671 12.474204 3.137061 34 H 3.386236 5.292506 2.029914 8.173786 4.614631 35 H 5.083474 5.901769 3.315730 10.920567 6.032934 36 H 7.280649 8.951899 3.338917 7.695917 8.525928 37 H 7.417283 9.360885 4.060843 5.622473 8.649436 38 H 8.652874 10.755627 5.819696 3.476956 9.817761 39 H 7.105156 9.360137 4.870881 3.484915 8.220705 40 H 5.547973 7.729038 2.501244 5.639041 6.798100 41 H 3.997205 4.827283 4.948780 10.816095 4.534258 42 H 6.587772 5.791756 8.259907 14.972163 6.464728 43 H 6.157768 5.301256 7.411736 14.657581 6.201994 44 H 3.273986 3.914138 3.771815 10.651500 4.104320 45 H 2.579401 4.189947 2.672820 8.938248 3.785608 46 H 5.611720 7.032406 2.938075 9.551383 6.684082 47 H 6.658597 7.847844 3.447511 10.483009 7.723563 48 H 5.917110 6.798898 4.142315 11.246145 6.788992 11 12 13 14 15 11 C 0.000000 12 C 2.509311 0.000000 13 C 3.417031 1.547131 0.000000 14 C 4.702714 2.531728 1.561679 0.000000 15 C 5.857291 3.896301 2.547966 1.528993 0.000000 16 C 5.373632 2.892308 2.506860 1.498940 2.477772 17 C 7.071882 4.645298 4.779240 3.903470 4.685990 18 C 6.696418 4.258334 4.247312 3.658532 4.333347 19 C 10.704281 8.841641 8.905080 8.891501 9.204070 20 C 7.523763 5.235919 5.261365 4.916232 5.447538 21 C 8.466671 6.264485 6.496415 6.126549 6.741813 22 C 9.421367 7.344408 7.562105 7.319314 7.844898 23 C 9.536827 7.549569 7.604752 7.516075 7.880237 24 C 8.707924 6.719770 6.581254 6.570250 6.810101 25 C 7.670306 5.523574 5.328743 5.212404 5.507977 26 C 3.259609 2.525760 1.516947 2.515476 3.006586 27 C 3.943445 3.625352 2.523350 3.559698 3.579295 28 C 4.531457 4.763604 3.792510 4.700380 4.584071 29 C 4.582525 5.101997 4.331936 5.070119 5.086062 30 C 3.997523 4.386571 3.831888 4.401473 4.703039 31 C 3.290448 3.086999 2.547868 3.127874 3.706382 32 H 3.117408 4.442470 5.132789 6.640828 7.573792 33 H 1.077580 2.830802 3.658690 4.710748 5.873580 34 H 4.603854 2.599575 1.920294 2.527222 3.068548 35 H 4.668606 2.762357 2.159361 1.090497 2.156209 36 H 7.948833 5.591225 5.831096 4.937209 5.689557 37 H 8.607039 6.406922 6.778229 6.291641 7.028668 38 H 10.224485 8.199139 8.518529 8.249812 8.826495 39 H 9.038695 7.190342 6.928554 7.044337 7.142350 40 H 7.165418 5.052544 4.618498 4.582892 4.722864 41 H 4.418978 3.873275 2.715410 3.788715 3.673355 42 H 5.406041 6.148917 5.411200 6.114235 6.043639 43 H 4.481819 5.046254 4.675635 5.087286 5.452040 44 H 2.665265 1.087374 2.178342 2.673549 4.141055 45 H 3.283881 1.087797 2.157249 2.833810 4.199323 46 H 6.142507 4.161633 2.760343 2.154088 1.087939 47 H 6.760149 4.691458 3.500072 2.167305 1.088796 48 H 5.807274 4.235983 2.801813 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425949 0.000000 18 C 2.222530 1.366977 0.000000 19 C 7.718650 6.598846 5.687404 0.000000 20 C 3.585553 2.530002 1.466029 4.221484 0.000000 21 C 4.709600 3.022215 2.496046 3.710366 1.397610 22 C 5.960952 4.396470 3.763627 2.447630 2.416316 23 C 6.306987 5.195590 4.259279 1.428139 2.793348 24 C 5.522060 4.930376 3.751815 2.449283 2.415916 25 C 4.142008 3.752906 2.477628 3.712923 1.397098 26 C 3.835463 6.193552 5.732106 10.294106 6.750931 27 C 4.835452 7.200591 6.552180 10.588729 7.394074 28 C 6.077627 8.476372 7.895296 11.935761 8.770122 29 C 6.520187 8.906949 8.515519 12.945082 9.535694 30 C 5.821429 8.120828 7.908255 12.713415 9.053201 31 C 4.491703 6.768284 6.556206 11.450802 7.717610 32 H 7.019734 8.422442 7.637398 9.956781 7.914746 33 H 5.498913 7.237767 7.041682 11.446381 8.022491 34 H 2.529526 4.276041 3.264178 7.120524 3.851973 35 H 2.116089 4.252482 4.323020 9.779636 5.689175 36 H 3.481330 1.075996 2.203982 6.591122 2.927942 37 H 4.814706 2.731853 2.718727 4.574228 2.152967 38 H 6.848463 5.060183 4.636394 2.663077 3.397060 39 H 6.161828 5.866951 4.619028 2.666452 3.396344 40 H 3.756422 4.016527 2.671382 4.586374 2.141194 41 H 4.860436 7.124758 6.299138 9.863671 6.960411 42 H 7.577939 9.966654 9.588034 13.970083 10.605088 43 H 6.462007 8.660887 8.591093 13.577678 9.806508 44 H 3.060621 4.679146 4.609129 9.551299 5.750790 45 H 2.612795 3.914346 3.434860 7.858014 4.297228 46 H 2.746452 4.795060 4.156523 8.492976 5.033051 47 H 2.700480 4.527393 4.398631 9.380616 5.563045 48 H 3.426836 5.714431 5.382091 10.167983 6.486009 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405171 1.397840 0.000000 24 C 2.778975 2.417171 1.396742 0.000000 25 C 2.406669 2.780411 2.406075 1.382413 0.000000 26 C 8.006728 9.053902 9.029239 7.937287 6.724711 27 C 8.714714 9.636494 9.416553 8.208750 7.112231 28 C 10.091528 11.018872 10.782799 9.556929 8.479039 29 C 10.813091 11.837600 11.731451 10.566308 9.411092 30 C 10.258626 11.376346 11.430827 10.364272 9.128786 31 C 8.899553 10.035885 10.144059 9.126369 7.864632 32 H 8.766228 9.322855 9.097516 8.272165 7.647471 33 H 8.957858 10.007926 10.220203 9.410091 8.289042 34 H 5.171758 6.047509 5.879205 4.757119 3.587629 35 H 6.790267 8.055139 8.380815 7.520629 6.149028 36 H 2.920007 4.238629 5.259835 5.269679 4.275317 37 H 1.081306 2.128749 3.380930 3.860036 3.390229 38 H 2.142274 1.080355 2.148095 3.394241 3.860718 39 H 3.859349 3.394568 2.147285 1.080396 2.142611 40 H 3.382823 3.860286 3.387269 2.139815 1.079923 41 H 8.304960 9.114543 8.760875 7.496351 6.497375 42 H 11.888743 12.904899 12.773608 11.589063 10.452561 43 H 10.959297 12.127323 12.268077 11.252504 9.987186 44 H 6.678121 7.855388 8.218802 7.485610 6.241789 45 H 5.251060 6.310043 6.565214 5.828776 4.665927 46 H 6.391663 7.365594 7.231901 6.067359 4.845259 47 H 6.770619 7.910679 8.043920 7.063563 5.760975 48 H 7.795458 8.883866 8.868106 7.746099 6.474148 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423806 1.382613 0.000000 30 C 2.436439 2.783110 2.378409 1.387517 0.000000 31 C 1.389478 2.373339 2.712958 2.384855 1.379955 32 H 5.219403 5.217201 5.837710 6.421912 6.417046 33 H 3.299380 4.156679 4.572595 4.310242 3.475529 34 H 3.183458 3.589355 4.971578 5.853322 5.616076 35 H 2.703266 3.936438 4.873781 4.939436 4.025443 36 H 7.237572 8.269565 9.538227 9.933400 9.099112 37 H 8.289509 9.135575 10.493408 11.097892 10.419952 38 H 10.022327 10.652060 12.034748 12.820212 12.310175 39 H 8.176324 8.266957 9.568641 10.673234 10.610458 40 H 5.921132 6.188437 7.535852 8.523276 8.337674 41 H 2.139500 1.078136 2.143345 3.396533 3.861144 42 H 3.894344 3.393712 2.137985 1.079633 2.159456 43 H 3.399035 3.862464 3.373382 2.160340 1.079989 44 H 2.875968 4.168967 5.145550 5.204543 4.236055 45 H 3.446105 4.434948 5.672229 6.126192 5.453383 46 H 3.356536 3.618733 4.725526 5.487746 5.322025 47 H 3.999972 4.622951 5.535479 5.919118 5.450312 48 H 2.664976 3.048396 3.806682 4.220474 3.951964 31 32 33 34 35 31 C 0.000000 32 H 5.842004 0.000000 33 H 2.878364 4.148060 0.000000 34 H 4.418745 5.252824 5.157692 0.000000 35 H 2.790461 7.032588 4.431241 3.528513 0.000000 36 H 7.750764 9.266351 8.090980 5.310263 5.194019 37 H 9.043790 9.166885 9.002273 5.702577 6.803442 38 H 10.955905 10.101559 10.795739 7.067922 8.924632 39 H 9.443361 8.329778 9.800555 5.026548 8.055899 40 H 7.130465 7.186703 7.784783 2.795202 5.600134 41 H 3.357009 5.088622 4.841949 3.145997 4.416478 42 H 3.376702 7.120407 5.082437 6.901672 5.937981 43 H 2.127786 7.110561 3.742450 6.533514 4.513879 44 H 2.948561 5.147014 2.581309 3.520631 2.464791 45 H 4.132124 4.646109 3.732559 2.361645 3.245275 46 H 4.347564 7.416442 6.336868 2.607505 3.053047 47 H 4.501464 8.586356 6.694009 3.903182 2.518023 48 H 3.199132 7.636079 5.733064 3.698550 2.478231 36 37 38 39 40 36 H 0.000000 37 H 2.297269 0.000000 38 H 4.700313 2.456140 0.000000 39 H 6.281163 4.940367 4.283846 0.000000 40 H 4.740895 4.280252 4.940612 2.472530 0.000000 41 H 8.198210 8.838717 10.154505 7.450151 5.522706 42 H 10.988239 12.176652 13.892014 11.657983 9.545110 43 H 9.585827 11.034330 13.026406 11.553271 9.242482 44 H 5.546307 6.652817 8.645544 8.045817 5.849803 45 H 4.817923 5.401874 7.141787 6.379201 4.346136 46 H 5.810442 6.835975 8.392453 6.285583 3.953898 47 H 5.427384 6.972993 8.846587 7.466421 5.083501 48 H 6.717049 8.086097 9.876444 7.999721 5.623539 41 42 43 44 45 41 H 0.000000 42 H 4.275472 0.000000 43 H 4.940526 2.521894 0.000000 44 H 4.625731 6.213767 4.689108 0.000000 45 H 4.473079 7.183195 6.118067 1.769821 0.000000 46 H 3.387676 6.440928 6.184066 4.647824 4.310883 47 H 4.739929 6.824263 6.074688 4.784551 4.893276 48 H 3.332745 5.111123 4.706382 4.428246 4.766184 46 47 48 46 H 0.000000 47 H 1.771221 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395166 0.0704337 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3109164489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2711138864 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000041 0.000008 -0.000005 Rot= 1.000000 -0.000000 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001093 -0.000003131 -0.000001994 2 9 0.000000572 -0.000001102 -0.000001132 3 9 0.000002814 0.000001588 0.000000722 4 8 -0.000000668 -0.000001169 0.000003294 5 7 -0.000000198 -0.000000394 0.000000922 6 7 -0.000000956 0.000000810 0.000001549 7 7 0.000000244 0.000000919 -0.000000104 8 7 0.000000030 -0.000000972 -0.000005350 9 7 -0.000002597 0.000001569 -0.000000377 10 6 -0.000002541 0.000001674 0.000002853 11 6 -0.000001822 0.000001572 0.000001821 12 6 -0.000001367 -0.000000952 -0.000000403 13 6 0.000000998 0.000000277 0.000000349 14 6 -0.000000734 -0.000001881 -0.000000175 15 6 0.000001798 -0.000000272 -0.000000927 16 6 0.000001108 0.000002528 -0.000000378 17 6 -0.000003792 -0.000000198 -0.000001116 18 6 -0.000000791 0.000000761 -0.000000800 19 6 -0.000001119 0.000000058 0.000000523 20 6 -0.000000738 -0.000001236 -0.000000037 21 6 -0.000000916 -0.000001270 0.000002861 22 6 0.000000215 -0.000001682 -0.000000797 23 6 -0.000001024 0.000000080 0.000000894 24 6 0.000000612 -0.000000156 0.000003080 25 6 0.000002201 -0.000001219 -0.000001374 26 6 0.000000657 -0.000000556 0.000000538 27 6 0.000001852 0.000000640 0.000000804 28 6 0.000001785 0.000001356 0.000000731 29 6 0.000002101 0.000000887 0.000000183 30 6 0.000001218 0.000000368 -0.000001175 31 6 -0.000001041 0.000000859 0.000000919 32 1 -0.000001794 0.000001648 0.000002221 33 1 -0.000001607 0.000000338 0.000000292 34 1 0.000001466 0.000001112 -0.000001695 35 1 0.000000454 -0.000000391 -0.000001037 36 1 -0.000001715 -0.000002331 -0.000001447 37 1 -0.000001956 -0.000001208 -0.000001093 38 1 -0.000002203 -0.000000700 -0.000001343 39 1 -0.000000603 0.000000965 0.000000618 40 1 0.000000198 0.000000415 -0.000000412 41 1 0.000001508 0.000001079 0.000000724 42 1 0.000001810 0.000001012 0.000000256 43 1 0.000000737 0.000000058 -0.000000273 44 1 -0.000000510 -0.000000293 0.000000323 45 1 -0.000000969 -0.000000257 0.000000339 46 1 0.000001848 -0.000000140 -0.000001035 47 1 0.000002260 -0.000000788 -0.000001341 48 1 0.000002084 -0.000000278 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005350 RMS 0.000001408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003511 RMS 0.000000655 Search for a local minimum. Step number 79 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= 2.48D-10 DEPred=-9.37D-12 R=-2.64D+01 Trust test=-2.64D+01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00000 0.00079 0.00209 0.00313 0.00359 Eigenvalues --- 0.00562 0.00708 0.00763 0.00860 0.01387 Eigenvalues --- 0.01491 0.01692 0.01798 0.01912 0.01969 Eigenvalues --- 0.02121 0.02134 0.02145 0.02157 0.02190 Eigenvalues --- 0.02204 0.02222 0.02235 0.02248 0.02262 Eigenvalues --- 0.02286 0.02342 0.02396 0.02436 0.02505 Eigenvalues --- 0.02549 0.02935 0.03604 0.04043 0.04504 Eigenvalues --- 0.04557 0.04850 0.04996 0.05250 0.05444 Eigenvalues --- 0.05509 0.05606 0.05744 0.06080 0.06530 Eigenvalues --- 0.07585 0.07998 0.08518 0.08830 0.11371 Eigenvalues --- 0.12881 0.13841 0.14229 0.15013 0.15423 Eigenvalues --- 0.15613 0.15720 0.15878 0.15935 0.16003 Eigenvalues --- 0.16025 0.16076 0.16118 0.16400 0.16943 Eigenvalues --- 0.17897 0.18183 0.19045 0.19625 0.21117 Eigenvalues --- 0.22032 0.22313 0.22444 0.22583 0.22882 Eigenvalues --- 0.23540 0.23720 0.23951 0.24612 0.24940 Eigenvalues --- 0.25120 0.25206 0.25745 0.25906 0.26213 Eigenvalues --- 0.27281 0.28767 0.29169 0.29323 0.30864 Eigenvalues --- 0.31652 0.33099 0.33227 0.35075 0.36700 Eigenvalues --- 0.37664 0.37991 0.38585 0.39733 0.41161 Eigenvalues --- 0.42245 0.42952 0.43889 0.44551 0.45548 Eigenvalues --- 0.46033 0.46281 0.46680 0.46880 0.47194 Eigenvalues --- 0.47830 0.48281 0.48916 0.49307 0.49628 Eigenvalues --- 0.50087 0.50207 0.51013 0.51443 0.52326 Eigenvalues --- 0.53507 0.54899 0.55994 0.56880 0.59161 Eigenvalues --- 0.60908 0.61650 0.62184 0.62918 0.63268 Eigenvalues --- 0.64690 0.65282 0.66626 0.67844 0.69113 Eigenvalues --- 0.76460 0.78541 1.38260 Eigenvalue 1 is 1.79D-07 Eigenvector: D19 D76 D18 D75 D17 1 0.25334 0.23261 0.22372 0.20502 0.20013 D6 D7 D5 D31 D16 1 -0.18274 -0.18103 -0.17327 0.17278 0.15956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.20255405D-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= 1.00000000D-04 Quartic linear search produced a step of -0.96893. Iteration 1 RMS(Cart)= 0.00012691 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00001 0.00002 0.00001 3.27790 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00001 3.23834 R3 2.56660 -0.00000 -0.00000 0.00002 0.00002 2.56662 R4 2.53121 0.00000 0.00000 0.00000 0.00001 2.53122 R5 2.64683 0.00000 -0.00000 -0.00001 -0.00001 2.64682 R6 1.83137 -0.00000 -0.00000 -0.00001 -0.00002 1.83136 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00001 -0.00001 2.54391 R9 2.71738 0.00000 0.00000 -0.00002 -0.00001 2.71736 R10 2.49112 -0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00001 0.00001 2.56334 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00002 -0.00003 2.45685 R14 2.60013 0.00000 0.00001 -0.00003 -0.00002 2.60010 R15 2.18950 -0.00000 -0.00000 0.00001 0.00000 2.18951 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00001 -0.00001 2.03632 R18 2.92365 0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00002 -0.00002 2.05482 R20 2.05564 0.00000 0.00000 -0.00002 -0.00001 2.05562 R21 2.95115 -0.00000 0.00000 -0.00002 -0.00002 2.95112 R22 2.86662 -0.00000 -0.00000 -0.00001 -0.00001 2.86660 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83259 -0.00000 -0.00001 0.00001 0.00001 2.83259 R25 2.06074 0.00000 -0.00000 -0.00001 -0.00001 2.06073 R26 2.05591 0.00000 0.00000 -0.00001 -0.00001 2.05590 R27 2.05753 -0.00000 -0.00000 -0.00001 -0.00001 2.05752 R28 2.05704 0.00000 0.00000 -0.00001 -0.00001 2.05703 R29 2.58321 0.00000 0.00000 -0.00002 -0.00001 2.58320 R30 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R31 2.77039 0.00000 0.00001 -0.00003 -0.00002 2.77037 R32 2.69879 -0.00000 -0.00000 -0.00003 -0.00003 2.69876 R33 2.64110 0.00000 0.00000 -0.00002 -0.00001 2.64109 R34 2.64013 0.00000 0.00001 -0.00003 -0.00002 2.64011 R35 2.61006 -0.00000 -0.00000 -0.00001 -0.00002 2.61004 R36 2.04337 0.00000 0.00000 -0.00001 -0.00001 2.04336 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04158 -0.00000 -0.00000 -0.00001 -0.00001 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00001 -0.00001 2.63945 R40 2.61238 0.00000 0.00000 -0.00001 -0.00001 2.61237 R41 2.04165 -0.00000 -0.00000 -0.00001 -0.00001 2.04164 R42 2.04076 0.00000 0.00000 -0.00002 -0.00002 2.04074 R43 2.62798 0.00000 0.00000 -0.00001 -0.00001 2.62797 R44 2.62573 0.00000 0.00000 -0.00000 0.00000 2.62573 R45 2.61304 0.00000 0.00000 -0.00000 -0.00000 2.61304 R46 2.03738 0.00000 0.00000 -0.00001 -0.00001 2.03737 R47 2.61276 0.00000 0.00000 -0.00002 -0.00002 2.61274 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00001 -0.00001 2.04020 R50 2.60774 0.00000 0.00000 0.00000 0.00001 2.60774 R51 2.04088 0.00000 0.00000 -0.00001 -0.00001 2.04087 A1 1.56067 0.00000 0.00000 -0.00002 -0.00001 1.56066 A2 1.86473 0.00000 0.00001 -0.00000 0.00001 1.86474 A3 1.91596 0.00000 0.00000 0.00001 0.00001 1.91597 A4 2.11967 0.00000 -0.00000 -0.00002 -0.00002 2.11965 A5 2.24492 -0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00001 1.78092 A7 1.78369 -0.00000 -0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00001 -0.00001 1.95956 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00001 -0.00000 2.13673 A14 2.21824 0.00000 0.00000 0.00001 0.00001 2.21825 A15 1.97405 -0.00000 0.00000 -0.00002 -0.00002 1.97402 A16 1.88671 -0.00000 -0.00000 0.00003 0.00003 1.88675 A17 1.87851 0.00000 -0.00000 -0.00002 -0.00002 1.87849 A18 1.92569 0.00000 0.00001 0.00001 0.00001 1.92570 A19 1.89643 0.00000 -0.00000 -0.00001 -0.00001 1.89642 A20 1.90080 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000545 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-3.182620D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905047 8.064091 6.675638 2 9 0 -1.752178 11.004261 3.035789 3 9 0 2.296341 9.258872 -0.099959 4 8 0 1.182242 8.323181 4.443737 5 7 0 1.088852 11.261504 5.002255 6 7 0 2.345307 11.046915 5.440563 7 7 0 2.230347 12.965772 4.247805 8 7 0 -0.469161 7.321296 6.504792 9 7 0 3.560792 4.031927 12.060120 10 6 0 2.985871 12.095553 4.963270 11 6 0 1.043486 12.403245 4.290520 12 6 0 0.041129 10.303162 5.229414 13 6 0 0.060630 9.131496 4.219250 14 6 0 -1.251271 8.299395 4.378392 15 6 0 -1.236320 7.070970 3.468133 16 6 0 -1.416641 7.872526 5.805719 17 6 0 -2.172762 7.350815 8.050999 18 6 0 -0.872560 7.022509 7.785862 19 6 0 2.813033 4.542633 11.337296 20 6 0 0.073939 6.393741 8.712145 21 6 0 -0.174286 6.353472 10.086940 22 6 0 0.717588 5.746575 10.949426 23 6 0 1.888260 5.170177 10.448185 24 6 0 2.150180 5.213595 9.076913 25 6 0 1.249488 5.820096 8.221367 26 6 0 0.169017 9.642248 2.794999 27 6 0 1.207055 9.217089 1.973015 28 6 0 1.289271 9.684086 0.674099 29 6 0 0.369455 10.570392 0.144957 30 6 0 -0.666747 11.007053 0.957864 31 6 0 -0.744736 10.537936 2.253291 32 1 0 4.037284 12.241947 5.144574 33 1 0 0.133948 12.770012 3.843991 34 1 0 1.064318 7.914903 5.314702 35 1 0 -2.087877 8.945160 4.109605 36 1 0 -2.732579 7.191669 8.956002 37 1 0 -1.063923 6.817418 10.490067 38 1 0 0.522229 5.721344 12.011666 39 1 0 3.056719 4.769664 8.691742 40 1 0 1.444428 5.849655 7.159605 41 1 0 1.945681 8.532956 2.358701 42 1 0 0.472446 10.911520 -0.874168 43 1 0 -1.409276 11.707109 0.604395 44 1 0 -0.911049 10.826207 5.183086 45 1 0 0.174027 9.901030 6.231369 46 1 0 -0.369729 6.455095 3.699046 47 1 0 -2.138490 6.477883 3.608857 48 1 0 -1.178091 7.372855 2.423923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818943 0.000000 3 F 8.625001 5.410158 0.000000 4 O 4.664166 4.216792 4.770944 0.000000 5 N 5.382833 3.464768 5.612589 2.992392 0.000000 6 N 6.163510 4.751225 5.822103 3.124917 1.347902 7 N 7.502874 4.601849 5.713888 4.763462 2.185574 8 N 2.552347 5.219612 7.417880 2.824687 4.495583 9 N 9.330492 12.580924 13.296139 9.059893 10.401478 10 C 7.340831 5.230221 5.844528 4.213524 2.072640 11 C 6.333084 3.368567 5.543739 4.085297 1.346179 12 C 3.973028 2.918815 5.880369 2.416558 1.437966 13 C 3.996052 2.862535 4.865203 1.400636 2.491440 14 C 2.840367 3.061012 5.793252 2.434507 3.826157 15 C 3.749537 3.990466 5.477033 2.892971 5.031951 16 C 1.734591 4.194385 7.112330 2.968549 4.290481 17 C 1.713657 6.219074 9.489556 5.021343 5.935188 18 C 2.539389 6.260294 8.788028 4.133251 5.437342 19 C 8.174850 11.467729 12.382273 8.029519 9.394082 20 C 3.976404 7.537415 9.528968 4.813563 6.203906 21 C 4.692574 8.592922 10.877420 6.129083 7.179020 22 C 6.062972 9.816754 11.701179 7.012759 8.119183 23 C 6.751492 10.111031 11.320217 6.818599 8.209840 24 C 6.280666 9.233385 10.029986 5.663281 7.369292 25 C 4.968395 7.923117 9.064522 4.532157 6.324351 26 C 5.196134 2.367288 3.612930 2.341986 2.887917 27 C 6.352436 3.616702 2.342117 2.627575 3.656487 28 C 7.499011 4.070732 1.339463 4.009201 4.611003 29 C 7.723581 3.611992 2.343706 4.918342 4.958681 30 C 6.809108 2.344343 3.599308 4.772132 4.416331 31 C 5.508539 1.358198 4.052400 3.662846 3.382662 32 H 8.245884 6.284641 6.279709 4.898894 3.110430 33 H 6.276895 2.707127 5.706031 4.607919 2.128147 34 H 4.198841 4.761327 5.713378 0.969112 3.361245 35 H 2.833473 2.346418 6.086067 3.345472 4.031611 36 H 2.447637 7.109568 10.562849 6.080023 6.840980 37 H 4.415179 8.577274 11.375444 6.623496 7.382441 38 H 6.760761 10.660606 12.741783 8.029865 8.952446 39 H 7.103561 9.694612 9.900766 5.846939 7.721969 40 H 4.904681 7.334448 8.065345 3.682800 5.836841 41 H 6.510403 4.498885 2.587456 2.230295 3.894549 42 H 8.747278 4.499480 2.580162 5.956796 5.919019 43 H 7.236635 2.554066 4.496840 5.736504 5.077438 44 H 3.719277 2.313025 6.376085 3.345691 2.054699 45 H 3.612813 3.890901 6.708375 2.588771 2.049028 46 H 4.228097 4.800624 5.422318 2.540260 5.189160 47 H 3.536779 4.578837 6.415368 3.889655 5.936357 48 H 4.640826 3.727073 4.690279 3.248683 5.187333 6 7 8 9 10 6 N 0.000000 7 N 2.262278 0.000000 8 N 4.788951 6.651424 0.000000 9 N 9.721420 11.942192 7.610659 0.000000 10 C 1.318246 1.356462 6.091557 10.757225 0.000000 11 C 2.203853 1.314116 5.746069 11.695405 2.078492 12 C 2.430430 3.584094 3.283064 9.918416 3.457602 13 C 3.221829 4.405697 2.963310 9.986790 4.230395 14 C 4.648919 5.823555 2.467783 10.018791 5.718940 15 C 5.703216 6.882904 3.142053 10.299044 6.731179 16 C 4.935822 6.455136 1.300106 8.868065 6.158392 17 C 6.394409 8.085752 2.300843 7.743495 7.658857 18 C 5.661355 7.580782 1.375916 6.845982 6.970674 19 C 8.791809 11.024957 6.468915 1.158637 9.884568 20 C 6.124899 8.232377 2.455142 5.380079 7.419169 21 C 7.068633 9.143318 3.722286 4.820148 8.319260 22 C 7.816050 9.965790 4.862395 3.501067 9.016024 23 C 7.734418 9.966596 5.072977 2.586757 8.902240 24 C 6.876681 9.133617 4.233102 3.505095 8.061128 25 C 6.021074 8.234802 2.855518 4.824489 7.280905 26 C 3.702476 4.171994 4.422291 11.349992 4.319117 27 C 4.082617 4.502712 5.190446 11.583422 4.515680 28 C 5.068697 4.942313 6.532370 12.913102 5.204865 29 C 5.672258 5.102365 7.190787 13.960920 5.691037 30 C 5.400801 4.801401 6.662752 13.776232 5.528991 31 C 4.468347 4.327077 5.338350 12.531546 4.866990 32 H 2.092486 2.143161 6.809629 10.745058 1.076927 33 H 3.226176 2.143892 6.093612 12.474060 3.137060 34 H 3.386188 5.292369 2.029838 8.173772 4.614510 35 H 5.083497 5.901820 3.315735 10.920531 6.032963 36 H 7.280532 8.951983 3.338905 7.695845 8.525881 37 H 7.416805 9.360573 4.060794 5.622456 8.648990 38 H 8.652440 10.755322 5.819653 3.476974 9.817329 39 H 7.104939 9.359896 4.870873 3.484870 8.220412 40 H 5.547811 7.728867 2.501266 5.638987 6.797881 41 H 3.997194 4.826967 4.948703 10.815978 4.534080 42 H 6.588002 5.791785 8.259866 14.972057 6.464900 43 H 6.158024 5.301464 7.411737 14.657545 6.202257 44 H 3.273967 3.914187 3.771813 10.651441 4.104333 45 H 2.579318 4.189943 2.672729 8.938171 3.785561 46 H 5.611515 7.032101 2.938095 9.551350 6.683792 47 H 6.658501 7.847783 3.447383 10.482765 7.723453 48 H 5.917192 6.798876 4.142310 11.246115 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509301 0.000000 13 C 3.416933 1.547130 0.000000 14 C 4.702682 2.531722 1.561666 0.000000 15 C 5.857218 3.896287 2.547945 1.528994 0.000000 16 C 5.373590 2.892268 2.506835 1.498943 2.477764 17 C 7.071951 4.645320 4.779242 3.903459 4.685925 18 C 6.696340 4.258279 4.247280 3.658513 4.333296 19 C 10.704091 8.841570 8.905052 8.891466 9.203992 20 C 7.523625 5.235844 5.261329 4.916209 5.447483 21 C 8.466476 6.264344 6.496336 6.126502 6.741759 22 C 9.421173 7.344291 7.562046 7.319275 7.844840 23 C 9.536654 7.549503 7.604729 7.516053 7.880174 24 C 8.707778 6.719750 6.581265 6.570246 6.810039 25 C 7.670192 5.523567 5.328761 5.212406 5.507918 26 C 3.259506 2.525775 1.516940 2.515474 3.006586 27 C 3.943244 3.625337 2.523329 3.559686 3.579286 28 C 4.531306 4.763613 3.792495 4.700374 4.584062 29 C 4.582506 5.102050 4.331936 5.070124 5.086057 30 C 3.997605 4.386649 3.831897 4.401488 4.703044 31 C 3.290504 3.087072 2.547879 3.127891 3.706394 32 H 3.117411 4.442448 5.132729 6.640750 7.573662 33 H 1.077573 2.830788 3.658551 4.710715 5.873499 34 H 4.603759 2.599610 1.920287 2.527146 3.068383 35 H 4.668674 2.762391 2.159358 1.090490 2.156206 36 H 7.948956 5.591269 5.831102 4.937189 5.689469 37 H 8.606802 6.406717 6.778106 6.291577 7.028625 38 H 10.224266 8.198991 8.518448 8.249759 8.826434 39 H 9.038552 7.190347 6.928586 7.044343 7.142288 40 H 7.165330 5.052585 4.618557 4.582922 4.722816 41 H 4.418713 3.873234 2.715385 3.788694 3.673333 42 H 5.406046 6.148971 5.411191 6.114228 6.043616 43 H 4.481981 5.046339 4.675637 5.087291 5.452036 44 H 2.665320 1.087366 2.178344 2.673586 4.141095 45 H 3.283890 1.087789 2.157235 2.833767 4.199261 46 H 6.142272 4.161543 2.760243 2.154082 1.087935 47 H 6.760144 4.691450 3.500053 2.167313 1.088791 48 H 5.807273 4.236033 2.801865 2.164204 1.088532 16 17 18 19 20 16 C 0.000000 17 C 2.425939 0.000000 18 C 2.222503 1.366970 0.000000 19 C 7.718593 6.598772 5.687360 0.000000 20 C 3.585519 2.529974 1.466018 4.221452 0.000000 21 C 4.709545 3.022193 2.496027 3.710338 1.397604 22 C 5.960899 4.396429 3.763603 2.447613 2.416306 23 C 6.306945 5.195535 4.259251 1.428123 2.793333 24 C 5.522032 4.930318 3.751791 2.449264 2.415901 25 C 4.141988 3.752855 2.477609 3.712896 1.397085 26 C 3.835449 6.193555 5.732071 10.294063 6.750886 27 C 4.835416 7.200557 6.552112 10.588648 7.393992 28 C 6.077602 8.476348 7.895232 11.935668 8.770040 29 C 6.520189 8.906966 8.515487 12.945015 9.535642 30 C 5.821452 8.120882 7.908257 12.713387 9.053184 31 C 4.491728 6.768339 6.556212 11.450788 7.717602 32 H 7.019563 8.422300 7.637114 9.956306 7.914366 33 H 5.498916 7.237922 7.041676 11.446260 8.022428 34 H 2.529438 4.276003 3.264123 7.120523 3.851935 35 H 2.116106 4.252496 4.323014 9.779605 5.689161 36 H 3.481312 1.075989 2.203976 6.591037 2.927916 37 H 4.814642 2.731866 2.718714 4.574191 2.152960 38 H 6.848400 5.060142 4.636365 2.663066 3.397046 39 H 6.161804 5.866886 4.618999 2.666436 3.396324 40 H 3.756426 4.016482 2.671370 4.586337 2.141180 41 H 4.860383 7.124695 6.299049 9.863576 6.960310 42 H 7.577931 9.966661 9.587991 13.970001 10.605024 43 H 6.462031 8.660953 8.591100 13.577656 9.806498 44 H 3.060641 4.679229 4.609126 9.551251 5.750757 45 H 2.612706 3.914341 3.434775 7.857943 4.297133 46 H 2.746490 4.795073 4.156544 8.492958 5.033067 47 H 2.700426 4.527229 4.398474 9.380381 5.562865 48 H 3.426824 5.714354 5.382052 10.167962 6.485983 21 22 23 24 25 21 C 0.000000 22 C 1.381176 0.000000 23 C 2.405158 1.397837 0.000000 24 C 2.778960 2.417166 1.396737 0.000000 25 C 2.406654 2.780400 2.406064 1.382407 0.000000 26 C 8.006642 9.053832 9.029202 7.937280 6.724711 27 C 8.714596 9.636389 9.416477 8.208703 7.112191 28 C 10.091411 11.018764 10.782715 9.556869 8.478990 29 C 10.813006 11.837524 11.731394 10.566272 9.411067 30 C 10.258575 11.376306 11.430809 10.364275 9.128799 31 C 8.899506 10.035851 10.144053 9.126389 7.864661 32 H 8.765754 9.322368 9.097062 8.271770 7.647132 33 H 8.957757 10.007822 10.220102 9.410000 8.288979 34 H 5.171698 6.047477 5.879205 4.757141 3.587646 35 H 6.790228 8.055105 8.380797 7.520628 6.149033 36 H 2.920009 4.238595 5.259771 5.269604 4.275249 37 H 1.081300 2.128731 3.380908 3.860014 3.390209 38 H 2.142263 1.080350 2.148092 3.394232 3.860702 39 H 3.859329 3.394558 2.147277 1.080391 2.142602 40 H 3.382803 3.860267 3.387246 2.139796 1.079914 41 H 8.304823 9.114422 8.760784 7.496289 6.497319 42 H 11.888648 12.904810 12.773536 11.589010 10.452519 43 H 10.959255 12.127290 12.268065 11.252511 9.987202 44 H 6.678020 7.855304 8.218764 7.485614 6.241812 45 H 5.250897 6.309915 6.565144 5.828752 4.665912 46 H 6.391690 7.365613 7.231902 6.067348 4.845253 47 H 6.770460 7.910496 8.043707 7.063339 5.760758 48 H 7.795421 8.883838 8.868093 7.746100 6.474145 26 27 28 29 30 26 C 0.000000 27 C 1.390661 0.000000 28 C 2.398945 1.382762 0.000000 29 C 2.815022 2.423799 1.382603 0.000000 30 C 2.436444 2.783098 2.378397 1.387518 0.000000 31 C 1.389478 2.373327 2.712950 2.384858 1.379958 32 H 5.219427 5.217159 5.837754 6.422090 6.417275 33 H 3.299169 4.156364 4.572300 4.310063 3.475467 34 H 3.183424 3.589280 4.971500 5.853266 5.616050 35 H 2.703275 3.936437 4.873792 4.939464 4.025480 36 H 7.237579 8.269530 9.538204 9.933423 9.099177 37 H 8.289384 9.135422 10.493263 11.097780 10.419871 38 H 10.022236 10.651936 12.034622 12.820117 12.310115 39 H 8.176336 8.266930 9.568596 10.673208 10.610471 40 H 5.921168 6.188431 7.535830 8.523276 8.337711 41 H 2.139491 1.078129 2.143330 3.396513 3.861125 42 H 3.894343 3.393700 2.137972 1.079625 2.159451 43 H 3.399029 3.862447 3.373371 2.160345 1.079984 44 H 2.875980 4.168954 5.145563 5.204602 4.236141 45 H 3.446104 4.434918 5.672220 6.126226 5.453443 46 H 3.356411 3.618569 4.725355 5.487588 5.321900 47 H 4.000021 4.622975 5.535530 5.919208 5.450429 48 H 2.665060 3.048514 3.806777 4.220525 3.951987 31 32 33 34 35 31 C 0.000000 32 H 5.842165 0.000000 33 H 2.878294 4.148060 0.000000 34 H 4.418735 5.252692 5.157583 0.000000 35 H 2.790496 7.032607 4.431315 3.528459 0.000000 36 H 7.750829 9.266247 8.091201 5.310231 5.194028 37 H 9.043707 9.166359 9.002145 5.702481 6.803386 38 H 10.955850 10.101031 10.795619 7.067877 8.924584 39 H 9.443393 8.329401 9.800451 5.026588 8.055905 40 H 7.130523 7.186422 7.784729 2.795247 5.600164 41 H 3.356994 5.088468 4.841602 3.145907 4.416466 42 H 3.376699 7.120629 5.082283 6.901604 5.937998 43 H 2.127776 7.110857 3.742497 6.533489 4.513907 44 H 2.948637 5.147019 2.581390 3.520666 2.464878 45 H 4.132176 4.646049 3.732591 2.361694 3.245270 46 H 4.347463 7.416129 6.336629 2.607273 3.053033 47 H 4.501571 8.586213 6.694038 3.902937 2.518087 48 H 3.199165 7.636107 5.733005 3.698489 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.297354 0.000000 38 H 4.700289 2.456118 0.000000 39 H 6.281075 4.940339 4.283834 0.000000 40 H 4.740826 4.280230 4.940588 2.472509 0.000000 41 H 8.198142 8.838547 10.154364 7.450112 5.522684 42 H 10.988253 12.176533 13.891909 11.657937 9.545090 43 H 9.585909 11.034258 13.026355 11.553286 9.242520 44 H 5.546415 6.652655 8.645428 8.045841 5.849870 45 H 4.817947 5.401639 7.141629 6.379206 4.346169 46 H 5.810437 6.836019 8.392475 6.285557 3.953883 47 H 5.427190 6.972879 8.846411 7.466186 5.083286 48 H 6.716942 8.086052 9.876406 7.999735 5.623561 41 42 43 44 45 41 H 0.000000 42 H 4.275445 0.000000 43 H 4.940503 2.521901 0.000000 44 H 4.625696 6.213828 4.689203 0.000000 45 H 4.473024 7.183230 6.118136 1.769813 0.000000 46 H 3.387500 6.440751 6.183944 4.647797 4.310777 47 H 4.739902 6.824342 6.074812 4.784634 4.893183 48 H 3.332873 5.111147 4.706366 4.428310 4.766187 46 47 48 46 H 0.000000 47 H 1.771206 0.000000 48 H 1.766825 1.768449 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395170 0.0704354 0.0655760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3229849703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2831822344 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000095 0.000027 -0.000051 Rot= 1.000000 -0.000002 0.000001 -0.000002 Ang= -0.00 deg. B after Tr= 0.000129 0.000024 -0.000050 Rot= 1.000000 -0.000002 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005130 0.000002133 -0.000003811 2 9 0.000007152 -0.000007142 -0.000002711 3 9 0.000001351 0.000001741 0.000001288 4 8 0.000004745 -0.000001041 -0.000002635 5 7 -0.000002331 0.000000461 0.000003518 6 7 0.000001962 0.000003568 -0.000003146 7 7 0.000002134 -0.000001615 0.000004948 8 7 0.000010690 0.000004891 -0.000003922 9 7 -0.000006749 0.000002514 -0.000001777 10 6 -0.000006071 0.000005386 0.000002777 11 6 0.000006069 -0.000001053 -0.000001575 12 6 0.000001203 -0.000004297 -0.000003879 13 6 0.000002355 0.000000485 0.000001556 14 6 0.000002966 -0.000007618 0.000001860 15 6 0.000001767 0.000000008 0.000000450 16 6 -0.000019890 0.000000303 -0.000015726 17 6 -0.000008633 0.000001905 -0.000004038 18 6 -0.000001189 -0.000007990 0.000005922 19 6 0.000013110 -0.000005747 0.000008652 20 6 -0.000003555 0.000000106 0.000002480 21 6 -0.000004244 -0.000000467 0.000004873 22 6 0.000003675 -0.000002023 -0.000000137 23 6 -0.000007568 0.000001729 -0.000000287 24 6 0.000002397 -0.000001833 0.000004262 25 6 0.000008026 -0.000000047 -0.000002660 26 6 -0.000004242 0.000003376 -0.000001663 27 6 0.000003178 -0.000000062 -0.000003796 28 6 0.000008601 -0.000003232 0.000000902 29 6 -0.000004794 0.000004123 0.000001840 30 6 0.000002024 -0.000003204 0.000004378 31 6 -0.000005711 0.000007162 0.000003203 32 1 -0.000001046 0.000002021 0.000001818 33 1 -0.000005847 0.000003249 -0.000000944 34 1 0.000002103 -0.000000743 0.000009099 35 1 -0.000003550 0.000003286 -0.000000126 36 1 -0.000002204 -0.000003013 0.000003775 37 1 -0.000007124 -0.000000012 -0.000001118 38 1 -0.000002377 -0.000000808 0.000001941 39 1 0.000002214 -0.000001217 -0.000000661 40 1 0.000000083 -0.000000367 -0.000007405 41 1 0.000004739 -0.000001417 0.000002843 42 1 0.000002794 0.000003395 -0.000004548 43 1 -0.000000733 0.000002414 -0.000002394 44 1 -0.000005826 0.000003720 -0.000001578 45 1 -0.000001623 -0.000001620 0.000004595 46 1 0.000003905 -0.000001699 -0.000000281 47 1 -0.000001796 -0.000001275 -0.000000712 48 1 0.000002730 0.000001566 -0.000005450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019890 RMS 0.000004501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013605 RMS 0.000003408 Search for a local minimum. Step number 80 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= 5.78D-09 DEPred=-3.18D-10 R=-1.82D+01 Trust test=-1.82D+01 RLast= 8.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00000 0.00070 0.00200 0.00271 0.00356 Eigenvalues --- 0.00562 0.00724 0.00861 0.01380 0.01457 Eigenvalues --- 0.01544 0.01728 0.01768 0.01875 0.01979 Eigenvalues --- 0.02094 0.02140 0.02153 0.02166 0.02188 Eigenvalues --- 0.02202 0.02217 0.02235 0.02255 0.02261 Eigenvalues --- 0.02294 0.02338 0.02410 0.02463 0.02509 Eigenvalues --- 0.02566 0.03035 0.03489 0.04326 0.04612 Eigenvalues --- 0.04737 0.04777 0.05049 0.05350 0.05527 Eigenvalues --- 0.05554 0.05660 0.05761 0.06535 0.06805 Eigenvalues --- 0.07174 0.07840 0.08453 0.08833 0.10754 Eigenvalues --- 0.12811 0.14033 0.14143 0.14835 0.15219 Eigenvalues --- 0.15631 0.15819 0.15915 0.15952 0.16005 Eigenvalues --- 0.16020 0.16076 0.16110 0.16345 0.16883 Eigenvalues --- 0.17921 0.18387 0.19323 0.20240 0.21061 Eigenvalues --- 0.22059 0.22335 0.22364 0.22665 0.23113 Eigenvalues --- 0.23488 0.23679 0.24079 0.24532 0.25061 Eigenvalues --- 0.25115 0.25451 0.25898 0.26126 0.26762 Eigenvalues --- 0.28337 0.28602 0.29644 0.30653 0.31790 Eigenvalues --- 0.32332 0.33077 0.34840 0.36345 0.36655 Eigenvalues --- 0.37887 0.38558 0.38747 0.39752 0.41518 Eigenvalues --- 0.42317 0.43058 0.43563 0.45402 0.45982 Eigenvalues --- 0.46208 0.46468 0.46649 0.46845 0.47211 Eigenvalues --- 0.48023 0.48397 0.49262 0.49406 0.49649 Eigenvalues --- 0.50089 0.50738 0.51203 0.52008 0.52355 Eigenvalues --- 0.53562 0.54791 0.56298 0.56906 0.59173 Eigenvalues --- 0.60610 0.61577 0.62158 0.62825 0.63246 Eigenvalues --- 0.64419 0.65076 0.66591 0.67736 0.69036 Eigenvalues --- 0.76024 0.78530 1.38691 Eigenvalue 1 is 1.92D-07 Eigenvector: D75 D73 D6 D7 D76 1 0.28696 0.28594 -0.28237 -0.26561 0.25526 D74 D5 D63 D67 D65 1 0.25424 -0.25115 0.23650 0.22380 0.21813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.87782446D-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=T Rises=F RFO-DIIS coefs: 0.05351 0.23064 0.71585 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011697 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 3.27790 -0.00000 -0.00002 -0.00000 -0.00002 3.27788 R2 3.23834 0.00000 0.00000 0.00000 0.00001 3.23835 R3 2.56662 -0.00001 -0.00002 -0.00000 -0.00002 2.56660 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.64682 0.00001 0.00001 0.00000 0.00001 2.64683 R6 1.83136 0.00001 0.00001 0.00000 0.00001 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 0.00000 2.54717 R8 2.54391 0.00000 0.00001 0.00000 0.00001 2.54392 R9 2.71736 0.00001 0.00002 0.00000 0.00002 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56334 -0.00001 -0.00001 -0.00000 -0.00001 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 -0.00000 2.48332 R13 2.45685 0.00001 0.00002 0.00000 0.00002 2.45687 R14 2.60010 0.00001 0.00003 0.00000 0.00003 2.60013 R15 2.18951 -0.00001 -0.00000 -0.00000 -0.00001 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 0.00000 2.03510 R17 2.03632 0.00001 0.00001 0.00000 0.00001 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05482 0.00001 0.00001 0.00000 0.00002 2.05484 R20 2.05562 0.00000 0.00001 0.00000 0.00002 2.05564 R21 2.95112 0.00001 0.00002 0.00000 0.00002 2.95115 R22 2.86660 0.00000 0.00001 0.00000 0.00001 2.86661 R23 2.88938 0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83259 -0.00000 -0.00001 -0.00000 -0.00001 2.83258 R25 2.06073 0.00001 0.00001 0.00000 0.00001 2.06074 R26 2.05590 0.00000 0.00001 0.00000 0.00001 2.05591 R27 2.05752 0.00000 0.00001 0.00000 0.00001 2.05753 R28 2.05703 0.00000 0.00001 0.00000 0.00001 2.05704 R29 2.58320 0.00001 0.00002 0.00000 0.00002 2.58322 R30 2.03333 0.00001 0.00001 0.00000 0.00001 2.03334 R31 2.77037 0.00001 0.00003 0.00000 0.00003 2.77040 R32 2.69876 0.00001 0.00003 -0.00000 0.00003 2.69879 R33 2.64109 0.00001 0.00001 0.00000 0.00002 2.64111 R34 2.64011 0.00001 0.00003 0.00000 0.00003 2.64014 R35 2.61004 0.00001 0.00001 0.00000 0.00001 2.61006 R36 2.04336 0.00000 0.00001 0.00000 0.00001 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00001 -0.00000 0.00001 2.04157 R39 2.63945 0.00000 0.00001 -0.00000 0.00001 2.63946 R40 2.61237 0.00001 0.00001 0.00000 0.00001 2.61238 R41 2.04164 0.00000 0.00001 0.00000 0.00001 2.04165 R42 2.04074 0.00001 0.00002 0.00000 0.00002 2.04076 R43 2.62797 0.00001 0.00001 0.00000 0.00001 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61304 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03737 0.00000 0.00001 0.00000 0.00001 2.03738 R47 2.61274 0.00001 0.00002 0.00000 0.00002 2.61276 R48 2.62203 0.00000 -0.00000 0.00000 -0.00000 2.62203 R49 2.04020 0.00001 0.00001 0.00000 0.00001 2.04021 R50 2.60774 -0.00000 -0.00000 0.00000 -0.00000 2.60774 R51 2.04087 0.00000 0.00001 0.00000 0.00001 2.04088 A1 1.56066 0.00001 0.00001 0.00000 0.00001 1.56068 A2 1.86474 0.00000 -0.00000 0.00000 0.00000 1.86474 A3 1.91597 -0.00000 -0.00001 -0.00000 -0.00001 1.91596 A4 2.11965 0.00000 0.00002 0.00000 0.00002 2.11967 A5 2.24492 0.00000 -0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00001 -0.00000 0.00001 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 0.00000 1.92816 A13 2.13673 0.00000 0.00000 0.00000 0.00001 2.13674 A14 2.21825 -0.00000 -0.00001 -0.00000 -0.00001 2.21824 A15 1.97402 0.00000 0.00002 0.00000 0.00003 1.97405 A16 1.88675 -0.00000 -0.00003 -0.00000 -0.00003 1.88671 A17 1.87849 -0.00000 0.00002 0.00000 0.00002 1.87851 A18 1.92570 -0.00000 -0.00001 0.00000 -0.00001 1.92570 A19 1.89642 -0.00000 0.00001 -0.00000 0.00001 1.89643 A20 1.90080 0.00000 -0.00001 -0.00000 -0.00001 1.90079 A21 1.92037 -0.00000 0.00001 0.00000 0.00001 1.92038 A22 1.92717 0.00000 0.00001 0.00000 0.00001 1.92719 A23 1.86249 0.00000 0.00002 0.00000 0.00002 1.86251 A24 1.90328 0.00000 -0.00001 -0.00000 -0.00001 1.90328 A25 1.93793 -0.00000 -0.00002 -0.00000 -0.00002 1.93791 A26 1.91251 -0.00000 -0.00002 -0.00000 -0.00002 1.91249 A27 1.93821 -0.00000 0.00001 -0.00000 0.00001 1.93822 A28 1.91926 0.00000 0.00001 -0.00000 0.00001 1.91927 A29 1.87951 -0.00000 -0.00002 -0.00000 -0.00002 1.87950 A30 1.91683 -0.00000 0.00002 0.00000 0.00002 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89516 -0.00000 -0.00002 -0.00000 -0.00003 1.89514 A33 1.91372 0.00000 0.00001 0.00000 0.00001 1.91373 A34 1.93114 -0.00000 -0.00001 -0.00000 -0.00001 1.93112 A35 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00001 0.00000 0.00001 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 -0.00001 0.00000 -0.00001 1.98504 A40 2.14215 0.00000 0.00002 0.00000 0.00002 2.14216 A41 2.15598 -0.00000 -0.00001 -0.00000 -0.00001 2.15597 A42 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A43 2.11097 0.00000 0.00001 0.00000 0.00001 2.11098 A44 2.24271 -0.00000 -0.00001 -0.00000 -0.00001 2.24270 A45 1.99029 -0.00001 -0.00001 -0.00000 -0.00001 1.99028 A46 2.08533 0.00000 -0.00000 -0.00000 -0.00001 2.08533 A47 2.20750 0.00000 0.00002 0.00000 0.00002 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 0.00000 2.11673 A49 2.09139 0.00000 -0.00000 0.00000 -0.00000 2.09139 A50 2.07507 -0.00000 -0.00000 -0.00000 -0.00000 2.07506 A51 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09497 -0.00000 -0.00001 -0.00000 -0.00001 2.09496 A53 2.07945 0.00000 0.00001 0.00000 0.00001 2.07946 A54 2.09216 0.00000 0.00001 0.00000 0.00001 2.09217 A55 2.10306 -0.00000 -0.00000 -0.00000 -0.00001 2.10305 A56 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 -0.00000 0.00000 2.09470 A58 2.09839 -0.00000 -0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08815 -0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 -0.00000 -0.00001 2.10172 A63 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A64 2.07834 -0.00000 -0.00001 -0.00000 -0.00001 2.07833 A65 2.09772 0.00000 0.00001 0.00000 0.00001 2.09773 A66 2.10059 0.00001 0.00001 0.00000 0.00001 2.10060 A67 2.13660 -0.00001 -0.00002 -0.00000 -0.00003 2.13658 A68 2.04599 0.00000 0.00001 0.00000 0.00001 2.04600 A69 2.09020 -0.00000 -0.00001 -0.00000 -0.00001 2.09019 A70 2.08740 0.00000 -0.00000 0.00000 -0.00000 2.08740 A71 2.10554 0.00000 0.00001 0.00000 0.00001 2.10555 A72 2.07184 0.00000 0.00001 0.00000 0.00001 2.07184 A73 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13702 A75 2.06502 0.00000 0.00001 0.00000 0.00001 2.06503 A76 2.09480 -0.00000 -0.00000 0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 -0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12433 -0.00000 -0.00001 -0.00000 -0.00001 2.12432 A80 2.08145 0.00000 0.00001 0.00000 0.00001 2.08146 A81 2.07659 -0.00001 -0.00001 -0.00000 -0.00001 2.07658 A82 2.05561 0.00000 0.00001 0.00000 0.00001 2.05562 A83 2.15071 0.00000 -0.00000 -0.00000 -0.00000 2.15071 A84 3.14438 0.00000 0.00004 0.00000 0.00004 3.14442 A85 3.14247 0.00000 0.00003 0.00000 0.00003 3.14250 D1 -0.00058 -0.00000 -0.00006 0.00000 -0.00006 -0.00065 D2 3.13542 -0.00000 0.00004 -0.00000 0.00004 3.13545 D3 0.00626 0.00000 0.00002 -0.00000 0.00002 0.00628 D4 -3.10944 0.00000 -0.00000 0.00000 -0.00000 -3.10944 D5 1.14854 -0.00000 -0.00012 -0.00001 -0.00013 1.14841 D6 -0.95327 -0.00000 -0.00013 -0.00001 -0.00014 -0.95341 D7 -3.03057 -0.00000 -0.00013 -0.00001 -0.00013 -3.03070 D8 0.00642 0.00000 0.00002 0.00000 0.00002 0.00644 D9 3.07634 0.00000 0.00007 0.00000 0.00008 3.07642 D10 -0.00872 -0.00000 -0.00002 0.00000 -0.00002 -0.00874 D11 -3.14113 0.00000 0.00003 0.00000 0.00003 -3.14110 D12 -3.07203 -0.00000 -0.00008 -0.00000 -0.00008 -3.07211 D13 0.07874 0.00000 -0.00003 0.00000 -0.00003 0.07871 D14 -1.41119 -0.00000 0.00007 0.00000 0.00007 -1.41112 D15 2.73440 -0.00000 0.00009 0.00000 0.00009 2.73449 D16 0.68379 0.00000 0.00010 0.00001 0.00011 0.68390 D17 1.64404 -0.00000 0.00013 0.00001 0.00014 1.64418 D18 -0.49355 -0.00000 0.00015 0.00001 0.00015 -0.49340 D19 -2.54416 0.00000 0.00017 0.00001 0.00017 -2.54399 D20 -0.00233 -0.00000 -0.00002 -0.00000 -0.00002 -0.00235 D21 3.13087 -0.00000 0.00001 0.00000 0.00001 3.13088 D22 -0.00266 0.00000 0.00000 0.00000 0.00001 -0.00265 D23 -3.13570 -0.00000 -0.00002 -0.00000 -0.00002 -3.13572 D24 0.00667 0.00000 0.00001 -0.00000 0.00001 0.00668 D25 3.13854 -0.00000 -0.00004 -0.00000 -0.00004 3.13850 D26 -0.00529 0.00000 0.00008 -0.00000 0.00008 -0.00521 D27 -3.14125 0.00000 -0.00001 0.00000 -0.00001 -3.14126 D28 0.01040 -0.00000 -0.00007 0.00000 -0.00007 0.01033 D29 3.14082 -0.00000 -0.00002 0.00000 -0.00001 3.14081 D30 1.20647 0.00000 0.00009 0.00001 0.00010 1.20656 D31 -2.96055 0.00000 0.00010 0.00001 0.00012 -2.96043 D32 -0.85151 -0.00000 0.00007 0.00001 0.00007 -0.85144 D33 -2.96099 -0.00000 0.00005 0.00001 0.00007 -2.96092 D34 -0.84482 0.00000 0.00007 0.00001 0.00009 -0.84473 D35 1.26422 -0.00000 0.00003 0.00001 0.00004 1.26427 D36 -0.87823 -0.00000 0.00004 0.00001 0.00005 -0.87818 D37 1.23794 0.00000 0.00006 0.00001 0.00007 1.23801 D38 -2.93621 -0.00000 0.00002 0.00001 0.00003 -2.93618 D39 -0.96031 -0.00000 -0.00004 -0.00000 -0.00005 -0.96035 D40 1.16496 -0.00000 -0.00001 -0.00000 -0.00001 1.16495 D41 -3.05613 -0.00000 -0.00004 -0.00001 -0.00004 -3.05618 D42 -3.07232 -0.00000 -0.00006 -0.00000 -0.00007 -3.07239 D43 -0.94706 -0.00000 -0.00003 -0.00000 -0.00003 -0.94709 D44 1.11504 -0.00000 -0.00006 -0.00001 -0.00007 1.11497 D45 1.08634 0.00000 -0.00002 -0.00000 -0.00002 1.08631 D46 -3.07158 0.00000 0.00001 -0.00000 0.00001 -3.07157 D47 -1.00949 0.00000 -0.00002 -0.00000 -0.00002 -1.00951 D48 0.06409 0.00000 0.00001 -0.00000 0.00001 0.06410 D49 -3.07969 0.00000 0.00003 0.00000 0.00003 -3.07967 D50 2.15688 0.00000 0.00003 0.00000 0.00003 2.15691 D51 -0.98691 0.00000 0.00004 0.00000 0.00005 -0.98686 D52 -2.02272 -0.00000 -0.00000 -0.00000 -0.00001 -2.02272 D53 1.11668 -0.00000 0.00001 -0.00000 0.00001 1.11669 D54 1.01107 0.00000 0.00011 -0.00001 0.00010 1.01117 D55 3.10826 0.00000 0.00012 -0.00001 0.00011 3.10837 D56 -1.07545 0.00000 0.00011 -0.00001 0.00010 -1.07534 D57 -1.11562 -0.00000 0.00008 -0.00001 0.00007 -1.11555 D58 0.98157 -0.00000 0.00008 -0.00001 0.00008 0.98165 D59 3.08106 -0.00000 0.00008 -0.00001 0.00007 3.08112 D60 3.08626 0.00000 0.00010 -0.00001 0.00009 3.08635 D61 -1.09973 0.00000 0.00011 -0.00001 0.00010 -1.09964 D62 0.99975 -0.00000 0.00010 -0.00001 0.00009 0.99984 D63 2.30286 -0.00000 -0.00009 0.00000 -0.00009 2.30277 D64 -0.84487 -0.00000 0.00001 -0.00000 0.00001 -0.84486 D65 -1.84238 -0.00000 -0.00006 0.00000 -0.00006 -1.84244 D66 1.29308 0.00000 0.00005 -0.00000 0.00004 1.29312 D67 0.25045 -0.00000 -0.00007 0.00000 -0.00006 0.25039 D68 -2.89728 0.00000 0.00004 0.00000 0.00004 -2.89723 D69 -0.01064 0.00000 0.00002 -0.00000 0.00002 -0.01062 D70 -3.14014 -0.00000 -0.00003 -0.00000 -0.00004 -3.14018 D71 3.10258 0.00000 0.00005 -0.00000 0.00005 3.10262 D72 -0.02693 -0.00000 -0.00001 -0.00000 -0.00001 -0.02694 D73 2.88002 -0.00000 0.00009 -0.00001 0.00008 2.88010 D74 -0.26219 -0.00000 0.00011 -0.00001 0.00010 -0.26210 D75 -0.27425 0.00000 0.00015 -0.00001 0.00014 -0.27411 D76 2.86672 0.00000 0.00016 -0.00001 0.00016 2.86688 D77 3.13000 0.00000 0.00005 0.00001 0.00006 3.13005 D78 -0.03223 0.00000 0.00006 0.00001 0.00007 -0.03216 D79 -0.01098 0.00000 0.00004 0.00000 0.00004 -0.01094 D80 3.10998 0.00000 0.00005 0.00000 0.00005 3.11003 D81 -3.13318 -0.00000 -0.00002 -0.00000 -0.00003 -3.13320 D82 0.00080 -0.00000 -0.00006 -0.00001 -0.00007 0.00073 D83 0.00780 0.00000 -0.00001 -0.00000 -0.00001 0.00780 D84 -3.14140 -0.00000 -0.00005 -0.00000 -0.00005 -3.14145 D85 0.00619 -0.00000 -0.00003 -0.00000 -0.00003 0.00616 D86 3.13795 -0.00000 -0.00002 -0.00000 -0.00002 3.13793 D87 -3.11495 -0.00000 -0.00005 -0.00000 -0.00005 -3.11500 D88 0.01681 -0.00000 -0.00003 -0.00000 -0.00003 0.01678 D89 3.14086 0.00000 0.00001 -0.00000 0.00000 3.14086 D90 0.00188 0.00000 0.00000 -0.00000 0.00000 0.00188 D91 0.00902 -0.00000 -0.00001 -0.00000 -0.00001 0.00900 D92 -3.12997 -0.00000 -0.00002 -0.00000 -0.00002 -3.12998 D93 3.13921 0.00000 0.00002 0.00000 0.00002 3.13923 D94 -0.00000 0.00000 0.00003 0.00000 0.00003 0.00003 D95 -0.00500 0.00000 0.00003 0.00000 0.00003 -0.00497 D96 3.13898 0.00000 0.00003 0.00000 0.00003 3.13901 D97 0.00010 -0.00000 -0.00002 -0.00000 -0.00002 0.00007 D98 -3.13380 0.00000 0.00002 0.00000 0.00002 -3.13378 D99 3.13928 -0.00000 -0.00003 -0.00000 -0.00003 3.13925 D100 0.00539 0.00000 0.00001 -0.00000 0.00001 0.00540 D101 3.13455 0.00000 0.00002 0.00000 0.00002 3.13457 D102 -0.01707 0.00000 0.00000 0.00000 0.00001 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12661 -0.00000 -0.00001 0.00000 -0.00001 3.12660 D105 0.03264 -0.00000 -0.00005 -0.00000 -0.00005 0.03258 D106 -3.13460 -0.00000 -0.00002 -0.00000 -0.00003 -3.13462 D107 -3.11109 -0.00000 -0.00004 -0.00000 -0.00004 -3.11112 D108 0.00487 -0.00000 -0.00001 0.00000 -0.00001 0.00486 D109 -3.13947 0.00000 0.00001 0.00000 0.00001 -3.13947 D110 -0.00047 0.00000 0.00001 -0.00000 0.00001 -0.00047 D111 0.01225 0.00000 0.00002 0.00000 0.00002 0.01227 D112 -3.13194 0.00000 0.00002 -0.00000 0.00002 -3.13192 D113 -3.13796 -0.00000 -0.00001 -0.00000 -0.00001 -3.13798 D114 -0.00491 -0.00000 -0.00002 -0.00000 -0.00002 -0.00493 D115 0.00622 -0.00000 -0.00001 -0.00000 -0.00001 0.00621 D116 3.13927 -0.00000 -0.00002 0.00000 -0.00002 3.13925 D117 -0.00628 0.00000 0.00001 0.00000 0.00001 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13918 0.00000 0.00002 -0.00000 0.00002 -3.13917 D120 -0.00297 0.00000 0.00001 -0.00000 0.00001 -0.00296 D121 3.11706 0.00000 0.00003 0.00000 0.00003 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D123 -0.01929 0.00000 0.00003 0.00000 0.00004 -0.01925 D124 -3.13553 0.00000 0.00001 -0.00000 0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000535 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-6.040004D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064251 6.675674 2 9 0 -1.752078 11.004204 3.035860 3 9 0 2.296317 9.258792 -0.100033 4 8 0 1.182299 8.323098 4.443764 5 7 0 1.088869 11.261547 5.002160 6 7 0 2.345385 11.047025 5.440328 7 7 0 2.230161 12.965982 4.247767 8 7 0 -0.469177 7.321261 6.504806 9 7 0 3.560774 4.031880 12.060189 10 6 0 2.985815 12.095768 4.963088 11 6 0 1.043352 12.403350 4.290523 12 6 0 0.041210 10.303136 5.229387 13 6 0 0.060703 9.131439 4.219258 14 6 0 -1.251240 8.299380 4.378399 15 6 0 -1.236365 7.070974 3.468115 16 6 0 -1.416649 7.872520 5.805719 17 6 0 -2.172766 7.350921 8.051038 18 6 0 -0.872587 7.022491 7.785893 19 6 0 2.813049 4.542585 11.337333 20 6 0 0.073904 6.393679 8.712177 21 6 0 -0.174352 6.353335 10.086973 22 6 0 0.717549 5.746454 10.949454 23 6 0 1.888253 5.170116 10.448216 24 6 0 2.150188 5.213573 9.076945 25 6 0 1.249495 5.820084 8.221396 26 6 0 0.169084 9.642182 2.794995 27 6 0 1.207095 9.216998 1.972980 28 6 0 1.289292 9.684023 0.674069 29 6 0 0.369484 10.570383 0.144976 30 6 0 -0.666686 11.007054 0.957917 31 6 0 -0.744660 10.537909 2.253333 32 1 0 4.037234 12.242230 5.144303 33 1 0 0.133737 12.770107 3.844126 34 1 0 1.064418 7.914930 5.314795 35 1 0 -2.087818 8.945203 4.109634 36 1 0 -2.732577 7.191849 8.956066 37 1 0 -1.064044 6.817199 10.490090 38 1 0 0.522172 5.721179 12.011693 39 1 0 3.056738 4.769660 8.691769 40 1 0 1.444432 5.849663 7.159623 41 1 0 1.945715 8.532837 2.358649 42 1 0 0.472469 10.911548 -0.874145 43 1 0 -1.409196 11.707148 0.604472 44 1 0 -0.910994 10.826152 5.183075 45 1 0 0.174147 9.901043 6.231361 46 1 0 -0.369854 6.454994 3.699066 47 1 0 -2.138621 6.477994 3.608775 48 1 0 -1.178038 7.372883 2.423910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664164 4.216763 4.771022 0.000000 5 N 5.382781 3.464613 5.612605 2.992493 0.000000 6 N 6.163567 4.751053 5.822009 3.125010 1.347904 7 N 7.502771 4.601687 5.714105 4.763696 2.185579 8 N 2.552343 5.219530 7.417943 2.824703 4.495699 9 N 9.330554 12.580867 13.296257 9.059891 10.401643 10 C 7.340829 5.230043 5.844573 4.213716 2.072644 11 C 6.332945 3.368415 5.543929 4.085492 1.346184 12 C 3.972971 2.918723 5.880381 2.416575 1.437975 13 C 3.996031 2.862491 4.865229 1.400641 2.491470 14 C 2.840365 3.060935 5.793271 2.434532 3.826175 15 C 3.749582 3.990376 5.477050 2.893033 5.031988 16 C 1.734580 4.194291 7.112367 2.968580 4.290551 17 C 1.713660 6.218960 9.489606 5.021355 5.935227 18 C 2.539399 6.260220 8.788107 4.133274 5.437470 19 C 8.174917 11.467666 12.382365 8.029503 9.394236 20 C 3.976433 7.537356 9.529063 4.813579 6.204073 21 C 4.692614 8.592904 10.877544 6.129133 7.179248 22 C 6.063022 9.816719 11.701289 7.012780 8.119386 23 C 6.751544 10.110965 11.320306 6.818585 8.209998 24 C 6.280715 9.233298 10.030058 5.663242 7.369414 25 C 4.968436 7.923024 9.064586 4.532117 6.324460 26 C 5.196106 2.367273 3.612935 2.342014 2.887892 27 C 6.352438 3.616700 2.342122 2.627632 3.656513 28 C 7.498999 4.070732 1.339461 4.009260 4.610978 29 C 7.723532 3.611985 2.343712 4.918388 4.958574 30 C 6.809029 2.344339 3.599315 4.772158 4.416179 31 C 5.508461 1.358186 4.052408 3.662861 3.382533 32 H 8.245920 6.284455 6.279710 4.899082 3.110434 33 H 6.276676 2.707030 5.706354 4.608138 2.128162 34 H 4.198876 4.761282 5.713484 0.969119 3.361277 35 H 2.833447 2.346315 6.086072 3.345492 4.031549 36 H 2.447653 7.109450 10.562905 6.080037 6.840999 37 H 4.415204 8.577293 11.375592 6.623582 7.382726 38 H 6.760813 10.660589 12.741907 8.029900 8.952674 39 H 7.103610 9.694512 9.900824 5.846878 7.722067 40 H 4.904707 7.334329 8.065387 3.682728 5.836914 41 H 6.510431 4.498882 2.587479 2.230359 3.894637 42 H 8.747237 4.499481 2.580170 5.956853 5.918902 43 H 7.236547 2.554084 4.496844 5.736533 5.077258 44 H 3.719141 2.312933 6.376103 3.345704 2.054689 45 H 3.612805 3.890827 6.708400 2.588780 2.049054 46 H 4.228104 4.800593 5.422445 2.540387 5.189304 47 H 3.536865 4.578670 6.415354 3.889746 5.936378 48 H 4.640892 3.726995 4.690212 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789175 6.651581 0.000000 9 N 9.721728 11.942472 7.610704 0.000000 10 C 1.318245 1.356454 6.091780 10.757589 0.000000 11 C 2.203850 1.314115 5.746166 11.695581 2.078487 12 C 2.430450 3.584108 3.283104 9.918459 3.457621 13 C 3.221840 4.405801 2.963317 9.986801 4.230462 14 C 4.648974 5.823606 2.467781 10.018829 5.719008 15 C 5.703292 6.883006 3.142087 10.299144 6.731292 16 C 4.935980 6.455215 1.300120 8.868125 6.158534 17 C 6.394582 8.085762 2.300854 7.743566 7.658979 18 C 5.661616 7.580928 1.375931 6.846025 6.970913 19 C 8.792106 11.025213 6.468954 1.158634 9.884909 20 C 6.125215 8.232592 2.455165 5.380106 7.419482 21 C 7.069025 9.143583 3.722327 4.820156 8.319639 22 C 7.816417 9.966052 4.862430 3.501061 9.016396 23 C 7.734725 9.966845 5.073005 2.586768 8.902580 24 C 6.876936 9.133849 4.233122 3.505125 8.061433 25 C 6.021314 8.235003 2.855529 4.824523 7.281180 26 C 3.702386 4.172077 4.422302 11.350016 4.319106 27 C 4.082549 4.502910 5.190487 11.583481 4.515740 28 C 5.068563 4.942449 6.532408 12.913174 5.204842 29 C 5.672048 5.102343 7.190799 13.960969 5.690886 30 C 5.400572 4.801274 6.662736 13.776245 5.528784 31 C 4.468167 4.326993 5.338327 12.531544 4.866841 32 H 2.092486 2.143153 6.809894 10.745526 1.076927 33 H 3.226183 2.143895 6.093657 12.474169 3.137061 34 H 3.386245 5.292507 2.029898 8.173751 4.614636 35 H 5.083472 5.901752 3.315726 10.920562 6.032925 36 H 7.280694 8.951954 3.338923 7.695925 8.525978 37 H 7.417259 9.360871 4.060841 5.622469 8.649416 38 H 8.652837 10.755601 5.819694 3.476951 9.817727 39 H 7.105153 9.360132 4.870889 3.484914 8.220702 40 H 5.547997 7.729054 2.501257 5.639041 6.798121 41 H 3.997202 4.827261 4.948762 10.816049 4.534246 42 H 6.587772 5.791732 8.259890 14.972123 6.464717 43 H 6.157772 5.301244 7.411719 14.657551 6.201990 44 H 3.273983 3.914144 3.771795 10.651457 4.104319 45 H 2.579396 4.189951 2.672810 8.938207 3.785606 46 H 5.611708 7.032362 2.938105 9.551424 6.684055 47 H 6.658599 7.847838 3.447483 10.482985 7.723561 48 H 5.917146 6.798899 4.142326 11.246178 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417028 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857277 3.896299 2.547963 1.528993 0.000000 16 C 5.373625 2.892301 2.506852 1.498937 2.477775 17 C 7.071911 4.645318 4.779244 3.903468 4.685979 18 C 6.696422 4.258331 4.247302 3.658529 4.333346 19 C 10.704250 8.841609 8.905054 8.891497 9.204081 20 C 7.523762 5.235910 5.261352 4.916232 5.447542 21 C 8.466659 6.264466 6.496398 6.126548 6.741821 22 C 9.421346 7.344382 7.562083 7.319311 7.844906 23 C 9.536808 7.549545 7.604731 7.516075 7.880248 24 C 8.707916 6.719757 6.581242 6.570255 6.810114 25 C 7.670308 5.523569 5.328733 5.212408 5.507985 26 C 3.259601 2.525762 1.516947 2.515473 3.006574 27 C 3.943432 3.625351 2.523350 3.559702 3.579294 28 C 4.531442 4.763604 3.792511 4.700383 4.584066 29 C 4.582513 5.102002 4.331937 5.070116 5.086047 30 C 3.997516 4.386579 3.831889 4.401465 4.703015 31 C 3.290441 3.087006 2.547867 3.127865 3.706360 32 H 3.117407 4.442469 5.132789 6.640830 7.573793 33 H 1.077581 2.830805 3.658684 4.710733 5.873558 34 H 4.603856 2.599572 1.920296 2.527234 3.068565 35 H 4.668589 2.762352 2.159362 1.090497 2.156212 36 H 7.948879 5.591256 5.831105 4.937208 5.689540 37 H 8.607022 6.406898 6.778208 6.291634 7.028671 38 H 10.224456 8.199105 8.518502 8.249805 8.826501 39 H 9.038689 7.190331 6.928542 7.044342 7.142362 40 H 7.165431 5.052550 4.618496 4.582899 4.722870 41 H 4.418967 3.873272 2.715412 3.788723 3.673363 42 H 5.406032 6.148923 5.411201 6.114231 6.043621 43 H 4.481816 5.046263 4.675635 5.087274 5.452012 44 H 2.665270 1.087374 2.178346 2.673546 4.141052 45 H 3.283886 1.087797 2.157248 2.833817 4.199328 46 H 6.142468 4.161617 2.760314 2.154088 1.087939 47 H 6.760146 4.691456 3.500069 2.167306 1.088796 48 H 5.807273 4.235995 2.801834 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687405 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709603 3.022228 2.496051 3.710362 1.397613 22 C 5.960953 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428136 2.793349 24 C 5.522068 4.930383 3.751822 2.449279 2.415918 25 C 4.142017 3.752912 2.477635 3.712920 1.397100 26 C 3.835454 6.193555 5.732096 10.294075 6.750917 27 C 4.835446 7.200590 6.552167 10.588689 7.394054 28 C 6.077621 8.476371 7.895284 11.935720 8.770103 29 C 6.520180 8.906952 8.515509 12.945046 9.535678 30 C 5.821420 8.120834 7.908248 12.713386 9.053190 31 C 4.491694 6.768291 6.556199 11.450776 7.717601 32 H 7.019735 8.422477 7.637409 9.956746 7.914749 33 H 5.498900 7.237793 7.041684 11.446353 8.022490 34 H 2.529525 4.276037 3.264163 7.120491 3.851951 35 H 2.116087 4.252484 4.323019 9.779631 5.689176 36 H 3.481332 1.075997 2.203986 6.591131 2.927951 37 H 4.814703 2.731867 2.718728 4.574226 2.152967 38 H 6.848460 5.060191 4.636395 2.663074 3.397058 39 H 6.161835 5.866955 4.619032 2.666451 3.396344 40 H 3.756432 4.016530 2.671388 4.586374 2.141196 41 H 4.860432 7.124753 6.299123 9.863628 6.960388 42 H 7.577931 9.966656 9.588024 13.970047 10.605073 43 H 6.461997 8.660895 8.591087 13.577652 9.806499 44 H 3.060607 4.679158 4.609119 9.551262 5.750775 45 H 2.612797 3.914377 3.434863 7.857979 4.297220 46 H 2.746478 4.795085 4.156554 8.493015 5.033087 47 H 2.700464 4.527347 4.398594 9.380590 5.563011 48 H 3.426836 5.714415 5.382094 10.168013 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006710 9.053878 9.029214 7.937269 6.724696 27 C 8.714691 9.636463 9.416520 8.208724 7.112209 28 C 10.091506 11.018841 10.782766 9.556902 8.479017 29 C 10.813073 11.837575 11.731423 10.566285 9.411074 30 C 10.258613 11.376327 11.430806 10.364256 9.128774 31 C 8.899541 10.035866 10.144039 9.126356 7.864623 32 H 8.766215 9.322832 9.097494 8.272160 7.647479 33 H 8.957847 10.007908 10.220185 9.410083 8.289042 34 H 5.171732 6.047477 5.879177 4.757100 3.587612 35 H 6.790266 8.055136 8.380814 7.520634 6.149033 36 H 2.920029 4.238648 5.259846 5.269686 4.275322 37 H 1.081307 2.128752 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304933 9.114508 8.760839 7.496321 6.497349 42 H 11.888725 12.904873 12.773580 11.589040 10.452542 43 H 10.959287 12.127307 12.268058 11.252490 9.987176 44 H 6.678095 7.855356 8.218773 7.485593 6.241780 45 H 5.251041 6.310016 6.565188 5.828761 4.665922 46 H 6.391706 7.365636 7.231942 6.067398 4.845293 47 H 6.770593 7.910652 8.043893 7.063535 5.760941 48 H 7.795473 8.883885 8.868135 7.746134 6.474175 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219395 5.217184 5.837688 6.421895 6.417036 33 H 3.299369 4.156665 4.572579 4.310229 3.475519 34 H 3.183460 3.589355 4.971578 5.853323 5.616078 35 H 2.703268 3.936446 4.873789 4.939438 4.025439 36 H 7.237580 8.269567 9.538230 9.933408 9.099126 37 H 8.289488 9.135550 10.493385 11.097872 10.419937 38 H 10.022298 10.652025 12.034713 12.820182 12.310151 39 H 8.176305 8.266929 9.568612 10.673209 10.610440 40 H 5.921122 6.188420 7.535834 8.523261 8.337665 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875982 4.168979 5.145565 5.204563 4.236079 45 H 3.446105 4.434941 5.672225 6.126194 5.453390 46 H 3.356482 3.618675 4.725463 5.487678 5.321960 47 H 3.999978 4.622963 5.535495 5.919134 5.450323 48 H 2.664988 3.048436 3.806708 4.220471 3.951938 31 32 33 34 35 31 C 0.000000 32 H 5.841997 0.000000 33 H 2.878353 4.148060 0.000000 34 H 4.418748 5.252830 5.157691 0.000000 35 H 2.790454 7.032580 4.431217 3.528522 0.000000 36 H 7.750779 9.266404 8.091023 5.310262 5.194023 37 H 9.043774 9.166866 9.002257 5.702547 6.803436 38 H 10.955882 10.101525 10.795713 7.067886 8.924624 39 H 9.443346 8.329777 9.800547 5.026531 8.055903 40 H 7.130460 7.186727 7.784792 2.795197 5.600142 41 H 3.357011 5.088606 4.841938 3.145997 4.416490 42 H 3.376704 7.120391 5.082426 6.901674 5.937982 43 H 2.127786 7.110555 3.742444 6.533516 4.513870 44 H 2.948582 5.147012 2.581319 3.520627 2.464784 45 H 4.132131 4.646105 3.732567 2.361635 3.245279 46 H 4.347507 7.416417 6.336821 2.607514 3.053049 47 H 4.501473 8.586352 6.694004 3.903172 2.518047 48 H 3.199109 7.636108 5.733044 3.698600 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297302 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281165 4.940367 4.283844 0.000000 40 H 4.740894 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838688 10.154465 7.450120 5.522686 42 H 10.988246 12.176633 13.891984 11.657956 9.545094 43 H 9.585843 11.034318 13.026385 11.553254 9.242474 44 H 5.546332 6.652784 8.645504 8.045802 5.849805 45 H 4.817966 5.401850 7.141752 6.379187 4.346144 46 H 5.810462 6.836014 8.392494 6.285616 3.953924 47 H 5.427329 6.972967 8.846560 7.466391 5.083462 48 H 6.717026 8.086102 9.876458 7.999760 5.623569 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625739 6.213789 4.689133 0.000000 45 H 4.473068 7.183198 6.118077 1.769820 0.000000 46 H 3.387627 6.440858 6.184001 4.647810 4.310882 47 H 4.739937 6.824278 6.074697 4.784555 4.893272 48 H 3.332805 5.111115 4.706340 4.428247 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118489970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720464114 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000078 -0.000030 0.000054 Rot= 1.000000 0.000002 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000287 -0.000001690 -0.000001594 2 9 0.000000122 -0.000000612 -0.000000711 3 9 0.000002374 0.000001756 0.000001116 4 8 0.000000565 0.000000400 0.000000541 5 7 -0.000001141 0.000000662 0.000000559 6 7 -0.000001040 0.000000773 0.000001549 7 7 -0.000001813 0.000001108 0.000001452 8 7 0.000000017 -0.000000364 -0.000000724 9 7 -0.000001288 0.000000506 0.000000817 10 6 -0.000001196 0.000001083 0.000001983 11 6 -0.000001276 0.000000478 0.000000862 12 6 -0.000000769 -0.000000167 0.000000257 13 6 0.000000464 0.000000178 -0.000000075 14 6 0.000000704 -0.000000487 -0.000000728 15 6 0.000001662 -0.000000392 -0.000000967 16 6 0.000000177 -0.000001015 -0.000001035 17 6 -0.000000762 -0.000001559 -0.000001341 18 6 -0.000000624 -0.000000936 -0.000000698 19 6 -0.000000878 0.000000051 0.000000901 20 6 -0.000000612 -0.000000461 -0.000000572 21 6 -0.000001376 -0.000000924 -0.000000533 22 6 -0.000001631 -0.000000562 -0.000000134 23 6 -0.000000962 0.000000001 0.000000215 24 6 -0.000000302 0.000000263 0.000000173 25 6 -0.000000164 -0.000000029 0.000000033 26 6 0.000000903 0.000000303 0.000000052 27 6 0.000001352 0.000000963 0.000000537 28 6 0.000001812 0.000001099 0.000000635 29 6 0.000001730 0.000000773 0.000000298 30 6 0.000001083 0.000000272 -0.000000138 31 6 0.000000531 -0.000000055 -0.000000115 32 1 -0.000001461 0.000001725 0.000002388 33 1 -0.000000942 0.000000088 0.000000584 34 1 0.000000414 0.000000428 0.000000115 35 1 0.000000496 -0.000000895 -0.000001188 36 1 -0.000001103 -0.000001886 -0.000001734 37 1 -0.000001700 -0.000001413 -0.000000938 38 1 -0.000001954 -0.000000899 -0.000000314 39 1 0.000000148 0.000000745 0.000000780 40 1 0.000000389 0.000000257 0.000000145 41 1 0.000001512 0.000001244 0.000000803 42 1 0.000002060 0.000001008 0.000000460 43 1 0.000000965 -0.000000060 -0.000000404 44 1 -0.000000767 -0.000000464 -0.000000297 45 1 -0.000001015 -0.000000170 0.000000076 46 1 0.000001781 -0.000000032 -0.000000638 47 1 0.000001803 -0.000000864 -0.000001549 48 1 0.000002000 -0.000000230 -0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000066 Search for a local minimum. Step number 81 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 77 78 79 80 81 DE= -6.01D-09 DEPred=-6.04D-09 R= 9.96D-01 Trust test= 9.96D-01 RLast= 6.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00001 0.00173 0.00200 0.00328 0.00457 Eigenvalues --- 0.00563 0.00795 0.01044 0.01316 0.01452 Eigenvalues --- 0.01606 0.01746 0.01909 0.01981 0.01995 Eigenvalues --- 0.02085 0.02145 0.02158 0.02161 0.02168 Eigenvalues --- 0.02198 0.02214 0.02251 0.02254 0.02267 Eigenvalues --- 0.02294 0.02335 0.02415 0.02493 0.02550 Eigenvalues --- 0.02681 0.02856 0.03312 0.03739 0.04609 Eigenvalues --- 0.04684 0.04863 0.04912 0.05198 0.05596 Eigenvalues --- 0.05647 0.05709 0.05909 0.06852 0.07199 Eigenvalues --- 0.07685 0.08340 0.08939 0.09125 0.11872 Eigenvalues --- 0.13196 0.13688 0.14762 0.14999 0.15455 Eigenvalues --- 0.15623 0.15826 0.15899 0.15947 0.15971 Eigenvalues --- 0.16006 0.16068 0.16096 0.16544 0.17085 Eigenvalues --- 0.17739 0.19129 0.19426 0.20421 0.21671 Eigenvalues --- 0.22016 0.22293 0.22389 0.22846 0.23268 Eigenvalues --- 0.23670 0.23791 0.24330 0.24758 0.25003 Eigenvalues --- 0.25182 0.25469 0.25871 0.26479 0.26938 Eigenvalues --- 0.28260 0.29015 0.29426 0.30935 0.31491 Eigenvalues --- 0.32186 0.34001 0.35472 0.36507 0.36872 Eigenvalues --- 0.37963 0.38675 0.39724 0.40631 0.41262 Eigenvalues --- 0.43199 0.43676 0.44208 0.45520 0.45943 Eigenvalues --- 0.46025 0.46428 0.46772 0.47168 0.47523 Eigenvalues --- 0.47968 0.48462 0.49059 0.49683 0.49897 Eigenvalues --- 0.50227 0.51061 0.51221 0.52135 0.52461 Eigenvalues --- 0.54162 0.54618 0.55675 0.56543 0.59193 Eigenvalues --- 0.61048 0.61598 0.61642 0.62938 0.63214 Eigenvalues --- 0.64245 0.64993 0.66405 0.67747 0.68510 Eigenvalues --- 0.75641 0.78423 1.40120 Eigenvalue 1 is 1.06D-05 Eigenvector: D15 D14 D54 D16 D60 1 -0.23588 -0.21397 0.19611 -0.19435 0.19046 D6 D57 D56 D55 D62 1 0.18846 0.18311 0.18096 0.17967 0.17530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.91909695D-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: 0.98927 0.01073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 -0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 0.00000 -0.00000 2.95115 R22 2.86661 -0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R27 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 -0.00000 0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 -0.00000 0.00000 0.00000 2.62574 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 -0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 -0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 -0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 -0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 -0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 -0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 0.00000 1.92570 A19 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92039 A22 1.92719 0.00000 -0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 -0.00000 0.00000 -0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 -0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 -0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 0.00000 1.87950 A30 1.91685 -0.00000 -0.00000 0.00000 -0.00000 1.91685 A31 1.91403 0.00000 -0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 -0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 -0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 -0.00000 0.00000 -0.00000 1.90099 A37 1.89441 0.00000 -0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 0.00000 1.98504 A40 2.14216 0.00000 -0.00000 0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 0.00000 2.15597 A42 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 -0.00000 0.00000 -0.00000 2.11098 A44 2.24270 0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 -0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 -0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 -0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.410259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904994 8.064260 6.675677 2 9 0 -1.752085 11.004198 3.035855 3 9 0 2.296322 9.258799 -0.100028 4 8 0 1.182301 8.323105 4.443767 5 7 0 1.088864 11.261552 5.002157 6 7 0 2.345379 11.047033 5.440334 7 7 0 2.230160 12.965982 4.247760 8 7 0 -0.469176 7.321261 6.504807 9 7 0 3.560767 4.031858 12.060184 10 6 0 2.985811 12.095772 4.963091 11 6 0 1.043352 12.403350 4.290512 12 6 0 0.041205 10.303142 5.229384 13 6 0 0.060703 9.131442 4.219258 14 6 0 -1.251237 8.299379 4.378401 15 6 0 -1.236356 7.070970 3.468121 16 6 0 -1.416645 7.872522 5.805721 17 6 0 -2.172761 7.350931 8.051042 18 6 0 -0.872584 7.022495 7.785895 19 6 0 2.813045 4.542569 11.337330 20 6 0 0.073906 6.393681 8.712178 21 6 0 -0.174348 6.353340 10.086974 22 6 0 0.717552 5.746454 10.949454 23 6 0 1.888250 5.170108 10.448214 24 6 0 2.150182 5.213560 9.076942 25 6 0 1.249491 5.820077 8.221394 26 6 0 0.169082 9.642183 2.794995 27 6 0 1.207097 9.217003 1.972983 28 6 0 1.289293 9.684026 0.674072 29 6 0 0.369483 10.570382 0.144975 30 6 0 -0.666692 11.007049 0.957914 31 6 0 -0.744666 10.537904 2.253330 32 1 0 4.037229 12.242236 5.144310 33 1 0 0.133740 12.770104 3.844107 34 1 0 1.064425 7.914940 5.314799 35 1 0 -2.087817 8.945198 4.109632 36 1 0 -2.732572 7.191862 8.956072 37 1 0 -1.064036 6.817210 10.490094 38 1 0 0.522177 5.721183 12.011695 39 1 0 3.056728 4.769640 8.691764 40 1 0 1.444425 5.849653 7.159622 41 1 0 1.945721 8.532848 2.358654 42 1 0 0.472469 10.911547 -0.874146 43 1 0 -1.409204 11.707139 0.604466 44 1 0 -0.910999 10.826158 5.183065 45 1 0 0.174138 9.901053 6.231360 46 1 0 -0.369844 6.454993 3.699076 47 1 0 -2.138611 6.477987 3.608781 48 1 0 -1.178028 7.372875 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818790 0.000000 3 F 8.625010 5.410156 0.000000 4 O 4.664162 4.216764 4.771021 0.000000 5 N 5.382773 3.464617 5.612599 2.992491 0.000000 6 N 6.163556 4.751059 5.822010 3.125008 1.347904 7 N 7.502765 4.601695 5.714091 4.763689 2.185579 8 N 2.552343 5.219531 7.417943 2.824704 4.495702 9 N 9.330554 12.580876 13.296258 9.059895 10.401659 10 C 7.340819 5.230051 5.844569 4.213711 2.072645 11 C 6.332941 3.368421 5.543914 4.085485 1.346184 12 C 3.972964 2.918722 5.880378 2.416576 1.437975 13 C 3.996027 2.862492 4.865229 1.400641 2.491469 14 C 2.840364 3.060935 5.793271 2.434532 3.826175 15 C 3.749585 3.990377 5.477053 2.893031 5.031987 16 C 1.734580 4.194290 7.112367 2.968580 4.290549 17 C 1.713660 6.218958 9.489606 5.021355 5.935222 18 C 2.539399 6.260220 8.788106 4.133275 5.437470 19 C 8.174917 11.467674 12.382366 8.029507 9.394250 20 C 3.976432 7.537357 9.529062 4.813580 6.204077 21 C 4.692613 8.592905 10.877542 6.129133 7.179249 22 C 6.063022 9.816722 11.701288 7.012781 8.119392 23 C 6.751543 10.110970 11.320306 6.818588 8.210009 24 C 6.280713 9.233304 10.030059 5.663247 7.369428 25 C 4.968434 7.923029 9.064587 4.532122 6.324472 26 C 5.196102 2.367273 3.612934 2.342013 2.887892 27 C 6.352436 3.616700 2.342121 2.627631 3.656509 28 C 7.498997 4.070732 1.339461 4.009259 4.610974 29 C 7.723530 3.611985 2.343712 4.918387 4.958573 30 C 6.809025 2.344339 3.599315 4.772159 4.416181 31 C 5.508456 1.358186 4.052408 3.662861 3.382536 32 H 8.245910 6.284464 6.279708 4.899078 3.110435 33 H 6.276676 2.707034 5.706332 4.608131 2.128162 34 H 4.198878 4.761284 5.713482 0.969118 3.361273 35 H 2.833446 2.346315 6.086071 3.345492 4.031551 36 H 2.447653 7.109446 10.562905 6.080036 6.840994 37 H 4.415205 8.577293 11.375590 6.623581 7.382723 38 H 6.760813 10.660592 12.741905 8.029900 8.952678 39 H 7.103609 9.694519 9.900827 5.846886 7.722086 40 H 4.904705 7.334335 8.065390 3.682736 5.836928 41 H 6.510430 4.498882 2.587479 2.230358 3.894629 42 H 8.747235 4.499481 2.580169 5.956852 5.918900 43 H 7.236543 2.554084 4.496844 5.736533 5.077261 44 H 3.719138 2.312928 6.376096 3.345705 2.054689 45 H 3.612794 3.890825 6.708400 2.588784 2.049054 46 H 4.228106 4.800596 5.422450 2.540386 5.189303 47 H 3.536871 4.578671 6.415357 3.889745 5.936378 48 H 4.640895 3.726998 4.690214 3.248676 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789174 6.651583 0.000000 9 N 9.721741 11.942489 7.610704 0.000000 10 C 1.318245 1.356455 6.091779 10.757603 0.000000 11 C 2.203851 1.314115 5.746169 11.695599 2.078488 12 C 2.430451 3.584108 3.283109 9.918475 3.457621 13 C 3.221841 4.405798 2.963319 9.986807 4.230461 14 C 4.648973 5.823606 2.467780 10.018828 5.719007 15 C 5.703291 6.883004 3.142081 10.299132 6.731290 16 C 4.935975 6.455212 1.300119 8.868125 6.158529 17 C 6.394573 8.085758 2.300854 7.743565 7.658971 18 C 5.661612 7.580928 1.375931 6.846025 6.970909 19 C 8.792117 11.025227 6.468954 1.158634 9.884920 20 C 6.125214 8.232595 2.455164 5.380107 7.419481 21 C 7.069020 9.143584 3.722327 4.820157 8.319635 22 C 7.816416 9.966056 4.862430 3.501062 9.016396 23 C 7.734732 9.966855 5.073005 2.586768 8.902587 24 C 6.876948 9.133862 4.233121 3.505125 8.061445 25 C 6.021323 8.235013 2.855528 4.824524 7.281188 26 C 3.702390 4.172075 4.422302 11.350021 4.319109 27 C 4.082550 4.502900 5.190488 11.583485 4.515737 28 C 5.068566 4.942440 6.532408 12.913177 5.204841 29 C 5.672053 5.102339 7.190799 13.960973 5.690890 30 C 5.400579 4.801277 6.662737 13.776251 5.528791 31 C 4.468174 4.326997 5.338328 12.531551 4.866848 32 H 2.092486 2.143154 6.809892 10.745540 1.076928 33 H 3.226184 2.143895 6.093662 12.474188 3.137062 34 H 3.386238 5.292498 2.029903 8.173755 4.614627 35 H 5.083474 5.901756 3.315725 10.920562 6.032927 36 H 7.280683 8.951949 3.338923 7.695925 8.525969 37 H 7.417249 9.360869 4.060841 5.622470 8.649407 38 H 8.652833 10.755604 5.819694 3.476952 9.817724 39 H 7.105173 9.360150 4.870888 3.484914 8.220721 40 H 5.548011 7.729066 2.501256 5.639041 6.798134 41 H 3.997199 4.827246 4.948763 10.816051 4.534237 42 H 6.587776 5.791727 8.259890 14.972126 6.464720 43 H 6.157779 5.301249 7.411721 14.657558 6.201999 44 H 3.273983 3.914144 3.771805 10.651477 4.104319 45 H 2.579395 4.189951 2.672817 8.938226 3.785605 46 H 5.611706 7.032358 2.938097 9.551409 6.684052 47 H 6.658598 7.847836 3.447477 10.482971 7.723559 48 H 5.917146 6.798897 4.142321 11.246166 6.789015 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417025 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373624 2.892300 2.506850 1.498936 2.477774 17 C 7.071910 4.645315 4.779242 3.903467 4.685979 18 C 6.696425 4.258333 4.247302 3.658528 4.333342 19 C 10.704266 8.841623 8.905059 8.891496 9.204070 20 C 7.523767 5.235915 5.261353 4.916230 5.447535 21 C 8.466663 6.264470 6.496398 6.126546 6.741815 22 C 9.421354 7.344389 7.562085 7.319310 7.844899 23 C 9.536820 7.549557 7.604735 7.516073 7.880237 24 C 8.707930 6.719771 6.581246 6.570252 6.810101 25 C 7.670320 5.523581 5.328738 5.212406 5.507974 26 C 3.259596 2.525761 1.516947 2.515473 3.006574 27 C 3.943420 3.625349 2.523350 3.559702 3.579296 28 C 4.531429 4.763602 3.792510 4.700383 4.584069 29 C 4.582505 5.102000 4.331937 5.070117 5.086050 30 C 3.997514 4.386577 3.831889 4.401466 4.703018 31 C 3.290442 3.087006 2.547868 3.127864 3.706361 32 H 3.117408 4.442470 5.132789 6.640830 7.573791 33 H 1.077581 2.830805 3.658679 4.710734 5.873556 34 H 4.603849 2.599574 1.920298 2.527237 3.068566 35 H 4.668592 2.762353 2.159362 1.090497 2.156212 36 H 7.948877 5.591252 5.831103 4.937208 5.689541 37 H 8.607023 6.406898 6.778206 6.291634 7.028669 38 H 10.224462 8.199111 8.518503 8.249804 8.826495 39 H 9.038707 7.190348 6.928549 7.044340 7.142348 40 H 7.165444 5.052564 4.618502 4.582897 4.722857 41 H 4.418951 3.873269 2.715411 3.788723 3.673366 42 H 5.406022 6.148920 5.411200 6.114232 6.043624 43 H 4.481816 5.046262 4.675635 5.087275 5.452015 44 H 2.665271 1.087374 2.178346 2.673548 4.141054 45 H 3.283887 1.087797 2.157249 2.833816 4.199328 46 H 6.142464 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807270 4.235995 2.801833 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598851 5.687405 0.000000 20 C 3.585556 2.530008 1.466033 4.221483 0.000000 21 C 4.709602 3.022228 2.496051 3.710363 1.397613 22 C 5.960953 4.396481 3.763631 2.447627 2.416317 23 C 6.306990 5.195598 4.259283 1.428137 2.793349 24 C 5.522067 4.930381 3.751821 2.449279 2.415918 25 C 4.142015 3.752911 2.477634 3.712921 1.397100 26 C 3.835453 6.193553 5.732095 10.294080 6.750917 27 C 4.835445 7.200589 6.552167 10.588692 7.394054 28 C 6.077621 8.476371 7.895283 11.935723 8.770103 29 C 6.520179 8.906951 8.515509 12.945050 9.535678 30 C 5.821419 8.120832 7.908248 12.713392 9.053191 31 C 4.491692 6.768288 6.556199 11.450781 7.717601 32 H 7.019730 8.422467 7.637404 9.956756 7.914747 33 H 5.498902 7.237796 7.041689 11.446370 8.022498 34 H 2.529528 4.276040 3.264166 7.120494 3.851954 35 H 2.116086 4.252484 4.323018 9.779632 5.689175 36 H 3.481332 1.075997 2.203986 6.591131 2.927951 37 H 4.814703 2.731868 2.718728 4.574227 2.152968 38 H 6.848460 5.060192 4.636395 2.663075 3.397059 39 H 6.161834 5.866954 4.619032 2.666451 3.396344 40 H 3.756431 4.016529 2.671388 4.586375 2.141196 41 H 4.860432 7.124753 6.299123 9.863630 6.960387 42 H 7.577931 9.966655 9.588024 13.970050 10.605073 43 H 6.461996 8.660893 8.591087 13.577658 9.806500 44 H 3.060612 4.679161 4.609127 9.551280 5.750785 45 H 2.612795 3.914372 3.434865 7.857996 4.297228 46 H 2.746477 4.795084 4.156549 8.493001 5.033077 47 H 2.700465 4.527349 4.398591 9.380576 5.563003 48 H 3.426835 5.714415 5.382090 10.168002 6.486017 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006709 9.053879 9.029217 7.937273 6.724699 27 C 8.714690 9.636463 9.416522 8.208727 7.112212 28 C 10.091504 11.018841 10.782768 9.556905 8.479020 29 C 10.813073 11.837576 11.731426 10.566288 9.411076 30 C 10.258614 11.376329 11.430810 10.364260 9.128777 31 C 8.899541 10.035868 10.144043 9.126361 7.864626 32 H 8.766209 9.322829 9.097500 8.272171 7.647487 33 H 8.957856 10.007920 10.220200 9.410098 8.289054 34 H 5.171733 6.047479 5.879179 4.757104 3.587618 35 H 6.790266 8.055137 8.380814 7.520633 6.149032 36 H 2.920029 4.238648 5.259846 5.269685 4.275321 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148095 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139818 1.079924 41 H 8.304931 9.114507 8.760839 7.496323 6.497352 42 H 11.888725 12.904874 12.773582 11.589043 10.452544 43 H 10.959288 12.127309 12.268063 11.252495 9.987179 44 H 6.678105 7.855368 8.218789 7.485610 6.241795 45 H 5.251045 6.310024 6.565202 5.828780 4.665939 46 H 6.391698 7.365626 7.231928 6.067382 4.845279 47 H 6.770588 7.910645 8.043881 7.063520 5.760927 48 H 7.795467 8.883878 8.868124 7.746121 6.474164 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219399 5.217183 5.837690 6.421901 6.417045 33 H 3.299360 4.156648 4.572560 4.310212 3.475509 34 H 3.183460 3.589353 4.971577 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939438 4.025438 36 H 7.237578 8.269566 9.538229 9.933407 9.099123 37 H 8.289487 9.135548 10.493383 11.097871 10.419937 38 H 10.022298 10.652024 12.034712 12.820182 12.310153 39 H 8.176311 8.266934 9.568616 10.673214 10.610446 40 H 5.921127 6.188425 7.535838 8.523265 8.337669 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373384 2.160342 1.079989 44 H 2.875978 4.168973 5.145559 5.204556 4.236073 45 H 3.446105 4.434941 5.672224 6.126193 5.453389 46 H 3.356484 3.618680 4.725468 5.487683 5.321964 47 H 3.999978 4.622965 5.535497 5.919136 5.450324 48 H 2.664988 3.048437 3.806711 4.220474 3.951941 31 32 33 34 35 31 C 0.000000 32 H 5.842006 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418749 5.252820 5.157686 0.000000 35 H 2.790453 7.032582 4.431222 3.528525 0.000000 36 H 7.750775 9.266392 8.091027 5.310264 5.194023 37 H 9.043774 9.166854 9.002264 5.702547 6.803437 38 H 10.955883 10.101519 10.795724 7.067887 8.924625 39 H 9.443352 8.329796 9.800565 5.026538 8.055903 40 H 7.130464 7.186740 7.784804 2.795207 5.600140 41 H 3.357011 5.088600 4.841919 3.145994 4.416490 42 H 3.376704 7.120397 5.082409 6.901673 5.937982 43 H 2.127786 7.110566 3.742437 6.533517 4.513870 44 H 2.948577 5.147013 2.581320 3.520631 2.464787 45 H 4.132131 4.646105 3.732568 2.361639 3.245278 46 H 4.347509 7.416413 6.336818 2.607515 3.053049 47 H 4.501472 8.586351 6.694004 3.903175 2.518046 48 H 3.199111 7.636107 5.733041 3.698600 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297303 0.000000 38 H 4.700332 2.456139 0.000000 39 H 6.281164 4.940367 4.283844 0.000000 40 H 4.740893 4.280255 4.940613 2.472531 0.000000 41 H 8.198206 8.838685 10.154463 7.450124 5.522691 42 H 10.988245 12.176632 13.891984 11.657960 9.545097 43 H 9.585841 11.034318 13.026387 11.553261 9.242478 44 H 5.546334 6.652792 8.645516 8.045821 5.849820 45 H 4.817960 5.401849 7.141758 6.379210 4.346164 46 H 5.810462 6.836009 8.392485 6.285598 3.953908 47 H 5.427332 6.972966 8.846554 7.466373 5.083446 48 H 6.717027 8.086099 9.876452 7.999746 5.623557 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625734 6.213781 4.689126 0.000000 45 H 4.473068 7.183196 6.118076 1.769820 0.000000 46 H 3.387632 6.440863 6.184005 4.647812 4.310883 47 H 4.739940 6.824281 6.074699 4.784558 4.893272 48 H 3.332807 5.111119 4.706345 4.428248 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395157 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3119825954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2721800013 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000009 0.000004 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000329 -0.000001654 -0.000001442 2 9 -0.000000043 -0.000000705 -0.000000709 3 9 0.000002556 0.000001700 0.000000989 4 8 0.000000676 0.000000954 -0.000000099 5 7 -0.000000987 0.000000235 0.000000683 6 7 -0.000001424 0.000000862 0.000001488 7 7 -0.000001274 0.000000955 0.000001544 8 7 0.000000642 -0.000000491 -0.000000452 9 7 -0.000001221 0.000000506 0.000000903 10 6 -0.000001369 0.000001519 0.000001654 11 6 -0.000001200 0.000000504 0.000001157 12 6 -0.000000418 -0.000000026 0.000000006 13 6 0.000000390 -0.000000084 0.000000030 14 6 0.000000742 -0.000000298 -0.000000927 15 6 0.000001593 -0.000000518 -0.000001139 16 6 -0.000000554 -0.000000995 -0.000001071 17 6 -0.000000982 -0.000001416 -0.000001495 18 6 -0.000000790 -0.000000897 -0.000000765 19 6 -0.000001365 0.000000359 0.000000400 20 6 -0.000000747 -0.000000738 0.000000022 21 6 -0.000001214 -0.000000963 -0.000000357 22 6 -0.000001339 -0.000000705 -0.000000388 23 6 -0.000000917 -0.000000071 0.000000469 24 6 -0.000000128 0.000000159 0.000000714 25 6 0.000000138 -0.000000018 -0.000000102 26 6 0.000000723 0.000000626 -0.000000062 27 6 0.000001361 0.000000868 0.000000409 28 6 0.000001763 0.000001124 0.000000691 29 6 0.000001592 0.000000828 0.000000407 30 6 0.000001093 0.000000182 -0.000000069 31 6 0.000000874 0.000000091 -0.000000240 32 1 -0.000001625 0.000001685 0.000002390 33 1 -0.000001047 0.000000131 0.000000603 34 1 0.000000126 0.000000176 0.000000734 35 1 0.000000514 -0.000000886 -0.000001150 36 1 -0.000000999 -0.000001886 -0.000001839 37 1 -0.000001610 -0.000001397 -0.000001049 38 1 -0.000001962 -0.000000934 -0.000000512 39 1 0.000000004 0.000000821 0.000000783 40 1 0.000000335 0.000000273 0.000000035 41 1 0.000001559 0.000001154 0.000000778 42 1 0.000002026 0.000001019 0.000000407 43 1 0.000001048 -0.000000157 -0.000000343 44 1 -0.000000814 -0.000000581 -0.000000206 45 1 -0.000001043 -0.000000241 0.000000148 46 1 0.000001797 -0.000000030 -0.000000610 47 1 0.000001843 -0.000000834 -0.000001525 48 1 0.000002010 -0.000000207 -0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002556 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000103 Search for a local minimum. Step number 82 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= 9.09D-13 DEPred=-4.41D-12 R=-2.06D-01 Trust test=-2.06D-01 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00002 0.00243 0.00409 0.00524 0.00641 Eigenvalues --- 0.00773 0.00812 0.01139 0.01419 0.01468 Eigenvalues --- 0.01597 0.01809 0.01941 0.01975 0.02044 Eigenvalues --- 0.02121 0.02149 0.02155 0.02158 0.02190 Eigenvalues --- 0.02195 0.02227 0.02244 0.02262 0.02288 Eigenvalues --- 0.02295 0.02340 0.02411 0.02458 0.02527 Eigenvalues --- 0.02719 0.02739 0.03453 0.03817 0.04709 Eigenvalues --- 0.04861 0.04927 0.05222 0.05445 0.05586 Eigenvalues --- 0.05619 0.05709 0.05904 0.06432 0.07254 Eigenvalues --- 0.07960 0.08386 0.09131 0.09243 0.12202 Eigenvalues --- 0.13459 0.14161 0.14905 0.15131 0.15550 Eigenvalues --- 0.15601 0.15842 0.15914 0.15964 0.15991 Eigenvalues --- 0.16010 0.16064 0.16092 0.16630 0.17691 Eigenvalues --- 0.18004 0.19205 0.20020 0.20660 0.21621 Eigenvalues --- 0.21817 0.22064 0.22402 0.22738 0.22890 Eigenvalues --- 0.23436 0.23685 0.24316 0.24779 0.25101 Eigenvalues --- 0.25190 0.25306 0.25794 0.26342 0.27337 Eigenvalues --- 0.28433 0.28566 0.29083 0.30118 0.31765 Eigenvalues --- 0.33293 0.34516 0.35018 0.36352 0.37357 Eigenvalues --- 0.38479 0.38918 0.39460 0.40498 0.41666 Eigenvalues --- 0.42821 0.43781 0.44353 0.45357 0.45920 Eigenvalues --- 0.46285 0.46708 0.46956 0.47402 0.47512 Eigenvalues --- 0.48316 0.48406 0.48959 0.49646 0.49911 Eigenvalues --- 0.50280 0.51176 0.51958 0.52313 0.52600 Eigenvalues --- 0.54243 0.54818 0.56384 0.57888 0.59614 Eigenvalues --- 0.61233 0.61620 0.62512 0.63144 0.63268 Eigenvalues --- 0.64566 0.64995 0.66709 0.67801 0.68009 Eigenvalues --- 0.75913 0.78436 1.39940 Eigenvalue 1 is 2.12D-05 Eigenvector: D60 D61 D57 D62 D58 1 0.31189 0.30728 0.30306 0.30150 0.29845 D54 D59 D55 D56 A85 1 0.29429 0.29268 0.28968 0.28391 -0.14046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.14150114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00001 0.00001 3.27789 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00001 -0.00001 2.56659 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 -0.00000 0.00000 0.00001 0.00001 2.54718 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00001 -0.00001 2.48331 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00001 0.00001 2.60014 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00001 -0.00001 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86661 0.00000 0.00000 0.00001 0.00001 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62799 R44 2.62574 -0.00000 0.00000 0.00001 0.00001 2.62574 R45 2.61305 -0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00001 -0.00001 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.377265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905013 8.064236 6.675662 2 9 0 -1.752091 11.004213 3.035842 3 9 0 2.296321 9.258807 -0.100039 4 8 0 1.182287 8.323094 4.443750 5 7 0 1.088869 11.261516 5.002170 6 7 0 2.345374 11.046993 5.440386 7 7 0 2.230188 12.965946 4.247810 8 7 0 -0.469187 7.321249 6.504798 9 7 0 3.560811 4.031895 12.060158 10 6 0 2.985818 12.095733 4.963161 11 6 0 1.043379 12.403323 4.290538 12 6 0 0.041197 10.303113 5.229381 13 6 0 0.060687 9.131427 4.219245 14 6 0 -1.251252 8.299367 4.378389 15 6 0 -1.236375 7.070955 3.468112 16 6 0 -1.416658 7.872504 5.805708 17 6 0 -2.172775 7.350929 8.051035 18 6 0 -0.872594 7.022500 7.785894 19 6 0 2.813076 4.542619 11.337327 20 6 0 0.073904 6.393695 8.712179 21 6 0 -0.174340 6.353357 10.086979 22 6 0 0.717571 5.746482 10.949454 23 6 0 1.888272 5.170145 10.448210 24 6 0 2.150195 5.213595 9.076936 25 6 0 1.249494 5.820104 8.221390 26 6 0 0.169072 9.642185 2.794984 27 6 0 1.207087 9.217001 1.972969 28 6 0 1.289291 9.684031 0.674060 29 6 0 0.369488 10.570400 0.144971 30 6 0 -0.666684 11.007071 0.957911 31 6 0 -0.744668 10.537922 2.253324 32 1 0 4.037233 12.242192 5.144402 33 1 0 0.133780 12.770084 3.844113 34 1 0 1.064406 7.914926 5.314776 35 1 0 -2.087833 8.945183 4.109623 36 1 0 -2.732583 7.191874 8.956069 37 1 0 -1.064031 6.817218 10.490100 38 1 0 0.522204 5.721213 12.011696 39 1 0 3.056742 4.769680 8.691752 40 1 0 1.444420 5.849677 7.159615 41 1 0 1.945704 8.532836 2.358640 42 1 0 0.472475 10.911575 -0.874147 43 1 0 -1.409187 11.707171 0.604462 44 1 0 -0.910998 10.826147 5.183058 45 1 0 0.174109 9.901015 6.231356 46 1 0 -0.369905 6.454940 3.699121 47 1 0 -2.138666 6.478016 3.608720 48 1 0 -1.177973 7.372858 2.423909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818816 0.000000 3 F 8.625022 5.410160 0.000000 4 O 4.664168 4.216774 4.771022 0.000000 5 N 5.382776 3.464637 5.612604 2.992471 0.000000 6 N 6.163547 4.751093 5.822055 3.125009 1.347908 7 N 7.502768 4.601719 5.714110 4.763672 2.185578 8 N 2.552347 5.219552 7.417954 2.824708 4.495679 9 N 9.330565 12.580876 13.296238 9.059880 10.401591 10 C 7.340812 5.230082 5.844618 4.213706 2.072644 11 C 6.332953 3.368445 5.543916 4.085466 1.346184 12 C 3.972965 2.918739 5.880381 2.416564 1.437977 13 C 3.996031 2.862505 4.865233 1.400640 2.491467 14 C 2.840365 3.060958 5.793282 2.434532 3.826173 15 C 3.749579 3.990406 5.477073 2.893034 5.031988 16 C 1.734585 4.194315 7.112376 2.968581 4.290541 17 C 1.713659 6.218972 9.489616 5.021359 5.935199 18 C 2.539401 6.260235 8.788118 4.133280 5.437436 19 C 8.174927 11.467676 12.382359 8.029499 9.394183 20 C 3.976437 7.537370 9.529071 4.813583 6.204031 21 C 4.692628 8.592921 10.877552 6.129137 7.179206 22 C 6.063035 9.816732 11.701290 7.012779 8.119338 23 C 6.751552 10.110974 11.320302 6.818581 8.209945 24 C 6.280717 9.233305 10.030053 5.663236 7.369361 25 C 4.968434 7.923031 9.064585 4.532112 6.324408 26 C 5.196113 2.367277 3.612938 2.342015 2.887894 27 C 6.352445 3.616706 2.342123 2.627631 3.656512 28 C 7.499011 4.070737 1.339460 4.009260 4.610984 29 C 7.723545 3.611983 2.343713 4.918387 4.958582 30 C 6.809044 2.344336 3.599317 4.772160 4.416191 31 C 5.508474 1.358183 4.052415 3.662866 3.382544 32 H 8.245899 6.284496 6.279771 4.899077 3.110435 33 H 6.276698 2.707048 5.706311 4.608107 2.128161 34 H 4.198880 4.761291 5.713479 0.969114 3.361247 35 H 2.833445 2.346345 6.086084 3.345492 4.031560 36 H 2.447652 7.109457 10.562915 6.080039 6.840964 37 H 4.415224 8.577314 11.375604 6.623590 7.382691 38 H 6.760830 10.660603 12.741906 8.029900 8.952626 39 H 7.103607 9.694514 9.900813 5.846867 7.722012 40 H 4.904697 7.334332 8.065388 3.682720 5.836864 41 H 6.510432 4.498888 2.587483 2.230355 3.894627 42 H 8.747250 4.499476 2.580174 5.956853 5.918911 43 H 7.236571 2.554084 4.496843 5.736537 5.077277 44 H 3.719156 2.312938 6.376093 3.345697 2.054686 45 H 3.612778 3.890836 6.708411 2.588782 2.049059 46 H 4.228050 4.800653 5.422550 2.540428 5.189329 47 H 3.536879 4.578656 6.415357 3.889771 5.936376 48 H 4.640914 3.727038 4.690185 3.248621 5.187260 6 7 8 9 10 6 N 0.000000 7 N 2.262275 0.000000 8 N 4.789143 6.651558 0.000000 9 N 9.721639 11.942387 7.610700 0.000000 10 C 1.318244 1.356456 6.091748 10.757484 0.000000 11 C 2.203854 1.314111 5.746153 11.695523 2.078486 12 C 2.430455 3.584110 3.283092 9.918436 3.457622 13 C 3.221858 4.405802 2.963320 9.986792 4.230474 14 C 4.648979 5.823611 2.467784 10.018824 5.719014 15 C 5.703303 6.883016 3.142084 10.299133 6.731306 16 C 4.935962 6.455206 1.300119 8.868124 6.158518 17 C 6.394532 8.085730 2.300857 7.743582 7.658930 18 C 5.661560 7.580887 1.375934 6.846030 6.970857 19 C 8.792016 11.025128 6.468954 1.158634 9.884805 20 C 6.125144 8.232536 2.455165 5.380110 7.419408 21 C 7.068946 9.143521 3.722333 4.820164 8.319554 22 C 7.816329 9.965978 4.862433 3.501069 9.016299 23 C 7.734636 9.966765 5.073003 2.586769 8.902480 24 C 6.876854 9.133773 4.233115 3.505120 8.061342 25 C 6.021238 8.234936 2.855519 4.824523 7.281099 26 C 3.702422 4.172085 4.422312 11.350009 4.319138 27 C 4.082591 4.502913 5.190495 11.583467 4.515776 28 C 5.068613 4.942464 6.532419 12.913159 5.204892 29 C 5.672097 5.102366 7.190811 13.960956 5.690939 30 C 5.400618 4.801302 6.662751 13.776237 5.528832 31 C 4.468207 4.327014 5.338343 12.531541 4.866880 32 H 2.092485 2.143154 6.809858 10.745400 1.076927 33 H 3.226186 2.143890 6.093654 12.474129 3.137059 34 H 3.386222 5.292473 2.029905 8.173748 4.614608 35 H 5.083489 5.901775 3.315727 10.920558 6.032945 36 H 7.280633 8.951911 3.338926 7.695950 8.525916 37 H 7.417186 9.360818 4.060852 5.622479 8.649338 38 H 8.652745 10.755523 5.819698 3.476964 9.817624 39 H 7.105075 9.360053 4.870877 3.484906 8.220613 40 H 5.547933 7.728993 2.501240 5.639039 6.798054 41 H 3.997234 4.827252 4.948765 10.816030 4.534271 42 H 6.587823 5.791756 8.259903 14.972109 6.464773 43 H 6.157819 5.301279 7.411740 14.657549 6.202041 44 H 3.273981 3.914139 3.771804 10.651453 4.104312 45 H 2.579397 4.189954 2.672788 8.938191 3.785605 46 H 5.611746 7.032407 2.938056 9.551367 6.684102 47 H 6.658616 7.847838 3.447531 10.483051 7.723574 48 H 5.917126 6.798883 4.142306 11.246129 6.788999 11 12 13 14 15 11 C 0.000000 12 C 2.509318 0.000000 13 C 3.417026 1.547128 0.000000 14 C 4.702712 2.531721 1.561677 0.000000 15 C 5.857287 3.896294 2.547963 1.528994 0.000000 16 C 5.373624 2.892292 2.506851 1.498936 2.477769 17 C 7.071892 4.645298 4.779241 3.903468 4.685981 18 C 6.696395 4.258309 4.247302 3.658532 4.333351 19 C 10.704192 8.841584 8.905049 8.891497 9.204080 20 C 7.523724 5.235886 5.261351 4.916234 5.447546 21 C 8.466620 6.264446 6.496400 6.126556 6.741830 22 C 9.421298 7.344359 7.562081 7.319316 7.844911 23 C 9.536752 7.549519 7.604725 7.516074 7.880246 24 C 8.707861 6.719729 6.581233 6.570249 6.810107 25 C 7.670258 5.523538 5.328723 5.212402 5.507979 26 C 3.259598 2.525761 1.516951 2.515483 3.006594 27 C 3.943421 3.625349 2.523353 3.559709 3.579311 28 C 4.531438 4.763608 3.792516 4.700395 4.584090 29 C 4.582517 5.102004 4.331940 5.070130 5.086077 30 C 3.997529 4.386583 3.831894 4.401483 4.703049 31 C 3.290451 3.087010 2.547875 3.127884 3.706392 32 H 3.117405 4.442472 5.132805 6.640837 7.573809 33 H 1.077581 2.830810 3.658673 4.710740 5.873565 34 H 4.603825 2.599555 1.920290 2.527229 3.068558 35 H 4.668613 2.762354 2.159361 1.090496 2.156211 36 H 7.948853 5.591231 5.831100 4.937208 5.689546 37 H 8.606992 6.406883 6.778214 6.291647 7.028684 38 H 10.224406 8.199083 8.518500 8.249811 8.826508 39 H 9.038630 7.190300 6.928529 7.044331 7.142349 40 H 7.165383 5.052518 4.618482 4.582886 4.722857 41 H 4.418947 3.873266 2.715410 3.788724 3.673370 42 H 5.406034 6.148925 5.411204 6.114246 6.043653 43 H 4.481837 5.046273 4.675644 5.087298 5.452050 44 H 2.665270 1.087375 2.178344 2.673552 4.141060 45 H 3.283892 1.087797 2.157249 2.833799 4.199313 46 H 6.142508 4.161627 2.760349 2.154087 1.087939 47 H 6.760144 4.691451 3.500069 2.167305 1.088796 48 H 5.807261 4.235971 2.801799 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425953 0.000000 18 C 2.222532 1.366981 0.000000 19 C 7.718652 6.598866 5.687411 0.000000 20 C 3.585558 2.530015 1.466035 4.221486 0.000000 21 C 4.709611 3.022244 2.496057 3.710363 1.397614 22 C 5.960959 4.396497 3.763637 2.447626 2.416318 23 C 6.306991 5.195611 4.259287 1.428138 2.793351 24 C 5.522062 4.930390 3.751824 2.449283 2.415920 25 C 4.142008 3.752915 2.477634 3.712926 1.397102 26 C 3.835462 6.193559 5.732103 10.294074 6.750922 27 C 4.835451 7.200595 6.552175 10.588684 7.394059 28 C 6.077631 8.476380 7.895295 11.935715 8.770111 29 C 6.520192 8.906960 8.515519 12.945042 9.535686 30 C 5.821435 8.120843 7.908259 12.713385 9.053198 31 C 4.491709 6.768298 6.556209 11.450777 7.717609 32 H 7.019717 8.422420 7.637346 9.956621 7.914665 33 H 5.498909 7.237791 7.041672 11.446312 8.022468 34 H 2.529524 4.276043 3.264172 7.120493 3.851960 35 H 2.116086 4.252480 4.323018 9.779631 5.689176 36 H 3.481334 1.075997 2.203986 6.591151 2.927958 37 H 4.814717 2.731886 2.718735 4.574227 2.152967 38 H 6.848469 5.060210 4.636400 2.663071 3.397059 39 H 6.161824 5.866959 4.619032 2.666457 3.396346 40 H 3.756416 4.016527 2.671384 4.586382 2.141198 41 H 4.860431 7.124755 6.299127 9.863619 6.960390 42 H 7.577944 9.966665 9.588035 13.970043 10.605081 43 H 6.462019 8.660910 8.591103 13.577655 9.806512 44 H 3.060620 4.679157 4.609117 9.551255 5.750771 45 H 2.612772 3.914337 3.434825 7.857957 4.297188 46 H 2.746432 4.795028 4.156505 8.492969 5.033038 47 H 2.700490 4.527394 4.398657 9.380665 5.563081 48 H 3.426833 5.714426 5.382090 10.167977 6.486009 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405171 1.397838 0.000000 24 C 2.778976 2.417169 1.396741 0.000000 25 C 2.406675 2.780413 2.406078 1.382416 0.000000 26 C 8.006716 9.053880 9.029212 7.937266 6.724693 27 C 8.714697 9.636463 9.416516 8.208718 7.112206 28 C 10.091514 11.018843 10.782763 9.556897 8.479016 29 C 10.813081 11.837576 11.731420 10.566281 9.411072 30 C 10.258623 11.376331 11.430805 10.364254 9.128773 31 C 8.899550 10.035871 10.144041 9.126356 7.864623 32 H 8.766116 9.322716 9.097377 8.272056 7.647389 33 H 8.957828 10.007881 10.220148 9.410042 8.289005 34 H 5.171742 6.047483 5.879178 4.757098 3.587610 35 H 6.790272 8.055140 8.380812 7.520627 6.149024 36 H 2.920047 4.238668 5.259864 5.269698 4.275330 37 H 1.081306 2.128753 3.380931 3.860037 3.390233 38 H 2.142269 1.080353 2.148093 3.394237 3.860719 39 H 3.859350 3.394566 2.147287 1.080395 2.142609 40 H 3.382830 3.860290 3.387275 2.139822 1.079925 41 H 8.304935 9.114504 8.760830 7.496311 6.497343 42 H 11.888734 12.904875 12.773577 11.589037 10.452542 43 H 10.959302 12.127316 12.268062 11.252492 9.987179 44 H 6.678095 7.855353 8.218766 7.485582 6.241767 45 H 5.251012 6.309988 6.565162 5.828735 4.665890 46 H 6.391658 7.365586 7.231893 6.067350 4.845244 47 H 6.770668 7.910728 8.043966 7.063603 5.761007 48 H 7.795467 8.883868 8.868102 7.746089 6.474136 26 27 28 29 30 26 C 0.000000 27 C 1.390670 0.000000 28 C 2.398950 1.382766 0.000000 29 C 2.815017 2.423807 1.382615 0.000000 30 C 2.436440 2.783112 2.378413 1.387518 0.000000 31 C 1.389482 2.373347 2.712968 2.384859 1.379956 32 H 5.219432 5.217231 5.837751 6.421959 6.417092 33 H 3.299344 4.156629 4.572545 4.310200 3.475503 34 H 3.183457 3.589349 4.971574 5.853318 5.616076 35 H 2.703277 3.936454 4.873803 4.939455 4.025461 36 H 7.237582 8.269571 9.538238 9.933414 9.099131 37 H 8.289499 9.135559 10.493397 11.097885 10.419951 38 H 10.022300 10.652024 12.034714 12.820183 12.310155 39 H 8.176296 8.266918 9.568601 10.673199 10.610432 40 H 5.921118 6.188416 7.535832 8.523259 8.337662 41 H 2.139503 1.078137 2.143347 3.396536 3.861147 42 H 3.894345 3.393716 2.137989 1.079633 2.159454 43 H 3.399038 3.862467 3.373385 2.160339 1.079989 44 H 2.875972 4.168969 5.145557 5.204552 4.236070 45 H 3.446110 4.434949 5.672235 6.126201 5.453395 46 H 3.356559 3.618768 4.725564 5.487777 5.322050 47 H 3.999973 4.622962 5.535490 5.919122 5.450308 48 H 2.664971 3.048396 3.806689 4.220482 3.951970 31 32 33 34 35 31 C 0.000000 32 H 5.842041 0.000000 33 H 2.878338 4.148056 0.000000 34 H 4.418748 5.252805 5.157661 0.000000 35 H 2.790475 7.032601 4.431244 3.528517 0.000000 36 H 7.750782 9.266332 8.091016 5.310268 5.194019 37 H 9.043788 9.166772 9.002250 5.702560 6.803447 38 H 10.955887 10.101401 10.795687 7.067892 8.924631 39 H 9.443341 8.329675 9.800499 5.026525 8.055891 40 H 7.130458 7.186655 7.784752 2.795192 5.600127 41 H 3.357017 5.088643 4.841898 3.145988 4.416491 42 H 3.376704 7.120461 5.082396 6.901670 5.937999 43 H 2.127787 7.110612 3.742442 6.533517 4.513900 44 H 2.948572 5.147006 2.581322 3.520622 2.464798 45 H 4.132135 4.646106 3.732574 2.361631 3.245266 46 H 4.347587 7.416468 6.336858 2.607518 3.053047 47 H 4.501462 8.586371 6.693993 3.903205 2.518015 48 H 3.199137 7.636090 5.733038 3.698542 2.478242 36 37 38 39 40 36 H 0.000000 37 H 2.297321 0.000000 38 H 4.700355 2.456140 0.000000 39 H 6.281175 4.940368 4.283844 0.000000 40 H 4.740896 4.280256 4.940615 2.472533 0.000000 41 H 8.198208 8.838693 10.154460 7.450105 5.522680 42 H 10.988253 12.176646 13.891986 11.657948 9.545094 43 H 9.585855 11.034338 13.026395 11.553250 9.242475 44 H 5.546325 6.652791 8.645503 8.045787 5.849789 45 H 4.817921 5.401823 7.141725 6.379163 4.346113 46 H 5.810406 6.835968 8.392444 6.285569 3.953876 47 H 5.427381 6.973040 8.846637 7.466451 5.083520 48 H 6.717044 8.086109 9.876447 7.999701 5.623517 41 42 43 44 45 41 H 0.000000 42 H 4.275478 0.000000 43 H 4.940531 2.521886 0.000000 44 H 4.625728 6.213777 4.689130 0.000000 45 H 4.473075 7.183204 6.118085 1.769818 0.000000 46 H 3.387711 6.440961 6.184089 4.647828 4.310871 47 H 4.739943 6.824266 6.074683 4.784553 4.893268 48 H 3.332742 5.111132 4.706391 4.428248 4.766169 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766837 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395142 0.0704343 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3105802017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2707776508 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000029 -0.000002 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001506 -0.000001083 -0.000002348 2 9 -0.000000586 -0.000000581 0.000001152 3 9 0.000002602 0.000001280 0.000000751 4 8 0.000001108 0.000000694 -0.000004049 5 7 0.000000540 -0.000000595 0.000004261 6 7 -0.000004312 0.000001950 -0.000000931 7 7 0.000001899 0.000002298 0.000003528 8 7 -0.000000937 0.000001143 0.000000947 9 7 -0.000001384 0.000001369 0.000001725 10 6 -0.000000057 0.000001367 0.000000723 11 6 -0.000004095 -0.000002555 -0.000000093 12 6 -0.000001882 0.000004185 -0.000000570 13 6 0.000001676 0.000001689 -0.000000551 14 6 0.000001385 -0.000003162 -0.000002056 15 6 0.000001440 0.000000590 -0.000000713 16 6 -0.000002212 -0.000000946 0.000000632 17 6 0.000000692 -0.000001670 -0.000000890 18 6 -0.000000827 -0.000002424 -0.000002285 19 6 -0.000001362 -0.000001078 -0.000002051 20 6 0.000000272 0.000000111 -0.000000652 21 6 -0.000001499 -0.000001256 -0.000001917 22 6 -0.000001399 -0.000000213 -0.000000668 23 6 -0.000000807 0.000000465 0.000001270 24 6 -0.000000954 0.000000942 -0.000000592 25 6 -0.000000336 -0.000001079 0.000001673 26 6 -0.000000365 0.000000235 -0.000000175 27 6 0.000000366 0.000001495 0.000000634 28 6 0.000000211 0.000002722 0.000002275 29 6 0.000002253 0.000000351 0.000000464 30 6 0.000001594 0.000000225 -0.000000631 31 6 0.000003468 -0.000002933 -0.000001274 32 1 -0.000001545 0.000001898 0.000002627 33 1 -0.000001536 0.000000039 0.000000372 34 1 0.000000408 -0.000001817 0.000004538 35 1 -0.000000146 0.000000309 -0.000001508 36 1 -0.000001010 -0.000002207 -0.000001817 37 1 -0.000001927 -0.000001192 -0.000000696 38 1 -0.000002193 -0.000000929 -0.000000107 39 1 0.000000121 0.000000893 0.000001041 40 1 0.000000554 0.000000248 0.000000767 41 1 0.000001041 0.000001584 0.000000532 42 1 0.000002277 0.000000694 0.000000668 43 1 0.000000889 -0.000000207 -0.000000041 44 1 -0.000000982 -0.000001051 -0.000000200 45 1 -0.000000227 -0.000000007 -0.000000072 46 1 0.000002151 -0.000000255 -0.000001304 47 1 0.000002048 -0.000001031 -0.000001358 48 1 0.000002079 -0.000000509 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004538 RMS 0.000001615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004743 RMS 0.000000785 Search for a local minimum. Step number 83 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= 4.14D-10 DEPred=-1.38D-11 R=-3.01D+01 Trust test=-3.01D+01 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00041 0.00185 0.00268 0.00337 0.00507 Eigenvalues --- 0.00720 0.00765 0.01054 0.01330 0.01596 Eigenvalues --- 0.01734 0.01837 0.01948 0.01980 0.02087 Eigenvalues --- 0.02137 0.02146 0.02156 0.02168 0.02191 Eigenvalues --- 0.02212 0.02227 0.02253 0.02259 0.02286 Eigenvalues --- 0.02304 0.02340 0.02429 0.02452 0.02546 Eigenvalues --- 0.02602 0.03135 0.03775 0.04336 0.04587 Eigenvalues --- 0.04813 0.04883 0.05232 0.05495 0.05579 Eigenvalues --- 0.05703 0.05718 0.05869 0.06791 0.07098 Eigenvalues --- 0.07366 0.08154 0.08526 0.09137 0.12263 Eigenvalues --- 0.13898 0.14169 0.14677 0.15064 0.15542 Eigenvalues --- 0.15627 0.15832 0.15909 0.15947 0.15985 Eigenvalues --- 0.16013 0.16043 0.16087 0.16650 0.17351 Eigenvalues --- 0.18210 0.18574 0.20581 0.20821 0.21735 Eigenvalues --- 0.22003 0.22201 0.22480 0.22722 0.23252 Eigenvalues --- 0.23584 0.23812 0.24346 0.24737 0.25064 Eigenvalues --- 0.25223 0.25518 0.26108 0.26316 0.27178 Eigenvalues --- 0.28229 0.28732 0.29104 0.30880 0.31805 Eigenvalues --- 0.33348 0.34442 0.35128 0.36354 0.37331 Eigenvalues --- 0.38556 0.39169 0.40011 0.41198 0.41340 Eigenvalues --- 0.42965 0.43547 0.43700 0.45186 0.45729 Eigenvalues --- 0.46263 0.46646 0.46990 0.47154 0.47567 Eigenvalues --- 0.48266 0.48328 0.48993 0.49487 0.49902 Eigenvalues --- 0.50284 0.50490 0.51655 0.52400 0.52893 Eigenvalues --- 0.53435 0.54518 0.56141 0.56428 0.59165 Eigenvalues --- 0.61032 0.61606 0.61975 0.62750 0.63222 Eigenvalues --- 0.64535 0.65297 0.66729 0.67576 0.68489 Eigenvalues --- 0.75744 0.78388 1.39945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.92167765D-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= 4.10794473D-04 Quartic linear search produced a step of -0.97558. Iteration 1 RMS(Cart)= 0.00009067 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 3.27789 -0.00000 -0.00001 0.00001 -0.00000 3.27789 R2 3.23835 0.00000 0.00000 -0.00000 0.00000 3.23835 R3 2.56659 0.00000 0.00001 -0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64682 R6 1.83136 0.00000 0.00001 0.00001 0.00002 1.83138 R7 2.54718 -0.00000 -0.00001 -0.00001 -0.00002 2.54716 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00001 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48331 0.00000 0.00001 0.00001 0.00002 2.48333 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60014 -0.00000 -0.00001 0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00001 -0.00001 2.03509 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00001 -0.00001 -0.00000 2.92364 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00001 2.05483 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95114 0.00000 0.00000 0.00000 0.00001 2.95115 R22 2.86662 -0.00000 -0.00001 0.00002 0.00001 2.86663 R23 2.88938 -0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 -0.00000 0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R26 2.05591 0.00000 0.00000 -0.00001 -0.00001 2.05590 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 -0.00001 -0.00001 2.69878 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 -0.00000 -0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00001 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00001 -0.00001 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00001 -0.00001 2.04075 R43 2.62799 -0.00000 -0.00000 0.00000 -0.00000 2.62798 R44 2.62574 -0.00000 -0.00001 0.00000 -0.00000 2.62574 R45 2.61305 -0.00000 -0.00000 -0.00001 -0.00001 2.61304 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00001 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 0.00001 0.00001 2.60775 R51 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56067 A2 1.86474 0.00000 0.00000 -0.00002 -0.00001 1.86473 A3 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91597 A4 2.11967 0.00000 0.00000 0.00001 0.00002 2.11968 A5 2.24492 -0.00000 -0.00000 -0.00001 -0.00002 2.24490 A6 1.78092 0.00000 0.00000 0.00000 0.00001 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01602 -0.00000 -0.00000 -0.00000 -0.00001 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00001 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00001 2.21825 A15 1.97405 -0.00000 -0.00000 -0.00001 -0.00001 1.97404 A16 1.88671 0.00000 0.00001 0.00000 0.00001 1.88671 A17 1.87852 -0.00000 -0.00001 0.00001 0.00000 1.87852 A18 1.92570 -0.00000 -0.00000 -0.00001 -0.00001 1.92569 A19 1.89644 0.00000 -0.00000 0.00001 0.00001 1.89645 A20 1.90079 0.00000 0.00000 -0.00001 -0.00000 1.90079 A21 1.92038 0.00000 0.00001 0.00000 0.00001 1.92039 A22 1.92719 -0.00000 -0.00000 -0.00001 -0.00002 1.92717 A23 1.86251 0.00000 0.00000 0.00001 0.00001 1.86252 A24 1.90327 0.00000 0.00000 0.00001 0.00001 1.90328 A25 1.93791 -0.00000 0.00000 -0.00001 -0.00001 1.93790 A26 1.91250 -0.00000 -0.00001 0.00001 -0.00000 1.91250 A27 1.93822 -0.00000 -0.00000 -0.00000 -0.00001 1.93822 A28 1.91928 0.00000 -0.00000 -0.00001 -0.00001 1.91926 A29 1.87950 -0.00000 -0.00000 0.00000 0.00000 1.87950 A30 1.91684 0.00000 0.00001 -0.00000 0.00000 1.91684 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 0.00001 0.00001 1.89515 A33 1.91372 0.00000 0.00000 -0.00000 0.00000 1.91372 A34 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00001 -0.00001 1.92707 A36 1.90100 -0.00000 -0.00000 0.00001 0.00000 1.90100 A37 1.89441 -0.00000 -0.00000 0.00001 0.00000 1.89442 A38 1.89587 -0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15598 -0.00000 -0.00000 -0.00000 -0.00001 2.15597 A42 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 0.00000 -0.00001 -0.00001 2.11097 A44 2.24269 -0.00000 0.00000 0.00001 0.00001 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08532 0.00000 0.00000 0.00000 0.00001 2.08533 A47 2.20753 -0.00000 -0.00001 -0.00000 -0.00001 2.20752 A48 2.11674 -0.00000 -0.00001 -0.00000 -0.00001 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00001 2.09139 A50 2.07506 0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07947 0.00000 -0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 -0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09469 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A59 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10709 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 -0.00001 -0.00000 2.07833 A65 2.09773 -0.00000 -0.00000 0.00000 0.00000 2.09774 A66 2.10060 0.00000 0.00000 -0.00001 -0.00000 2.10059 A67 2.13658 -0.00000 -0.00000 0.00001 0.00001 2.13659 A68 2.04600 0.00000 -0.00000 0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 0.00001 0.00001 2.09020 A70 2.08740 0.00000 0.00000 -0.00001 -0.00001 2.08739 A71 2.10555 0.00000 -0.00000 0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 -0.00000 0.00001 0.00000 2.07185 A73 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A74 2.13701 0.00000 0.00000 -0.00001 -0.00000 2.13701 A75 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 -0.00000 -0.00000 -0.00000 2.09480 A77 2.12332 0.00000 0.00000 -0.00000 0.00000 2.12332 A78 2.07740 -0.00000 -0.00000 0.00000 0.00000 2.07740 A79 2.12432 0.00000 0.00001 -0.00001 -0.00000 2.12432 A80 2.08146 -0.00000 -0.00000 0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 -0.00001 0.00001 0.00001 2.07660 A82 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00001 -0.00000 2.15070 A84 3.14443 -0.00000 -0.00000 -0.00006 -0.00006 3.14436 A85 3.14247 0.00000 0.00004 0.00007 0.00010 3.14257 D1 -0.00063 -0.00000 -0.00001 -0.00001 -0.00002 -0.00065 D2 3.13547 -0.00000 -0.00002 0.00001 -0.00000 3.13547 D3 0.00628 0.00000 0.00000 -0.00001 -0.00001 0.00627 D4 -3.10945 0.00000 0.00001 -0.00002 -0.00001 -3.10946 D5 1.14841 0.00000 -0.00000 -0.00011 -0.00011 1.14830 D6 -0.95340 -0.00000 -0.00001 -0.00011 -0.00012 -0.95352 D7 -3.03071 0.00000 0.00000 -0.00012 -0.00011 -3.03082 D8 0.00643 0.00000 0.00001 -0.00001 -0.00000 0.00643 D9 3.07643 0.00000 -0.00001 0.00005 0.00004 3.07647 D10 -0.00872 -0.00000 -0.00002 0.00001 -0.00001 -0.00873 D11 -3.14109 -0.00000 -0.00001 -0.00003 -0.00004 -3.14113 D12 -3.07212 -0.00000 0.00001 -0.00006 -0.00005 -3.07217 D13 0.07869 0.00000 0.00002 -0.00010 -0.00008 0.07861 D14 -1.41115 0.00000 0.00003 0.00002 0.00005 -1.41110 D15 2.73446 0.00000 0.00003 0.00004 0.00006 2.73452 D16 0.68388 0.00000 0.00002 0.00004 0.00006 0.68394 D17 1.64417 0.00000 0.00000 0.00010 0.00010 1.64427 D18 -0.49340 -0.00000 -0.00000 0.00011 0.00011 -0.49329 D19 -2.54398 -0.00000 -0.00001 0.00012 0.00011 -2.54388 D20 -0.00234 0.00000 -0.00000 0.00001 0.00001 -0.00233 D21 3.13089 -0.00000 -0.00001 0.00001 -0.00000 3.13089 D22 -0.00264 -0.00000 -0.00001 -0.00001 -0.00002 -0.00266 D23 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13573 D24 0.00666 0.00000 0.00002 -0.00000 0.00001 0.00668 D25 3.13850 0.00000 0.00000 0.00004 0.00004 3.13854 D26 -0.00523 0.00000 0.00001 0.00002 0.00004 -0.00519 D27 -3.14128 0.00000 0.00002 0.00001 0.00003 -3.14126 D28 0.01034 -0.00000 -0.00001 -0.00004 -0.00005 0.01029 D29 3.14081 -0.00000 -0.00000 -0.00003 -0.00003 3.14078 D30 1.20655 -0.00000 0.00001 0.00002 0.00003 1.20658 D31 -2.96045 0.00000 0.00002 0.00001 0.00002 -2.96043 D32 -0.85145 -0.00000 0.00000 0.00002 0.00002 -0.85143 D33 -2.96095 0.00000 0.00002 0.00001 0.00003 -2.96092 D34 -0.84476 0.00000 0.00002 -0.00000 0.00002 -0.84474 D35 1.26425 -0.00000 0.00001 0.00000 0.00002 1.26426 D36 -0.87820 0.00000 0.00002 0.00000 0.00003 -0.87818 D37 1.23798 0.00000 0.00003 -0.00001 0.00002 1.23800 D38 -2.93620 -0.00000 0.00002 -0.00000 0.00001 -2.93618 D39 -0.96035 0.00000 -0.00000 -0.00001 -0.00001 -0.96036 D40 1.16495 0.00000 0.00000 -0.00002 -0.00002 1.16493 D41 -3.05617 0.00000 -0.00000 -0.00001 -0.00001 -3.05618 D42 -3.07238 -0.00000 -0.00001 -0.00000 -0.00002 -3.07239 D43 -0.94708 -0.00000 -0.00001 -0.00002 -0.00002 -0.94711 D44 1.11498 -0.00000 -0.00001 -0.00001 -0.00002 1.11496 D45 1.08633 -0.00000 -0.00001 0.00000 -0.00001 1.08632 D46 -3.07157 0.00000 -0.00000 -0.00001 -0.00001 -3.07158 D47 -1.00950 -0.00000 -0.00001 -0.00000 -0.00001 -1.00951 D48 0.06412 -0.00000 -0.00002 -0.00001 -0.00003 0.06409 D49 -3.07965 -0.00000 -0.00001 -0.00001 -0.00002 -3.07968 D50 2.15691 0.00000 -0.00000 -0.00001 -0.00002 2.15689 D51 -0.98686 0.00000 -0.00000 -0.00001 -0.00001 -0.98687 D52 -2.02272 0.00000 -0.00001 -0.00001 -0.00001 -2.02273 D53 1.11670 0.00000 -0.00000 -0.00000 -0.00001 1.11669 D54 1.01125 0.00000 -0.00007 0.00000 -0.00007 1.01118 D55 3.10844 0.00000 -0.00007 0.00001 -0.00006 3.10838 D56 -1.07527 0.00000 -0.00007 0.00000 -0.00007 -1.07534 D57 -1.11547 -0.00000 -0.00008 0.00002 -0.00006 -1.11552 D58 0.98173 -0.00000 -0.00007 0.00003 -0.00005 0.98168 D59 3.08120 -0.00000 -0.00007 0.00002 -0.00005 3.08115 D60 3.08643 -0.00000 -0.00008 0.00001 -0.00007 3.08636 D61 -1.09956 -0.00000 -0.00008 0.00001 -0.00006 -1.09962 D62 0.99992 -0.00000 -0.00008 0.00001 -0.00007 0.99985 D63 2.30276 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0.00000 0.00001 0.00001 -3.13319 D82 0.00073 0.00000 0.00001 0.00001 0.00002 0.00075 D83 0.00780 -0.00000 -0.00001 0.00000 -0.00001 0.00780 D84 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D85 0.00616 -0.00000 -0.00000 0.00001 0.00001 0.00617 D86 3.13793 0.00000 0.00000 0.00001 0.00001 3.13795 D87 -3.11500 -0.00000 0.00000 -0.00000 -0.00000 -3.11500 D88 0.01677 0.00000 0.00000 -0.00000 0.00000 0.01678 D89 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D90 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D91 0.00901 -0.00000 -0.00000 0.00000 -0.00000 0.00900 D92 -3.12998 -0.00000 -0.00000 -0.00000 -0.00001 -3.12999 D93 3.13923 -0.00000 -0.00000 -0.00001 -0.00002 3.13922 D94 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 D95 -0.00497 -0.00000 -0.00000 -0.00001 -0.00001 -0.00498 D96 3.13901 -0.00000 -0.00000 -0.00001 -0.00001 3.13901 D97 0.00007 0.00000 0.00001 0.00001 0.00002 0.00008 D98 -3.13378 -0.00000 -0.00000 0.00001 0.00001 -3.13377 D99 3.13925 0.00000 0.00001 0.00001 0.00001 3.13926 D100 0.00540 -0.00000 -0.00000 0.00001 0.00000 0.00540 D101 3.13456 0.00000 0.00000 -0.00000 0.00000 3.13457 D102 -0.01707 0.00000 0.00000 -0.00000 0.00000 -0.01707 D103 -0.00496 0.00000 0.00000 -0.00000 0.00000 -0.00496 D104 3.12659 0.00000 0.00000 -0.00001 -0.00000 3.12659 D105 0.03258 0.00000 0.00001 -0.00001 -0.00001 0.03257 D106 -3.13462 -0.00000 -0.00000 0.00000 -0.00000 -3.13462 D107 -3.11113 0.00000 0.00001 -0.00001 -0.00000 -3.11113 D108 0.00486 -0.00000 -0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 0.00001 -0.00000 0.00000 -3.13947 D110 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D111 0.01226 0.00000 0.00001 0.00000 0.00001 0.01227 D112 -3.13191 -0.00000 -0.00000 0.00000 -0.00000 -3.13191 D113 -3.13797 -0.00000 -0.00001 0.00001 -0.00000 -3.13797 D114 -0.00493 -0.00000 -0.00001 -0.00000 -0.00001 -0.00494 D115 0.00621 0.00000 0.00000 0.00000 0.00001 0.00621 D116 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 -0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 0.00000 -0.00000 0.00000 0.00000 3.12994 D119 -3.13916 -0.00000 -0.00000 0.00001 0.00000 -3.13916 D120 -0.00296 -0.00000 -0.00000 0.00001 0.00001 -0.00295 D121 3.11709 -0.00000 -0.00001 0.00001 0.00000 3.11710 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01924 -0.00000 -0.00001 0.00001 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00001 -0.00001 -3.13553 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000502 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-4.539511D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905054 8.064179 6.675676 2 9 0 -1.752074 11.004244 3.035838 3 9 0 2.296335 9.258753 -0.100004 4 8 0 1.182232 8.323028 4.443768 5 7 0 1.088908 11.261477 5.002138 6 7 0 2.345428 11.046923 5.440264 7 7 0 2.230194 12.965946 4.247813 8 7 0 -0.469191 7.321309 6.504810 9 7 0 3.560839 4.031994 12.060178 10 6 0 2.985860 12.095683 4.963061 11 6 0 1.043377 12.403320 4.290572 12 6 0 0.041219 10.303105 5.229386 13 6 0 0.060669 9.131412 4.219261 14 6 0 -1.251298 8.299386 4.378403 15 6 0 -1.236452 7.070984 3.468109 16 6 0 -1.416691 7.872512 5.805720 17 6 0 -2.172783 7.350891 8.051042 18 6 0 -0.872595 7.022505 7.785892 19 6 0 2.813078 4.542624 11.337307 20 6 0 0.073916 6.393714 8.712173 21 6 0 -0.174399 6.353248 10.086953 22 6 0 0.717508 5.746365 10.949426 23 6 0 1.888280 5.170161 10.448201 24 6 0 2.150280 5.213751 9.076946 25 6 0 1.249577 5.820251 8.221402 26 6 0 0.169067 9.642174 2.794997 27 6 0 1.207078 9.216972 1.972990 28 6 0 1.289309 9.683999 0.674086 29 6 0 0.369528 10.570385 0.144988 30 6 0 -0.666641 11.007079 0.957917 31 6 0 -0.744649 10.537930 2.253334 32 1 0 4.037283 12.242120 5.144250 33 1 0 0.133758 12.770091 3.844195 34 1 0 1.064369 7.914948 5.314846 35 1 0 -2.087864 8.945232 4.109647 36 1 0 -2.732587 7.191816 8.956073 37 1 0 -1.064147 6.817004 10.490065 38 1 0 0.522077 5.720987 12.011652 39 1 0 3.056885 4.769945 8.691781 40 1 0 1.444556 5.849927 7.159644 41 1 0 1.945676 8.532795 2.358669 42 1 0 0.472538 10.911560 -0.874127 43 1 0 -1.409128 11.707190 0.604460 44 1 0 -0.910965 10.826150 5.183067 45 1 0 0.174136 9.901021 6.231365 46 1 0 -0.369961 6.454982 3.699060 47 1 0 -2.138727 6.478031 3.608755 48 1 0 -1.178114 7.372908 2.423909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818896 0.000000 3 F 8.625038 5.410163 0.000000 4 O 4.664152 4.216792 4.771024 0.000000 5 N 5.382859 3.464633 5.612543 2.992486 0.000000 6 N 6.163648 4.751064 5.821901 3.125002 1.347899 7 N 7.502840 4.601697 5.714120 4.763750 2.185578 8 N 2.552347 5.219537 7.417910 2.824630 4.495623 9 N 9.330549 12.580860 13.296165 9.059827 10.401529 10 C 7.340908 5.230052 5.844505 4.213747 2.072644 11 C 6.333007 3.368430 5.543948 4.085528 1.346182 12 C 3.973043 2.918758 5.880358 2.416570 1.437974 13 C 3.996057 2.862522 4.865230 1.400639 2.491456 14 C 2.840369 3.060967 5.793290 2.434522 3.826172 15 C 3.749554 3.990396 5.477074 2.893018 5.031975 16 C 1.734585 4.194338 7.112369 2.968548 4.290554 17 C 1.713660 6.219023 9.489599 5.021315 5.935245 18 C 2.539400 6.260251 8.788075 4.133214 5.437431 19 C 8.174912 11.467673 12.382285 8.029446 9.394153 20 C 3.976434 7.537373 9.529010 4.813512 6.204005 21 C 4.692608 8.592964 10.877526 6.129112 7.179276 22 C 6.063015 9.816771 11.701259 7.012756 8.119399 23 C 6.751543 10.110975 11.320234 6.818525 8.209917 24 C 6.280719 9.233264 10.029945 5.663132 7.369231 25 C 4.968444 7.922990 9.064480 4.531992 6.324272 26 C 5.196148 2.367282 3.612936 2.342027 2.887857 27 C 6.352466 3.616708 2.342120 2.627641 3.656461 28 C 7.499039 4.070741 1.339459 4.009265 4.610925 29 C 7.723590 3.611987 2.343711 4.918395 4.958530 30 C 6.809105 2.344340 3.599314 4.772170 4.416151 31 C 5.508530 1.358185 4.052416 3.662877 3.382511 32 H 8.245999 6.284457 6.279616 4.899110 3.110430 33 H 6.276725 2.707032 5.706394 4.608162 2.128159 34 H 4.198863 4.761301 5.713506 0.969122 3.361197 35 H 2.833471 2.346349 6.086104 3.345490 4.031552 36 H 2.447646 7.109514 10.562897 6.079995 6.841021 37 H 4.415195 8.577396 11.375611 6.623597 7.382840 38 H 6.760799 10.660666 12.741898 8.029900 8.952743 39 H 7.103616 9.694445 9.900672 5.846737 7.721812 40 H 4.904716 7.334248 8.065240 3.682529 5.836625 41 H 6.510432 4.498886 2.587479 2.230356 3.894572 42 H 8.747298 4.499480 2.580169 5.956859 5.918855 43 H 7.236642 2.554085 4.496839 5.736548 5.077245 44 H 3.719241 2.312958 6.376076 3.345692 2.054687 45 H 3.612867 3.890858 6.708388 2.588788 2.049060 46 H 4.228056 4.800613 5.422467 2.540371 5.189288 47 H 3.536825 4.578683 6.415378 3.889733 5.936371 48 H 4.640873 3.726995 4.690239 3.248660 5.187256 6 7 8 9 10 6 N 0.000000 7 N 2.262270 0.000000 8 N 4.789107 6.651514 0.000000 9 N 9.721611 11.942327 7.610707 0.000000 10 C 1.318246 1.356454 6.091717 10.757452 0.000000 11 C 2.203848 1.314120 5.746090 11.695449 2.078491 12 C 2.430455 3.584106 3.283037 9.918381 3.457625 13 C 3.221825 4.405826 2.963268 9.986753 4.230471 14 C 4.648973 5.823626 2.467778 10.018830 5.719021 15 C 5.703276 6.883033 3.142117 10.299180 6.731300 16 C 4.935989 6.455223 1.300119 8.868125 6.158547 17 C 6.394611 8.085765 2.300855 7.743557 7.659000 18 C 5.661588 7.580883 1.375932 6.846022 6.970881 19 C 8.792026 11.025109 6.468957 1.158634 9.884815 20 C 6.125153 8.232513 2.455167 5.380102 7.419414 21 C 7.069075 9.143598 3.722337 4.820150 8.319679 22 C 7.816451 9.966051 4.862439 3.501053 9.016420 23 C 7.734646 9.966743 5.073011 2.586764 8.902488 24 C 6.876732 9.133644 4.233121 3.505125 8.061219 25 C 6.021106 8.234803 2.855526 4.824520 7.280970 26 C 3.702338 4.172095 4.422273 11.349970 4.319089 27 C 4.082469 4.502932 5.190454 11.583418 4.515702 28 C 5.068472 4.942466 6.532378 12.913098 5.204787 29 C 5.671968 5.102349 7.190777 13.960902 5.690831 30 C 5.400517 4.801274 6.662725 13.776197 5.528743 31 C 4.468129 4.326997 5.338313 12.531506 4.866818 32 H 2.092485 2.143151 6.809833 10.745382 1.076924 33 H 3.226179 2.143900 6.093575 12.474038 3.137064 34 H 3.386165 5.292474 2.029835 8.173690 4.614588 35 H 5.083476 5.901767 3.315725 10.920563 6.032938 36 H 7.280728 8.951954 3.338925 7.695918 8.526001 37 H 7.417406 9.360976 4.060857 5.622458 8.649554 38 H 8.652938 10.755663 5.819704 3.476942 9.817821 39 H 7.104856 9.359845 4.870884 3.484916 8.220391 40 H 5.547666 7.728758 2.501240 5.639040 6.797798 41 H 3.997108 4.827282 4.948713 10.815972 4.534205 42 H 6.587684 5.791729 8.259871 14.972050 6.464650 43 H 6.157731 5.301241 7.411718 14.657513 6.201955 44 H 3.273987 3.914116 3.771747 10.651397 4.104310 45 H 2.579426 4.189942 2.672744 8.938138 3.785621 46 H 5.611689 7.032396 2.938129 9.551458 6.684066 47 H 6.658592 7.847860 3.447550 10.483068 7.723571 48 H 5.917106 6.798917 4.142341 11.246202 6.789004 11 12 13 14 15 11 C 0.000000 12 C 2.509302 0.000000 13 C 3.417043 1.547125 0.000000 14 C 4.702715 2.531731 1.561682 0.000000 15 C 5.857292 3.896299 2.547963 1.528995 0.000000 16 C 5.373624 2.892308 2.506845 1.498936 2.477772 17 C 7.071907 4.645333 4.779237 3.903467 4.685972 18 C 6.696371 4.258299 4.247273 3.658527 4.333357 19 C 10.704152 8.841552 8.905016 8.891499 9.204106 20 C 7.523681 5.235858 5.261313 4.916231 5.447564 21 C 8.466663 6.264488 6.496404 6.126557 6.741824 22 C 9.421337 7.344392 7.562083 7.319320 7.844914 23 C 9.536711 7.549488 7.604694 7.516079 7.880276 24 C 8.707728 6.719627 6.581159 6.570250 6.810163 25 C 7.670121 5.523429 5.328642 5.212401 5.508037 26 C 3.259615 2.525752 1.516955 2.515490 3.006589 27 C 3.943450 3.625331 2.523352 3.559718 3.579314 28 C 4.531463 4.763589 3.792515 4.700404 4.584090 29 C 4.582531 5.101993 4.331944 5.070140 5.086071 30 C 3.997529 4.386581 3.831901 4.401494 4.703040 31 C 3.290449 3.087008 2.547882 3.127890 3.706382 32 H 3.117408 4.442472 5.132794 6.640841 7.573796 33 H 1.077580 2.830785 3.658689 4.710729 5.873563 34 H 4.603810 2.599506 1.920288 2.527258 3.068630 35 H 4.668595 2.762360 2.159369 1.090500 2.156218 36 H 7.948873 5.591271 5.831098 4.937205 5.689531 37 H 8.607108 6.406987 6.778251 6.291653 7.028660 38 H 10.224500 8.199156 8.518524 8.249817 8.826496 39 H 9.038433 7.190151 6.928430 7.044332 7.142427 40 H 7.165157 5.052330 4.618348 4.582878 4.722945 41 H 4.418977 3.873237 2.715399 3.788726 3.673375 42 H 5.406045 6.148912 5.411207 6.114257 6.043648 43 H 4.481830 5.046276 4.675652 5.087307 5.452037 44 H 2.665233 1.087372 2.178333 2.673546 4.141049 45 H 3.283863 1.087796 2.157253 2.833825 4.199339 46 H 6.142487 4.161612 2.760313 2.154086 1.087936 47 H 6.760156 4.691460 3.500070 2.167308 1.088795 48 H 5.807280 4.235981 2.801822 2.164201 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222529 1.366979 0.000000 19 C 7.718650 6.598842 5.687402 0.000000 20 C 3.585557 2.530008 1.466034 4.221478 0.000000 21 C 4.709608 3.022212 2.496050 3.710359 1.397612 22 C 5.960958 4.396467 3.763630 2.447624 2.416314 23 C 6.306993 5.195593 4.259284 1.428133 2.793348 24 C 5.522067 4.930388 3.751824 2.449274 2.415918 25 C 4.142015 3.752923 2.477639 3.712914 1.397102 26 C 3.835464 6.193565 5.732081 10.294040 6.750889 27 C 4.835448 7.200586 6.552141 10.588635 7.394013 28 C 6.077630 8.476376 7.895262 11.935656 8.770062 29 C 6.520198 8.906973 8.515499 12.944993 9.535650 30 C 5.821449 8.120873 7.908254 12.713353 9.053178 31 C 4.491719 6.768324 6.556202 11.450751 7.717589 32 H 7.019748 8.422499 7.637379 9.956650 7.914683 33 H 5.498887 7.237778 7.041624 11.446253 8.022404 34 H 2.529510 4.275989 3.264100 7.120434 3.851880 35 H 2.116096 4.252496 4.323023 9.779635 5.689180 36 H 3.481329 1.075995 2.203988 6.591122 2.927953 37 H 4.814715 2.731839 2.718727 4.574221 2.152966 38 H 6.848465 5.060167 4.636389 2.663075 3.397053 39 H 6.161830 5.866963 4.619033 2.666444 3.396343 40 H 3.756421 4.016544 2.671388 4.586367 2.141193 41 H 4.860416 7.124725 6.299077 9.863559 6.960327 42 H 7.577951 9.966681 9.588016 13.969989 10.605044 43 H 6.462037 8.660952 8.591106 13.577630 9.806500 44 H 3.060626 4.679197 4.609108 9.551223 5.750744 45 H 2.612806 3.914386 3.434830 7.857931 4.297168 46 H 2.746462 4.795056 4.156551 8.493036 5.033098 47 H 2.700476 4.527357 4.398638 9.380655 5.563072 48 H 3.426831 5.714409 5.382098 10.168028 6.486036 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778974 2.417167 1.396740 0.000000 25 C 2.406672 2.780409 2.406073 1.382412 0.000000 26 C 8.006723 9.053884 9.029181 7.937192 6.724617 27 C 8.714688 9.636452 9.416470 8.208630 7.112115 28 C 10.091501 11.018826 10.782709 9.556802 8.478922 29 C 10.813083 11.837573 11.731378 10.566196 9.410990 30 C 10.258642 11.376345 11.430779 10.364185 9.128707 31 C 8.899570 10.035887 10.144019 9.126292 7.864559 32 H 8.766265 9.322865 9.097402 8.271932 7.647260 33 H 8.957838 10.007887 10.220087 9.409906 8.288865 34 H 5.171698 6.047442 5.879117 4.757002 3.587496 35 H 6.790280 8.055149 8.380820 7.520630 6.149028 36 H 2.920002 4.238624 5.259843 5.269700 4.275343 37 H 1.081305 2.128749 3.380928 3.860035 3.390231 38 H 2.142265 1.080352 2.148092 3.394235 3.860712 39 H 3.859345 3.394561 2.147282 1.080392 2.142605 40 H 3.382822 3.860282 3.387267 2.139817 1.079921 41 H 8.304909 9.114477 8.760772 7.496210 6.497237 42 H 11.888734 12.904869 12.773531 11.588948 10.452458 43 H 10.959330 12.127339 12.268043 11.252429 9.987121 44 H 6.678134 7.855382 8.218736 7.485489 6.241670 45 H 5.251069 6.310033 6.565138 5.828635 4.665781 46 H 6.391695 7.365632 7.231965 6.067448 4.845345 47 H 6.770613 7.910681 8.043962 7.063647 5.761059 48 H 7.795472 8.883888 8.868152 7.746165 6.474207 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398949 1.382761 0.000000 29 C 2.815015 2.423800 1.382614 0.000000 30 C 2.436439 2.783106 2.378411 1.387517 0.000000 31 C 1.389481 2.373345 2.712970 2.384862 1.379960 32 H 5.219369 5.217133 5.837612 6.421818 6.416979 33 H 3.299383 4.156691 4.572620 4.310270 3.475550 34 H 3.183475 3.589378 4.971599 5.853340 5.616093 35 H 2.703289 3.936470 4.873824 4.939476 4.025480 36 H 7.237589 8.269563 9.538235 9.933432 9.099168 37 H 8.289540 9.135583 10.493420 11.097924 10.420008 38 H 10.022327 10.652036 12.034721 12.820204 12.310193 39 H 8.176195 8.266800 9.568473 10.673081 10.610331 40 H 5.920992 6.188276 7.535693 8.523133 8.337552 41 H 2.139496 1.078134 2.143340 3.396527 3.861138 42 H 3.894343 3.393707 2.137986 1.079633 2.159454 43 H 3.399036 3.862459 3.373382 2.160337 1.079988 44 H 2.875960 4.168952 5.145544 5.204548 4.236074 45 H 3.446107 4.434936 5.672218 6.126191 5.453395 46 H 3.356497 3.618696 4.725484 5.487697 5.321980 47 H 3.999989 4.622979 5.535516 5.919154 5.450344 48 H 2.664990 3.048449 3.806731 4.220490 3.951953 31 32 33 34 35 31 C 0.000000 32 H 5.841964 0.000000 33 H 2.878365 4.148061 0.000000 34 H 4.418761 5.252784 5.157642 0.000000 35 H 2.790487 7.032589 4.431210 3.528536 0.000000 36 H 7.750812 9.266429 8.091007 5.310210 5.194033 37 H 9.043844 9.167018 9.002323 5.702540 6.803461 38 H 10.955926 10.101636 10.795741 7.067867 8.924641 39 H 9.443247 8.329439 9.800311 5.026415 8.055893 40 H 7.130349 7.186388 7.784540 2.795019 5.600123 41 H 3.357009 5.088554 4.841954 3.146016 4.416500 42 H 3.376707 7.120299 5.082467 6.901691 5.938023 43 H 2.127789 7.110502 3.742478 6.533531 4.513916 44 H 2.948571 5.147004 2.581266 3.520569 2.464787 45 H 4.132137 4.646124 3.732529 2.361570 3.245284 46 H 4.347526 7.416424 6.336829 2.607598 3.053051 47 H 4.501489 8.586360 6.694001 3.903243 2.518047 48 H 3.199118 7.636089 5.733046 3.698656 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297239 0.000000 38 H 4.700291 2.456132 0.000000 39 H 6.281185 4.940362 4.283838 0.000000 40 H 4.740923 4.280250 4.940605 2.472531 0.000000 41 H 8.198177 8.838698 10.154456 7.449975 5.522523 42 H 10.988273 12.176685 13.892004 11.657825 9.544968 43 H 9.585906 11.034406 13.026442 11.553155 9.242374 44 H 5.546373 6.652890 8.645569 8.045652 5.849626 45 H 4.817973 5.401947 7.141811 6.379015 4.345921 46 H 5.810431 6.835986 8.392476 6.285689 3.954011 47 H 5.427336 6.972952 8.846563 7.466531 5.083625 48 H 6.717019 8.086093 9.876452 7.999803 5.623615 41 42 43 44 45 41 H 0.000000 42 H 4.275468 0.000000 43 H 4.940520 2.521886 0.000000 44 H 4.625700 6.213773 4.689141 0.000000 45 H 4.473050 7.183192 6.118091 1.769812 0.000000 46 H 3.387643 6.440880 6.184020 4.647803 4.310893 47 H 4.739948 6.824303 6.074718 4.784558 4.893290 48 H 3.332815 5.111140 4.706354 4.428228 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395136 0.0704349 0.0655757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3143559381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2745533044 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000023 -0.000036 0.000035 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000013 -0.000035 0.000039 Rot= 1.000000 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001999 -0.000001583 -0.000002656 2 9 0.000001041 -0.000001354 0.000001025 3 9 0.000003629 0.000001023 0.000000293 4 8 0.000002553 0.000001148 0.000001308 5 7 -0.000004600 0.000003791 0.000002282 6 7 0.000001874 -0.000001025 0.000002586 7 7 -0.000004587 -0.000000738 0.000000105 8 7 -0.000002912 -0.000004072 0.000001747 9 7 -0.000002348 -0.000002733 0.000000232 10 6 -0.000006037 0.000001124 0.000002011 11 6 0.000004488 0.000002084 -0.000000744 12 6 -0.000000008 -0.000000486 -0.000000433 13 6 -0.000001205 -0.000000435 -0.000003189 14 6 0.000001213 0.000000491 -0.000002414 15 6 -0.000000116 0.000002840 -0.000001612 16 6 -0.000001455 0.000002498 -0.000001012 17 6 -0.000001305 -0.000002138 -0.000002740 18 6 0.000000891 0.000000723 0.000001093 19 6 0.000002809 0.000005266 0.000004085 20 6 0.000000086 -0.000000705 -0.000001730 21 6 -0.000000881 -0.000001646 -0.000000458 22 6 -0.000001907 -0.000000166 -0.000000227 23 6 -0.000002752 -0.000002135 -0.000001679 24 6 -0.000000951 0.000000055 0.000000800 25 6 -0.000002995 0.000002121 0.000000798 26 6 -0.000000342 -0.000001514 0.000002585 27 6 0.000000718 0.000000464 0.000003505 28 6 -0.000000647 0.000003424 -0.000000154 29 6 0.000002551 0.000001134 0.000000237 30 6 0.000001125 -0.000000851 0.000001810 31 6 0.000002093 -0.000001518 -0.000003321 32 1 0.000000854 0.000002113 0.000003032 33 1 -0.000001708 0.000001296 0.000001267 34 1 0.000001083 0.000000092 -0.000003855 35 1 0.000001396 -0.000002032 -0.000000469 36 1 -0.000001362 -0.000002914 -0.000001190 37 1 -0.000002263 -0.000001083 -0.000000448 38 1 -0.000001960 -0.000001015 0.000001136 39 1 0.000001469 -0.000000194 -0.000000034 40 1 0.000001221 -0.000000116 -0.000001797 41 1 0.000002643 0.000000020 0.000001225 42 1 0.000001821 0.000000900 0.000000112 43 1 0.000000368 0.000000565 -0.000000233 44 1 -0.000002309 0.000001340 -0.000000452 45 1 -0.000000301 -0.000000778 0.000000475 46 1 0.000003365 -0.000001114 -0.000000469 47 1 0.000001321 -0.000001398 -0.000001128 48 1 0.000002340 -0.000000771 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006037 RMS 0.000001971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005817 RMS 0.000001283 Search for a local minimum. Step number 84 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= 1.01D-09 DEPred=-4.54D-10 R=-2.23D+00 Trust test=-2.23D+00 RLast= 4.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00075 0.00241 0.00303 0.00325 0.00666 Eigenvalues --- 0.00727 0.00810 0.01005 0.01490 0.01596 Eigenvalues --- 0.01764 0.01784 0.01872 0.01996 0.02067 Eigenvalues --- 0.02112 0.02146 0.02156 0.02162 0.02195 Eigenvalues --- 0.02201 0.02219 0.02255 0.02264 0.02285 Eigenvalues --- 0.02310 0.02340 0.02427 0.02498 0.02548 Eigenvalues --- 0.02578 0.03539 0.03741 0.04452 0.04633 Eigenvalues --- 0.04794 0.04896 0.05218 0.05503 0.05588 Eigenvalues --- 0.05710 0.05770 0.05849 0.06740 0.07135 Eigenvalues --- 0.08158 0.08483 0.08878 0.09160 0.12218 Eigenvalues --- 0.13579 0.14017 0.14762 0.15258 0.15391 Eigenvalues --- 0.15662 0.15782 0.15898 0.15952 0.15977 Eigenvalues --- 0.16014 0.16044 0.16094 0.16696 0.17488 Eigenvalues --- 0.18264 0.19216 0.20243 0.20859 0.21678 Eigenvalues --- 0.22011 0.22377 0.22475 0.22659 0.23175 Eigenvalues --- 0.23613 0.23780 0.24313 0.24837 0.25157 Eigenvalues --- 0.25296 0.25388 0.26303 0.26552 0.27067 Eigenvalues --- 0.28595 0.28665 0.29516 0.30656 0.31796 Eigenvalues --- 0.32916 0.35074 0.36105 0.36295 0.37370 Eigenvalues --- 0.38532 0.38990 0.40021 0.41179 0.41477 Eigenvalues --- 0.42739 0.43487 0.43524 0.45331 0.45943 Eigenvalues --- 0.46287 0.46546 0.46997 0.47025 0.47453 Eigenvalues --- 0.48186 0.48298 0.48882 0.49519 0.50003 Eigenvalues --- 0.50303 0.50584 0.51620 0.52802 0.52944 Eigenvalues --- 0.53416 0.54537 0.56107 0.56390 0.59136 Eigenvalues --- 0.60820 0.61595 0.62021 0.62717 0.63209 Eigenvalues --- 0.64640 0.65365 0.66689 0.67636 0.68582 Eigenvalues --- 0.75627 0.78387 1.39917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.58712849D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64769 0.35231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64682 0.00000 0.00000 0.00001 0.00001 2.64683 R6 1.83138 -0.00000 -0.00001 0.00000 -0.00000 1.83137 R7 2.54716 0.00000 0.00001 0.00001 0.00001 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71737 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48333 -0.00000 -0.00001 -0.00000 -0.00001 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03509 0.00000 0.00000 0.00001 0.00001 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03634 R18 2.92364 0.00000 0.00000 0.00002 0.00002 2.92366 R19 2.05483 0.00000 0.00000 0.00001 0.00001 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 -0.00000 -0.00001 -0.00001 2.95114 R22 2.86663 -0.00001 -0.00000 -0.00001 -0.00001 2.86662 R23 2.88938 -0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00001 0.00001 2.83258 R25 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05590 0.00000 0.00000 0.00001 0.00001 2.05591 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58321 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69878 0.00000 0.00000 0.00000 0.00001 2.69879 R33 2.64110 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04338 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00001 2.04158 R39 2.63946 0.00000 0.00000 -0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00001 0.00001 2.04165 R42 2.04075 0.00000 0.00000 0.00001 0.00001 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62574 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61304 0.00000 0.00000 0.00001 0.00001 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00001 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60775 -0.00000 -0.00000 -0.00001 -0.00001 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04089 A1 1.56067 0.00000 0.00000 -0.00000 0.00000 1.56067 A2 1.86473 0.00000 0.00000 0.00001 0.00001 1.86474 A3 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A4 2.11968 -0.00000 -0.00001 -0.00001 -0.00001 2.11967 A5 2.24490 0.00000 0.00001 0.00000 0.00001 2.24491 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 0.00001 0.00001 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 -0.00000 0.00000 -0.00000 2.13674 A14 2.21825 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97404 0.00000 0.00000 0.00001 0.00001 1.97405 A16 1.88671 -0.00000 -0.00000 0.00000 -0.00000 1.88671 A17 1.87852 -0.00000 -0.00000 -0.00001 -0.00001 1.87851 A18 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A19 1.89645 -0.00000 -0.00000 -0.00001 -0.00001 1.89644 A20 1.90079 0.00000 0.00000 0.00001 0.00001 1.90080 A21 1.92039 0.00000 -0.00000 0.00000 -0.00000 1.92038 A22 1.92717 0.00000 0.00001 0.00001 0.00002 1.92719 A23 1.86252 -0.00000 -0.00000 -0.00000 -0.00001 1.86251 A24 1.90328 -0.00000 -0.00000 -0.00000 -0.00000 1.90328 A25 1.93790 0.00000 0.00000 0.00001 0.00002 1.93792 A26 1.91250 -0.00000 0.00000 -0.00002 -0.00002 1.91248 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91926 0.00000 0.00000 0.00002 0.00002 1.91928 A29 1.87950 -0.00000 -0.00000 -0.00001 -0.00001 1.87949 A30 1.91684 -0.00000 -0.00000 0.00001 0.00001 1.91685 A31 1.91403 0.00000 -0.00000 -0.00001 -0.00001 1.91402 A32 1.89515 -0.00000 -0.00000 -0.00001 -0.00001 1.89513 A33 1.91372 -0.00000 -0.00000 -0.00001 -0.00001 1.91372 A34 1.93112 -0.00000 -0.00000 0.00000 -0.00000 1.93112 A35 1.92707 0.00000 0.00000 0.00001 0.00001 1.92708 A36 1.90100 -0.00000 -0.00000 -0.00000 -0.00000 1.90100 A37 1.89442 -0.00000 -0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 -0.00000 -0.00000 0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15598 A42 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A43 2.11097 0.00000 0.00000 0.00000 0.00001 2.11098 A44 2.24270 -0.00000 -0.00000 -0.00001 -0.00001 2.24269 A45 1.99028 -0.00000 -0.00000 -0.00001 -0.00001 1.99027 A46 2.08533 -0.00000 -0.00000 0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00001 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 -0.00000 0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 -0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00001 2.10305 A56 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A58 2.09838 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 -0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09774 -0.00000 -0.00000 -0.00000 -0.00001 2.09773 A66 2.10059 0.00000 0.00000 0.00001 0.00001 2.10060 A67 2.13659 -0.00000 -0.00000 -0.00000 -0.00001 2.13658 A68 2.04600 0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09020 -0.00000 -0.00000 -0.00000 -0.00001 2.09019 A70 2.08739 0.00000 0.00000 0.00000 0.00001 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07185 -0.00000 -0.00000 -0.00000 -0.00001 2.07184 A73 2.07433 0.00000 0.00000 -0.00000 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-0.00001 0.00620 D116 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D117 -0.00627 0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 -0.00000 -0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 -0.00000 0.00000 0.00000 -3.13916 D120 -0.00295 -0.00000 -0.00000 -0.00000 -0.00000 -0.00295 D121 3.11710 -0.00000 -0.00000 -0.00001 -0.00001 3.11709 D122 0.00082 0.00000 0.00000 0.00002 0.00002 0.00083 D123 -0.01925 -0.00000 0.00000 -0.00001 -0.00001 -0.01925 D124 -3.13553 0.00000 0.00000 0.00002 0.00002 -3.13551 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.526247D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905053 8.064146 6.675647 2 9 0 -1.752050 11.004255 3.035879 3 9 0 2.296231 9.258700 -0.100078 4 8 0 1.182290 8.323095 4.443763 5 7 0 1.088922 11.261531 5.002168 6 7 0 2.345426 11.046986 5.440367 7 7 0 2.230269 12.965929 4.247777 8 7 0 -0.469183 7.321303 6.504825 9 7 0 3.560827 4.031974 12.060194 10 6 0 2.985890 12.095703 4.963119 11 6 0 1.043448 12.403324 4.290515 12 6 0 0.041233 10.303155 5.229388 13 6 0 0.060701 9.131450 4.219262 14 6 0 -1.251250 8.299412 4.378412 15 6 0 -1.236411 7.071019 3.468106 16 6 0 -1.416662 7.872534 5.805728 17 6 0 -2.172820 7.350794 8.051001 18 6 0 -0.872612 7.022459 7.785889 19 6 0 2.813080 4.542667 11.337352 20 6 0 0.073892 6.393677 8.712180 21 6 0 -0.174421 6.353232 10.086963 22 6 0 0.717497 5.746384 10.949448 23 6 0 1.888272 5.170175 10.448230 24 6 0 2.150262 5.213729 9.076972 25 6 0 1.249553 5.820211 8.221418 26 6 0 0.169069 9.642180 2.794992 27 6 0 1.207052 9.216960 1.972959 28 6 0 1.289238 9.683973 0.674042 29 6 0 0.369449 10.570361 0.144963 30 6 0 -0.666694 11.007066 0.957921 31 6 0 -0.744662 10.537925 2.253337 32 1 0 4.037310 12.242145 5.144355 33 1 0 0.133848 12.770101 3.844099 34 1 0 1.064424 7.914955 5.314810 35 1 0 -2.087818 8.945253 4.109661 36 1 0 -2.732650 7.191651 8.956006 37 1 0 -1.064169 6.817000 10.490070 38 1 0 0.522079 5.721035 12.011680 39 1 0 3.056871 4.769918 8.691811 40 1 0 1.444533 5.849862 7.159655 41 1 0 1.945664 8.532783 2.358621 42 1 0 0.472435 10.911527 -0.874159 43 1 0 -1.409185 11.707184 0.604481 44 1 0 -0.910955 10.826201 5.183058 45 1 0 0.174147 9.901066 6.231367 46 1 0 -0.369860 6.455066 3.698984 47 1 0 -2.138639 6.478008 3.608828 48 1 0 -1.178179 7.372944 2.423899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818876 0.000000 3 F 8.625008 5.410154 0.000000 4 O 4.664196 4.216765 4.771028 0.000000 5 N 5.382903 3.464622 5.612650 2.992481 0.000000 6 N 6.163666 4.751073 5.822106 3.125010 1.347905 7 N 7.502904 4.601709 5.714170 4.763673 2.185578 8 N 2.552343 5.219528 7.417936 2.824699 4.495672 9 N 9.330561 12.580844 13.296243 9.059867 10.401564 10 C 7.340941 5.230066 5.844671 4.213701 2.072644 11 C 6.333086 3.368429 5.543954 4.085466 1.346183 12 C 3.973088 2.918714 5.880400 2.416579 1.437973 13 C 3.996081 2.862492 4.865232 1.400642 2.491471 14 C 2.840370 3.060943 5.793248 2.434532 3.826176 15 C 3.749531 3.990370 5.476992 2.893046 5.031989 16 C 1.734584 4.194309 7.112354 2.968586 4.290567 17 C 1.713661 6.219025 9.489606 5.021384 5.935336 18 C 2.539403 6.260249 8.788107 4.133290 5.437505 19 C 8.174922 11.467650 12.382363 8.029489 9.394169 20 C 3.976436 7.537366 9.529063 4.813583 6.204069 21 C 4.692617 8.592945 10.877576 6.129170 7.179316 22 C 6.063025 9.816743 11.701316 7.012803 8.119418 23 C 6.751549 10.110954 11.320303 6.818573 8.209943 24 C 6.280721 9.233257 10.030023 5.663193 7.369286 25 C 4.968441 7.922989 9.064549 4.532067 6.324345 26 C 5.196143 2.367271 3.612935 2.342018 2.887915 27 C 6.352453 3.616698 2.342122 2.627638 3.656547 28 C 7.499011 4.070731 1.339460 4.009267 4.611019 29 C 7.723555 3.611983 2.343712 4.918394 4.958609 30 C 6.809069 2.344337 3.599314 4.772162 4.416206 31 C 5.508511 1.358185 4.052407 3.662865 3.382560 32 H 8.246025 6.284484 6.279839 4.899073 3.110436 33 H 6.276830 2.707036 5.706345 4.608112 2.128162 34 H 4.198915 4.761284 5.713494 0.969120 3.361237 35 H 2.833462 2.346324 6.086053 3.345491 4.031550 36 H 2.447654 7.109531 10.562906 6.080071 6.841139 37 H 4.415207 8.577369 11.375650 6.623649 7.382867 38 H 6.760818 10.660633 12.741953 8.029942 8.952747 39 H 7.103618 9.694444 9.900761 5.846797 7.721874 40 H 4.904713 7.334264 8.065314 3.682624 5.836726 41 H 6.510437 4.498882 2.587480 2.230365 3.894665 42 H 8.747260 4.499480 2.580169 5.956859 5.918934 43 H 7.236602 2.554088 4.496841 5.736540 5.077283 44 H 3.719300 2.312903 6.376098 3.345709 2.054688 45 H 3.612912 3.890810 6.708433 2.588797 2.049051 46 H 4.228104 4.800550 5.422294 2.540353 5.189262 47 H 3.536750 4.578715 6.415318 3.889734 5.936383 48 H 4.640821 3.726965 4.690208 3.248761 5.187324 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789134 6.651550 0.000000 9 N 9.721610 11.942353 7.610702 0.000000 10 C 1.318244 1.356455 6.091739 10.757451 0.000000 11 C 2.203851 1.314114 5.746143 11.695496 2.078487 12 C 2.430452 3.584104 3.283094 9.918425 3.457619 13 C 3.221854 4.405799 2.963310 9.986779 4.230467 14 C 4.648976 5.823609 2.467784 10.018826 5.719008 15 C 5.703304 6.883003 3.142124 10.299187 6.731296 16 C 4.935984 6.455230 1.300118 8.868125 6.158539 17 C 6.394669 8.085880 2.300850 7.743572 7.659078 18 C 5.661631 7.580960 1.375932 6.846025 6.970931 19 C 8.792002 11.025112 6.468956 1.158634 9.884790 20 C 6.125186 8.232579 2.455165 5.380107 7.419453 21 C 7.069074 9.143653 3.722332 4.820162 8.319695 22 C 7.816426 9.966078 4.862433 3.501069 9.016407 23 C 7.734636 9.966763 5.073006 2.586768 8.902480 24 C 6.876763 9.133681 4.233120 3.505118 8.061242 25 C 6.021160 8.234860 2.855525 4.824518 7.281015 26 C 3.702434 4.172102 4.422296 11.349996 4.319147 27 C 4.082623 4.502948 5.190481 11.583464 4.515804 28 C 5.068648 4.942505 6.532403 12.913159 5.204926 29 C 5.672121 5.102399 7.190795 13.960950 5.690963 30 C 5.400627 4.801321 6.662733 13.776223 5.528843 31 C 4.468215 4.327033 5.338323 12.531523 4.866889 32 H 2.092487 2.143155 6.809849 10.745360 1.076929 33 H 3.226185 2.143895 6.093645 12.474104 3.137062 34 H 3.386199 5.292456 2.029904 8.173725 4.614582 35 H 5.083474 5.901761 3.315721 10.920553 6.032929 36 H 7.280809 8.952111 3.338919 7.695934 8.526112 37 H 7.417386 9.361030 4.060850 5.622476 8.649559 38 H 8.652890 10.755678 5.819700 3.476962 9.817789 39 H 7.104902 9.359878 4.870886 3.484901 8.220421 40 H 5.547761 7.728831 2.501249 5.639034 6.797873 41 H 3.997272 4.827286 4.948755 10.816033 4.534300 42 H 6.587843 5.791785 8.259889 14.972104 6.464792 43 H 6.157821 5.301289 7.411722 14.657532 6.202044 44 H 3.273984 3.914138 3.771808 10.651449 4.104316 45 H 2.579392 4.189947 2.672794 8.938180 3.785602 46 H 5.611677 7.032296 2.938193 9.551519 6.684002 47 H 6.658598 7.847849 3.447467 10.482966 7.723561 48 H 5.917216 6.798936 4.142379 11.246264 6.789076 11 12 13 14 15 11 C 0.000000 12 C 2.509308 0.000000 13 C 3.417021 1.547135 0.000000 14 C 4.702707 2.531730 1.561676 0.000000 15 C 5.857268 3.896305 2.547962 1.528996 0.000000 16 C 5.373646 2.892325 2.506860 1.498939 2.477780 17 C 7.072036 4.645425 4.779287 3.903470 4.685943 18 C 6.696465 4.258378 4.247323 3.658534 4.333354 19 C 10.704179 8.841582 8.905039 8.891499 9.204128 20 C 7.523764 5.235926 5.261358 4.916235 5.447568 21 C 8.466737 6.264538 6.496437 6.126559 6.741832 22 C 9.421385 7.344425 7.562107 7.319319 7.844928 23 C 9.536752 7.549526 7.604719 7.516076 7.880290 24 C 8.707783 6.719685 6.581197 6.570250 6.810173 25 C 7.670193 5.523502 5.328689 5.212403 5.508041 26 C 3.259608 2.525770 1.516949 2.515463 3.006548 27 C 3.943444 3.625367 2.523353 3.559683 3.579251 28 C 4.531463 4.763620 3.792514 4.700366 4.584018 29 C 4.582535 5.102010 4.331940 5.070105 5.086007 30 C 3.997537 4.386580 3.831890 4.401461 4.702986 31 C 3.290463 3.087010 2.547870 3.127861 3.706335 32 H 3.117408 4.442470 5.132800 6.640834 7.573803 33 H 1.077582 2.830800 3.658672 4.710738 5.873544 34 H 4.603811 2.599561 1.920298 2.527250 3.068613 35 H 4.668596 2.762344 2.159356 1.090498 2.156210 36 H 7.949042 5.591384 5.831156 4.937210 5.689493 37 H 8.607180 6.407025 6.778278 6.291654 7.028668 38 H 10.224540 8.199178 8.518543 8.249818 8.826517 39 H 9.038483 7.190213 6.928470 7.044334 7.142439 40 H 7.165242 5.052425 4.618411 4.582886 4.722945 41 H 4.418970 3.873290 2.715413 3.788703 3.673324 42 H 5.406049 6.148930 5.411204 6.114224 6.043585 43 H 4.481837 5.046264 4.675641 5.087280 5.451994 44 H 2.665266 1.087376 2.178348 2.673559 4.141060 45 H 3.283883 1.087797 2.157254 2.833812 4.199339 46 H 6.142404 4.161601 2.760272 2.154085 1.087940 47 H 6.760159 4.691461 3.500069 2.167310 1.088797 48 H 5.807289 4.236021 2.801873 2.164210 1.088540 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222534 1.366978 0.000000 19 C 7.718652 6.598855 5.687406 0.000000 20 C 3.585558 2.530009 1.466032 4.221483 0.000000 21 C 4.709608 3.022229 2.496052 3.710362 1.397613 22 C 5.960956 4.396483 3.763631 2.447626 2.416317 23 C 6.306992 5.195602 4.259283 1.428137 2.793350 24 C 5.522067 4.930386 3.751822 2.449279 2.415919 25 C 4.142015 3.752915 2.477634 3.712921 1.397100 26 C 3.835457 6.193588 5.732111 10.294064 6.750922 27 C 4.835439 7.200605 6.552175 10.588683 7.394057 28 C 6.077615 8.476384 7.895291 11.935715 8.770106 29 C 6.520179 8.906974 8.515520 12.945038 9.535683 30 C 5.821424 8.120870 7.908265 12.713374 9.053196 31 C 4.491701 6.768334 6.556219 11.450763 7.717608 32 H 7.019738 8.422566 7.637419 9.956601 7.914710 33 H 5.498930 7.237930 7.041737 11.446300 8.022505 34 H 2.529543 4.276070 3.264183 7.120473 3.851956 35 H 2.116086 4.252492 4.323022 9.779626 5.689175 36 H 3.481333 1.075997 2.203983 6.591134 2.927951 37 H 4.814713 2.731868 2.718732 4.574225 2.152970 38 H 6.848467 5.060195 4.636397 2.663072 3.397061 39 H 6.161834 5.866961 4.619034 2.666451 3.396347 40 H 3.756428 4.016533 2.671387 4.586375 2.141197 41 H 4.860423 7.124760 6.299127 9.863623 6.960389 42 H 7.577932 9.966678 9.588036 13.970039 10.605079 43 H 6.462010 8.660943 8.591111 13.577642 9.806511 44 H 3.060654 4.679301 4.609193 9.551260 5.750817 45 H 2.612811 3.914487 3.434913 7.857957 4.297238 46 H 2.746522 4.795107 4.156620 8.493118 5.033172 47 H 2.700431 4.527232 4.398533 9.380573 5.562967 48 H 3.426841 5.714375 5.382114 10.168101 6.486072 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406672 2.780410 2.406075 1.382414 0.000000 26 C 8.006748 9.053903 9.029205 7.937228 6.724656 27 C 8.714727 9.636489 9.416515 8.208685 7.112169 28 C 10.091541 11.018868 10.782762 9.556865 8.478981 29 C 10.813109 11.837601 11.731417 10.566248 9.411038 30 C 10.258650 11.376352 11.430797 10.364217 9.128738 31 C 8.899580 10.035892 10.144030 9.126316 7.864586 32 H 8.766262 9.322831 9.097374 8.271944 7.647296 33 H 8.957934 10.007958 10.220148 9.409976 8.288950 34 H 5.171766 6.047496 5.879162 4.757051 3.587562 35 H 6.790272 8.055138 8.380809 7.520623 6.149023 36 H 2.920025 4.238647 5.259850 5.269691 4.275326 37 H 1.081308 2.128750 3.380930 3.860037 3.390233 38 H 2.142271 1.080355 2.148094 3.394237 3.860717 39 H 3.859350 3.394566 2.147285 1.080396 2.142611 40 H 3.382828 3.860288 3.387271 2.139819 1.079925 41 H 8.304967 9.114534 8.760833 7.496281 6.497308 42 H 11.888762 12.904900 12.773575 11.589004 10.452509 43 H 10.959330 12.127336 12.268052 11.252455 9.987146 44 H 6.678190 7.855422 8.218780 7.485550 6.241744 45 H 5.251118 6.310063 6.565172 5.828690 4.665853 46 H 6.391779 7.365719 7.232042 6.067511 4.845405 47 H 6.770520 7.910594 8.043871 7.063546 5.760949 48 H 7.795505 8.883934 8.868213 7.746233 6.474264 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398948 1.382766 0.000000 29 C 2.815018 2.423808 1.382614 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384855 1.379955 32 H 5.219445 5.217265 5.837794 6.421992 6.417110 33 H 3.299357 4.156651 4.572568 4.310218 3.475513 34 H 3.183466 3.589363 4.971588 5.853332 5.616084 35 H 2.703258 3.936431 4.873776 4.939430 4.025436 36 H 7.237622 8.269587 9.538248 9.933438 9.099172 37 H 8.289557 9.135613 10.493448 11.097938 10.420005 38 H 10.022342 10.652070 12.034760 12.820228 12.310195 39 H 8.176235 8.266861 9.568547 10.673144 10.610373 40 H 5.921045 6.188340 7.535761 8.523193 8.337597 41 H 2.139502 1.078137 2.143347 3.396536 3.861146 42 H 3.894347 3.393715 2.137986 1.079634 2.159458 43 H 3.399039 3.862466 3.373382 2.160339 1.079990 44 H 2.875972 4.168974 5.145557 5.204545 4.236054 45 H 3.446117 4.434967 5.672250 6.126207 5.453392 46 H 3.356389 3.618545 4.725327 5.487558 5.321864 47 H 3.999979 4.622939 5.535478 5.919140 5.450349 48 H 2.664999 3.048453 3.806704 4.220447 3.951904 31 32 33 34 35 31 C 0.000000 32 H 5.842055 0.000000 33 H 2.878354 4.148062 0.000000 34 H 4.418753 5.252778 5.157655 0.000000 35 H 2.790450 7.032587 4.431229 3.528531 0.000000 36 H 7.750834 9.266528 8.091200 5.310297 5.194034 37 H 9.043846 9.167004 9.002421 5.702607 6.803450 38 H 10.955926 10.101578 10.795806 7.067920 8.924632 39 H 9.443279 8.329459 9.800373 5.026454 8.055889 40 H 7.130390 7.186460 7.784633 2.795093 5.600126 41 H 3.357012 5.088680 4.841920 3.146005 4.416475 42 H 3.376704 7.120491 5.082411 6.901683 5.937979 43 H 2.127789 7.110622 3.742442 6.533525 4.513878 44 H 2.948563 5.147011 2.581312 3.520630 2.464782 45 H 4.132133 4.646103 3.732564 2.361632 3.245258 46 H 4.347425 7.416368 6.336754 2.607555 3.053043 47 H 4.501494 8.586353 6.694026 3.903179 2.518078 48 H 3.199082 7.636185 5.733035 3.698704 2.478184 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700332 2.456139 0.000000 39 H 6.281174 4.940369 4.283844 0.000000 40 H 4.740900 4.280257 4.940614 2.472533 0.000000 41 H 8.198216 8.838748 10.154510 7.450050 5.522601 42 H 10.988275 12.176699 13.892031 11.657893 9.545029 43 H 9.585905 11.034393 13.026433 11.553192 9.242415 44 H 5.546500 6.652935 8.645599 8.045717 5.849718 45 H 4.818097 5.401985 7.141830 6.379072 4.346015 46 H 5.810475 6.836075 8.392573 6.285741 3.954053 47 H 5.427195 6.972868 8.846488 7.466432 5.083508 48 H 6.716969 8.086111 9.876499 7.999883 5.623680 41 42 43 44 45 41 H 0.000000 42 H 4.275475 0.000000 43 H 4.940530 2.521892 0.000000 44 H 4.625741 6.213769 4.689108 0.000000 45 H 4.473101 7.183210 6.118076 1.769823 0.000000 46 H 3.387496 6.440740 6.183922 4.647804 4.310896 47 H 4.739899 6.824293 6.074742 4.784578 4.893262 48 H 3.332848 5.111093 4.706302 4.428244 4.766235 46 47 48 46 H 0.000000 47 H 1.771224 0.000000 48 H 1.766840 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395123 0.0704344 0.0655753 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3082596974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2684572111 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000035 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000850 -0.000002812 -0.000001889 2 9 -0.000000955 -0.000000531 -0.000000546 3 9 0.000003257 0.000001827 0.000000713 4 8 0.000000231 0.000000904 0.000000911 5 7 0.000000025 0.000000853 0.000000474 6 7 -0.000002209 -0.000000154 0.000000157 7 7 -0.000000110 0.000000753 0.000000366 8 7 0.000001653 -0.000000369 -0.000000776 9 7 -0.000001864 0.000000885 0.000001294 10 6 -0.000000307 0.000002901 0.000003384 11 6 -0.000002690 0.000001377 0.000001227 12 6 -0.000002510 -0.000001728 -0.000000721 13 6 0.000001363 0.000000809 0.000000765 14 6 -0.000001495 0.000000016 -0.000000517 15 6 0.000001312 -0.000000305 -0.000000215 16 6 -0.000000008 -0.000002099 -0.000001682 17 6 -0.000002041 -0.000000562 -0.000000262 18 6 -0.000001020 -0.000000490 -0.000002335 19 6 0.000000074 -0.000000133 -0.000000513 20 6 -0.000000661 -0.000001436 0.000000080 21 6 -0.000002021 0.000000695 -0.000000488 22 6 -0.000000955 -0.000001363 0.000000837 23 6 -0.000001716 -0.000000060 0.000001214 24 6 0.000000972 0.000000069 0.000000041 25 6 0.000000179 -0.000000311 -0.000000994 26 6 0.000002057 0.000000248 0.000000438 27 6 0.000002044 0.000000882 0.000000528 28 6 0.000000757 0.000000806 0.000002025 29 6 0.000002875 0.000000725 -0.000000239 30 6 0.000000625 0.000001020 -0.000002337 31 6 0.000001130 0.000000647 0.000001389 32 1 -0.000002618 0.000001499 0.000002044 33 1 -0.000000255 -0.000000366 0.000000745 34 1 -0.000000012 0.000000983 -0.000001089 35 1 0.000000241 -0.000000859 -0.000000918 36 1 -0.000001091 -0.000001434 -0.000001867 37 1 -0.000001297 -0.000001885 -0.000001416 38 1 -0.000002150 -0.000000843 -0.000001266 39 1 -0.000000986 0.000001022 0.000000981 40 1 0.000000386 0.000000314 0.000000964 41 1 0.000000830 0.000001595 0.000000371 42 1 0.000001523 0.000000539 0.000000989 43 1 0.000001254 -0.000000682 0.000000497 44 1 0.000000365 -0.000001324 0.000000278 45 1 -0.000001313 -0.000000542 -0.000000356 46 1 0.000001172 -0.000000379 -0.000000929 47 1 0.000002700 -0.000000338 -0.000001631 48 1 0.000002412 -0.000000366 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002644 RMS 0.000000529 Search for a local minimum. Step number 85 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= -1.07D-09 DEPred=-1.53D-09 R= 7.01D-01 Trust test= 7.01D-01 RLast= 5.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00178 0.00258 0.00317 0.00359 0.00685 Eigenvalues --- 0.00735 0.00808 0.01051 0.01529 0.01601 Eigenvalues --- 0.01781 0.01834 0.01953 0.02010 0.02096 Eigenvalues --- 0.02141 0.02144 0.02159 0.02172 0.02196 Eigenvalues --- 0.02219 0.02239 0.02258 0.02272 0.02283 Eigenvalues --- 0.02312 0.02347 0.02427 0.02511 0.02555 Eigenvalues --- 0.02590 0.03656 0.03916 0.04619 0.04803 Eigenvalues --- 0.04832 0.04904 0.05225 0.05532 0.05591 Eigenvalues --- 0.05709 0.05732 0.05863 0.06984 0.07309 Eigenvalues --- 0.08170 0.08576 0.09008 0.09174 0.12301 Eigenvalues --- 0.13812 0.14225 0.14815 0.15388 0.15505 Eigenvalues --- 0.15668 0.15819 0.15898 0.15934 0.15982 Eigenvalues --- 0.16017 0.16045 0.16108 0.16697 0.17546 Eigenvalues --- 0.18459 0.19315 0.20500 0.20986 0.21806 Eigenvalues --- 0.22018 0.22394 0.22465 0.22766 0.23426 Eigenvalues --- 0.23586 0.23877 0.24329 0.24771 0.25121 Eigenvalues --- 0.25278 0.25552 0.26325 0.26724 0.27074 Eigenvalues --- 0.28626 0.28742 0.29777 0.31067 0.31982 Eigenvalues --- 0.33191 0.35287 0.36251 0.36461 0.37667 Eigenvalues --- 0.38460 0.38683 0.39996 0.41284 0.41608 Eigenvalues --- 0.43089 0.43492 0.43614 0.45364 0.45920 Eigenvalues --- 0.46298 0.46620 0.47023 0.47139 0.47562 Eigenvalues --- 0.48088 0.48306 0.48963 0.49527 0.50033 Eigenvalues --- 0.50264 0.50454 0.51532 0.52808 0.53043 Eigenvalues --- 0.53385 0.54576 0.55886 0.56335 0.59201 Eigenvalues --- 0.60742 0.61596 0.62090 0.62731 0.63197 Eigenvalues --- 0.64681 0.65328 0.66672 0.67691 0.68514 Eigenvalues --- 0.75716 0.78365 1.39753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.93322845D-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: 0.55851 0.44149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00001 -0.00001 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 -0.00001 0.00000 -0.00000 2.54717 R8 2.54392 0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71737 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00000 -0.00000 2.03510 R17 2.03634 -0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92366 -0.00000 -0.00001 0.00000 -0.00001 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 -0.00000 2.05564 R21 2.95114 0.00000 0.00001 0.00000 0.00001 2.95115 R22 2.86662 -0.00000 0.00001 -0.00001 -0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00001 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58321 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00001 0.00621 D116 3.13924 0.00000 0.00000 0.00001 0.00002 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 0.00000 3.12993 D119 -3.13916 -0.00000 -0.00000 -0.00001 -0.00001 -3.13917 D120 -0.00295 -0.00000 0.00000 -0.00001 -0.00001 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 0.00000 3.11709 D122 0.00083 -0.00000 -0.00001 -0.00001 -0.00001 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 0.00000 -0.01925 D124 -3.13551 -0.00000 -0.00001 -0.00000 -0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000447 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-3.621243D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064252 6.675676 2 9 0 -1.752083 11.004203 3.035857 3 9 0 2.296315 9.258792 -0.100033 4 8 0 1.182298 8.323104 4.443766 5 7 0 1.088870 11.261548 5.002158 6 7 0 2.345383 11.047025 5.440334 7 7 0 2.230172 12.965974 4.247759 8 7 0 -0.469176 7.321265 6.504808 9 7 0 3.560772 4.031872 12.060188 10 6 0 2.985819 12.095762 4.963091 11 6 0 1.043361 12.403346 4.290514 12 6 0 0.041208 10.303141 5.229385 13 6 0 0.060702 9.131442 4.219258 14 6 0 -1.251240 8.299382 4.378401 15 6 0 -1.236364 7.070975 3.468119 16 6 0 -1.416649 7.872521 5.805721 17 6 0 -2.172765 7.350923 8.051040 18 6 0 -0.872586 7.022494 7.785895 19 6 0 2.813048 4.542578 11.337332 20 6 0 0.073906 6.393682 8.712179 21 6 0 -0.174358 6.353323 10.086973 22 6 0 0.717543 5.746440 10.949453 23 6 0 1.888253 5.170114 10.448216 24 6 0 2.150195 5.213585 9.076946 25 6 0 1.249502 5.820099 8.221398 26 6 0 0.169081 9.642183 2.794995 27 6 0 1.207093 9.217000 1.972980 28 6 0 1.289289 9.684022 0.674069 29 6 0 0.369479 10.570380 0.144974 30 6 0 -0.666692 11.007050 0.957915 31 6 0 -0.744665 10.537908 2.253331 32 1 0 4.037238 12.242222 5.144310 33 1 0 0.133750 12.770104 3.844109 34 1 0 1.064418 7.914938 5.314798 35 1 0 -2.087819 8.945203 4.109634 36 1 0 -2.732577 7.191851 8.956068 37 1 0 -1.064054 6.817178 10.490090 38 1 0 0.522160 5.721154 12.011691 39 1 0 3.056750 4.769681 8.691771 40 1 0 1.444445 5.849688 7.159627 41 1 0 1.945715 8.532842 2.358650 42 1 0 0.472464 10.911543 -0.874147 43 1 0 -1.409203 11.707142 0.604468 44 1 0 -0.910994 10.826160 5.183069 45 1 0 0.174141 9.901050 6.231360 46 1 0 -0.369857 6.454991 3.699076 47 1 0 -2.138623 6.477998 3.608773 48 1 0 -1.178029 7.372882 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664163 4.216763 4.771022 0.000000 5 N 5.382783 3.464618 5.612602 2.992489 0.000000 6 N 6.163563 4.751060 5.822014 3.125006 1.347904 7 N 7.502775 4.601696 5.714094 4.763686 2.185579 8 N 2.552343 5.219530 7.417943 2.824702 4.495697 9 N 9.330554 12.580873 13.296259 9.059895 10.401650 10 C 7.340828 5.230052 5.844573 4.213708 2.072644 11 C 6.332952 3.368423 5.543917 4.085483 1.346184 12 C 3.972973 2.918723 5.880380 2.416575 1.437975 13 C 3.996031 2.862491 4.865229 1.400641 2.491468 14 C 2.840365 3.060935 5.793271 2.434532 3.826176 15 C 3.749582 3.990376 5.477049 2.893033 5.031987 16 C 1.734580 4.194292 7.112367 2.968580 4.290552 17 C 1.713660 6.218962 9.489606 5.021356 5.935228 18 C 2.539398 6.260222 8.788107 4.133275 5.437470 19 C 8.174918 11.467672 12.382367 8.029506 9.394242 20 C 3.976433 7.537358 9.529063 4.813580 6.204074 21 C 4.692613 8.592911 10.877548 6.129138 7.179259 22 C 6.063021 9.816726 11.701293 7.012785 8.119398 23 C 6.751544 10.110969 11.320307 6.818588 8.210002 24 C 6.280715 9.233298 10.030055 5.663240 7.369408 25 C 4.968436 7.923022 9.064581 4.532113 6.324451 26 C 5.196106 2.367273 3.612935 2.342014 2.887893 27 C 6.352438 3.616700 2.342122 2.627632 3.656511 28 C 7.498999 4.070732 1.339461 4.009260 4.610977 29 C 7.723532 3.611985 2.343712 4.918388 4.958576 30 C 6.809029 2.344339 3.599315 4.772158 4.416183 31 C 5.508462 1.358186 4.052409 3.662861 3.382537 32 H 8.245918 6.284465 6.279713 4.899074 3.110434 33 H 6.276688 2.707036 5.706334 4.608129 2.128161 34 H 4.198875 4.761282 5.713484 0.969119 3.361271 35 H 2.833448 2.346315 6.086071 3.345492 4.031551 36 H 2.447652 7.109451 10.562905 6.080037 6.841001 37 H 4.415204 8.577304 11.375599 6.623590 7.382744 38 H 6.760812 10.660599 12.741913 8.029907 8.952691 39 H 7.103610 9.694508 9.900817 5.846873 7.722055 40 H 4.904708 7.334322 8.065379 3.682717 5.836894 41 H 6.510430 4.498882 2.587479 2.230359 3.894632 42 H 8.747237 4.499481 2.580169 5.956852 5.918904 43 H 7.236547 2.554084 4.496844 5.736532 5.077263 44 H 3.719149 2.312930 6.376098 3.345704 2.054689 45 H 3.612803 3.890825 6.708401 2.588781 2.049054 46 H 4.228098 4.800597 5.422453 2.540392 5.189306 47 H 3.536867 4.578665 6.415351 3.889749 5.936378 48 H 4.640894 3.726997 4.690206 3.248672 5.187283 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789168 6.651578 0.000000 9 N 9.721729 11.942476 7.610705 0.000000 10 C 1.318245 1.356455 6.091773 10.757588 0.000000 11 C 2.203851 1.314115 5.746165 11.695588 2.078488 12 C 2.430450 3.584108 3.283105 9.918469 3.457620 13 C 3.221840 4.405797 2.963318 9.986806 4.230460 14 C 4.648972 5.823606 2.467781 10.018830 5.719007 15 C 5.703290 6.883003 3.142086 10.299141 6.731289 16 C 4.935976 6.455215 1.300120 8.868127 6.158531 17 C 6.394577 8.085765 2.300854 7.743566 7.658976 18 C 5.661610 7.580928 1.375931 6.846026 6.970908 19 C 8.792106 11.025216 6.468956 1.158634 9.884907 20 C 6.125208 8.232591 2.455165 5.380107 7.419476 21 C 7.069029 9.143595 3.722329 4.820157 8.319645 22 C 7.816422 9.966063 4.862432 3.501061 9.016402 23 C 7.734723 9.966846 5.073006 2.586768 8.902576 24 C 6.876923 9.133837 4.233121 3.505125 8.061417 25 C 6.021298 8.234989 2.855527 4.824524 7.281162 26 C 3.702390 4.172074 4.422301 11.350021 4.319109 27 C 4.082553 4.502901 5.190487 11.583485 4.515739 28 C 5.068570 4.942442 6.532407 12.913178 5.204845 29 C 5.672057 5.102342 7.190798 13.960973 5.690894 30 C 5.400581 4.801279 6.662736 13.776249 5.528794 31 C 4.468175 4.326997 5.338327 12.531549 4.866849 32 H 2.092486 2.143153 6.809885 10.745522 1.076927 33 H 3.226183 2.143894 6.093659 12.474179 3.137061 34 H 3.386237 5.292497 2.029898 8.173755 4.614626 35 H 5.083473 5.901756 3.315726 10.920564 6.032927 36 H 7.280688 8.951957 3.338923 7.695925 8.525975 37 H 7.417270 9.360892 4.060844 5.622468 8.649430 38 H 8.652848 10.755620 5.819696 3.476951 9.817740 39 H 7.105134 9.360111 4.870887 3.484915 8.220678 40 H 5.547969 7.729027 2.501254 5.639042 6.798091 41 H 3.997202 4.827247 4.948761 10.816052 4.534240 42 H 6.587781 5.791731 8.259889 14.972126 6.464726 43 H 6.157782 5.301253 7.411719 14.657556 6.202003 44 H 3.273982 3.914145 3.771801 10.651470 4.104318 45 H 2.579394 4.189952 2.672811 8.938219 3.785605 46 H 5.611709 7.032361 2.938100 9.551416 6.684055 47 H 6.658598 7.847834 3.447488 10.482989 7.723558 48 H 5.917141 6.798892 4.142323 11.246171 6.789010 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417024 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892304 2.506852 1.498937 2.477773 17 C 7.071916 4.645321 4.779244 3.903468 4.685978 18 C 6.696425 4.258334 4.247304 3.658529 4.333345 19 C 10.704257 8.841618 8.905058 8.891498 9.204078 20 C 7.523765 5.235914 5.261354 4.916232 5.447540 21 C 8.466673 6.264478 6.496405 6.126550 6.741818 22 C 9.421360 7.344395 7.562090 7.319313 7.844903 23 C 9.536813 7.549553 7.604734 7.516076 7.880245 24 C 8.707909 6.719757 6.581240 6.570254 6.810112 25 C 7.670299 5.523566 5.328730 5.212407 5.507984 26 C 3.259596 2.525762 1.516947 2.515473 3.006574 27 C 3.943421 3.625350 2.523350 3.559701 3.579294 28 C 4.531432 4.763603 3.792511 4.700382 4.584065 29 C 4.582508 5.102001 4.331937 5.070115 5.086045 30 C 3.997517 4.386578 3.831888 4.401465 4.703014 31 C 3.290442 3.087006 2.547867 3.127865 3.706359 32 H 3.117407 4.442468 5.132788 6.640829 7.573789 33 H 1.077581 2.830805 3.658679 4.710735 5.873555 34 H 4.603848 2.599571 1.920296 2.527234 3.068566 35 H 4.668593 2.762352 2.159362 1.090497 2.156212 36 H 7.948885 5.591258 5.831105 4.937207 5.689539 37 H 8.607045 6.406915 6.778217 6.291638 7.028668 38 H 10.224477 8.199122 8.518510 8.249807 8.826497 39 H 9.038675 7.190326 6.928538 7.044340 7.142361 40 H 7.165411 5.052539 4.618487 4.582896 4.722871 41 H 4.418953 3.873270 2.715411 3.788722 3.673363 42 H 5.406027 6.148922 5.411200 6.114230 6.043619 43 H 4.481819 5.046262 4.675634 5.087273 5.452010 44 H 2.665271 1.087374 2.178346 2.673549 4.141055 45 H 3.283887 1.087797 2.157248 2.833815 4.199327 46 H 6.142468 4.161620 2.760319 2.154089 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235992 2.801830 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718652 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396481 3.763632 2.447626 2.416316 23 C 6.306992 5.195599 4.259284 1.428137 2.793349 24 C 5.522068 4.930384 3.751823 2.449279 2.415918 25 C 4.142016 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193555 5.732096 10.294079 6.750918 27 C 4.835446 7.200590 6.552167 10.588692 7.394054 28 C 6.077621 8.476371 7.895284 11.935723 8.770103 29 C 6.520180 8.906952 8.515509 12.945049 9.535679 30 C 5.821420 8.120834 7.908248 12.713391 9.053191 31 C 4.491694 6.768291 6.556200 11.450780 7.717602 32 H 7.019731 8.422471 7.637401 9.956740 7.914740 33 H 5.498906 7.237803 7.041691 11.446362 8.022496 34 H 2.529525 4.276037 3.264164 7.120494 3.851952 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481331 1.075996 2.203985 6.591132 2.927952 37 H 4.814706 2.731865 2.718728 4.574226 2.152967 38 H 6.848462 5.060190 4.636394 2.663075 3.397058 39 H 6.161834 5.866956 4.619032 2.666451 3.396344 40 H 3.756431 4.016532 2.671389 4.586374 2.141197 41 H 4.860432 7.124753 6.299123 9.863630 6.960388 42 H 7.577930 9.966655 9.588023 13.970049 10.605073 43 H 6.461996 8.660895 8.591087 13.577656 9.806500 44 H 3.060615 4.679166 4.609127 9.551275 5.750784 45 H 2.612797 3.914377 3.434865 7.857990 4.297225 46 H 2.746474 4.795078 4.156548 8.493007 5.033079 47 H 2.700467 4.527351 4.398599 9.380593 5.563016 48 H 3.426835 5.714415 5.382092 10.168006 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006715 9.053884 9.029217 7.937267 6.724693 27 C 8.714696 9.636467 9.416522 8.208721 7.112205 28 C 10.091510 11.018846 10.782768 9.556899 8.479013 29 C 10.813078 11.837580 11.731426 10.566283 9.411070 30 C 10.258619 11.376333 11.430809 10.364254 9.128771 31 C 8.899547 10.035873 10.144043 9.126355 7.864620 32 H 8.766218 9.322834 9.097487 8.272139 7.647457 33 H 8.957865 10.007926 10.220194 9.410080 8.289037 34 H 5.171737 6.047482 5.879179 4.757098 3.587608 35 H 6.790269 8.055139 8.380815 7.520633 6.149032 36 H 2.920027 4.238646 5.259847 5.269688 4.275324 37 H 1.081306 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080353 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304936 9.114512 8.760840 7.496318 6.497345 42 H 11.888730 12.904878 12.773582 11.589037 10.452537 43 H 10.959293 12.127313 12.268061 11.252488 9.987172 44 H 6.678112 7.855373 8.218785 7.485597 6.241782 45 H 5.251054 6.310030 6.565197 5.828763 4.665921 46 H 6.391697 7.365626 7.231934 6.067392 4.845288 47 H 6.770595 7.910654 8.043896 7.063542 5.760949 48 H 7.795469 8.883880 8.868129 7.746127 6.474169 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219398 5.217185 5.837694 6.421906 6.417048 33 H 3.299360 4.156649 4.572562 4.310215 3.475512 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936446 4.873789 4.939438 4.025438 36 H 7.237580 8.269567 9.538230 9.933407 9.099125 37 H 8.289497 9.135557 10.493392 11.097881 10.419947 38 H 10.022306 10.652032 12.034720 12.820190 12.310160 39 H 8.176300 8.266923 9.568606 10.673203 10.610435 40 H 5.921114 6.188411 7.535825 8.523253 8.337657 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894344 3.393714 2.137986 1.079633 2.159456 43 H 3.399035 3.862465 3.373383 2.160341 1.079989 44 H 2.875980 4.168975 5.145561 5.204559 4.236075 45 H 3.446105 4.434942 5.672225 6.126194 5.453390 46 H 3.356488 3.618683 4.725470 5.487684 5.321965 47 H 3.999975 4.622960 5.535490 5.919127 5.450316 48 H 2.664984 3.048429 3.806702 4.220467 3.951936 31 32 33 34 35 31 C 0.000000 32 H 5.842006 0.000000 33 H 2.878348 4.148059 0.000000 34 H 4.418747 5.252819 5.157684 0.000000 35 H 2.790454 7.032582 4.431223 3.528522 0.000000 36 H 7.750779 9.266398 8.091035 5.310261 5.194023 37 H 9.043784 9.166877 9.002284 5.702554 6.803440 38 H 10.955891 10.101535 10.795738 7.067893 8.924628 39 H 9.443341 8.329748 9.800536 5.026527 8.055901 40 H 7.130452 7.186693 7.784776 2.795187 5.600139 41 H 3.357011 5.088602 4.841920 3.145997 4.416489 42 H 3.376703 7.120404 5.082412 6.901673 5.937981 43 H 2.127785 7.110569 3.742441 6.533515 4.513869 44 H 2.948579 5.147011 2.581321 3.520628 2.464788 45 H 4.132130 4.646104 3.732569 2.361635 3.245277 46 H 4.347512 7.416416 6.336821 2.607517 3.053049 47 H 4.501467 8.586350 6.694001 3.903177 2.518044 48 H 3.199108 7.636101 5.733038 3.698595 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700329 2.456137 0.000000 39 H 6.281167 4.940366 4.283843 0.000000 40 H 4.740898 4.280255 4.940612 2.472530 0.000000 41 H 8.198206 8.838694 10.154471 7.450113 5.522677 42 H 10.988245 12.176641 13.891992 11.657950 9.545085 43 H 9.585843 11.034328 13.026394 11.553249 9.242466 44 H 5.546340 6.652807 8.645525 8.045801 5.849799 45 H 4.817966 5.401868 7.141770 6.379185 4.346134 46 H 5.810454 6.836005 8.392484 6.285611 3.953922 47 H 5.427332 6.972967 8.846559 7.466399 5.083474 48 H 6.717026 8.086099 9.876453 7.999753 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940527 2.521894 0.000000 44 H 4.625736 6.213784 4.689128 0.000000 45 H 4.473069 7.183197 6.118076 1.769819 0.000000 46 H 3.387635 6.440864 6.184005 4.647815 4.310883 47 H 4.739937 6.824270 6.074689 4.784558 4.893273 48 H 3.332798 5.111111 4.706340 4.428248 4.766198 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766834 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118980398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720954489 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000016 0.000039 -0.000040 Rot= 1.000000 -0.000001 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000509 -0.000001630 -0.000001745 2 9 -0.000000056 -0.000000565 -0.000000605 3 9 0.000002238 0.000001779 0.000001195 4 8 0.000000548 0.000000437 0.000000360 5 7 -0.000001034 0.000000332 0.000000730 6 7 -0.000000984 0.000000994 0.000001537 7 7 -0.000001562 0.000001075 0.000001682 8 7 -0.000000227 -0.000000533 -0.000000684 9 7 -0.000001140 0.000000351 0.000000923 10 6 -0.000001545 0.000001141 0.000001712 11 6 -0.000000927 0.000000437 0.000000964 12 6 -0.000000641 -0.000000103 0.000000137 13 6 0.000000333 0.000000074 0.000000015 14 6 0.000000791 -0.000000606 -0.000000725 15 6 0.000001644 -0.000000378 -0.000001048 16 6 0.000000439 -0.000000729 -0.000000885 17 6 -0.000000614 -0.000001599 -0.000001540 18 6 -0.000000418 -0.000000834 -0.000000768 19 6 -0.000001179 0.000000397 0.000000714 20 6 -0.000000507 -0.000000574 -0.000000600 21 6 -0.000001252 -0.000001007 -0.000000637 22 6 -0.000001432 -0.000000646 -0.000000293 23 6 -0.000000874 -0.000000113 0.000000062 24 6 -0.000000475 0.000000371 0.000000403 25 6 -0.000000231 0.000000025 0.000000255 26 6 0.000000945 0.000000303 0.000000080 27 6 0.000001279 0.000001044 0.000000336 28 6 0.000001852 0.000001161 0.000000653 29 6 0.000001808 0.000000641 0.000000475 30 6 0.000001234 0.000000145 -0.000000120 31 6 0.000000738 -0.000000152 -0.000000268 32 1 -0.000001352 0.000001748 0.000002414 33 1 -0.000001280 0.000000214 0.000000458 34 1 0.000000424 0.000000343 0.000000238 35 1 0.000000405 -0.000000813 -0.000001179 36 1 -0.000001222 -0.000001945 -0.000001494 37 1 -0.000001889 -0.000001322 -0.000000866 38 1 -0.000001993 -0.000000909 -0.000000090 39 1 0.000000262 0.000000680 0.000000742 40 1 0.000000379 0.000000254 -0.000000009 41 1 0.000001608 0.000001129 0.000000854 42 1 0.000002053 0.000001087 0.000000280 43 1 0.000000806 0.000000108 -0.000000491 44 1 -0.000001078 -0.000000457 -0.000000299 45 1 -0.000000972 -0.000000183 0.000000216 46 1 0.000001961 -0.000000072 -0.000000567 47 1 0.000001675 -0.000000934 -0.000001481 48 1 0.000001976 -0.000000162 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000068 Search for a local minimum. Step number 86 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= -3.29D-10 DEPred=-3.62D-10 R= 9.08D-01 Trust test= 9.08D-01 RLast= 3.86D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 -1 1 0 1 0 Eigenvalues --- 0.00042 0.00190 0.00332 0.00426 0.00618 Eigenvalues --- 0.00668 0.00829 0.01014 0.01256 0.01547 Eigenvalues --- 0.01663 0.01842 0.01940 0.02037 0.02094 Eigenvalues --- 0.02135 0.02149 0.02158 0.02176 0.02191 Eigenvalues --- 0.02220 0.02248 0.02251 0.02270 0.02282 Eigenvalues --- 0.02308 0.02346 0.02431 0.02512 0.02561 Eigenvalues --- 0.02681 0.03689 0.03813 0.04361 0.04683 Eigenvalues --- 0.04854 0.04911 0.05153 0.05474 0.05599 Eigenvalues --- 0.05642 0.05712 0.05927 0.06756 0.07096 Eigenvalues --- 0.07946 0.08612 0.08992 0.09231 0.11939 Eigenvalues --- 0.13770 0.14297 0.14895 0.15188 0.15402 Eigenvalues --- 0.15611 0.15867 0.15906 0.15920 0.15987 Eigenvalues --- 0.16016 0.16041 0.16119 0.16777 0.17625 Eigenvalues --- 0.18548 0.19290 0.20540 0.21158 0.21552 Eigenvalues --- 0.21829 0.22112 0.22432 0.22731 0.23112 Eigenvalues --- 0.23544 0.23627 0.23879 0.24697 0.25102 Eigenvalues --- 0.25240 0.25600 0.26371 0.26713 0.27220 Eigenvalues --- 0.28736 0.28967 0.29623 0.30675 0.31247 Eigenvalues --- 0.32996 0.34623 0.35448 0.36962 0.37247 Eigenvalues --- 0.37585 0.38506 0.40007 0.40877 0.41470 Eigenvalues --- 0.43116 0.43480 0.43905 0.45436 0.45936 Eigenvalues --- 0.46384 0.46656 0.46796 0.47245 0.47882 Eigenvalues --- 0.48269 0.48564 0.49029 0.49688 0.50117 Eigenvalues --- 0.50341 0.51105 0.51844 0.52437 0.52827 Eigenvalues --- 0.54327 0.54734 0.55809 0.56893 0.59335 Eigenvalues --- 0.60983 0.61561 0.62549 0.62896 0.63171 Eigenvalues --- 0.64499 0.65122 0.66812 0.67586 0.68363 Eigenvalues --- 0.75869 0.78276 1.39828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.48562342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.16159020D-04 Quartic linear search produced a step of -0.08395. Iteration 1 RMS(Cart)= 0.00003770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56332 R12 2.48332 -0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06075 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 -0.00000 -0.00000 -0.00000 2.69878 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04338 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61304 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 -0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 -0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95956 0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 -0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 0.00000 0.00000 0.00000 0.00001 1.89644 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 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D28 0.01033 0.00000 0.00000 0.00000 0.00001 0.01033 D29 3.14081 -0.00000 0.00000 0.00001 0.00001 3.14082 D30 1.20656 -0.00000 -0.00000 -0.00000 -0.00000 1.20656 D31 -2.96044 0.00000 -0.00000 -0.00000 -0.00000 -2.96044 D32 -0.85144 -0.00000 -0.00000 -0.00000 -0.00001 -0.85145 D33 -2.96093 -0.00000 -0.00000 -0.00000 -0.00000 -2.96093 D34 -0.84474 0.00000 -0.00000 -0.00000 -0.00000 -0.84474 D35 1.26426 -0.00000 -0.00000 -0.00000 -0.00001 1.26425 D36 -0.87818 -0.00000 -0.00000 0.00000 -0.00000 -0.87818 D37 1.23801 0.00000 -0.00000 0.00000 -0.00000 1.23801 D38 -2.93618 -0.00000 -0.00000 -0.00000 -0.00000 -2.93618 D39 -0.96035 0.00000 -0.00000 -0.00001 -0.00001 -0.96036 D40 1.16495 0.00000 -0.00000 -0.00001 -0.00001 1.16494 D41 -3.05618 0.00000 -0.00000 -0.00001 -0.00001 -3.05619 D42 -3.07239 0.00000 -0.00000 -0.00002 -0.00002 -3.07241 D43 -0.94709 0.00000 -0.00000 -0.00002 -0.00002 -0.94711 D44 1.11497 0.00000 -0.00000 -0.00002 -0.00002 1.11495 D45 1.08631 -0.00000 -0.00000 -0.00001 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0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D102 -0.01706 -0.00000 -0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 0.00000 0.00000 0.03259 D106 -3.13462 -0.00000 -0.00000 0.00000 -0.00000 -3.13462 D107 -3.11112 -0.00000 -0.00000 0.00000 0.00000 -3.11112 D108 0.00486 -0.00000 -0.00000 -0.00000 -0.00000 0.00485 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 -0.00000 -0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 -0.00000 0.00001 0.00001 3.13926 D117 -0.00627 0.00000 -0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 -0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 -0.00001 -0.00001 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00001 -0.00001 -0.00297 D121 3.11709 0.00000 -0.00000 -0.00000 -0.00000 3.11708 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 -0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.400235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905020 8.064199 6.675671 2 9 0 -1.752098 11.004192 3.035845 3 9 0 2.296321 9.258793 -0.100021 4 8 0 1.182285 8.323094 4.443767 5 7 0 1.088894 11.261548 5.002155 6 7 0 2.345403 11.047012 5.440333 7 7 0 2.230219 12.965956 4.247747 8 7 0 -0.469176 7.321283 6.504820 9 7 0 3.560801 4.031912 12.060182 10 6 0 2.985852 12.095740 4.963083 11 6 0 1.043400 12.403341 4.290502 12 6 0 0.041220 10.303155 5.229386 13 6 0 0.060701 9.131452 4.219266 14 6 0 -1.251251 8.299407 4.378416 15 6 0 -1.236401 7.071009 3.468123 16 6 0 -1.416652 7.872531 5.805733 17 6 0 -2.172790 7.350856 8.051029 18 6 0 -0.872597 7.022472 7.785893 19 6 0 2.813070 4.542622 11.337337 20 6 0 0.073901 6.393672 8.712178 21 6 0 -0.174383 6.353279 10.086967 22 6 0 0.717528 5.746412 10.949449 23 6 0 1.888264 5.170136 10.448219 24 6 0 2.150223 5.213637 9.076954 25 6 0 1.249521 5.820133 8.221403 26 6 0 0.169078 9.642186 2.795000 27 6 0 1.207095 9.217006 1.972989 28 6 0 1.289290 9.684021 0.674075 29 6 0 0.369476 10.570365 0.144971 30 6 0 -0.666701 11.007032 0.957905 31 6 0 -0.744673 10.537896 2.253324 32 1 0 4.037272 12.242187 5.144305 33 1 0 0.133794 12.770103 3.844089 34 1 0 1.064417 7.914945 5.314811 35 1 0 -2.087827 8.945242 4.109665 36 1 0 -2.732609 7.191752 8.956048 37 1 0 -1.064104 6.817092 10.490079 38 1 0 0.522128 5.721101 12.011685 39 1 0 3.056798 4.769769 8.691783 40 1 0 1.444477 5.849747 7.159635 41 1 0 1.945722 8.532854 2.358664 42 1 0 0.472458 10.911519 -0.874155 43 1 0 -1.409219 11.707116 0.604455 44 1 0 -0.910976 10.826184 5.183063 45 1 0 0.174149 9.901072 6.231366 46 1 0 -0.369919 6.454992 3.699093 47 1 0 -2.138686 6.478063 3.608753 48 1 0 -1.178033 7.372924 2.423921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818830 0.000000 3 F 8.625022 5.410155 0.000000 4 O 4.664171 4.216768 4.771019 0.000000 5 N 5.382848 3.464657 5.612585 2.992495 0.000000 6 N 6.163618 4.751096 5.821998 3.125014 1.347902 7 N 7.502847 4.601747 5.714063 4.763692 2.185580 8 N 2.552342 5.219531 7.417941 2.824693 4.495695 9 N 9.330549 12.580868 13.296230 9.059876 10.401620 10 C 7.340889 5.230095 5.844548 4.213715 2.072644 11 C 6.333026 3.368471 5.543887 4.085486 1.346185 12 C 3.973034 2.918744 5.880370 2.416582 1.437975 13 C 3.996055 2.862495 4.865229 1.400641 2.491467 14 C 2.840362 3.060916 5.793280 2.434529 3.826174 15 C 3.749544 3.990330 5.477059 2.893033 5.031984 16 C 1.734580 4.194294 7.112371 2.968575 4.290564 17 C 1.713659 6.218996 9.489615 5.021366 5.935295 18 C 2.539395 6.260237 8.788106 4.133275 5.437500 19 C 8.174912 11.467668 12.382344 8.029491 9.394214 20 C 3.976430 7.537369 9.529057 4.813577 6.204087 21 C 4.692608 8.592933 10.877551 6.129146 7.179295 22 C 6.063017 9.816743 11.701291 7.012788 8.119417 23 C 6.751540 10.110971 11.320291 6.818577 8.209988 24 C 6.280712 9.233290 10.030030 5.663219 7.369371 25 C 4.968433 7.923017 9.064561 4.532093 6.324425 26 C 5.196127 2.367274 3.612935 2.342013 2.887894 27 C 6.352454 3.616700 2.342121 2.627630 3.656497 28 C 7.499014 4.070731 1.339461 4.009258 4.610968 29 C 7.723551 3.611985 2.343710 4.918388 4.958582 30 C 6.809052 2.344340 3.599313 4.772160 4.416204 31 C 5.508487 1.358188 4.052405 3.662861 3.382560 32 H 8.245975 6.284509 6.279690 4.899081 3.110433 33 H 6.276765 2.707081 5.706297 4.608127 2.128162 34 H 4.198887 4.761291 5.713486 0.969121 3.361265 35 H 2.833448 2.346290 6.086093 3.345493 4.031546 36 H 2.447654 7.109494 10.562915 6.080050 6.841081 37 H 4.415197 8.577339 11.375614 6.623609 7.382811 38 H 6.760806 10.660621 12.741917 8.029916 8.952724 39 H 7.103608 9.694490 9.900781 5.846841 7.721993 40 H 4.904706 7.334305 8.065348 3.682679 5.836844 41 H 6.510444 4.498884 2.587478 2.230356 3.894607 42 H 8.747255 4.499482 2.580167 5.956852 5.918913 43 H 7.236569 2.554080 4.496844 5.736534 5.077290 44 H 3.719227 2.312946 6.376084 3.345708 2.054690 45 H 3.612865 3.890843 6.708397 2.588795 2.049051 46 H 4.228038 4.800577 5.422491 2.540411 5.189325 47 H 3.536818 4.578593 6.415353 3.889760 5.936376 48 H 4.640875 3.726943 4.690194 3.248646 5.187258 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789160 6.651575 0.000000 9 N 9.721688 11.942434 7.610698 0.000000 10 C 1.318246 1.356453 6.091766 10.757541 0.000000 11 C 2.203849 1.314116 5.746165 11.695558 2.078486 12 C 2.430449 3.584109 3.283108 9.918453 3.457619 13 C 3.221838 4.405797 2.963316 9.986790 4.230458 14 C 4.648970 5.823606 2.467785 10.018827 5.719005 15 C 5.703291 6.882998 3.142101 10.299162 6.731288 16 C 4.935981 6.455228 1.300119 8.868119 6.158539 17 C 6.394637 8.085839 2.300855 7.743563 7.659042 18 C 5.661634 7.580959 1.375930 6.846023 6.970935 19 C 8.792068 11.025178 6.468949 1.158634 9.884864 20 C 6.125216 8.232604 2.455163 5.380103 7.419484 21 C 7.069064 9.143637 3.722326 4.820158 8.319683 22 C 7.816438 9.966086 4.862428 3.501063 9.016420 23 C 7.734699 9.966825 5.073002 2.586766 8.902550 24 C 6.876873 9.133789 4.233119 3.505118 8.061362 25 C 6.021260 8.234956 2.855525 4.824518 7.281122 26 C 3.702393 4.172077 4.422299 11.350003 4.319112 27 C 4.082541 4.502881 5.190486 11.583462 4.515722 28 C 5.068563 4.942426 6.532406 12.913153 5.204834 29 C 5.672067 5.102352 7.190797 13.960953 5.690905 30 C 5.400605 4.801312 6.662735 13.776235 5.528823 31 C 4.468198 4.327029 5.338325 12.531536 4.866877 32 H 2.092486 2.143152 6.809874 10.745464 1.076928 33 H 3.226182 2.143897 6.093661 12.474155 3.137061 34 H 3.386226 5.292488 2.029893 8.173733 4.614615 35 H 5.083467 5.901756 3.315727 10.920556 6.032924 36 H 7.280762 8.952049 3.338925 7.695924 8.526058 37 H 7.417338 9.360972 4.060842 5.622473 8.649506 38 H 8.652880 10.755660 5.819692 3.476960 9.817777 39 H 7.105053 9.360030 4.870885 3.484906 8.220588 40 H 5.547904 7.728966 2.501253 5.639035 6.798022 41 H 3.997176 4.827211 4.948762 10.816025 4.534206 42 H 6.587794 5.791745 8.259888 14.972105 6.464741 43 H 6.157812 5.301299 7.411716 14.657543 6.202042 44 H 3.273982 3.914147 3.771811 10.651464 4.104319 45 H 2.579391 4.189950 2.672818 8.938207 3.785602 46 H 5.611733 7.032382 2.938098 9.551424 6.684079 47 H 6.658606 7.847827 3.447533 10.483056 7.723560 48 H 5.917116 6.798862 4.142328 11.246175 6.788981 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547130 0.000000 14 C 4.702704 2.531726 1.561680 0.000000 15 C 5.857266 3.896297 2.547962 1.528992 0.000000 16 C 5.373642 2.892318 2.506857 1.498938 2.477771 17 C 7.071991 4.645383 4.779269 3.903468 4.685954 18 C 6.696459 4.258364 4.247313 3.658529 4.333341 19 C 10.704229 8.841603 8.905045 8.891496 9.204101 20 C 7.523781 5.235930 5.261357 4.916233 5.447549 21 C 8.466715 6.264511 6.496416 6.126550 6.741818 22 C 9.421384 7.344414 7.562095 7.319313 7.844912 23 C 9.536799 7.549547 7.604727 7.516076 7.880266 24 C 8.707872 6.719737 6.581224 6.570256 6.810142 25 C 7.670274 5.523553 5.328717 5.212409 5.508009 26 C 3.259593 2.525761 1.516947 2.515471 3.006562 27 C 3.943399 3.625343 2.523351 3.559710 3.579302 28 C 4.531413 4.763598 3.792511 4.700388 4.584064 29 C 4.582511 5.102003 4.331939 5.070115 5.086028 30 C 3.997541 4.386588 3.831892 4.401458 4.702981 31 C 3.290469 3.087018 2.547869 3.127853 3.706324 32 H 3.117406 4.442467 5.132786 6.640826 7.573790 33 H 1.077582 2.830804 3.658672 4.710729 5.873538 34 H 4.603841 2.599572 1.920301 2.527244 3.068591 35 H 4.668590 2.762344 2.159365 1.090499 2.156212 36 H 7.948977 5.591329 5.831133 4.937209 5.689511 37 H 8.607120 6.406970 6.778241 6.291638 7.028658 38 H 10.224516 8.199150 8.518521 8.249807 8.826501 39 H 9.038610 7.190289 6.928512 7.044342 7.142400 40 H 7.165360 5.052507 4.618462 4.582899 4.722906 41 H 4.418920 3.873259 2.715412 3.788737 3.673390 42 H 5.406032 6.148926 5.411203 6.114230 6.043600 43 H 4.481854 5.046274 4.675636 5.087261 5.451968 44 H 2.665273 1.087374 2.178343 2.673545 4.141045 45 H 3.283885 1.087798 2.157251 2.833817 4.199336 46 H 6.142483 4.161634 2.760336 2.154088 1.087941 47 H 6.760131 4.691457 3.500071 2.167306 1.088797 48 H 5.807236 4.235973 2.801811 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222527 1.366980 0.000000 19 C 7.718645 6.598848 5.687403 0.000000 20 C 3.585554 2.530008 1.466033 4.221479 0.000000 21 C 4.709599 3.022224 2.496050 3.710360 1.397612 22 C 5.960950 4.396478 3.763631 2.447624 2.416316 23 C 6.306987 5.195596 4.259282 1.428135 2.793348 24 C 5.522065 4.930382 3.751822 2.449277 2.415917 25 C 4.142014 3.752912 2.477635 3.712918 1.397100 26 C 3.835458 6.193576 5.732102 10.294064 6.750919 27 C 4.835451 7.200605 6.552171 10.588674 7.394053 28 C 6.077625 8.476385 7.895286 11.935704 8.770101 29 C 6.520184 8.906970 8.515514 12.945034 9.535680 30 C 5.821423 8.120858 7.908257 12.713379 9.053195 31 C 4.491696 6.768317 6.556209 11.450769 7.717606 32 H 7.019735 8.422532 7.637423 9.956687 7.914743 33 H 5.498922 7.237880 7.041726 11.446341 8.022515 34 H 2.529527 4.276049 3.264166 7.120475 3.851948 35 H 2.116089 4.252486 4.323017 9.779626 5.689175 36 H 3.481334 1.075998 2.203988 6.591129 2.927952 37 H 4.814701 2.731860 2.718728 4.574225 2.152968 38 H 6.848456 5.060185 4.636393 2.663076 3.397058 39 H 6.161832 5.866955 4.619032 2.666450 3.396344 40 H 3.756430 4.016532 2.671389 4.586373 2.141197 41 H 4.860439 7.124765 6.299126 9.863610 6.960385 42 H 7.577934 9.966673 9.588028 13.970033 10.605073 43 H 6.461996 8.660919 8.591095 13.577646 9.806504 44 H 3.060636 4.679242 4.609166 9.551269 5.750808 45 H 2.612813 3.914448 3.434905 7.857978 4.297247 46 H 2.746452 4.795025 4.156519 8.493018 5.033067 47 H 2.700480 4.527333 4.398620 9.380662 5.563058 48 H 3.426835 5.714400 5.382086 10.168013 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006726 9.053888 9.029208 7.937249 6.724678 27 C 8.714703 9.636469 9.416511 8.208701 7.112188 28 C 10.091517 11.018847 10.782755 9.556878 8.478996 29 C 10.813089 11.837585 11.731416 10.566264 9.411055 30 C 10.258634 11.376343 11.430804 10.364239 9.128759 31 C 8.899562 10.035882 10.144038 9.126340 7.864608 32 H 8.766253 9.322848 9.097453 8.272074 7.647409 33 H 8.957909 10.007953 10.220186 9.410050 8.289017 34 H 5.171741 6.047480 5.879165 4.757075 3.587587 35 H 6.790264 8.055134 8.380811 7.520632 6.149031 36 H 2.920023 4.238644 5.259845 5.269687 4.275324 37 H 1.081308 2.128752 3.380930 3.860037 3.390233 38 H 2.142268 1.080354 2.148095 3.394239 3.860718 39 H 3.859349 3.394566 2.147286 1.080395 2.142609 40 H 3.382828 3.860289 3.387271 2.139819 1.079925 41 H 8.304942 9.114511 8.760826 7.496295 6.497327 42 H 11.888740 12.904883 12.773572 11.589017 10.452522 43 H 10.959308 12.127323 12.268056 11.252473 9.987160 44 H 6.678153 7.855400 8.218789 7.485587 6.241778 45 H 5.251092 6.310053 6.565196 5.828747 4.665912 46 H 6.391676 7.365616 7.231940 6.067410 4.845299 47 H 6.770621 7.910695 8.043960 7.063620 5.761020 48 H 7.795464 8.883880 8.868135 7.746138 6.474178 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398947 1.382764 0.000000 29 C 2.815019 2.423807 1.382612 0.000000 30 C 2.436442 2.783111 2.378407 1.387517 0.000000 31 C 1.389478 2.373339 2.712957 2.384856 1.379957 32 H 5.219403 5.217171 5.837686 6.421921 6.417081 33 H 3.299348 4.156620 4.572533 4.310205 3.475524 34 H 3.183463 3.589358 4.971582 5.853328 5.616085 35 H 2.703275 3.936464 4.873806 4.939450 4.025440 36 H 7.237605 8.269585 9.538246 9.933431 9.099156 37 H 8.289520 9.135577 10.493411 11.097905 10.419975 38 H 10.022317 10.652039 12.034727 12.820202 12.310176 39 H 8.176271 8.266892 9.568573 10.673173 10.610408 40 H 5.921087 6.188382 7.535796 8.523226 8.337633 41 H 2.139502 1.078137 2.143345 3.396534 3.861145 42 H 3.894347 3.393714 2.137986 1.079633 2.159456 43 H 3.399037 3.862465 3.373383 2.160344 1.079990 44 H 2.875972 4.168963 5.145549 5.204554 4.236076 45 H 3.446108 4.434941 5.672224 6.126199 5.453400 46 H 3.356502 3.618720 4.725498 5.487695 5.321961 47 H 3.999955 4.622962 5.535478 5.919088 5.450257 48 H 2.664949 3.048412 3.806680 4.220430 3.951886 31 32 33 34 35 31 C 0.000000 32 H 5.842036 0.000000 33 H 2.878365 4.148060 0.000000 34 H 4.418753 5.252805 5.157678 0.000000 35 H 2.790449 7.032578 4.431217 3.528531 0.000000 36 H 7.750811 9.266476 8.091130 5.310275 5.194025 37 H 9.043813 9.166951 9.002360 5.702568 6.803434 38 H 10.955907 10.101569 10.795779 7.067896 8.924621 39 H 9.443316 8.329643 9.800481 5.026495 8.055901 40 H 7.130428 7.186615 7.784732 2.795150 5.600141 41 H 3.357010 5.088568 4.841884 3.145999 4.416512 42 H 3.376704 7.120424 5.082406 6.901679 5.937993 43 H 2.127785 7.110613 3.742467 6.533521 4.513862 44 H 2.948582 5.147012 2.581321 3.520632 2.464772 45 H 4.132142 4.646099 3.732567 2.361641 3.245267 46 H 4.347504 7.416442 6.336827 2.607553 3.053052 47 H 4.501411 8.586355 6.693975 3.903220 2.518030 48 H 3.199054 7.636074 5.733001 3.698596 2.478233 36 37 38 39 40 36 H 0.000000 37 H 2.297288 0.000000 38 H 4.700323 2.456137 0.000000 39 H 6.281168 4.940368 4.283846 0.000000 40 H 4.740899 4.280257 4.940614 2.472531 0.000000 41 H 8.198220 8.838710 10.154476 7.450079 5.522647 42 H 10.988267 12.176665 13.892004 11.657918 9.545058 43 H 9.585874 11.034356 13.026411 11.553223 9.242443 44 H 5.546427 6.652870 8.645561 8.045775 5.849779 45 H 4.818044 5.401930 7.141802 6.379152 4.346108 46 H 5.810396 6.835972 8.392468 6.285644 3.953948 47 H 5.427307 6.972971 8.846591 7.466492 5.083561 48 H 6.717009 8.086089 9.876451 7.999769 5.623576 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940529 2.521899 0.000000 44 H 4.625723 6.213780 4.689130 0.000000 45 H 4.473065 7.183204 6.118087 1.769821 0.000000 46 H 3.387692 6.440872 6.183991 4.647820 4.310903 47 H 4.739965 6.824227 6.074613 4.784545 4.893291 48 H 3.332798 5.111074 4.706286 4.428226 4.766190 46 47 48 46 H 0.000000 47 H 1.771222 0.000000 48 H 1.766837 1.768462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395142 0.0704343 0.0655753 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3105790201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2707764709 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000033 -0.000015 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001113 -0.000001453 -0.000001804 2 9 0.000001359 -0.000000789 -0.000001157 3 9 0.000002486 0.000001681 0.000001105 4 8 0.000000951 0.000000566 0.000002723 5 7 -0.000001375 0.000001851 -0.000000741 6 7 -0.000000036 0.000001093 0.000001935 7 7 -0.000003272 0.000000839 0.000000836 8 7 -0.000000010 -0.000000286 -0.000000771 9 7 -0.000001185 0.000001210 0.000001227 10 6 -0.000000029 0.000000088 0.000003085 11 6 -0.000001766 0.000000677 0.000000876 12 6 -0.000000222 -0.000000381 0.000000588 13 6 -0.000000754 -0.000001896 -0.000000143 14 6 -0.000000128 0.000000708 -0.000000542 15 6 0.000002149 -0.000001717 -0.000001252 16 6 -0.000000746 -0.000000498 -0.000002307 17 6 -0.000000457 -0.000001108 -0.000001373 18 6 -0.000000012 -0.000001483 0.000001100 19 6 -0.000000309 -0.000001849 0.000000871 20 6 -0.000001257 -0.000001065 -0.000001054 21 6 -0.000001537 -0.000000756 -0.000000094 22 6 -0.000002392 -0.000000336 0.000000182 23 6 -0.000001158 0.000000839 0.000000083 24 6 -0.000000173 0.000000295 -0.000000255 25 6 0.000000407 0.000000322 -0.000000107 26 6 0.000001352 0.000000279 -0.000000674 27 6 0.000001698 0.000000525 0.000001329 28 6 0.000002818 0.000000310 0.000000479 29 6 0.000000976 0.000001322 -0.000000476 30 6 0.000000401 0.000000316 0.000000841 31 6 -0.000000684 0.000001656 0.000000703 32 1 -0.000001491 0.000001760 0.000002317 33 1 -0.000000697 0.000000063 0.000000819 34 1 0.000000164 0.000001538 -0.000002185 35 1 0.000001629 -0.000001840 -0.000000836 36 1 -0.000000696 -0.000001892 -0.000002386 37 1 -0.000001101 -0.000001460 -0.000001123 38 1 -0.000001613 -0.000000962 -0.000000661 39 1 -0.000000123 0.000000807 0.000001016 40 1 0.000000239 0.000000165 0.000000691 41 1 0.000001194 0.000001591 0.000000596 42 1 0.000002164 0.000001115 0.000000685 43 1 0.000001402 -0.000000479 -0.000000475 44 1 -0.000000833 -0.000000473 -0.000000300 45 1 -0.000001471 -0.000000474 -0.000000320 46 1 0.000001025 0.000000566 -0.000001096 47 1 0.000002497 -0.000000523 -0.000001497 48 1 0.000001729 -0.000000463 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002684 RMS 0.000000442 Search for a local minimum. Step number 87 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= 1.36D-10 DEPred=-1.40D-11 R=-9.71D+00 Trust test=-9.71D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 ITU= -1 1 -1 1 0 1 0 Eigenvalues --- 0.00173 0.00271 0.00328 0.00443 0.00526 Eigenvalues --- 0.00704 0.00828 0.01000 0.01536 0.01595 Eigenvalues --- 0.01716 0.01827 0.01962 0.01998 0.02060 Eigenvalues --- 0.02126 0.02142 0.02150 0.02162 0.02193 Eigenvalues --- 0.02223 0.02238 0.02249 0.02263 0.02289 Eigenvalues --- 0.02308 0.02347 0.02376 0.02448 0.02560 Eigenvalues --- 0.02590 0.03515 0.03736 0.04620 0.04750 Eigenvalues --- 0.04888 0.04901 0.05232 0.05498 0.05589 Eigenvalues --- 0.05696 0.05717 0.05867 0.06865 0.07318 Eigenvalues --- 0.08240 0.08319 0.08907 0.09202 0.11793 Eigenvalues --- 0.12971 0.14146 0.14829 0.15024 0.15242 Eigenvalues --- 0.15555 0.15814 0.15898 0.15935 0.15992 Eigenvalues --- 0.16007 0.16022 0.16102 0.16272 0.17489 Eigenvalues --- 0.18136 0.19373 0.19997 0.20908 0.21758 Eigenvalues --- 0.22100 0.22374 0.22491 0.22794 0.23307 Eigenvalues --- 0.23526 0.23685 0.23906 0.24745 0.25074 Eigenvalues --- 0.25191 0.25552 0.26322 0.26569 0.27191 Eigenvalues --- 0.28527 0.28850 0.29635 0.30953 0.31826 Eigenvalues --- 0.33407 0.35421 0.35733 0.36237 0.37536 Eigenvalues --- 0.38091 0.38814 0.39911 0.40858 0.41682 Eigenvalues --- 0.42949 0.43445 0.43663 0.44841 0.45952 Eigenvalues --- 0.46299 0.46664 0.46833 0.46974 0.47246 Eigenvalues --- 0.48021 0.48383 0.49046 0.49254 0.49936 Eigenvalues --- 0.50124 0.50550 0.51406 0.52563 0.52873 Eigenvalues --- 0.53410 0.54260 0.56035 0.56490 0.59245 Eigenvalues --- 0.60434 0.61583 0.62349 0.62876 0.62987 Eigenvalues --- 0.64459 0.65158 0.66708 0.67462 0.67942 Eigenvalues --- 0.75596 0.78291 1.39724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.80721773D-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= 1.72710429D-03 Quartic linear search produced a step of -0.86018. Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00001 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56332 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 0.00000 -0.00000 2.18950 R16 2.03510 0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 -0.00000 -0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 0.00000 -0.00000 2.03334 R31 2.77040 0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69878 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64110 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 -0.00000 2.61006 R36 2.04338 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61304 0.00000 0.00000 -0.00000 0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 -0.00000 0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 -0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92569 -0.00000 0.00000 -0.00000 0.00000 1.92570 A19 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 -0.00001 -0.00000 -0.00001 1.92039 A22 1.92718 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 0.00000 1.93822 A28 1.91928 -0.00000 -0.00000 0.00000 -0.00000 1.91928 A29 1.87950 0.00000 -0.00000 0.00000 -0.00000 1.87950 A30 1.91684 0.00000 0.00000 -0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 0.00000 1.91403 A32 1.89513 -0.00000 0.00000 -0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 -0.00000 0.00000 1.91373 A34 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 -0.00000 0.00000 0.00000 1.90100 A37 1.89441 -0.00000 -0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15598 -0.00000 -0.00000 0.00000 -0.00000 2.15597 A42 1.92916 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 -0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 -0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 -0.00000 -0.00000 -0.00000 1.99028 A46 2.08532 0.00000 0.00000 -0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 -0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 -0.00000 -0.00000 0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 -0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 -0.00000 0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10709 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 -0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 -0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12433 -0.00000 -0.00000 -0.00000 -0.00000 2.12432 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07658 -0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 -0.00000 -0.00000 -0.00000 -0.00000 2.15071 A84 3.14443 -0.00000 -0.00001 -0.00000 -0.00001 3.14442 A85 3.14248 0.00000 0.00002 0.00000 0.00002 3.14250 D1 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D2 3.13543 0.00000 0.00002 -0.00000 0.00002 3.13545 D3 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00628 D4 -3.10945 0.00000 0.00001 -0.00000 0.00001 -3.10944 D5 1.14839 0.00000 0.00002 -0.00001 0.00001 1.14840 D6 -0.95343 0.00000 0.00002 -0.00001 0.00001 -0.95342 D7 -3.03072 -0.00000 0.00002 -0.00001 0.00001 -3.03072 D8 0.00644 -0.00000 -0.00000 0.00000 -0.00000 0.00644 D9 3.07641 -0.00000 -0.00000 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-0.00627 D118 3.12993 -0.00000 0.00000 -0.00000 0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00001 -3.13916 D120 -0.00297 0.00000 0.00001 0.00000 0.00001 -0.00296 D121 3.11708 -0.00000 0.00000 -0.00000 0.00000 3.11709 D122 0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 -0.00000 0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.854532D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905013 8.064224 6.675668 2 9 0 -1.752087 11.004202 3.035859 3 9 0 2.296311 9.258796 -0.100033 4 8 0 1.182293 8.323096 4.443761 5 7 0 1.088883 11.261538 5.002160 6 7 0 2.345394 11.047007 5.440340 7 7 0 2.230198 12.965953 4.247758 8 7 0 -0.469178 7.321276 6.504812 9 7 0 3.560785 4.031897 12.060188 10 6 0 2.985838 12.095738 4.963094 11 6 0 1.043383 12.403333 4.290511 12 6 0 0.041214 10.303138 5.229386 13 6 0 0.060699 9.131440 4.219258 14 6 0 -1.251246 8.299387 4.378403 15 6 0 -1.236379 7.070982 3.468117 16 6 0 -1.416654 7.872523 5.805721 17 6 0 -2.172778 7.350898 8.051033 18 6 0 -0.872592 7.022491 7.785895 19 6 0 2.813058 4.542601 11.337334 20 6 0 0.073903 6.393686 8.712180 21 6 0 -0.174371 6.353306 10.086971 22 6 0 0.717534 5.746428 10.949451 23 6 0 1.888258 5.170130 10.448217 24 6 0 2.150211 5.213623 9.076950 25 6 0 1.249515 5.820130 8.221402 26 6 0 0.169077 9.642183 2.794995 27 6 0 1.207089 9.217001 1.972980 28 6 0 1.289284 9.684025 0.674069 29 6 0 0.369475 10.570383 0.144975 30 6 0 -0.666696 11.007052 0.957917 31 6 0 -0.744669 10.537907 2.253333 32 1 0 4.037257 12.242192 5.144316 33 1 0 0.133776 12.770095 3.844103 34 1 0 1.064419 7.914938 5.314797 35 1 0 -2.087822 8.945213 4.109640 36 1 0 -2.732593 7.191812 8.956056 37 1 0 -1.064080 6.817138 10.490086 38 1 0 0.522142 5.721126 12.011688 39 1 0 3.056778 4.769740 8.691777 40 1 0 1.444465 5.849736 7.159633 41 1 0 1.945712 8.532843 2.358649 42 1 0 0.472459 10.911549 -0.874146 43 1 0 -1.409208 11.707145 0.604470 44 1 0 -0.910984 10.826165 5.183068 45 1 0 0.174143 9.901046 6.231361 46 1 0 -0.369876 6.454993 3.699072 47 1 0 -2.138643 6.478011 3.608771 48 1 0 -1.178044 7.372892 2.423912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818809 0.000000 3 F 8.625016 5.410156 0.000000 4 O 4.664171 4.216764 4.771021 0.000000 5 N 5.382811 3.464631 5.612595 2.992486 0.000000 6 N 6.163587 4.751074 5.822014 3.125007 1.347904 7 N 7.502805 4.601712 5.714077 4.763680 2.185578 8 N 2.552343 5.219524 7.417944 2.824700 4.495684 9 N 9.330555 12.580865 13.296253 9.059888 10.401623 10 C 7.340854 5.230068 5.844566 4.213706 2.072644 11 C 6.332983 3.368437 5.543899 4.085476 1.346184 12 C 3.972999 2.918728 5.880376 2.416575 1.437975 13 C 3.996042 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060930 5.793273 2.434532 3.826175 15 C 3.749567 3.990366 5.477054 2.893034 5.031986 16 C 1.734581 4.194290 7.112369 2.968581 4.290553 17 C 1.713660 6.218969 9.489610 5.021362 5.935247 18 C 2.539399 6.260222 8.788109 4.133277 5.437470 19 C 8.174918 11.467664 12.382362 8.029500 9.394217 20 C 3.976433 7.537355 9.529063 4.813579 6.204064 21 C 4.692615 8.592916 10.877554 6.129145 7.179266 22 C 6.063023 9.816728 11.701298 7.012790 8.119397 23 C 6.751545 10.110962 11.320304 6.818583 8.209981 24 C 6.280715 9.233283 10.030045 5.663226 7.369370 25 C 4.968435 7.923009 9.064573 4.532099 6.324416 26 C 5.196115 2.367273 3.612934 2.342014 2.887893 27 C 6.352445 3.616700 2.342121 2.627631 3.656506 28 C 7.499005 4.070732 1.339461 4.009259 4.610974 29 C 7.723539 3.611985 2.343712 4.918387 4.958577 30 C 6.809037 2.344339 3.599315 4.772158 4.416189 31 C 5.508471 1.358186 4.052408 3.662861 3.382544 32 H 8.245943 6.284482 6.279709 4.899073 3.110435 33 H 6.276720 2.707048 5.706311 4.608121 2.128161 34 H 4.198886 4.761283 5.713484 0.969118 3.361260 35 H 2.833450 2.346308 6.086075 3.345492 4.031551 36 H 2.447652 7.109462 10.562909 6.080044 6.841026 37 H 4.415206 8.577317 11.375612 6.623605 7.382769 38 H 6.760814 10.660606 12.741921 8.029916 8.952700 39 H 7.103610 9.694488 9.900801 5.846851 7.722002 40 H 4.904706 7.334301 8.065363 3.682690 5.836842 41 H 6.510437 4.498882 2.587479 2.230357 3.894622 42 H 8.747243 4.499481 2.580169 5.956852 5.918905 43 H 7.236556 2.554084 4.496843 5.736533 5.077272 44 H 3.719183 2.312932 6.376091 3.345704 2.054689 45 H 3.612828 3.890828 6.708400 2.588785 2.049054 46 H 4.228081 4.800590 5.422459 2.540393 5.189305 47 H 3.536842 4.578653 6.415357 3.889750 5.936377 48 H 4.640882 3.726986 4.690211 3.248671 5.187281 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789153 6.651564 0.000000 9 N 9.721694 11.942440 7.610704 0.000000 10 C 1.318245 1.356455 6.091758 10.757548 0.000000 11 C 2.203851 1.314115 5.746153 11.695560 2.078488 12 C 2.430450 3.584107 3.283095 9.918453 3.457620 13 C 3.221842 4.405794 2.963313 9.986798 4.230460 14 C 4.648973 5.823604 2.467782 10.018829 5.719006 15 C 5.703292 6.882999 3.142095 10.299151 6.731289 16 C 4.935976 6.455216 1.300119 8.868126 6.158531 17 C 6.394593 8.085786 2.300853 7.743567 7.658994 18 C 5.661607 7.580927 1.375931 6.846025 6.970905 19 C 8.792072 11.025183 6.468955 1.158634 9.884870 20 C 6.125194 8.232579 2.455164 5.380107 7.419461 21 C 7.069033 9.143602 3.722330 4.820157 8.319649 22 C 7.816416 9.966061 4.862432 3.501061 9.016397 23 C 7.734694 9.966818 5.073005 2.586768 8.902545 24 C 6.876874 9.133790 4.233119 3.505125 8.061364 25 C 6.021254 8.234948 2.855525 4.824524 7.281116 26 C 3.702396 4.172072 4.422299 11.350013 4.319112 27 C 4.082554 4.502889 5.190487 11.583478 4.515735 28 C 5.068573 4.942431 6.532407 12.913171 5.204844 29 C 5.672065 5.102340 7.190797 13.960965 5.690900 30 C 5.400593 4.801286 6.662733 13.776241 5.528806 31 C 4.468186 4.327005 5.338323 12.531541 4.866860 32 H 2.092486 2.143154 6.809870 10.745476 1.076928 33 H 3.226184 2.143894 6.093648 12.474155 3.137062 34 H 3.386224 5.292482 2.029899 8.173748 4.614611 35 H 5.083474 5.901756 3.315724 10.920561 6.032928 36 H 7.280710 8.951987 3.338923 7.695927 8.526001 37 H 7.417293 9.360921 4.060846 5.622469 8.649456 38 H 8.652853 10.755630 5.819697 3.476952 9.817747 39 H 7.105068 9.360045 4.870885 3.484914 8.220606 40 H 5.547907 7.728967 2.501250 5.639041 6.798026 41 H 3.997198 4.827228 4.948763 10.816045 4.534228 42 H 6.587789 5.791729 8.259888 14.972119 6.464731 43 H 6.157796 5.301266 7.411716 14.657548 6.202018 44 H 3.273982 3.914144 3.771796 10.651458 4.104318 45 H 2.579394 4.189952 2.672798 8.938204 3.785605 46 H 5.611711 7.032357 2.938109 9.551426 6.684054 47 H 6.658600 7.847831 3.447501 10.483005 7.723558 48 H 5.917143 6.798887 4.142330 11.246180 6.789009 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702704 2.531727 1.561679 0.000000 15 C 5.857270 3.896299 2.547963 1.528993 0.000000 16 C 5.373629 2.892306 2.506853 1.498937 2.477773 17 C 7.071939 4.645339 4.779252 3.903468 4.685970 18 C 6.696427 4.258336 4.247305 3.658530 4.333347 19 C 10.704231 8.841602 8.905051 8.891497 9.204087 20 C 7.523756 5.235909 5.261352 4.916232 5.447546 21 C 8.466682 6.264486 6.496410 6.126552 6.741821 22 C 9.421361 7.344397 7.562092 7.319315 7.844908 23 C 9.536791 7.549539 7.604728 7.516075 7.880254 24 C 8.707870 6.719731 6.581226 6.570251 6.810124 25 C 7.670264 5.523542 5.328716 5.212404 5.507995 26 C 3.259590 2.525761 1.516947 2.515473 3.006573 27 C 3.943407 3.625347 2.523350 3.559703 3.579298 28 C 4.531419 4.763601 3.792510 4.700384 4.584067 29 C 4.582502 5.102000 4.331937 5.070115 5.086044 30 C 3.997519 4.386580 3.831889 4.401463 4.703009 31 C 3.290447 3.087009 2.547868 3.127862 3.706353 32 H 3.117408 4.442469 5.132789 6.640829 7.573790 33 H 1.077581 2.830804 3.658673 4.710732 5.873549 34 H 4.603834 2.599566 1.920296 2.527239 3.068576 35 H 4.668592 2.762351 2.159362 1.090497 2.156212 36 H 7.948916 5.591281 5.831115 4.937208 5.689528 37 H 8.607073 6.406937 6.778231 6.291643 7.028668 38 H 10.224488 8.199131 8.518517 8.249810 8.826500 39 H 9.038619 7.190290 6.928517 7.044336 7.142376 40 H 7.165358 5.052501 4.618463 4.582891 4.722887 41 H 4.418934 3.873266 2.715411 3.788726 3.673371 42 H 5.406020 6.148921 5.411201 6.114231 6.043619 43 H 4.481827 5.046266 4.675636 5.087272 5.452004 44 H 2.665271 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157249 2.833814 4.199328 46 H 6.142463 4.161620 2.760319 2.154088 1.087939 47 H 6.760140 4.691456 3.500069 2.167306 1.088796 48 H 5.807260 4.235991 2.801829 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259283 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835455 6.193562 5.732098 10.294072 6.750916 27 C 4.835448 7.200595 6.552170 10.588686 7.394054 28 C 6.077623 8.476376 7.895286 11.935717 8.770103 29 C 6.520180 8.906957 8.515510 12.945043 9.535678 30 C 5.821419 8.120840 7.908249 12.713383 9.053189 31 C 4.491693 6.768298 6.556200 11.450773 7.717599 32 H 7.019730 8.422488 7.637398 9.956698 7.914724 33 H 5.498908 7.237827 7.041694 11.446341 8.022490 34 H 2.529531 4.276046 3.264168 7.120488 3.851952 35 H 2.116087 4.252485 4.323019 9.779630 5.689176 36 H 3.481332 1.075997 2.203986 6.591134 2.927952 37 H 4.814709 2.731866 2.718730 4.574226 2.152968 38 H 6.848464 5.060192 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756427 4.016532 2.671388 4.586374 2.141196 41 H 4.860435 7.124758 6.299126 9.863625 6.960388 42 H 7.577932 9.966661 9.588025 13.970044 10.605072 43 H 6.461996 8.660902 8.591088 13.577649 9.806499 44 H 3.060621 4.679191 4.609134 9.551264 5.750783 45 H 2.612798 3.914396 3.434867 7.857975 4.297219 46 H 2.746472 4.795067 4.156549 8.493018 5.033085 47 H 2.700467 4.527338 4.398603 9.380609 5.563025 48 H 3.426835 5.714408 5.382094 10.168014 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006721 9.053887 9.029211 7.937254 6.724680 27 C 8.714702 9.636471 9.416518 8.208710 7.112195 28 C 10.091516 11.018850 10.782764 9.556888 8.479003 29 C 10.813084 11.837583 11.731421 10.566271 9.411059 30 C 10.258624 11.376336 11.430803 10.364241 9.128759 31 C 8.899552 10.035875 10.144036 9.126341 7.864607 32 H 8.766221 9.322827 9.097452 8.272082 7.647408 33 H 8.957876 10.007929 10.220176 9.410046 8.289006 34 H 5.171744 6.047486 5.879174 4.757084 3.587594 35 H 6.790269 8.055139 8.380813 7.520629 6.149028 36 H 2.920027 4.238647 5.259849 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304944 9.114516 8.760836 7.496307 6.497336 42 H 11.888736 12.904882 12.773577 11.589026 10.452528 43 H 10.959299 12.127316 12.268056 11.252475 9.987161 44 H 6.678123 7.855378 8.218776 7.485577 6.241763 45 H 5.251062 6.310032 6.565184 5.828736 4.665894 46 H 6.391699 7.365631 7.231943 6.067406 4.845301 47 H 6.770597 7.910660 8.043911 7.063564 5.760971 48 H 7.795472 8.883885 8.868136 7.746137 6.474179 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219403 5.217184 5.837695 6.421914 6.417063 33 H 3.299349 4.156631 4.572542 4.310201 3.475507 34 H 3.183460 3.589355 4.971578 5.853323 5.616078 35 H 2.703268 3.936449 4.873791 4.939439 4.025437 36 H 7.237588 8.269573 9.538236 9.933414 9.099133 37 H 8.289511 9.135571 10.493406 11.097894 10.419959 38 H 10.022314 10.652040 12.034728 12.820198 12.310167 39 H 8.176280 8.266905 9.568588 10.673185 10.610416 40 H 5.921093 6.188392 7.535807 8.523235 8.337638 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168970 5.145555 5.204554 4.236071 45 H 3.446106 4.434942 5.672225 6.126195 5.453391 46 H 3.356488 3.618688 4.725474 5.487684 5.321962 47 H 3.999973 4.622964 5.535493 5.919125 5.450309 48 H 2.664981 3.048432 3.806704 4.220464 3.951929 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252805 5.157672 0.000000 35 H 2.790451 7.032583 4.431222 3.528526 0.000000 36 H 7.750787 9.266422 8.091068 5.310271 5.194025 37 H 9.043797 9.166903 9.002313 5.702569 6.803444 38 H 10.955898 10.101541 10.795751 7.067901 8.924629 39 H 9.443321 8.329667 9.800488 5.026506 8.055896 40 H 7.130431 7.186624 7.784730 2.795159 5.600133 41 H 3.357011 5.088593 4.841899 3.145997 4.416494 42 H 3.376704 7.120413 5.082398 6.901674 5.937983 43 H 2.127786 7.110587 3.742443 6.533516 4.513868 44 H 2.948576 5.147012 2.581320 3.520626 2.464787 45 H 4.132132 4.646104 3.732569 2.361632 3.245274 46 H 4.347508 7.416416 6.336814 2.607529 3.053049 47 H 4.501459 8.586351 6.693996 3.903189 2.518042 48 H 3.199099 7.636102 5.733028 3.698604 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198212 8.838708 10.154480 7.450095 5.522658 42 H 10.988251 12.176655 13.892000 11.657932 9.545069 43 H 9.585852 11.034341 13.026402 11.553231 9.242448 44 H 5.546370 6.652832 8.645538 8.045772 5.849769 45 H 4.817990 5.401891 7.141780 6.379149 4.346093 46 H 5.810441 6.836004 8.392487 6.285629 3.953941 47 H 5.427315 6.972962 8.846562 7.466428 5.083504 48 H 6.717017 8.086100 9.876457 7.999765 5.623576 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625730 6.213779 4.689127 0.000000 45 H 4.473068 7.183198 6.118079 1.769820 0.000000 46 H 3.387645 6.440865 6.184001 4.647815 4.310885 47 H 4.739946 6.824269 6.074680 4.784558 4.893273 48 H 3.332806 5.111109 4.706331 4.428245 4.766198 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704342 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3119215548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2721189636 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000013 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000024 0.000007 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000001641 -0.000001628 2 9 0.000000004 -0.000000495 -0.000000507 3 9 0.000002491 0.000001678 0.000001005 4 8 0.000000659 0.000000617 0.000000255 5 7 -0.000000897 0.000000076 0.000000875 6 7 -0.000001456 0.000001062 0.000001279 7 7 -0.000000906 0.000001060 0.000001640 8 7 -0.000000053 -0.000000617 -0.000000574 9 7 -0.000001236 0.000000479 0.000000881 10 6 -0.000001438 0.000001499 0.000001661 11 6 -0.000001222 0.000000491 0.000001173 12 6 -0.000000739 0.000000014 0.000000092 13 6 0.000000273 0.000000096 -0.000000053 14 6 0.000000580 -0.000000507 -0.000000885 15 6 0.000001556 -0.000000378 -0.000000973 16 6 0.000000256 -0.000000935 -0.000000779 17 6 -0.000000885 -0.000001479 -0.000001321 18 6 -0.000000475 -0.000000822 -0.000001135 19 6 -0.000001224 0.000000303 0.000000568 20 6 -0.000000610 -0.000000612 -0.000000312 21 6 -0.000001356 -0.000000912 -0.000000565 22 6 -0.000001326 -0.000000669 -0.000000205 23 6 -0.000000879 -0.000000095 0.000000362 24 6 -0.000000178 0.000000211 0.000000488 25 6 -0.000000138 -0.000000019 -0.000000088 26 6 0.000000631 0.000000346 0.000000181 27 6 0.000001452 0.000000866 0.000000568 28 6 0.000001713 0.000001333 0.000000587 29 6 0.000001768 0.000000787 0.000000303 30 6 0.000001112 0.000000217 -0.000000197 31 6 0.000000939 -0.000000069 -0.000000359 32 1 -0.000001612 0.000001717 0.000002377 33 1 -0.000001186 0.000000127 0.000000462 34 1 0.000000304 0.000000219 0.000000404 35 1 0.000000539 -0.000000939 -0.000001132 36 1 -0.000001104 -0.000001891 -0.000001711 37 1 -0.000001700 -0.000001387 -0.000000984 38 1 -0.000001980 -0.000000876 -0.000000406 39 1 0.000000025 0.000000771 0.000000780 40 1 0.000000370 0.000000229 0.000000201 41 1 0.000001490 0.000001212 0.000000761 42 1 0.000002021 0.000000956 0.000000516 43 1 0.000000959 -0.000000094 -0.000000326 44 1 -0.000000952 -0.000000558 -0.000000265 45 1 -0.000000985 -0.000000168 0.000000062 46 1 0.000001833 -0.000000087 -0.000000722 47 1 0.000001931 -0.000000852 -0.000001511 48 1 0.000001996 -0.000000267 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000068 Search for a local minimum. Step number 88 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= -1.84D-10 DEPred=-1.85D-10 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00190 0.00306 0.00388 0.00569 0.00699 Eigenvalues --- 0.00724 0.00849 0.01076 0.01591 0.01622 Eigenvalues --- 0.01805 0.01870 0.01945 0.02037 0.02103 Eigenvalues --- 0.02149 0.02153 0.02157 0.02164 0.02184 Eigenvalues --- 0.02214 0.02234 0.02251 0.02274 0.02304 Eigenvalues --- 0.02313 0.02354 0.02432 0.02472 0.02558 Eigenvalues --- 0.02667 0.03803 0.03867 0.04582 0.04785 Eigenvalues --- 0.04935 0.05026 0.05247 0.05536 0.05601 Eigenvalues --- 0.05698 0.05739 0.05886 0.07047 0.07314 Eigenvalues --- 0.08257 0.08695 0.09128 0.09284 0.12233 Eigenvalues --- 0.13711 0.14029 0.14801 0.15087 0.15210 Eigenvalues --- 0.15607 0.15851 0.15905 0.15957 0.15994 Eigenvalues --- 0.16010 0.16028 0.16121 0.16747 0.17593 Eigenvalues --- 0.18202 0.19300 0.20330 0.21272 0.21479 Eigenvalues --- 0.22070 0.22281 0.22412 0.22716 0.23430 Eigenvalues --- 0.23498 0.23701 0.24057 0.24841 0.25187 Eigenvalues --- 0.25284 0.25643 0.26446 0.26629 0.27300 Eigenvalues --- 0.28716 0.29266 0.29642 0.30850 0.31906 Eigenvalues --- 0.33694 0.35680 0.36381 0.36671 0.37827 Eigenvalues --- 0.38426 0.39142 0.39985 0.41271 0.41841 Eigenvalues --- 0.43413 0.43850 0.44228 0.45164 0.46013 Eigenvalues --- 0.46313 0.46687 0.46781 0.47246 0.47460 Eigenvalues --- 0.48027 0.48706 0.48753 0.49643 0.50035 Eigenvalues --- 0.50630 0.50808 0.51720 0.52573 0.53404 Eigenvalues --- 0.54559 0.55005 0.55711 0.57078 0.59541 Eigenvalues --- 0.60275 0.61539 0.62471 0.62895 0.63160 Eigenvalues --- 0.64661 0.65160 0.66849 0.67941 0.68470 Eigenvalues --- 0.75652 0.78290 1.39834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.88761067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90365335D-03 Quartic linear search produced a step of 0.03604. Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 -0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 -0.00000 2.05564 R21 2.95115 0.00000 -0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 -0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 -0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 -0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 -0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 -0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 0.00000 -0.00000 2.21824 A15 1.97405 0.00000 -0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 -0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.560154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905002 8.064245 6.675674 2 9 0 -1.752084 11.004203 3.035857 3 9 0 2.296312 9.258791 -0.100035 4 8 0 1.182297 8.323102 4.443764 5 7 0 1.088875 11.261546 5.002158 6 7 0 2.345386 11.047021 5.440340 7 7 0 2.230182 12.965968 4.247761 8 7 0 -0.469177 7.321269 6.504810 9 7 0 3.560776 4.031878 12.060187 10 6 0 2.985825 12.095757 4.963096 11 6 0 1.043370 12.403342 4.290512 12 6 0 0.041210 10.303141 5.229384 13 6 0 0.060702 9.131442 4.219258 14 6 0 -1.251241 8.299384 4.378402 15 6 0 -1.236368 7.070977 3.468119 16 6 0 -1.416649 7.872523 5.805722 17 6 0 -2.172769 7.350917 8.051038 18 6 0 -0.872588 7.022493 7.785895 19 6 0 2.813051 4.542584 11.337333 20 6 0 0.073905 6.393683 8.712179 21 6 0 -0.174363 6.353315 10.086972 22 6 0 0.717539 5.746433 10.949452 23 6 0 1.888254 5.170118 10.448217 24 6 0 2.150201 5.213598 9.076948 25 6 0 1.249507 5.820110 8.221400 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207091 9.217000 1.972979 28 6 0 1.289286 9.684021 0.674067 29 6 0 0.369476 10.570379 0.144973 30 6 0 -0.666694 11.007050 0.957914 31 6 0 -0.744666 10.537907 2.253331 32 1 0 4.037244 12.242215 5.144319 33 1 0 0.133761 12.770100 3.844103 34 1 0 1.064420 7.914938 5.314797 35 1 0 -2.087819 8.945207 4.109637 36 1 0 -2.732581 7.191841 8.956065 37 1 0 -1.064064 6.817161 10.490089 38 1 0 0.522152 5.721140 12.011690 39 1 0 3.056760 4.769702 8.691773 40 1 0 1.444453 5.849706 7.159630 41 1 0 1.945713 8.532841 2.358649 42 1 0 0.472460 10.911542 -0.874149 43 1 0 -1.409206 11.707142 0.604467 44 1 0 -0.910991 10.826163 5.183066 45 1 0 0.174141 9.901050 6.231360 46 1 0 -0.369859 6.454995 3.699072 47 1 0 -2.138626 6.477999 3.608778 48 1 0 -1.178040 7.372885 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818801 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664166 4.216764 4.771022 0.000000 5 N 5.382791 3.464623 5.612602 2.992488 0.000000 6 N 6.163569 4.751066 5.822021 3.125008 1.347904 7 N 7.502784 4.601703 5.714094 4.763684 2.185579 8 N 2.552343 5.219529 7.417944 2.824703 4.495694 9 N 9.330555 12.580871 13.296258 9.059893 10.401642 10 C 7.340835 5.230059 5.844579 4.213709 2.072644 11 C 6.332962 3.368428 5.543913 4.085480 1.346184 12 C 3.972980 2.918724 5.880379 2.416575 1.437975 13 C 3.996034 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749577 3.990373 5.477050 2.893034 5.031987 16 C 1.734580 4.194292 7.112367 2.968581 4.290552 17 C 1.713660 6.218965 9.489608 5.021359 5.935234 18 C 2.539399 6.260223 8.788108 4.133277 5.437471 19 C 8.174918 11.467670 12.382366 8.029505 9.394235 20 C 3.976433 7.537358 9.529064 4.813581 6.204072 21 C 4.692614 8.592915 10.877552 6.129143 7.179264 22 C 6.063022 9.816729 11.701296 7.012788 8.119400 23 C 6.751545 10.110968 11.320307 6.818587 8.209997 24 C 6.280715 9.233293 10.030052 5.663236 7.369396 25 C 4.968436 7.923018 9.064579 4.532110 6.324440 26 C 5.196109 2.367273 3.612935 2.342014 2.887894 27 C 6.352440 3.616700 2.342122 2.627631 3.656511 28 C 7.499001 4.070732 1.339461 4.009259 4.610978 29 C 7.723534 3.611985 2.343712 4.918388 4.958578 30 C 6.809031 2.344339 3.599315 4.772158 4.416187 31 C 5.508464 1.358186 4.052408 3.662861 3.382540 32 H 8.245924 6.284473 6.279723 4.899076 3.110434 33 H 6.276699 2.707040 5.706324 4.608125 2.128161 34 H 4.198880 4.761283 5.713484 0.969119 3.361268 35 H 2.833448 2.346313 6.086072 3.345492 4.031551 36 H 2.447652 7.109454 10.562906 6.080040 6.841009 37 H 4.415205 8.577311 11.375606 6.623598 7.382756 38 H 6.760813 10.660604 12.741918 8.029913 8.952697 39 H 7.103610 9.694502 9.900812 5.846866 7.722037 40 H 4.904707 7.334315 8.065373 3.682708 5.836876 41 H 6.510432 4.498882 2.587479 2.230359 3.894630 42 H 8.747238 4.499481 2.580169 5.956852 5.918907 43 H 7.236550 2.554084 4.496844 5.736533 5.077268 44 H 3.719159 2.312930 6.376096 3.345704 2.054689 45 H 3.612809 3.890825 6.708402 2.588783 2.049054 46 H 4.228096 4.800593 5.422448 2.540390 5.189303 47 H 3.536857 4.578665 6.415354 3.889748 5.936378 48 H 4.640888 3.726993 4.690211 3.248677 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789164 6.651574 0.000000 9 N 9.721717 11.942464 7.610705 0.000000 10 C 1.318245 1.356455 6.091769 10.757574 0.000000 11 C 2.203851 1.314115 5.746162 11.695580 2.078488 12 C 2.430450 3.584108 3.283103 9.918465 3.457620 13 C 3.221843 4.405797 2.963317 9.986804 4.230461 14 C 4.648973 5.823606 2.467782 10.018829 5.719007 15 C 5.703293 6.883003 3.142089 10.299143 6.731291 16 C 4.935975 6.455215 1.300119 8.868126 6.158530 17 C 6.394580 8.085771 2.300854 7.743567 7.658981 18 C 5.661608 7.580928 1.375931 6.846026 6.970907 19 C 8.792095 11.025206 6.468955 1.158634 9.884895 20 C 6.125204 8.232588 2.455165 5.380107 7.419471 21 C 7.069031 9.143599 3.722329 4.820157 8.319647 22 C 7.816421 9.966064 4.862432 3.501061 9.016401 23 C 7.734713 9.966837 5.073005 2.586768 8.902566 24 C 6.876906 9.133821 4.233120 3.505125 8.061399 25 C 6.021283 8.234975 2.855526 4.824524 7.281146 26 C 3.702396 4.172076 4.422301 11.350019 4.319114 27 C 4.082559 4.502901 5.190488 11.583483 4.515743 28 C 5.068577 4.942444 6.532408 12.913176 5.204852 29 C 5.672065 5.102347 7.190799 13.960971 5.690903 30 C 5.400590 4.801286 6.662736 13.776247 5.528803 31 C 4.468182 4.327003 5.338327 12.531547 4.866856 32 H 2.092486 2.143154 6.809880 10.745505 1.076927 33 H 3.226183 2.143895 6.093657 12.474173 3.137061 34 H 3.386234 5.292492 2.029900 8.173753 4.614622 35 H 5.083474 5.901757 3.315725 10.920562 6.032928 36 H 7.280693 8.951966 3.338923 7.695927 8.525982 37 H 7.417280 9.360905 4.060845 5.622469 8.649441 38 H 8.652851 10.755626 5.819696 3.476952 9.817743 39 H 7.105111 9.360088 4.870886 3.484914 8.220653 40 H 5.547948 7.729006 2.501252 5.639041 6.798068 41 H 3.997207 4.827244 4.948763 10.816050 4.534241 42 H 6.587790 5.791737 8.259890 14.972125 6.464735 43 H 6.157790 5.301262 7.411719 14.657554 6.202013 44 H 3.273982 3.914145 3.771801 10.651469 4.104318 45 H 2.579393 4.189951 2.672808 8.938216 3.785604 46 H 5.611709 7.032357 2.938105 9.551421 6.684053 47 H 6.658599 7.847836 3.447487 10.482986 7.723560 48 H 5.917148 6.798896 4.142326 11.246176 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498937 2.477773 17 C 7.071924 4.645327 4.779247 3.903468 4.685975 18 C 6.696427 4.258336 4.247305 3.658530 4.333345 19 C 10.704250 8.841615 8.905057 8.891498 9.204080 20 C 7.523763 5.235914 5.261354 4.916232 5.447542 21 C 8.466679 6.264484 6.496408 6.126551 6.741818 22 C 9.421363 7.344398 7.562092 7.319314 7.844904 23 C 9.536807 7.549550 7.604733 7.516075 7.880247 24 C 8.707897 6.719750 6.581236 6.570253 6.810115 25 C 7.670288 5.523559 5.328726 5.212406 5.507987 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943418 3.625349 2.523350 3.559702 3.579295 28 C 4.531429 4.763603 3.792511 4.700383 4.584065 29 C 4.582508 5.102001 4.331937 5.070115 5.086045 30 C 3.997520 4.386579 3.831889 4.401464 4.703012 31 C 3.290445 3.087007 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830805 3.658676 4.710733 5.873552 34 H 4.603843 2.599571 1.920296 2.527236 3.068569 35 H 4.668593 2.762351 2.159361 1.090497 2.156212 36 H 7.948896 5.591266 5.831109 4.937208 5.689535 37 H 8.607059 6.406926 6.778224 6.291640 7.028668 38 H 10.224484 8.199128 8.518515 8.249809 8.826497 39 H 9.038656 7.190315 6.928531 7.044338 7.142365 40 H 7.165393 5.052526 4.618479 4.582894 4.722876 41 H 4.418948 3.873270 2.715411 3.788723 3.673366 42 H 5.406027 6.148922 5.411200 6.114230 6.043619 43 H 4.481824 5.046264 4.675635 5.087273 5.452008 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142463 4.161618 2.760316 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235993 2.801832 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022228 2.496051 3.710363 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397101 26 C 3.835455 6.193558 5.732098 10.294078 6.750918 27 C 4.835447 7.200592 6.552169 10.588691 7.394055 28 C 6.077622 8.476373 7.895285 11.935722 8.770104 29 C 6.520180 8.906954 8.515510 12.945049 9.535680 30 C 5.821420 8.120837 7.908250 12.713389 9.053192 31 C 4.491694 6.768294 6.556201 11.450779 7.717602 32 H 7.019730 8.422474 7.637399 9.956725 7.914734 33 H 5.498907 7.237813 7.041693 11.446357 8.022496 34 H 2.529527 4.276041 3.264167 7.120493 3.851954 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756429 4.016533 2.671388 4.586374 2.141196 41 H 4.860433 7.124756 6.299125 9.863630 6.960389 42 H 7.577931 9.966657 9.588025 13.970049 10.605074 43 H 6.461996 8.660897 8.591088 13.577655 9.806501 44 H 3.060617 4.679175 4.609131 9.551274 5.750786 45 H 2.612796 3.914383 3.434867 7.857987 4.297225 46 H 2.746476 4.795078 4.156551 8.493013 5.033084 47 H 2.700464 4.527342 4.398594 9.380591 5.563012 48 H 3.426835 5.714412 5.382093 10.168011 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053887 9.029216 7.937264 6.724689 27 C 8.714700 9.636471 9.416522 8.208718 7.112202 28 C 10.091514 11.018849 10.782768 9.556896 8.479011 29 C 10.813082 11.837583 11.731425 10.566279 9.411067 30 C 10.258623 11.376336 11.430808 10.364251 9.128767 31 C 8.899550 10.035875 10.144042 9.126351 7.864616 32 H 8.766219 9.322832 9.097474 8.272119 7.647440 33 H 8.957873 10.007931 10.220190 9.410070 8.289027 34 H 5.171741 6.047486 5.879179 4.757094 3.587604 35 H 6.790269 8.055139 8.380814 7.520632 6.149030 36 H 2.920027 4.238647 5.259848 5.269689 4.275325 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304941 9.114515 8.760840 7.496315 6.497343 42 H 11.888734 12.904881 12.773581 11.589034 10.452535 43 H 10.959297 12.127316 12.268061 11.252485 9.987169 44 H 6.678119 7.855378 8.218784 7.485592 6.241777 45 H 5.251060 6.310033 6.565195 5.828756 4.665913 46 H 6.391700 7.365631 7.231939 6.067398 4.845294 47 H 6.770589 7.910649 8.043894 7.063542 5.760949 48 H 7.795470 8.883883 8.868133 7.746133 6.474175 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219405 5.217192 5.837703 6.421917 6.417060 33 H 3.299354 4.156641 4.572553 4.310209 3.475509 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936446 4.873789 4.939438 4.025438 36 H 7.237583 8.269570 9.538232 9.933410 9.099128 37 H 8.289504 9.135564 10.493399 11.097888 10.419954 38 H 10.022311 10.652037 12.034725 12.820195 12.310165 39 H 8.176293 8.266918 9.568600 10.673197 10.610429 40 H 5.921107 6.188405 7.535819 8.523247 8.337650 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356483 3.618679 4.725465 5.487679 5.321960 47 H 3.999976 4.622963 5.535493 5.919130 5.450318 48 H 2.664986 3.048434 3.806706 4.220468 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842015 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252815 5.157680 0.000000 35 H 2.790453 7.032583 4.431222 3.528523 0.000000 36 H 7.750782 9.266403 8.091048 5.310266 5.194023 37 H 9.043791 9.166887 9.002300 5.702562 6.803442 38 H 10.955895 10.101537 10.795747 7.067898 8.924629 39 H 9.443335 8.329719 9.800520 5.026520 8.055899 40 H 7.130445 7.186669 7.784759 2.795178 5.600136 41 H 3.357011 5.088607 4.841911 3.145996 4.416491 42 H 3.376704 7.120416 5.082406 6.901674 5.937982 43 H 2.127786 7.110581 3.742441 6.533516 4.513869 44 H 2.948577 5.147012 2.581322 3.520629 2.464786 45 H 4.132131 4.646103 3.732569 2.361636 3.245275 46 H 4.347507 7.416415 6.336814 2.607520 3.053049 47 H 4.501468 8.586352 6.694001 3.903178 2.518046 48 H 3.199106 7.636110 5.733035 3.698602 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198209 8.838701 10.154476 7.450108 5.522671 42 H 10.988247 12.176648 13.891997 11.657944 9.545080 43 H 9.585846 11.034335 13.026399 11.553243 9.242460 44 H 5.546351 6.652820 8.645533 8.045793 5.849789 45 H 4.817974 5.401879 7.141777 6.379174 4.346121 46 H 5.810455 6.836008 8.392488 6.285619 3.953930 47 H 5.427323 6.972958 8.846553 7.466402 5.083478 48 H 6.717022 8.086100 9.876455 7.999760 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689127 0.000000 45 H 4.473070 7.183198 6.118077 1.769820 0.000000 46 H 3.387632 6.440858 6.184000 4.647813 4.310883 47 H 4.739939 6.824274 6.074691 4.784558 4.893271 48 H 3.332806 5.111112 4.706337 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116659921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718634080 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000010 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000389 -0.000001678 -0.000001638 2 9 0.000000031 -0.000000583 -0.000000662 3 9 0.000002368 0.000001741 0.000001116 4 8 0.000000593 0.000000558 0.000000295 5 7 -0.000001032 0.000000337 0.000000817 6 7 -0.000001070 0.000000939 0.000001379 7 7 -0.000001382 0.000000985 0.000001607 8 7 0.000000194 -0.000000572 -0.000000578 9 7 -0.000001259 0.000000480 0.000000888 10 6 -0.000001412 0.000001300 0.000001841 11 6 -0.000001142 0.000000543 0.000000905 12 6 -0.000000671 -0.000000103 0.000000095 13 6 0.000000386 0.000000063 0.000000027 14 6 0.000000686 -0.000000564 -0.000000821 15 6 0.000001676 -0.000000415 -0.000001004 16 6 -0.000000036 -0.000000768 -0.000000988 17 6 -0.000000769 -0.000001505 -0.000001492 18 6 -0.000000544 -0.000000864 -0.000000768 19 6 -0.000001033 0.000000212 0.000000685 20 6 -0.000000652 -0.000000596 -0.000000406 21 6 -0.000001293 -0.000000940 -0.000000551 22 6 -0.000001439 -0.000000662 -0.000000267 23 6 -0.000000988 -0.000000021 0.000000257 24 6 -0.000000275 0.000000275 0.000000435 25 6 -0.000000110 -0.000000004 0.000000040 26 6 0.000000776 0.000000331 0.000000121 27 6 0.000001432 0.000000908 0.000000452 28 6 0.000001869 0.000001140 0.000000599 29 6 0.000001689 0.000000793 0.000000372 30 6 0.000001128 0.000000209 -0.000000145 31 6 0.000000650 0.000000021 -0.000000260 32 1 -0.000001524 0.000001711 0.000002381 33 1 -0.000001167 0.000000173 0.000000528 34 1 0.000000349 0.000000310 0.000000368 35 1 0.000000443 -0.000000860 -0.000001151 36 1 -0.000001119 -0.000001922 -0.000001698 37 1 -0.000001740 -0.000001387 -0.000000951 38 1 -0.000001970 -0.000000911 -0.000000304 39 1 0.000000143 0.000000742 0.000000769 40 1 0.000000374 0.000000262 0.000000074 41 1 0.000001558 0.000001164 0.000000825 42 1 0.000002043 0.000001031 0.000000408 43 1 0.000000940 -0.000000042 -0.000000395 44 1 -0.000000943 -0.000000505 -0.000000263 45 1 -0.000001000 -0.000000194 0.000000156 46 1 0.000001840 -0.000000061 -0.000000636 47 1 0.000001782 -0.000000870 -0.000001509 48 1 0.000002006 -0.000000201 -0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002381 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000030 Search for a local minimum. Step number 89 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 54 55 56 58 59 60 61 62 64 65 67 69 70 71 72 74 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= 3.18D-12 DEPred=-8.56D-12 R=-3.72D-01 Trust test=-3.72D-01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00031 0.00141 0.00216 0.00576 0.00608 Eigenvalues --- 0.00738 0.00765 0.01021 0.01147 0.01499 Eigenvalues --- 0.01635 0.01855 0.01904 0.01990 0.02075 Eigenvalues --- 0.02138 0.02143 0.02158 0.02161 0.02186 Eigenvalues --- 0.02218 0.02226 0.02250 0.02271 0.02302 Eigenvalues --- 0.02311 0.02348 0.02441 0.02455 0.02537 Eigenvalues --- 0.02624 0.03472 0.03816 0.04486 0.04730 Eigenvalues --- 0.04851 0.04996 0.05155 0.05431 0.05509 Eigenvalues --- 0.05593 0.05702 0.05888 0.06924 0.07424 Eigenvalues --- 0.08376 0.08572 0.09120 0.09310 0.11852 Eigenvalues --- 0.13326 0.13901 0.14767 0.14982 0.15111 Eigenvalues --- 0.15547 0.15791 0.15894 0.15913 0.16000 Eigenvalues --- 0.16011 0.16034 0.16121 0.16297 0.17279 Eigenvalues --- 0.18621 0.19014 0.20163 0.20870 0.21443 Eigenvalues --- 0.21909 0.22066 0.22406 0.22731 0.23034 Eigenvalues --- 0.23296 0.23660 0.23887 0.24937 0.25144 Eigenvalues --- 0.25443 0.25526 0.26476 0.26864 0.27683 Eigenvalues --- 0.28374 0.28641 0.29058 0.31240 0.31907 Eigenvalues --- 0.33645 0.34096 0.35476 0.36133 0.37693 Eigenvalues --- 0.38013 0.38569 0.39612 0.41304 0.41810 Eigenvalues --- 0.43325 0.43813 0.44129 0.45342 0.45924 Eigenvalues --- 0.46304 0.46379 0.46650 0.46905 0.47369 Eigenvalues --- 0.48440 0.48849 0.48986 0.49495 0.49955 Eigenvalues --- 0.50526 0.50699 0.51552 0.52009 0.52961 Eigenvalues --- 0.54553 0.55307 0.56322 0.57782 0.59532 Eigenvalues --- 0.60753 0.61548 0.62372 0.62880 0.64168 Eigenvalues --- 0.64994 0.65382 0.66925 0.67376 0.68673 Eigenvalues --- 0.75587 0.78329 1.40102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.09774818D-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= 3.13033398D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88672 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 -0.00000 0.00000 -0.00000 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2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10171 A63 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 0.00000 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0.00000 -1.00951 D48 0.06410 -0.00000 0.00000 0.00001 0.00001 0.06411 D49 -3.07967 -0.00000 0.00000 0.00001 0.00001 -3.07966 D50 2.15691 -0.00000 0.00000 0.00001 0.00001 2.15692 D51 -0.98686 -0.00000 0.00000 0.00001 0.00001 -0.98686 D52 -2.02272 0.00000 0.00000 0.00001 0.00001 -2.02272 D53 1.11669 0.00000 0.00000 0.00001 0.00001 1.11670 D54 1.01117 0.00000 0.00000 -0.00003 -0.00003 1.01114 D55 3.10837 0.00000 0.00000 -0.00004 -0.00004 3.10833 D56 -1.07534 0.00000 0.00000 -0.00003 -0.00003 -1.07538 D57 -1.11554 -0.00000 0.00000 -0.00004 -0.00004 -1.11558 D58 0.98165 -0.00000 0.00000 -0.00004 -0.00004 0.98161 D59 3.08113 -0.00000 0.00000 -0.00004 -0.00004 3.08109 D60 3.08635 0.00000 0.00000 -0.00004 -0.00004 3.08632 D61 -1.09963 0.00000 0.00000 -0.00004 -0.00004 -1.09967 D62 0.99984 -0.00000 0.00000 -0.00004 -0.00004 0.99980 D63 2.30277 0.00000 0.00000 -0.00001 -0.00001 2.30276 D64 -0.84485 0.00000 0.00000 -0.00001 -0.00001 -0.84487 D65 -1.84243 0.00000 0.00000 -0.00001 -0.00001 -1.84244 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-0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.527009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904992 8.064269 6.675683 2 9 0 -1.752086 11.004210 3.035854 3 9 0 2.296287 9.258771 -0.100052 4 8 0 1.182304 8.323122 4.443763 5 7 0 1.088880 11.261553 5.002154 6 7 0 2.345378 11.047032 5.440376 7 7 0 2.230217 12.965954 4.247752 8 7 0 -0.469172 7.321279 6.504817 9 7 0 3.560765 4.031844 12.060183 10 6 0 2.985836 12.095753 4.963127 11 6 0 1.043401 12.403335 4.290484 12 6 0 0.041205 10.303157 5.229374 13 6 0 0.060701 9.131453 4.219254 14 6 0 -1.251237 8.299390 4.378407 15 6 0 -1.236362 7.070977 3.468132 16 6 0 -1.416642 7.872536 5.805728 17 6 0 -2.172762 7.350942 8.051049 18 6 0 -0.872583 7.022508 7.785904 19 6 0 2.813044 4.542559 11.337331 20 6 0 0.073907 6.393689 8.712186 21 6 0 -0.174389 6.353263 10.086973 22 6 0 0.717510 5.746373 10.949450 23 6 0 1.888251 5.170105 10.448218 24 6 0 2.150226 5.213643 9.076956 25 6 0 1.249535 5.820164 8.221411 26 6 0 0.169074 9.642186 2.794987 27 6 0 1.207079 9.216995 1.972968 28 6 0 1.289266 9.684008 0.674053 29 6 0 0.369454 10.570361 0.144957 30 6 0 -0.666711 11.007040 0.957902 31 6 0 -0.744674 10.537907 2.253323 32 1 0 4.037250 12.242211 5.144376 33 1 0 0.133806 12.770087 3.844041 34 1 0 1.064426 7.914953 5.314792 35 1 0 -2.087816 8.945208 4.109638 36 1 0 -2.732574 7.191877 8.956077 37 1 0 -1.064113 6.817067 10.490088 38 1 0 0.522100 5.721034 12.011682 39 1 0 3.056805 4.769785 8.691784 40 1 0 1.444504 5.849803 7.159647 41 1 0 1.945702 8.532839 2.358637 42 1 0 0.472431 10.911516 -0.874167 43 1 0 -1.409225 11.707129 0.604456 44 1 0 -0.910992 10.826184 5.183045 45 1 0 0.174126 9.901070 6.231351 46 1 0 -0.369830 6.455017 3.699062 47 1 0 -2.138599 6.477977 3.608823 48 1 0 -1.178073 7.372877 2.423923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625005 5.410156 0.000000 4 O 4.664168 4.216762 4.771022 0.000000 5 N 5.382781 3.464628 5.612617 2.992474 0.000000 6 N 6.163541 4.751081 5.822082 3.125006 1.347904 7 N 7.502781 4.601725 5.714104 4.763657 2.185579 8 N 2.552342 5.219536 7.417947 2.824714 4.495695 9 N 9.330558 12.580890 13.296277 9.059912 10.401667 10 C 7.340815 5.230081 5.844633 4.213693 2.072645 11 C 6.332967 3.368441 5.543899 4.085453 1.346184 12 C 3.972972 2.918715 5.880384 2.416574 1.437975 13 C 3.996031 2.862490 4.865229 1.400641 2.491467 14 C 2.840364 3.060939 5.793266 2.434534 3.826175 15 C 3.749578 3.990383 5.477042 2.893038 5.031987 16 C 1.734580 4.194295 7.112364 2.968585 4.290548 17 C 1.713659 6.218964 9.489607 5.021366 5.935229 18 C 2.539398 6.260228 8.788112 4.133288 5.437473 19 C 8.174921 11.467688 12.382383 8.029524 9.394258 20 C 3.976434 7.537367 9.529072 4.813595 6.204080 21 C 4.692614 8.592945 10.877577 6.129175 7.179313 22 C 6.063023 9.816759 11.701323 7.012820 8.119449 23 C 6.751547 10.110983 11.320322 6.818604 8.210015 24 C 6.280717 9.233289 10.030049 5.663234 7.369374 25 C 4.968438 7.923008 9.064571 4.532102 6.324408 26 C 5.196104 2.367273 3.612934 2.342013 2.887902 27 C 6.352435 3.616700 2.342121 2.627632 3.656522 28 C 7.498994 4.070732 1.339461 4.009260 4.610993 29 C 7.723527 3.611986 2.343711 4.918387 4.958596 30 C 6.809025 2.344340 3.599315 4.772158 4.416203 31 C 5.508459 1.358187 4.052408 3.662860 3.382551 32 H 8.245897 6.284499 6.279801 4.899065 3.110435 33 H 6.276720 2.707042 5.706271 4.608092 2.128161 34 H 4.198880 4.761281 5.713481 0.969118 3.361260 35 H 2.833445 2.346320 6.086064 3.345492 4.031555 36 H 2.447651 7.109450 10.562905 6.080047 6.841000 37 H 4.415205 8.577359 11.375644 6.623643 7.382835 38 H 6.760813 10.660645 12.741955 8.029952 8.952769 39 H 7.103612 9.694484 9.900796 5.846849 7.721991 40 H 4.904711 7.334287 8.065347 3.682673 5.836803 41 H 6.510428 4.498882 2.587477 2.230360 3.894638 42 H 8.747230 4.499482 2.580169 5.956851 5.918926 43 H 7.236542 2.554084 4.496844 5.736532 5.077284 44 H 3.719163 2.312912 6.376091 3.345705 2.054691 45 H 3.612787 3.890812 6.708411 2.588786 2.049052 46 H 4.228121 4.800587 5.422406 2.540377 5.189284 47 H 3.536850 4.578697 6.415355 3.889741 5.936378 48 H 4.640877 3.727000 4.690226 3.248707 5.187307 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789150 6.651571 0.000000 9 N 9.721722 11.942477 7.610707 0.000000 10 C 1.318245 1.356455 6.091756 10.757573 0.000000 11 C 2.203850 1.314115 5.746167 11.695607 2.078488 12 C 2.430449 3.584109 3.283114 9.918499 3.457620 13 C 3.221852 4.405793 2.963325 9.986823 4.230466 14 C 4.648974 5.823608 2.467782 10.018832 5.719009 15 C 5.703299 6.883003 3.142083 10.299131 6.731296 16 C 4.935960 6.455213 1.300119 8.868128 6.158519 17 C 6.394551 8.085768 2.300854 7.743571 7.658957 18 C 5.661588 7.580926 1.375932 6.846029 6.970889 19 C 8.792096 11.025216 6.468958 1.158634 9.884891 20 C 6.125188 8.232588 2.455165 5.380109 7.419455 21 C 7.069056 9.143648 3.722337 4.820158 8.319676 22 C 7.816447 9.966112 4.862438 3.501062 9.016429 23 C 7.734708 9.966844 5.073007 2.586769 8.902557 24 C 6.876861 9.133780 4.233116 3.505127 8.061344 25 C 6.021227 8.234927 2.855520 4.824525 7.281084 26 C 3.702429 4.172083 4.422307 11.350038 4.319141 27 C 4.082607 4.502904 5.190492 11.583503 4.515781 28 C 5.068634 4.942458 6.532412 12.913196 5.204904 29 C 5.672121 5.102375 7.190803 13.960991 5.690961 30 C 5.400634 4.801317 6.662741 13.776268 5.528853 31 C 4.468214 4.327024 5.338333 12.531567 4.866891 32 H 2.092487 2.143154 6.809861 10.745490 1.076928 33 H 3.226183 2.143894 6.093671 12.474211 3.137061 34 H 3.386226 5.292471 2.029909 8.173772 4.614605 35 H 5.083478 5.901770 3.315726 10.920567 6.032937 36 H 7.280657 8.951960 3.338923 7.695934 8.525953 37 H 7.417333 9.360992 4.060858 5.622469 8.649504 38 H 8.652899 10.755703 5.819705 3.476953 9.817799 39 H 7.105041 9.360014 4.870878 3.484917 8.220568 40 H 5.547851 7.728912 2.501239 5.639042 6.797963 41 H 3.997252 4.827237 4.948768 10.816071 4.534270 42 H 6.587849 5.791769 8.259893 14.972145 6.464799 43 H 6.157832 5.301300 7.411723 14.657574 6.202064 44 H 3.273979 3.914151 3.771822 10.651511 4.104319 45 H 2.579381 4.189951 2.672814 8.938255 3.785597 46 H 5.611696 7.032326 2.938118 9.551424 6.684030 47 H 6.658596 7.847843 3.447452 10.482929 7.723561 48 H 5.917188 6.798920 4.142330 11.246182 6.789054 11 12 13 14 15 11 C 0.000000 12 C 2.509314 0.000000 13 C 3.417014 1.547131 0.000000 14 C 4.702707 2.531726 1.561678 0.000000 15 C 5.857271 3.896298 2.547963 1.528993 0.000000 16 C 5.373632 2.892304 2.506854 1.498936 2.477772 17 C 7.071932 4.645328 4.779250 3.903468 4.685973 18 C 6.696437 4.258347 4.247313 3.658531 4.333340 19 C 10.704275 8.841647 8.905075 8.891500 9.204068 20 C 7.523777 5.235933 5.261366 4.916233 5.447534 21 C 8.466739 6.264536 6.496440 6.126560 6.741806 22 C 9.421422 7.344450 7.562123 7.319322 7.844890 23 C 9.536828 7.549579 7.604749 7.516077 7.880236 24 C 8.707873 6.719748 6.581232 6.570247 6.810108 25 C 7.670256 5.523547 5.328717 5.212399 5.507983 26 C 3.259586 2.525762 1.516947 2.515472 3.006574 27 C 3.943403 3.625354 2.523350 3.559698 3.579289 28 C 4.531419 4.763607 3.792511 4.700378 4.584060 29 C 4.582509 5.102003 4.331937 5.070113 5.086043 30 C 3.997527 4.386578 3.831888 4.401464 4.703015 31 C 3.290449 3.087004 2.547867 3.127866 3.706363 32 H 3.117407 4.442469 5.132798 6.640831 7.573800 33 H 1.077581 2.830807 3.658659 4.710735 5.873545 34 H 4.603827 2.599576 1.920296 2.527232 3.068561 35 H 4.668605 2.762349 2.159359 1.090497 2.156211 36 H 7.948902 5.591264 5.831109 4.937207 5.689535 37 H 8.607154 6.407002 6.778271 6.291657 7.028656 38 H 10.224569 8.199196 8.518555 8.249820 8.826481 39 H 9.038602 7.190294 6.928514 7.044328 7.142359 40 H 7.165317 5.052481 4.618446 4.582880 4.722879 41 H 4.418928 3.873276 2.715412 3.788719 3.673357 42 H 5.406029 6.148925 5.411200 6.114227 6.043615 43 H 4.481838 5.046261 4.675634 5.087273 5.452011 44 H 2.665281 1.087374 2.178347 2.673555 4.141059 45 H 3.283891 1.087797 2.157247 2.833804 4.199319 46 H 6.142433 4.161609 2.760302 2.154088 1.087939 47 H 6.760152 4.691454 3.500069 2.167306 1.088796 48 H 5.807280 4.236005 2.801850 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718654 6.598858 5.687409 0.000000 20 C 3.585558 2.530011 1.466034 4.221485 0.000000 21 C 4.709611 3.022225 2.496053 3.710364 1.397614 22 C 5.960960 4.396481 3.763633 2.447628 2.416318 23 C 6.306993 5.195603 4.259286 1.428138 2.793351 24 C 5.522064 4.930391 3.751824 2.449280 2.415919 25 C 4.142011 3.752921 2.477636 3.712922 1.397101 26 C 3.835455 6.193559 5.732104 10.294096 6.750928 27 C 4.835445 7.200593 6.552175 10.588709 7.394065 28 C 6.077620 8.476373 7.895290 11.935740 8.770113 29 C 6.520179 8.906953 8.515515 12.945067 9.535688 30 C 5.821420 8.120835 7.908255 12.713408 9.053201 31 C 4.491695 6.768294 6.556207 11.450797 7.717612 32 H 7.019714 8.422441 7.637371 9.956707 7.914706 33 H 5.498920 7.237839 7.041717 11.446394 8.022523 34 H 2.529529 4.276049 3.264178 7.120512 3.851968 35 H 2.116086 4.252483 4.323020 9.779636 5.689178 36 H 3.481332 1.075996 2.203986 6.591140 2.927955 37 H 4.814719 2.731857 2.718731 4.574227 2.152969 38 H 6.848470 5.060187 4.636396 2.663076 3.397059 39 H 6.161827 5.866965 4.619033 2.666453 3.396345 40 H 3.756421 4.016543 2.671390 4.586375 2.141197 41 H 4.860432 7.124758 6.299132 9.863648 6.960400 42 H 7.577929 9.966655 9.588029 13.970067 10.605082 43 H 6.461996 8.660894 8.591092 13.577673 9.806508 44 H 3.060629 4.679190 4.609154 9.551315 5.750815 45 H 2.612785 3.914375 3.434873 7.858024 4.297244 46 H 2.746492 4.795105 4.156571 8.493017 5.033098 47 H 2.700446 4.527317 4.398558 9.380535 5.562967 48 H 3.426833 5.714406 5.382093 10.168016 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405171 1.397839 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406077 1.382415 0.000000 26 C 8.006749 9.053916 9.029231 7.937259 6.724680 27 C 8.714728 9.636499 9.416537 8.208715 7.112194 28 C 10.091542 11.018877 10.782783 9.556893 8.479003 29 C 10.813110 11.837612 11.731440 10.566276 9.411059 30 C 10.258652 11.376366 11.430824 10.364247 9.128759 31 C 8.899581 10.035906 10.144057 9.126346 7.864607 32 H 8.766235 9.322847 9.097451 8.272050 7.647365 33 H 8.957947 10.008002 10.220223 9.410058 8.289008 34 H 5.171775 6.047517 5.879196 4.757092 3.587596 35 H 6.790280 8.055149 8.380818 7.520627 6.149023 36 H 2.920018 4.238643 5.259854 5.269701 4.275338 37 H 1.081306 2.128750 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148095 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139818 1.079924 41 H 8.304969 9.114544 8.760856 7.496313 6.497336 42 H 11.888761 12.904909 12.773596 11.589030 10.452526 43 H 10.959326 12.127345 12.268075 11.252480 9.987160 44 H 6.678181 7.855439 8.218822 7.485600 6.241777 45 H 5.251115 6.310089 6.565227 5.828757 4.665901 46 H 6.391710 7.365637 7.231945 6.067408 4.845309 47 H 6.770531 7.910588 8.043841 7.063501 5.760914 48 H 7.795469 8.883882 8.868137 7.746142 6.474185 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712959 2.384857 1.379956 32 H 5.219440 5.217244 5.837775 6.421993 6.417123 33 H 3.299322 4.156596 4.572504 4.310167 3.475480 34 H 3.183457 3.589352 4.971576 5.853321 5.616077 35 H 2.703265 3.936440 4.873783 4.939433 4.025436 36 H 7.237583 8.269569 9.538230 9.933407 9.099124 37 H 8.289549 9.135606 10.493441 11.097931 10.419999 38 H 10.022351 10.652076 12.034764 12.820235 12.310206 39 H 8.176276 8.266901 9.568584 10.673181 10.610412 40 H 5.921076 6.188375 7.535792 8.523219 8.337623 41 H 2.139500 1.078135 2.143344 3.396533 3.861144 42 H 3.894345 3.393713 2.137985 1.079632 2.159455 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875972 4.168969 5.145552 5.204548 4.236061 45 H 3.446106 4.434950 5.672232 6.126198 5.453388 46 H 3.356458 3.618642 4.725427 5.487646 5.321936 47 H 3.999988 4.622965 5.535501 5.919148 5.450344 48 H 2.665006 3.048455 3.806722 4.220478 3.951942 31 32 33 34 35 31 C 0.000000 32 H 5.842058 0.000000 33 H 2.878322 4.148060 0.000000 34 H 4.418746 5.252798 5.157663 0.000000 35 H 2.790453 7.032592 4.431236 3.528519 0.000000 36 H 7.750779 9.266362 8.091074 5.310273 5.194021 37 H 9.043837 9.166937 9.002411 5.702607 6.803462 38 H 10.955937 10.101580 10.795846 7.067937 8.924643 39 H 9.443318 8.329618 9.800478 5.026503 8.055889 40 H 7.130416 7.186552 7.784697 2.795138 5.600122 41 H 3.357010 5.088650 4.841866 3.145995 4.416484 42 H 3.376703 7.120502 5.082365 6.901671 5.937976 43 H 2.127785 7.110645 3.742423 6.533514 4.513867 44 H 2.948565 5.147011 2.581336 3.520638 2.464790 45 H 4.132126 4.646094 3.732578 2.361647 3.245262 46 H 4.347489 7.416394 6.336780 2.607505 3.053047 47 H 4.501493 8.586352 6.694013 3.903152 2.518059 48 H 3.199118 7.636156 5.733031 3.698617 2.478204 36 37 38 39 40 36 H 0.000000 37 H 2.297267 0.000000 38 H 4.700319 2.456136 0.000000 39 H 6.281185 4.940367 4.283845 0.000000 40 H 4.740917 4.280256 4.940613 2.472529 0.000000 41 H 8.198211 8.838742 10.154515 7.450092 5.522642 42 H 10.988243 12.176690 13.892037 11.657927 9.545053 43 H 9.585840 11.034380 13.026440 11.553226 9.242432 44 H 5.546361 6.652907 8.645611 8.045783 5.849759 45 H 4.817962 5.401958 7.141849 6.379157 4.346073 46 H 5.810484 6.836018 8.392492 6.285627 3.953952 47 H 5.427300 6.972898 8.846486 7.466367 5.083461 48 H 6.717014 8.086095 9.876452 7.999772 5.623588 41 42 43 44 45 41 H 0.000000 42 H 4.275471 0.000000 43 H 4.940527 2.521895 0.000000 44 H 4.625734 6.213772 4.689113 0.000000 45 H 4.473081 7.183202 6.118072 1.769820 0.000000 46 H 3.387591 6.440824 6.183980 4.647812 4.310877 47 H 4.739931 6.824291 6.074721 4.784569 4.893252 48 H 3.332828 5.111118 4.706339 4.428252 4.766205 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766834 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704339 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3105759057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2707733421 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000069 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001006 -0.000001323 -0.000001832 2 9 0.000000237 -0.000000774 -0.000001262 3 9 0.000002286 0.000001750 0.000001149 4 8 0.000000259 0.000000635 -0.000000172 5 7 -0.000001061 0.000000450 0.000001211 6 7 -0.000000846 0.000000748 0.000001046 7 7 -0.000001500 0.000000684 0.000001849 8 7 0.000000257 -0.000000858 0.000000028 9 7 -0.000001069 0.000000280 0.000001035 10 6 -0.000001536 0.000001588 0.000001920 11 6 -0.000001049 0.000000459 0.000000555 12 6 -0.000000276 -0.000000216 -0.000000146 13 6 0.000000702 0.000000500 0.000000156 14 6 0.000000755 -0.000001139 -0.000000814 15 6 0.000001911 -0.000000526 -0.000001033 16 6 0.000000110 -0.000000607 -0.000000687 17 6 -0.000000130 -0.000001764 -0.000001760 18 6 0.000000215 -0.000000817 -0.000001358 19 6 -0.000001697 0.000000884 0.000000107 20 6 -0.000000843 -0.000000605 -0.000000168 21 6 -0.000000836 -0.000001017 -0.000001012 22 6 -0.000001030 -0.000000856 -0.000000689 23 6 -0.000001017 -0.000000118 0.000000367 24 6 -0.000000594 0.000000350 0.000000862 25 6 -0.000000280 -0.000000010 0.000000279 26 6 0.000000494 0.000000494 0.000000010 27 6 0.000001301 0.000000953 0.000000401 28 6 0.000002462 0.000000726 0.000000563 29 6 0.000001144 0.000001113 0.000000592 30 6 0.000001062 0.000000140 0.000000233 31 6 0.000000226 0.000000014 -0.000000202 32 1 -0.000001575 0.000001671 0.000002387 33 1 -0.000001209 0.000000299 0.000000679 34 1 0.000000328 0.000000105 0.000001258 35 1 -0.000000007 -0.000000558 -0.000001173 36 1 -0.000001368 -0.000001983 -0.000001510 37 1 -0.000001792 -0.000001286 -0.000000849 38 1 -0.000001962 -0.000000875 -0.000000232 39 1 0.000000190 0.000000677 0.000000757 40 1 0.000000277 0.000000254 0.000000062 41 1 0.000001842 0.000000908 0.000000982 42 1 0.000002101 0.000001192 0.000000019 43 1 0.000000963 0.000000022 -0.000000520 44 1 -0.000000947 -0.000000546 -0.000000192 45 1 -0.000000956 -0.000000110 0.000000444 46 1 0.000001833 -0.000000051 -0.000000443 47 1 0.000001511 -0.000000837 -0.000001568 48 1 0.000002120 -0.000000017 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000001033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000995 RMS 0.000000223 Search for a local minimum. Step number 90 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= 5.46D-11 DEPred=-6.53D-12 R=-8.36D+00 Trust test=-8.36D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00183 0.00238 0.00293 0.00527 0.00565 Eigenvalues --- 0.00685 0.00847 0.01004 0.01418 0.01525 Eigenvalues --- 0.01617 0.01848 0.01869 0.01986 0.02021 Eigenvalues --- 0.02138 0.02147 0.02156 0.02168 0.02184 Eigenvalues --- 0.02212 0.02234 0.02248 0.02262 0.02294 Eigenvalues --- 0.02313 0.02344 0.02441 0.02483 0.02545 Eigenvalues --- 0.02592 0.03603 0.03864 0.04566 0.04684 Eigenvalues --- 0.04784 0.04919 0.05154 0.05426 0.05587 Eigenvalues --- 0.05597 0.05705 0.05848 0.06935 0.07206 Eigenvalues --- 0.08234 0.08467 0.09042 0.09280 0.11951 Eigenvalues --- 0.13789 0.14127 0.14748 0.14826 0.15166 Eigenvalues --- 0.15566 0.15713 0.15898 0.15920 0.15972 Eigenvalues --- 0.16005 0.16016 0.16119 0.16524 0.17388 Eigenvalues --- 0.18426 0.18985 0.19455 0.21132 0.21314 Eigenvalues --- 0.22008 0.22085 0.22420 0.22718 0.22945 Eigenvalues --- 0.23208 0.23600 0.23796 0.24824 0.25171 Eigenvalues --- 0.25420 0.25532 0.26268 0.26563 0.27303 Eigenvalues --- 0.28362 0.28978 0.29484 0.30843 0.31720 Eigenvalues --- 0.33520 0.35412 0.35646 0.36726 0.37860 Eigenvalues --- 0.38274 0.38523 0.39699 0.40480 0.41674 Eigenvalues --- 0.43060 0.43325 0.43608 0.44958 0.45906 Eigenvalues --- 0.46411 0.46635 0.46754 0.47241 0.47534 Eigenvalues --- 0.48236 0.48524 0.48746 0.49429 0.50048 Eigenvalues --- 0.50057 0.50629 0.51232 0.52228 0.52850 Eigenvalues --- 0.53924 0.54339 0.55671 0.56458 0.59304 Eigenvalues --- 0.60071 0.61499 0.62419 0.62870 0.63661 Eigenvalues --- 0.64461 0.65207 0.66836 0.67084 0.68591 Eigenvalues --- 0.75417 0.78290 1.39525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.59642413D-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= 1.83394278D-03 Quartic linear search produced a step of -0.85886. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 -0.00000 0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60014 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95114 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 -0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 -0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 0.00000 1.97405 A16 1.88672 -0.00000 -0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 -0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 -0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 -0.00000 0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 -0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 -0.00000 -0.00000 -0.00000 1.93822 A28 1.91928 -0.00000 -0.00000 0.00000 -0.00000 1.91928 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 0.00000 1.91403 A32 1.89514 0.00000 -0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 -0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 0.00000 1.89587 A39 1.98503 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 -0.00000 0.00000 2.14216 A41 2.15598 -0.00000 -0.00000 0.00000 -0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 0.00000 2.11098 A44 2.24270 -0.00000 -0.00000 0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 0.00000 1.99028 A46 2.08532 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 0.00000 -0.00000 2.20752 A48 2.11673 0.00000 -0.00000 0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 0.00000 2.07506 A51 2.10858 0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 -0.00000 0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 0.00000 2.07946 A54 2.09217 0.00000 -0.00000 0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 -0.00000 -0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 -0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 -0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 -0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14251 -0.00000 -0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D2 3.13545 0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 -0.00000 0.00000 -3.10944 D5 1.14843 -0.00000 -0.00001 -0.00000 -0.00002 1.14841 D6 -0.95340 -0.00000 -0.00001 -0.00001 -0.00002 -0.95341 D7 -3.03069 0.00000 -0.00001 -0.00000 -0.00002 -3.03071 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07642 0.00000 -0.00000 -0.00000 -0.00000 3.07641 D10 -0.00873 -0.00000 -0.00000 -0.00000 -0.00000 -0.00874 D11 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 -0.00000 0.00000 0.00000 0.00000 -3.07211 D13 0.07871 0.00000 0.00000 0.00000 0.00001 0.07871 D14 -1.41115 0.00000 0.00002 0.00000 0.00002 -1.41113 D15 2.73446 0.00000 0.00002 0.00000 0.00003 2.73448 D16 0.68387 0.00000 0.00002 0.00000 0.00003 0.68389 D17 1.64415 0.00000 0.00002 -0.00000 0.00002 1.64417 D18 -0.49343 0.00000 0.00002 -0.00000 0.00002 -0.49341 D19 -2.54402 0.00000 0.00002 0.00000 0.00002 -2.54400 D20 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00235 D21 3.13088 -0.00000 -0.00000 0.00000 -0.00000 3.13088 D22 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D23 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13850 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 -0.00000 -0.00000 -0.00000 -0.00000 -0.00521 D27 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D28 0.01032 0.00000 0.00000 0.00000 0.00000 0.01033 D29 3.14080 0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.20653 0.00000 0.00002 -0.00000 0.00002 1.20655 D31 -2.96046 -0.00000 0.00002 -0.00000 0.00002 -2.96044 D32 -0.85146 -0.00000 0.00002 -0.00000 0.00001 -0.85145 D33 -2.96095 0.00000 0.00001 -0.00000 0.00001 -2.96093 D34 -0.84476 0.00000 0.00001 -0.00000 0.00001 -0.84474 D35 1.26424 -0.00000 0.00001 -0.00000 0.00001 1.26425 D36 -0.87820 0.00000 0.00001 -0.00000 0.00001 -0.87819 D37 1.23799 0.00000 0.00001 -0.00000 0.00001 1.23800 D38 -2.93620 -0.00000 0.00001 -0.00000 0.00001 -2.93619 D39 -0.96035 -0.00000 0.00000 -0.00000 -0.00000 -0.96036 D40 1.16495 -0.00000 0.00000 -0.00000 -0.00000 1.16495 D41 -3.05618 -0.00000 -0.00000 -0.00000 -0.00000 -3.05618 D42 -3.07239 0.00000 -0.00000 -0.00000 -0.00000 -3.07240 D43 -0.94709 0.00000 -0.00000 -0.00000 -0.00000 -0.94709 D44 1.11497 0.00000 -0.00000 -0.00000 -0.00000 1.11497 D45 1.08631 -0.00000 -0.00000 -0.00000 -0.00000 1.08631 D46 -3.07157 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0.00000 0.00001 0.00001 0.00002 -0.84485 D65 -1.84244 -0.00000 0.00001 0.00001 0.00002 -1.84242 D66 1.29312 -0.00000 0.00001 0.00001 0.00002 1.29314 D67 0.25039 0.00000 0.00001 0.00001 0.00002 0.25041 D68 -2.89724 0.00000 0.00001 0.00001 0.00002 -2.89722 D69 -0.01061 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D70 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D71 3.10263 -0.00000 -0.00001 0.00000 -0.00001 3.10263 D72 -0.02693 -0.00000 -0.00001 0.00000 -0.00001 -0.02693 D73 2.88018 -0.00000 -0.00005 0.00000 -0.00005 2.88013 D74 -0.26203 -0.00000 -0.00005 0.00000 -0.00004 -0.26207 D75 -0.27404 -0.00000 -0.00005 0.00000 -0.00005 -0.27408 D76 2.86694 -0.00000 -0.00005 0.00000 -0.00004 2.86690 D77 3.13005 0.00000 0.00000 0.00000 0.00000 3.13005 D78 -0.03216 0.00000 -0.00000 0.00000 -0.00000 -0.03216 D79 -0.01094 0.00000 -0.00000 0.00000 -0.00000 -0.01094 D80 3.11004 -0.00000 -0.00000 0.00000 -0.00000 3.11004 D81 -3.13320 -0.00000 -0.00000 -0.00000 -0.00000 -3.13320 D82 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 D83 0.00780 -0.00000 0.00000 -0.00000 0.00000 0.00780 D84 -3.14145 -0.00000 0.00000 -0.00000 0.00000 -3.14145 D85 0.00616 -0.00000 0.00000 0.00000 0.00000 0.00616 D86 3.13794 -0.00000 -0.00000 0.00000 -0.00000 3.13793 D87 -3.11500 0.00000 0.00000 0.00000 0.00000 -3.11500 D88 0.01678 0.00000 0.00000 -0.00000 0.00000 0.01678 D89 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D90 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D91 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D92 -3.12999 0.00000 0.00000 -0.00000 0.00000 -3.12998 D93 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D94 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D95 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D97 0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00007 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13925 0.00000 -0.00000 0.00000 0.00000 3.13925 D100 0.00540 0.00000 -0.00000 0.00000 0.00000 0.00540 D101 3.13456 0.00000 0.00000 0.00000 0.00000 3.13456 D102 -0.01707 -0.00000 0.00000 -0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03259 -0.00000 -0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 -0.00000 -0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 -0.00000 -0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 -0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D111 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D116 3.13926 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12994 0.00000 -0.00000 0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.120495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905008 8.064235 6.675672 2 9 0 -1.752084 11.004207 3.035857 3 9 0 2.296306 9.258784 -0.100036 4 8 0 1.182294 8.323101 4.443764 5 7 0 1.088881 11.261542 5.002160 6 7 0 2.345390 11.047014 5.440345 7 7 0 2.230198 12.965957 4.247760 8 7 0 -0.469178 7.321274 6.504812 9 7 0 3.560783 4.031889 12.060186 10 6 0 2.985835 12.095745 4.963100 11 6 0 1.043383 12.403337 4.290509 12 6 0 0.041211 10.303143 5.229384 13 6 0 0.060700 9.131443 4.219258 14 6 0 -1.251245 8.299388 4.378404 15 6 0 -1.236376 7.070982 3.468119 16 6 0 -1.416652 7.872525 5.805723 17 6 0 -2.172774 7.350907 8.051036 18 6 0 -0.872590 7.022492 7.785895 19 6 0 2.813056 4.542594 11.337332 20 6 0 0.073904 6.393684 8.712180 21 6 0 -0.174373 6.353299 10.086970 22 6 0 0.717531 5.746420 10.949450 23 6 0 1.888257 5.170125 10.448217 24 6 0 2.150213 5.213623 9.076950 25 6 0 1.249517 5.820132 8.221402 26 6 0 0.169077 9.642184 2.794994 27 6 0 1.207087 9.216997 1.972978 28 6 0 1.289282 9.684017 0.674066 29 6 0 0.369474 10.570376 0.144972 30 6 0 -0.666696 11.007050 0.957913 31 6 0 -0.744667 10.537908 2.253330 32 1 0 4.037254 12.242199 5.144325 33 1 0 0.133777 12.770097 3.844097 34 1 0 1.064417 7.914940 5.314799 35 1 0 -2.087822 8.945213 4.109640 36 1 0 -2.732588 7.191826 8.956061 37 1 0 -1.064083 6.817128 10.490086 38 1 0 0.522137 5.721113 12.011686 39 1 0 3.056781 4.769743 8.691777 40 1 0 1.444469 5.849741 7.159633 41 1 0 1.945709 8.532837 2.358648 42 1 0 0.472458 10.911539 -0.874150 43 1 0 -1.409206 11.707142 0.604467 44 1 0 -0.910987 10.826168 5.183064 45 1 0 0.174139 9.901052 6.231360 46 1 0 -0.369862 6.455003 3.699063 47 1 0 -2.138630 6.478001 3.608785 48 1 0 -1.178058 7.372892 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818809 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664168 4.216764 4.771021 0.000000 5 N 5.382803 3.464628 5.612603 2.992485 0.000000 6 N 6.163577 4.751072 5.822027 3.125006 1.347904 7 N 7.502798 4.601711 5.714091 4.763679 2.185579 8 N 2.552343 5.219529 7.417942 2.824701 4.495690 9 N 9.330555 12.580870 13.296253 9.059889 10.401631 10 C 7.340845 5.230066 5.844582 4.213705 2.072644 11 C 6.332977 3.368435 5.543908 4.085475 1.346184 12 C 3.972992 2.918726 5.880379 2.416575 1.437975 13 C 3.996039 2.862493 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749571 3.990370 5.477048 2.893035 5.031987 16 C 1.734580 4.194294 7.112367 2.968581 4.290553 17 C 1.713660 6.218971 9.489608 5.021360 5.935243 18 C 2.539399 6.260225 8.788107 4.133277 5.437472 19 C 8.174919 11.467669 12.382361 8.029502 9.394225 20 C 3.976433 7.537359 9.529062 4.813580 6.204069 21 C 4.692614 8.592922 10.877555 6.129147 7.179273 22 C 6.063022 9.816734 11.701298 7.012791 8.119405 23 C 6.751545 10.110967 11.320303 6.818584 8.209988 24 C 6.280716 9.233287 10.030042 5.663227 7.369374 25 C 4.968436 7.923012 9.064570 4.532099 6.324419 26 C 5.196113 2.367273 3.612935 2.342014 2.887895 27 C 6.352442 3.616700 2.342122 2.627631 3.656512 28 C 7.499002 4.070732 1.339461 4.009259 4.610980 29 C 7.723537 3.611985 2.343712 4.918388 4.958582 30 C 6.809036 2.344339 3.599315 4.772159 4.416191 31 C 5.508470 1.358186 4.052408 3.662861 3.382544 32 H 8.245933 6.284480 6.279728 4.899072 3.110434 33 H 6.276717 2.707045 5.706315 4.608119 2.128161 34 H 4.198882 4.761283 5.713484 0.969119 3.361263 35 H 2.833449 2.346313 6.086073 3.345493 4.031552 36 H 2.447652 7.109462 10.562906 6.080042 6.841020 37 H 4.415205 8.577325 11.375614 6.623607 7.382778 38 H 6.760813 10.660613 12.741923 8.029918 8.952710 39 H 7.103611 9.694490 9.900797 5.846851 7.722005 40 H 4.904708 7.334303 8.065358 3.682688 5.836842 41 H 6.510433 4.498883 2.587479 2.230358 3.894629 42 H 8.747241 4.499481 2.580169 5.956852 5.918910 43 H 7.236556 2.554084 4.496844 5.736533 5.077273 44 H 3.719176 2.312929 6.376094 3.345704 2.054689 45 H 3.612818 3.890826 6.708404 2.588785 2.049054 46 H 4.228096 4.800587 5.422435 2.540386 5.189298 47 H 3.536845 4.578668 6.415354 3.889746 5.936378 48 H 4.640880 3.726986 4.690215 3.248685 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789156 6.651568 0.000000 9 N 9.721700 11.942447 7.610704 0.000000 10 C 1.318245 1.356455 6.091762 10.757554 0.000000 11 C 2.203851 1.314115 5.746159 11.695568 2.078488 12 C 2.430450 3.584108 3.283101 9.918461 3.457620 13 C 3.221843 4.405795 2.963316 9.986801 4.230461 14 C 4.648973 5.823605 2.467782 10.018829 5.719007 15 C 5.703293 6.883001 3.142092 10.299148 6.731290 16 C 4.935974 6.455216 1.300119 8.868126 6.158530 17 C 6.394585 8.085781 2.300853 7.743568 7.658987 18 C 5.661606 7.580928 1.375931 6.846026 6.970905 19 C 8.792078 11.025190 6.468955 1.158634 9.884876 20 C 6.125196 8.232583 2.455165 5.380107 7.419463 21 C 7.069037 9.143609 3.722330 4.820157 8.319654 22 C 7.816422 9.966069 4.862433 3.501061 9.016403 23 C 7.734699 9.966824 5.073005 2.586768 8.902549 24 C 6.876877 9.133793 4.233119 3.505125 8.061366 25 C 6.021255 8.234949 2.855525 4.824524 7.281116 26 C 3.702400 4.172076 4.422300 11.350016 4.319117 27 C 4.082564 4.502898 5.190486 11.583479 4.515746 28 C 5.068584 4.942443 6.532406 12.913171 5.204856 29 C 5.672073 5.102350 7.190798 13.960967 5.690910 30 C 5.400598 4.801292 6.662735 13.776244 5.528812 31 C 4.468188 4.327007 5.338326 12.531544 4.866863 32 H 2.092486 2.143154 6.809872 10.745480 1.076928 33 H 3.226183 2.143895 6.093655 12.474164 3.137061 34 H 3.386227 5.292484 2.029898 8.173750 4.614614 35 H 5.083474 5.901759 3.315725 10.920562 6.032929 36 H 7.280700 8.951979 3.338923 7.695928 8.525991 37 H 7.417299 9.360931 4.060848 5.622469 8.649463 38 H 8.652860 10.755640 5.819698 3.476952 9.817754 39 H 7.105070 9.360046 4.870884 3.484914 8.220606 40 H 5.547905 7.728966 2.501249 5.639041 6.798024 41 H 3.997210 4.827238 4.948761 10.816045 4.534241 42 H 6.587798 5.791740 8.259889 14.972120 6.464743 43 H 6.157799 5.301270 7.411718 14.657551 6.202022 44 H 3.273982 3.914145 3.771803 10.651468 4.104318 45 H 2.579392 4.189951 2.672805 8.938213 3.785604 46 H 5.611704 7.032347 2.938114 9.551431 6.684045 47 H 6.658598 7.847835 3.447485 10.482984 7.723558 48 H 5.917154 6.798897 4.142332 11.246185 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702705 2.531728 1.561679 0.000000 15 C 5.857271 3.896299 2.547963 1.528993 0.000000 16 C 5.373630 2.892306 2.506853 1.498937 2.477773 17 C 7.071936 4.645336 4.779251 3.903468 4.685972 18 C 6.696430 4.258339 4.247306 3.658530 4.333346 19 C 10.704239 8.841610 8.905054 8.891498 9.204084 20 C 7.523761 5.235914 5.261354 4.916232 5.447544 21 C 8.466691 6.264494 6.496414 6.126553 6.741818 22 C 9.421370 7.344405 7.562096 7.319315 7.844905 23 C 9.536798 7.549547 7.604731 7.516075 7.880251 24 C 8.707874 6.719737 6.581227 6.570251 6.810122 25 C 7.670267 5.523546 5.328717 5.212404 5.507993 26 C 3.259592 2.525762 1.516947 2.515472 3.006571 27 C 3.943413 3.625350 2.523350 3.559701 3.579292 28 C 4.531426 4.763604 3.792511 4.700382 4.584062 29 C 4.582508 5.102002 4.331937 5.070115 5.086041 30 C 3.997522 4.386580 3.831889 4.401464 4.703009 31 C 3.290448 3.087008 2.547868 3.127864 3.706354 32 H 3.117407 4.442469 5.132790 6.640829 7.573792 33 H 1.077581 2.830804 3.658673 4.710733 5.873550 34 H 4.603837 2.599569 1.920296 2.527237 3.068573 35 H 4.668595 2.762351 2.159362 1.090497 2.156212 36 H 7.948910 5.591277 5.831113 4.937208 5.689531 37 H 8.607084 6.406946 6.778235 6.291644 7.028666 38 H 10.224499 8.199140 8.518522 8.249811 8.826497 39 H 9.038622 7.190295 6.928518 7.044336 7.142374 40 H 7.165358 5.052503 4.618462 4.582890 4.722885 41 H 4.418941 3.873270 2.715411 3.788723 3.673364 42 H 5.406026 6.148923 5.411201 6.114230 6.043615 43 H 4.481829 5.046265 4.675635 5.087273 5.452005 44 H 2.665272 1.087374 2.178346 2.673551 4.141055 45 H 3.283888 1.087797 2.157248 2.833813 4.199327 46 H 6.142454 4.161616 2.760311 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235995 2.801836 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221483 0.000000 21 C 4.709606 3.022227 2.496052 3.710362 1.397613 22 C 5.960956 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712921 1.397101 26 C 3.835455 6.193561 5.732098 10.294075 6.750918 27 C 4.835446 7.200593 6.552169 10.588687 7.394054 28 C 6.077621 8.476374 7.895285 11.935718 8.770103 29 C 6.520180 8.906956 8.515510 12.945045 9.535679 30 C 5.821421 8.120840 7.908251 12.713387 9.053192 31 C 4.491695 6.768298 6.556202 11.450776 7.717602 32 H 7.019729 8.422479 7.637395 9.956702 7.914724 33 H 5.498911 7.237827 7.041698 11.446350 8.022497 34 H 2.529528 4.276042 3.264166 7.120489 3.851952 35 H 2.116087 4.252485 4.323019 9.779631 5.689176 36 H 3.481332 1.075997 2.203986 6.591134 2.927953 37 H 4.814709 2.731864 2.718730 4.574226 2.152968 38 H 6.848464 5.060190 4.636395 2.663075 3.397059 39 H 6.161831 5.866958 4.619032 2.666451 3.396344 40 H 3.756427 4.016534 2.671388 4.586375 2.141197 41 H 4.860432 7.124755 6.299124 9.863625 6.960387 42 H 7.577931 9.966659 9.588025 13.970045 10.605073 43 H 6.461998 8.660902 8.591090 13.577653 9.806501 44 H 3.060623 4.679189 4.609138 9.551273 5.750790 45 H 2.612796 3.914391 3.434870 7.857984 4.297225 46 H 2.746480 4.795081 4.156558 8.493023 5.033093 47 H 2.700460 4.527331 4.398588 9.380589 5.563008 48 H 3.426835 5.714408 5.382095 10.168019 6.486027 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006725 9.053890 9.029214 7.937255 6.724681 27 C 8.714704 9.636473 9.416519 8.208709 7.112193 28 C 10.091518 11.018851 10.782764 9.556887 8.479002 29 C 10.813087 11.837586 11.731422 10.566271 9.411059 30 C 10.258629 11.376340 11.430806 10.364243 9.128760 31 C 8.899557 10.035880 10.144040 9.126343 7.864608 32 H 8.766224 9.322831 9.097454 8.272082 7.647407 33 H 8.957886 10.007940 10.220185 9.410052 8.289011 34 H 5.171745 6.047488 5.879175 4.757085 3.587594 35 H 6.790271 8.055140 8.380814 7.520630 6.149028 36 H 2.920025 4.238646 5.259849 5.269691 4.275328 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304944 9.114517 8.760836 7.496305 6.497333 42 H 11.888739 12.904884 12.773578 11.589025 10.452527 43 H 10.959303 12.127321 12.268059 11.252477 9.987162 44 H 6.678133 7.855388 8.218785 7.485583 6.241769 45 H 5.251071 6.310041 6.565192 5.828743 4.665899 46 H 6.391707 7.365638 7.231949 6.067411 4.845307 47 H 6.770579 7.910641 8.043892 7.063545 5.760952 48 H 7.795473 8.883887 8.868140 7.746143 6.474184 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219409 5.217196 5.837710 6.421927 6.417069 33 H 3.299349 4.156633 4.572546 4.310203 3.475507 34 H 3.183460 3.589355 4.971579 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939439 4.025438 36 H 7.237587 8.269571 9.538233 9.933413 9.099133 37 H 8.289515 9.135574 10.493409 11.097898 10.419965 38 H 10.022318 10.652043 12.034731 12.820202 12.310172 39 H 8.176280 8.266903 9.568586 10.673183 10.610416 40 H 5.921091 6.188389 7.535804 8.523232 8.337636 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168971 5.145557 5.204555 4.236071 45 H 3.446107 4.434944 5.672227 6.126196 5.453391 46 H 3.356474 3.618667 4.725452 5.487666 5.321949 47 H 3.999977 4.622963 5.535494 5.919132 5.450320 48 H 2.664987 3.048439 3.806708 4.220466 3.951930 31 32 33 34 35 31 C 0.000000 32 H 5.842023 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252807 5.157674 0.000000 35 H 2.790453 7.032584 4.431225 3.528524 0.000000 36 H 7.750787 9.266410 8.091065 5.310267 5.194024 37 H 9.043803 9.166908 9.002327 5.702570 6.803446 38 H 10.955903 10.101547 10.795764 7.067903 8.924631 39 H 9.443322 8.329666 9.800491 5.026506 8.055896 40 H 7.130431 7.186621 7.784730 2.795157 5.600133 41 H 3.357011 5.088607 4.841903 3.145997 4.416491 42 H 3.376704 7.120427 5.082401 6.901674 5.937983 43 H 2.127786 7.110593 3.742442 6.533516 4.513869 44 H 2.948576 5.147012 2.581322 3.520629 2.464787 45 H 4.132132 4.646103 3.732570 2.361635 3.245272 46 H 4.347498 7.416407 6.336805 2.607523 3.053048 47 H 4.501470 8.586350 6.694003 3.903177 2.518049 48 H 3.199102 7.636116 5.733032 3.698612 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.297289 0.000000 38 H 4.700327 2.456138 0.000000 39 H 6.281172 4.940367 4.283844 0.000000 40 H 4.740902 4.280255 4.940613 2.472531 0.000000 41 H 8.198209 8.838709 10.154481 7.450093 5.522654 42 H 10.988250 12.176659 13.892004 11.657930 9.545066 43 H 9.585852 11.034347 13.026408 11.553231 9.242447 44 H 5.546366 6.652843 8.645549 8.045778 5.849772 45 H 4.817983 5.401900 7.141790 6.379154 4.346096 46 H 5.810457 6.836013 8.392494 6.285632 3.953946 47 H 5.427310 6.972945 8.846542 7.466408 5.083487 48 H 6.717016 8.086100 9.876458 7.999772 5.623583 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213780 4.689125 0.000000 45 H 4.473072 7.183200 6.118078 1.769820 0.000000 46 H 3.387621 6.440846 6.183990 4.647813 4.310884 47 H 4.739938 6.824276 6.074694 4.784561 4.893269 48 H 3.332814 5.111110 4.706330 4.428246 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395150 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115914437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717888616 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000002 -0.000010 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000065 -0.000006 -0.000000 Rot= 1.000000 0.000000 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000395 -0.000001645 -0.000001664 2 9 0.000000112 -0.000000586 -0.000000649 3 9 0.000002439 0.000001702 0.000001051 4 8 0.000000568 0.000000493 0.000000503 5 7 -0.000001011 0.000000438 0.000000724 6 7 -0.000001228 0.000000888 0.000001372 7 7 -0.000001375 0.000001090 0.000001550 8 7 -0.000000133 -0.000000483 -0.000000661 9 7 -0.000001210 0.000000438 0.000000950 10 6 -0.000001367 0.000001306 0.000001827 11 6 -0.000001175 0.000000445 0.000001040 12 6 -0.000000702 -0.000000100 0.000000149 13 6 0.000000293 0.000000073 -0.000000091 14 6 0.000000582 -0.000000527 -0.000000828 15 6 0.000001615 -0.000000412 -0.000001003 16 6 0.000000358 -0.000000880 -0.000000927 17 6 -0.000000766 -0.000001529 -0.000001328 18 6 -0.000000446 -0.000000891 -0.000000873 19 6 -0.000001204 0.000000337 0.000000488 20 6 -0.000000604 -0.000000632 -0.000000463 21 6 -0.000001310 -0.000000887 -0.000000579 22 6 -0.000001419 -0.000000659 -0.000000198 23 6 -0.000000878 -0.000000100 0.000000327 24 6 -0.000000291 0.000000272 0.000000412 25 6 -0.000000177 -0.000000020 0.000000039 26 6 0.000000805 0.000000314 0.000000086 27 6 0.000001363 0.000000942 0.000000616 28 6 0.000001801 0.000001195 0.000000647 29 6 0.000001711 0.000000815 0.000000296 30 6 0.000001099 0.000000213 -0.000000113 31 6 0.000000712 -0.000000061 -0.000000198 32 1 -0.000001526 0.000001730 0.000002392 33 1 -0.000001096 0.000000134 0.000000533 34 1 0.000000358 0.000000408 0.000000127 35 1 0.000000511 -0.000000931 -0.000001096 36 1 -0.000001113 -0.000001898 -0.000001721 37 1 -0.000001690 -0.000001386 -0.000000952 38 1 -0.000001963 -0.000000881 -0.000000360 39 1 0.000000067 0.000000747 0.000000782 40 1 0.000000370 0.000000236 0.000000203 41 1 0.000001514 0.000001212 0.000000782 42 1 0.000002043 0.000000995 0.000000450 43 1 0.000000959 -0.000000068 -0.000000378 44 1 -0.000000877 -0.000000537 -0.000000262 45 1 -0.000000999 -0.000000174 0.000000085 46 1 0.000001764 -0.000000060 -0.000000662 47 1 0.000001874 -0.000000816 -0.000001551 48 1 0.000002038 -0.000000259 -0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000038 Search for a local minimum. Step number 91 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 55 56 57 58 59 60 61 62 64 65 67 69 70 71 72 74 76 77 79 80 81 82 83 84 85 86 87 89 90 91 DE= -4.64D-11 DEPred=-7.12D-11 R= 6.51D-01 Trust test= 6.51D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00139 0.00212 0.00328 0.00565 0.00689 Eigenvalues --- 0.00785 0.00869 0.01089 0.01124 0.01614 Eigenvalues --- 0.01654 0.01770 0.01866 0.01949 0.02061 Eigenvalues --- 0.02109 0.02148 0.02155 0.02157 0.02190 Eigenvalues --- 0.02195 0.02233 0.02247 0.02265 0.02274 Eigenvalues --- 0.02307 0.02343 0.02404 0.02445 0.02504 Eigenvalues --- 0.02605 0.03559 0.03881 0.04688 0.04793 Eigenvalues --- 0.04895 0.05037 0.05184 0.05291 0.05598 Eigenvalues --- 0.05657 0.05697 0.05837 0.06801 0.06990 Eigenvalues --- 0.08047 0.08516 0.08667 0.09269 0.12080 Eigenvalues --- 0.13694 0.14227 0.14758 0.14921 0.15206 Eigenvalues --- 0.15500 0.15805 0.15908 0.15919 0.15976 Eigenvalues --- 0.16001 0.16017 0.16151 0.16703 0.17479 Eigenvalues --- 0.18415 0.19231 0.20106 0.21248 0.21376 Eigenvalues --- 0.22074 0.22257 0.22504 0.22681 0.22934 Eigenvalues --- 0.23389 0.23634 0.23912 0.24851 0.25179 Eigenvalues --- 0.25394 0.25692 0.26363 0.26780 0.27130 Eigenvalues --- 0.28977 0.29065 0.29826 0.30672 0.31678 Eigenvalues --- 0.33561 0.35168 0.36037 0.36940 0.37559 Eigenvalues --- 0.37838 0.38810 0.39510 0.40285 0.41648 Eigenvalues --- 0.43111 0.43312 0.44050 0.45173 0.45994 Eigenvalues --- 0.46404 0.46785 0.47006 0.47433 0.47867 Eigenvalues --- 0.48343 0.48627 0.48901 0.49324 0.50032 Eigenvalues --- 0.50120 0.50887 0.51692 0.52358 0.52557 Eigenvalues --- 0.53289 0.54845 0.55972 0.57248 0.59394 Eigenvalues --- 0.60760 0.61506 0.62391 0.62994 0.63291 Eigenvalues --- 0.64874 0.65443 0.66478 0.66972 0.68509 Eigenvalues --- 0.75533 0.78250 1.39230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.78547233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39250783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91928 -0.00000 0.00000 -0.00000 -0.00000 1.91928 A29 1.87950 -0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A63 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 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-0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.442057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905004 8.064241 6.675674 2 9 0 -1.752085 11.004202 3.035855 3 9 0 2.296312 9.258790 -0.100034 4 8 0 1.182297 8.323103 4.443765 5 7 0 1.088876 11.261547 5.002157 6 7 0 2.345388 11.047023 5.440339 7 7 0 2.230185 12.965968 4.247756 8 7 0 -0.469175 7.321274 6.504813 9 7 0 3.560775 4.031872 12.060185 10 6 0 2.985828 12.095757 4.963093 11 6 0 1.043373 12.403342 4.290507 12 6 0 0.041211 10.303144 5.229384 13 6 0 0.060701 9.131444 4.219258 14 6 0 -1.251242 8.299387 4.378404 15 6 0 -1.236370 7.070979 3.468122 16 6 0 -1.416649 7.872526 5.805724 17 6 0 -2.172770 7.350913 8.051038 18 6 0 -0.872587 7.022495 7.785897 19 6 0 2.813050 4.542581 11.337332 20 6 0 0.073905 6.393684 8.712181 21 6 0 -0.174366 6.353309 10.086973 22 6 0 0.717536 5.746426 10.949452 23 6 0 1.888254 5.170117 10.448217 24 6 0 2.150204 5.213604 9.076949 25 6 0 1.249511 5.820117 8.221401 26 6 0 0.169079 9.642184 2.794994 27 6 0 1.207091 9.217000 1.972980 28 6 0 1.289286 9.684020 0.674067 29 6 0 0.369475 10.570376 0.144972 30 6 0 -0.666696 11.007047 0.957912 31 6 0 -0.744667 10.537906 2.253329 32 1 0 4.037246 12.242215 5.144317 33 1 0 0.133765 12.770100 3.844097 34 1 0 1.064420 7.914942 5.314799 35 1 0 -2.087819 8.945210 4.109639 36 1 0 -2.732584 7.191834 8.956064 37 1 0 -1.064070 6.817149 10.490089 38 1 0 0.522146 5.721126 12.011689 39 1 0 3.056766 4.769713 8.691775 40 1 0 1.444459 5.849719 7.159632 41 1 0 1.945714 8.532843 2.358650 42 1 0 0.472459 10.911538 -0.874150 43 1 0 -1.409208 11.707138 0.604465 44 1 0 -0.910989 10.826166 5.183065 45 1 0 0.174142 9.901054 6.231360 46 1 0 -0.369862 6.454996 3.699075 47 1 0 -2.138629 6.478003 3.608782 48 1 0 -1.178042 7.372886 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818804 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664167 4.216764 4.771022 0.000000 5 N 5.382797 3.464625 5.612601 2.992488 0.000000 6 N 6.163574 4.751069 5.822020 3.125009 1.347904 7 N 7.502791 4.601706 5.714090 4.763683 2.185579 8 N 2.552343 5.219529 7.417944 2.824702 4.495693 9 N 9.330555 12.580874 13.296258 9.059894 10.401647 10 C 7.340841 5.230062 5.844576 4.213709 2.072645 11 C 6.332969 3.368431 5.543908 4.085479 1.346184 12 C 3.972986 2.918725 5.880379 2.416575 1.437975 13 C 3.996036 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749573 3.990371 5.477052 2.893034 5.031987 16 C 1.734580 4.194292 7.112368 2.968581 4.290552 17 C 1.713660 6.218968 9.489609 5.021360 5.935240 18 C 2.539399 6.260224 8.788108 4.133277 5.437473 19 C 8.174918 11.467673 12.382366 8.029507 9.394240 20 C 3.976433 7.537360 9.529064 4.813581 6.204074 21 C 4.692614 8.592919 10.877554 6.129145 7.179272 22 C 6.063022 9.816733 11.701298 7.012791 8.119408 23 C 6.751545 10.110971 11.320307 6.818588 8.210000 24 C 6.280715 9.233293 10.030050 5.663235 7.369394 25 C 4.968436 7.923017 9.064577 4.532107 6.324437 26 C 5.196111 2.367273 3.612935 2.342014 2.887894 27 C 6.352441 3.616700 2.342122 2.627631 3.656510 28 C 7.499002 4.070732 1.339461 4.009259 4.610977 29 C 7.723535 3.611985 2.343712 4.918388 4.958579 30 C 6.809033 2.344339 3.599315 4.772158 4.416188 31 C 5.508466 1.358186 4.052408 3.662861 3.382542 32 H 8.245929 6.284476 6.279721 4.899076 3.110435 33 H 6.276706 2.707042 5.706319 4.608123 2.128161 34 H 4.198880 4.761283 5.713484 0.969119 3.361267 35 H 2.833448 2.346312 6.086074 3.345492 4.031551 36 H 2.447652 7.109458 10.562907 6.080042 6.841016 37 H 4.415205 8.577318 11.375609 6.623602 7.382768 38 H 6.760813 10.660610 12.741921 8.029916 8.952708 39 H 7.103610 9.694500 9.900808 5.846863 7.722033 40 H 4.904707 7.334311 8.065368 3.682702 5.836868 41 H 6.510434 4.498882 2.587479 2.230358 3.894628 42 H 8.747240 4.499481 2.580169 5.956852 5.918907 43 H 7.236552 2.554084 4.496844 5.736533 5.077270 44 H 3.719167 2.312931 6.376095 3.345704 2.054689 45 H 3.612815 3.890827 6.708402 2.588784 2.049054 46 H 4.228092 4.800592 5.422451 2.540391 5.189304 47 H 3.536851 4.578662 6.415356 3.889748 5.936378 48 H 4.640885 3.726990 4.690212 3.248677 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651572 0.000000 9 N 9.721722 11.942469 7.610705 0.000000 10 C 1.318245 1.356455 6.091767 10.757579 0.000000 11 C 2.203850 1.314115 5.746161 11.695585 2.078488 12 C 2.430450 3.584108 3.283102 9.918469 3.457621 13 C 3.221843 4.405797 2.963316 9.986805 4.230462 14 C 4.648973 5.823605 2.467782 10.018830 5.719007 15 C 5.703293 6.883003 3.142090 10.299142 6.731292 16 C 4.935975 6.455215 1.300119 8.868126 6.158531 17 C 6.394586 8.085778 2.300854 7.743567 7.658986 18 C 5.661610 7.580930 1.375931 6.846026 6.970909 19 C 8.792099 11.025210 6.468955 1.158634 9.884900 20 C 6.125206 8.232590 2.455165 5.380107 7.419473 21 C 7.069039 9.143608 3.722330 4.820157 8.319656 22 C 7.816429 9.966074 4.862432 3.501061 9.016410 23 C 7.734717 9.966841 5.073006 2.586768 8.902569 24 C 6.876904 9.133819 4.233120 3.505124 8.061396 25 C 6.021279 8.234971 2.855526 4.824523 7.281141 26 C 3.702397 4.172076 4.422301 11.350020 4.319114 27 C 4.082559 4.502898 5.190487 11.583484 4.515742 28 C 5.068577 4.942441 6.532408 12.913176 5.204851 29 C 5.672066 5.102347 7.190798 13.960972 5.690904 30 C 5.400592 4.801288 6.662735 13.776249 5.528806 31 C 4.468184 4.327005 5.338326 12.531549 4.866858 32 H 2.092486 2.143154 6.809878 10.745510 1.076928 33 H 3.226183 2.143895 6.093656 12.474178 3.137061 34 H 3.386233 5.292490 2.029899 8.173754 4.614620 35 H 5.083474 5.901757 3.315725 10.920563 6.032928 36 H 7.280700 8.951975 3.338923 7.695927 8.525990 37 H 7.417291 9.360919 4.060846 5.622469 8.649454 38 H 8.652862 10.755639 5.819697 3.476952 9.817756 39 H 7.105105 9.360082 4.870886 3.484914 8.220646 40 H 5.547937 7.728996 2.501251 5.639041 6.798058 41 H 3.997205 4.827240 4.948763 10.816050 4.534239 42 H 6.587791 5.791736 8.259889 14.972125 6.464736 43 H 6.157793 5.301265 7.411718 14.657556 6.202016 44 H 3.273982 3.914145 3.771801 10.651473 4.104319 45 H 2.579393 4.189951 2.672807 8.938221 3.785604 46 H 5.611710 7.032357 2.938106 9.551419 6.684054 47 H 6.658600 7.847835 3.447489 10.482985 7.723560 48 H 5.917148 6.798895 4.142327 11.246174 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498936 2.477773 17 C 7.071931 4.645332 4.779249 3.903468 4.685972 18 C 6.696430 4.258338 4.247306 3.658530 4.333344 19 C 10.704255 8.841618 8.905058 8.891498 9.204079 20 C 7.523766 5.235917 5.261355 4.916232 5.447541 21 C 8.466688 6.264490 6.496412 6.126552 6.741816 22 C 9.421372 7.344405 7.562096 7.319315 7.844902 23 C 9.536811 7.549553 7.604735 7.516076 7.880246 24 C 8.707895 6.719749 6.581235 6.570252 6.810116 25 C 7.670285 5.523557 5.328724 5.212405 5.507987 26 C 3.259593 2.525762 1.516947 2.515473 3.006573 27 C 3.943414 3.625349 2.523350 3.559702 3.579296 28 C 4.531426 4.763603 3.792511 4.700383 4.584067 29 C 4.582507 5.102001 4.331937 5.070115 5.086045 30 C 3.997520 4.386580 3.831889 4.401464 4.703011 31 C 3.290446 3.087008 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132791 6.640830 7.573793 33 H 1.077581 2.830805 3.658675 4.710732 5.873551 34 H 4.603841 2.599570 1.920296 2.527236 3.068570 35 H 4.668593 2.762351 2.159361 1.090497 2.156212 36 H 7.948905 5.591273 5.831111 4.937207 5.689531 37 H 8.607072 6.406936 6.778229 6.291642 7.028666 38 H 10.224497 8.199137 8.518519 8.249810 8.826495 39 H 9.038651 7.190312 6.928528 7.044338 7.142366 40 H 7.165384 5.052520 4.618474 4.582892 4.722877 41 H 4.418943 3.873269 2.715411 3.788725 3.673368 42 H 5.406025 6.148923 5.411201 6.114230 6.043618 43 H 4.481826 5.046265 4.675635 5.087272 5.452006 44 H 2.665273 1.087374 2.178346 2.673549 4.141054 45 H 3.283888 1.087797 2.157248 2.833814 4.199327 46 H 6.142463 4.161619 2.760317 2.154088 1.087939 47 H 6.760143 4.691456 3.500070 2.167306 1.088796 48 H 5.807266 4.235993 2.801832 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306992 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397101 26 C 3.835455 6.193560 5.732098 10.294079 6.750919 27 C 4.835447 7.200593 6.552169 10.588692 7.394055 28 C 6.077622 8.476374 7.895286 11.935723 8.770104 29 C 6.520180 8.906955 8.515511 12.945050 9.535680 30 C 5.821420 8.120838 7.908250 12.713391 9.053192 31 C 4.491694 6.768296 6.556202 11.450781 7.717603 32 H 7.019730 8.422480 7.637401 9.956730 7.914736 33 H 5.498908 7.237820 7.041697 11.446362 8.022500 34 H 2.529527 4.276042 3.264167 7.120494 3.851954 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397058 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586374 2.141197 41 H 4.860434 7.124756 6.299125 9.863630 6.960389 42 H 7.577931 9.966659 9.588025 13.970050 10.605074 43 H 6.461996 8.660899 8.591089 13.577657 9.806502 44 H 3.060618 4.679181 4.609134 9.551278 5.750789 45 H 2.612796 3.914389 3.434870 7.857991 4.297228 46 H 2.746475 4.795074 4.156549 8.493011 5.033082 47 H 2.700464 4.527338 4.398594 9.380590 5.563012 48 H 3.426835 5.714409 5.382092 10.168010 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006723 9.053890 9.029217 7.937262 6.724687 27 C 8.714702 9.636473 9.416522 8.208716 7.112200 28 C 10.091516 11.018851 10.782768 9.556894 8.479008 29 C 10.813085 11.837586 11.731426 10.566278 9.411065 30 C 10.258626 11.376340 11.430810 10.364250 9.128766 31 C 8.899554 10.035879 10.144043 9.126350 7.864614 32 H 8.766227 9.322840 9.097478 8.272116 7.647435 33 H 8.957882 10.007940 10.220195 9.410069 8.289025 34 H 5.171744 6.047488 5.879179 4.757092 3.587602 35 H 6.790270 8.055140 8.380815 7.520631 6.149029 36 H 2.920027 4.238646 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304943 9.114517 8.760840 7.496313 6.497340 42 H 11.888737 12.904884 12.773582 11.589032 10.452533 43 H 10.959301 12.127320 12.268062 11.252483 9.987167 44 H 6.678126 7.855385 8.218788 7.485592 6.241776 45 H 5.251067 6.310040 6.565199 5.828755 4.665911 46 H 6.391698 7.365628 7.231938 6.067398 4.845294 47 H 6.770586 7.910646 8.043894 7.063544 5.760952 48 H 7.795469 8.883881 8.868132 7.746133 6.474175 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219406 5.217191 5.837703 6.421919 6.417063 33 H 3.299352 4.156637 4.572549 4.310206 3.475508 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703268 3.936448 4.873791 4.939439 4.025438 36 H 7.237586 8.269571 9.538233 9.933412 9.099130 37 H 8.289509 9.135569 10.493404 11.097893 10.419959 38 H 10.022315 10.652040 12.034729 12.820199 12.310170 39 H 8.176291 8.266914 9.568596 10.673194 10.610426 40 H 5.921102 6.188399 7.535814 8.523242 8.337646 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168972 5.145558 5.204556 4.236073 45 H 3.446106 4.434942 5.672226 6.126195 5.453391 46 H 3.356484 3.618681 4.725467 5.487679 5.321959 47 H 3.999976 4.622964 5.535494 5.919129 5.450316 48 H 2.664985 3.048435 3.806707 4.220467 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842018 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252814 5.157678 0.000000 35 H 2.790452 7.032583 4.431222 3.528523 0.000000 36 H 7.750785 9.266410 8.091057 5.310267 5.194024 37 H 9.043797 9.166900 9.002313 5.702565 6.803444 38 H 10.955901 10.101551 10.795759 7.067901 8.924630 39 H 9.443332 8.329711 9.800515 5.026517 8.055898 40 H 7.130440 7.186657 7.784752 2.795172 5.600135 41 H 3.357011 5.088604 4.841907 3.145997 4.416492 42 H 3.376704 7.120418 5.082403 6.901674 5.937982 43 H 2.127786 7.110585 3.742441 6.533516 4.513868 44 H 2.948577 5.147012 2.581323 3.520628 2.464785 45 H 4.132132 4.646103 3.732570 2.361635 3.245274 46 H 4.347507 7.416416 6.336814 2.607522 3.053049 47 H 4.501466 8.586352 6.694000 3.903180 2.518045 48 H 3.199104 7.636110 5.733033 3.698603 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198210 8.838705 10.154479 7.450104 5.522665 42 H 10.988249 12.176653 13.892001 11.657941 9.545075 43 H 9.585849 11.034341 13.026405 11.553240 9.242455 44 H 5.546358 6.652830 8.645542 8.045791 5.849784 45 H 4.817981 5.401890 7.141786 6.379171 4.346115 46 H 5.810449 6.836004 8.392484 6.285619 3.953932 47 H 5.427317 6.972954 8.846549 7.466405 5.083483 48 H 6.717019 8.086098 9.876453 7.999760 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213782 4.689127 0.000000 45 H 4.473069 7.183199 6.118078 1.769820 0.000000 46 H 3.387636 6.440859 6.183999 4.647814 4.310884 47 H 4.739942 6.824273 6.074688 4.784558 4.893271 48 H 3.332808 5.111111 4.706334 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114667970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716642147 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000002 0.000004 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000412 -0.000001612 -0.000001619 2 9 -0.000000012 -0.000000546 -0.000000584 3 9 0.000002330 0.000001753 0.000001135 4 8 0.000000582 0.000000543 0.000000412 5 7 -0.000000786 0.000000426 0.000000721 6 7 -0.000001156 0.000000889 0.000001441 7 7 -0.000001456 0.000001065 0.000001433 8 7 -0.000000009 -0.000000538 -0.000000567 9 7 -0.000001271 0.000000459 0.000000921 10 6 -0.000001447 0.000001155 0.000001961 11 6 -0.000001277 0.000000539 0.000001023 12 6 -0.000000639 -0.000000068 0.000000081 13 6 0.000000377 0.000000066 -0.000000046 14 6 0.000000639 -0.000000566 -0.000000799 15 6 0.000001691 -0.000000421 -0.000000969 16 6 0.000000143 -0.000000955 -0.000000957 17 6 -0.000000721 -0.000001579 -0.000001357 18 6 -0.000000474 -0.000000885 -0.000000884 19 6 -0.000000959 0.000000235 0.000000660 20 6 -0.000000628 -0.000000609 -0.000000477 21 6 -0.000001354 -0.000000909 -0.000000640 22 6 -0.000001490 -0.000000643 -0.000000173 23 6 -0.000000989 -0.000000047 0.000000258 24 6 -0.000000303 0.000000294 0.000000287 25 6 -0.000000173 0.000000024 0.000000047 26 6 0.000000879 0.000000319 0.000000113 27 6 0.000001402 0.000000923 0.000000449 28 6 0.000001847 0.000001115 0.000000648 29 6 0.000001759 0.000000764 0.000000320 30 6 0.000001128 0.000000268 -0.000000222 31 6 0.000000716 -0.000000077 -0.000000205 32 1 -0.000001538 0.000001719 0.000002373 33 1 -0.000001119 0.000000173 0.000000539 34 1 0.000000360 0.000000348 0.000000249 35 1 0.000000469 -0.000000892 -0.000001174 36 1 -0.000001113 -0.000001890 -0.000001717 37 1 -0.000001705 -0.000001396 -0.000000939 38 1 -0.000001958 -0.000000905 -0.000000297 39 1 0.000000122 0.000000756 0.000000796 40 1 0.000000371 0.000000259 0.000000194 41 1 0.000001488 0.000001223 0.000000784 42 1 0.000002041 0.000001014 0.000000455 43 1 0.000000948 -0.000000049 -0.000000390 44 1 -0.000000916 -0.000000508 -0.000000263 45 1 -0.000001011 -0.000000180 0.000000090 46 1 0.000001779 -0.000000011 -0.000000670 47 1 0.000001850 -0.000000832 -0.000001516 48 1 0.000001997 -0.000000213 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000034 Search for a local minimum. Step number 92 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 48 50 54 55 56 58 59 60 61 62 64 65 67 69 70 71 72 74 76 77 79 80 81 82 83 84 85 86 87 88 90 92 DE= -4.32D-11 DEPred=-3.44D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00152 0.00261 0.00388 0.00486 0.00611 Eigenvalues --- 0.00762 0.00812 0.01090 0.01468 0.01596 Eigenvalues --- 0.01771 0.01815 0.01873 0.01923 0.02046 Eigenvalues --- 0.02098 0.02123 0.02140 0.02156 0.02177 Eigenvalues --- 0.02206 0.02224 0.02246 0.02261 0.02273 Eigenvalues --- 0.02309 0.02342 0.02444 0.02507 0.02548 Eigenvalues --- 0.02559 0.03589 0.03784 0.04186 0.04592 Eigenvalues --- 0.04867 0.04950 0.05175 0.05224 0.05525 Eigenvalues --- 0.05607 0.05685 0.05818 0.06522 0.06964 Eigenvalues --- 0.08112 0.08590 0.08728 0.09321 0.12274 Eigenvalues --- 0.13040 0.13488 0.14676 0.14858 0.15373 Eigenvalues --- 0.15528 0.15759 0.15838 0.15891 0.15990 Eigenvalues --- 0.15996 0.16018 0.16160 0.16945 0.17446 Eigenvalues --- 0.17971 0.19286 0.20501 0.21022 0.21517 Eigenvalues --- 0.22005 0.22174 0.22387 0.22590 0.22893 Eigenvalues --- 0.23355 0.23815 0.24498 0.24717 0.25142 Eigenvalues --- 0.25259 0.25735 0.26272 0.26445 0.27080 Eigenvalues --- 0.28466 0.28608 0.29719 0.30612 0.31310 Eigenvalues --- 0.32827 0.34394 0.35700 0.36483 0.36655 Eigenvalues --- 0.38265 0.38570 0.39064 0.39731 0.42075 Eigenvalues --- 0.42597 0.43059 0.43728 0.45007 0.45750 Eigenvalues --- 0.45890 0.46364 0.46637 0.46926 0.47394 Eigenvalues --- 0.48271 0.48838 0.48902 0.49219 0.49625 Eigenvalues --- 0.49947 0.50660 0.51567 0.52147 0.52547 Eigenvalues --- 0.53678 0.54695 0.56187 0.56580 0.59397 Eigenvalues --- 0.60372 0.61478 0.62204 0.62676 0.62927 Eigenvalues --- 0.64711 0.65009 0.66164 0.66932 0.68429 Eigenvalues --- 0.75428 0.78244 1.39502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.46435858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52421107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.172042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905005 8.064242 6.675674 2 9 0 -1.752085 11.004204 3.035857 3 9 0 2.296308 9.258788 -0.100036 4 8 0 1.182297 8.323102 4.443763 5 7 0 1.088878 11.261543 5.002160 6 7 0 2.345388 11.047018 5.440346 7 7 0 2.230191 12.965961 4.247761 8 7 0 -0.469177 7.321272 6.504811 9 7 0 3.560779 4.031882 12.060185 10 6 0 2.985831 12.095750 4.963101 11 6 0 1.043378 12.403338 4.290510 12 6 0 0.041211 10.303142 5.229384 13 6 0 0.060701 9.131443 4.219258 14 6 0 -1.251243 8.299386 4.378403 15 6 0 -1.236371 7.070980 3.468119 16 6 0 -1.416650 7.872524 5.805722 17 6 0 -2.172771 7.350914 8.051038 18 6 0 -0.872589 7.022493 7.785896 19 6 0 2.813054 4.542589 11.337332 20 6 0 0.073904 6.393684 8.712180 21 6 0 -0.174369 6.353306 10.086971 22 6 0 0.717534 5.746425 10.949451 23 6 0 1.888256 5.170122 10.448216 24 6 0 2.150207 5.213612 9.076949 25 6 0 1.249512 5.820123 8.221401 26 6 0 0.169078 9.642184 2.794994 27 6 0 1.207088 9.216999 1.972978 28 6 0 1.289283 9.684019 0.674066 29 6 0 0.369473 10.570377 0.144971 30 6 0 -0.666696 11.007049 0.957913 31 6 0 -0.744668 10.537907 2.253330 32 1 0 4.037249 12.242207 5.144327 33 1 0 0.133772 12.770097 3.844097 34 1 0 1.064420 7.914940 5.314797 35 1 0 -2.087820 8.945210 4.109638 36 1 0 -2.732584 7.191837 8.956064 37 1 0 -1.064076 6.817142 10.490088 38 1 0 0.522144 5.721124 12.011688 39 1 0 3.056772 4.769726 8.691775 40 1 0 1.444462 5.849727 7.159632 41 1 0 1.945711 8.532840 2.358648 42 1 0 0.472457 10.911540 -0.874150 43 1 0 -1.409208 11.707141 0.604466 44 1 0 -0.910988 10.826166 5.183065 45 1 0 0.174139 9.901051 6.231360 46 1 0 -0.369859 6.455000 3.699067 47 1 0 -2.138627 6.478000 3.608782 48 1 0 -1.178049 7.372888 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818803 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664168 4.216764 4.771021 0.000000 5 N 5.382795 3.464627 5.612604 2.992486 0.000000 6 N 6.163571 4.751072 5.822028 3.125008 1.347904 7 N 7.502790 4.601709 5.714092 4.763680 2.185579 8 N 2.552343 5.219529 7.417944 2.824703 4.495692 9 N 9.330555 12.580870 13.296256 9.059892 10.401636 10 C 7.340838 5.230066 5.844584 4.213706 2.072644 11 C 6.332968 3.368434 5.543909 4.085476 1.346184 12 C 3.972985 2.918725 5.880379 2.416575 1.437975 13 C 3.996036 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793270 2.434532 3.826175 15 C 3.749575 3.990371 5.477048 2.893034 5.031987 16 C 1.734581 4.194292 7.112367 2.968582 4.290552 17 C 1.713660 6.218966 9.489608 5.021360 5.935237 18 C 2.539399 6.260223 8.788108 4.133278 5.437471 19 C 8.174918 11.467669 12.382364 8.029504 9.394229 20 C 3.976433 7.537358 9.529063 4.813581 6.204070 21 C 4.692614 8.592919 10.877555 6.129146 7.179269 22 C 6.063022 9.816732 11.701299 7.012791 8.119403 23 C 6.751545 10.110967 11.320306 6.818586 8.209991 24 C 6.280715 9.233289 10.030047 5.663231 7.369383 25 C 4.968436 7.923014 9.064575 4.532104 6.324427 26 C 5.196110 2.367273 3.612934 2.342014 2.887895 27 C 6.352441 3.616700 2.342121 2.627631 3.656512 28 C 7.499001 4.070732 1.339461 4.009259 4.610980 29 C 7.723535 3.611985 2.343712 4.918388 4.958582 30 C 6.809032 2.344339 3.599315 4.772159 4.416191 31 C 5.508466 1.358186 4.052408 3.662861 3.382544 32 H 8.245926 6.284480 6.279731 4.899074 3.110434 33 H 6.276707 2.707043 5.706316 4.608119 2.128161 34 H 4.198882 4.761283 5.713483 0.969119 3.361264 35 H 2.833449 2.346312 6.086071 3.345492 4.031552 36 H 2.447652 7.109456 10.562907 6.080042 6.841012 37 H 4.415205 8.577319 11.375611 6.623605 7.382769 38 H 6.760813 10.660609 12.741922 8.029917 8.952705 39 H 7.103610 9.694495 9.900805 5.846858 7.722018 40 H 4.904707 7.334307 8.065365 3.682697 5.836856 41 H 6.510433 4.498882 2.587478 2.230359 3.894630 42 H 8.747239 4.499481 2.580169 5.956852 5.918910 43 H 7.236551 2.554084 4.496843 5.736533 5.077272 44 H 3.719167 2.312929 6.376094 3.345704 2.054689 45 H 3.612812 3.890825 6.708403 2.588784 2.049054 46 H 4.228098 4.800588 5.422440 2.540387 5.189299 47 H 3.536852 4.578666 6.415354 3.889747 5.936378 48 H 4.640885 3.726988 4.690213 3.248682 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789159 6.651571 0.000000 9 N 9.721706 11.942454 7.610704 0.000000 10 C 1.318245 1.356455 6.091764 10.757562 0.000000 11 C 2.203851 1.314115 5.746160 11.695574 2.078488 12 C 2.430450 3.584108 3.283103 9.918463 3.457620 13 C 3.221844 4.405795 2.963317 9.986802 4.230461 14 C 4.648973 5.823605 2.467782 10.018829 5.719007 15 C 5.703293 6.883001 3.142090 10.299144 6.731291 16 C 4.935974 6.455215 1.300119 8.868125 6.158529 17 C 6.394580 8.085775 2.300854 7.743567 7.658981 18 C 5.661605 7.580927 1.375931 6.846026 6.970904 19 C 8.792084 11.025196 6.468955 1.158634 9.884883 20 C 6.125198 8.232584 2.455164 5.380107 7.419465 21 C 7.069033 9.143605 3.722330 4.820157 8.319650 22 C 7.816420 9.966067 4.862432 3.501061 9.016401 23 C 7.734703 9.966829 5.073005 2.586768 8.902555 24 C 6.876888 9.133804 4.233119 3.505125 8.061379 25 C 6.021265 8.234959 2.855525 4.824523 7.281127 26 C 3.702401 4.172076 4.422301 11.350017 4.319117 27 C 4.082565 4.502899 5.190488 11.583482 4.515747 28 C 5.068585 4.942444 6.532408 12.913174 5.204858 29 C 5.672074 5.102350 7.190798 13.960970 5.690911 30 C 5.400598 4.801291 6.662736 13.776246 5.528811 31 C 4.468188 4.327007 5.338326 12.531546 4.866863 32 H 2.092486 2.143154 6.809875 10.745490 1.076928 33 H 3.226183 2.143895 6.093656 12.474169 3.137061 34 H 3.386230 5.292486 2.029901 8.173752 4.614616 35 H 5.083474 5.901758 3.315725 10.920562 6.032929 36 H 7.280693 8.951971 3.338923 7.695928 8.525983 37 H 7.417289 9.360920 4.060847 5.622469 8.649452 38 H 8.652855 10.755634 5.819698 3.476952 9.817748 39 H 7.105086 9.360063 4.870884 3.484914 8.220625 40 H 5.547922 7.728982 2.501249 5.639041 6.798041 41 H 3.997211 4.827240 4.948763 10.816049 4.534242 42 H 6.587799 5.791740 8.259889 14.972123 6.464743 43 H 6.157799 5.301269 7.411719 14.657553 6.202022 44 H 3.273982 3.914145 3.771803 10.651469 4.104318 45 H 2.579392 4.189951 2.672807 8.938215 3.785603 46 H 5.611706 7.032350 2.938110 9.551425 6.684048 47 H 6.658599 7.847835 3.447485 10.482983 7.723559 48 H 5.917153 6.798896 4.142329 11.246180 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373629 2.892305 2.506853 1.498937 2.477774 17 C 7.071929 4.645331 4.779249 3.903468 4.685974 18 C 6.696428 4.258337 4.247306 3.658530 4.333346 19 C 10.704244 8.841613 8.905055 8.891497 9.204081 20 C 7.523762 5.235914 5.261354 4.916232 5.447543 21 C 8.466686 6.264490 6.496412 6.126552 6.741818 22 C 9.421367 7.344403 7.562095 7.319315 7.844904 23 C 9.536802 7.549549 7.604732 7.516075 7.880248 24 C 8.707883 6.719742 6.581231 6.570251 6.810118 25 C 7.670275 5.523551 5.328721 5.212404 5.507990 26 C 3.259592 2.525762 1.516947 2.515472 3.006572 27 C 3.943414 3.625350 2.523350 3.559701 3.579293 28 C 4.531427 4.763604 3.792511 4.700382 4.584063 29 C 4.582508 5.102002 4.331937 5.070115 5.086042 30 C 3.997522 4.386580 3.831889 4.401464 4.703010 31 C 3.290447 3.087008 2.547868 3.127863 3.706355 32 H 3.117407 4.442469 5.132791 6.640830 7.573793 33 H 1.077581 2.830804 3.658673 4.710732 5.873549 34 H 4.603838 2.599570 1.920296 2.527237 3.068571 35 H 4.668594 2.762351 2.159361 1.090497 2.156212 36 H 7.948902 5.591270 5.831111 4.937208 5.689534 37 H 8.607074 6.406938 6.778232 6.291643 7.028667 38 H 10.224493 8.199136 8.518519 8.249810 8.826497 39 H 9.038635 7.190303 6.928523 7.044336 7.142369 40 H 7.165372 5.052512 4.618469 4.582891 4.722880 41 H 4.418942 3.873270 2.715411 3.788723 3.673365 42 H 5.406027 6.148923 5.411201 6.114229 6.043616 43 H 4.481828 5.046265 4.675635 5.087272 5.452006 44 H 2.665272 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833812 4.199326 46 H 6.142456 4.161616 2.760313 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235995 2.801835 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022227 2.496052 3.710363 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835455 6.193559 5.732098 10.294077 6.750918 27 C 4.835447 7.200593 6.552169 10.588690 7.394055 28 C 6.077621 8.476374 7.895285 11.935721 8.770104 29 C 6.520180 8.906954 8.515510 12.945047 9.535679 30 C 5.821420 8.120838 7.908250 12.713388 9.053192 31 C 4.491694 6.768295 6.556201 11.450777 7.717602 32 H 7.019728 8.422474 7.637395 9.956710 7.914726 33 H 5.498909 7.237820 7.041696 11.446353 8.022497 34 H 2.529529 4.276043 3.264168 7.120491 3.851954 35 H 2.116087 4.252485 4.323019 9.779631 5.689176 36 H 3.481332 1.075997 2.203986 6.591134 2.927952 37 H 4.814709 2.731864 2.718730 4.574226 2.152968 38 H 6.848464 5.060191 4.636395 2.663075 3.397059 39 H 6.161831 5.866958 4.619032 2.666451 3.396344 40 H 3.756427 4.016533 2.671388 4.586374 2.141196 41 H 4.860433 7.124756 6.299126 9.863628 6.960390 42 H 7.577931 9.966658 9.588025 13.970047 10.605074 43 H 6.461997 8.660899 8.591089 13.577654 9.806501 44 H 3.060620 4.679182 4.609135 9.551274 5.750788 45 H 2.612795 3.914386 3.434868 7.857986 4.297225 46 H 2.746478 4.795081 4.156556 8.493017 5.033089 47 H 2.700462 4.527337 4.398591 9.380588 5.563009 48 H 3.426835 5.714410 5.382094 10.168015 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006723 9.053889 9.029215 7.937259 6.724684 27 C 8.714703 9.636473 9.416521 8.208714 7.112198 28 C 10.091517 11.018851 10.782767 9.556891 8.479006 29 C 10.813085 11.837586 11.731424 10.566275 9.411062 30 C 10.258626 11.376339 11.430807 10.364246 9.128763 31 C 8.899554 10.035878 10.144041 9.126346 7.864611 32 H 8.766220 9.322829 9.097461 8.272097 7.647419 33 H 8.957881 10.007937 10.220187 9.410059 8.289017 34 H 5.171745 6.047488 5.879177 4.757089 3.587599 35 H 6.790271 8.055140 8.380814 7.520630 6.149028 36 H 2.920026 4.238646 5.259849 5.269691 4.275327 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304944 9.114518 8.760839 7.496310 6.497338 42 H 11.888737 12.904884 12.773580 11.589029 10.452531 43 H 10.959301 12.127319 12.268060 11.252480 9.987165 44 H 6.678128 7.855385 8.218785 7.485587 6.241772 45 H 5.251066 6.310038 6.565194 5.828748 4.665905 46 H 6.391704 7.365635 7.231944 6.067404 4.845301 47 H 6.770583 7.910643 8.043891 7.063542 5.760950 48 H 7.795472 8.883885 8.868137 7.746138 6.474180 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219409 5.217198 5.837712 6.421927 6.417070 33 H 3.299349 4.156633 4.572546 4.310203 3.475506 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237585 8.269570 9.538233 9.933411 9.099129 37 H 8.289512 9.135571 10.493406 11.097895 10.419961 38 H 10.022316 10.652041 12.034729 12.820200 12.310170 39 H 8.176286 8.266910 9.568592 10.673190 10.610421 40 H 5.921098 6.188396 7.535811 8.523239 8.337642 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145557 5.204555 4.236072 45 H 3.446106 4.434944 5.672227 6.126196 5.453391 46 H 3.356477 3.618671 4.725457 5.487671 5.321953 47 H 3.999977 4.622963 5.535493 5.919130 5.450319 48 H 2.664987 3.048437 3.806707 4.220466 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842023 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418748 5.252810 5.157675 0.000000 35 H 2.790452 7.032584 4.431223 3.528524 0.000000 36 H 7.750783 9.266403 8.091056 5.310268 5.194024 37 H 9.043798 9.166897 9.002317 5.702569 6.803445 38 H 10.955900 10.101541 10.795758 7.067902 8.924631 39 H 9.443327 8.329688 9.800502 5.026512 8.055897 40 H 7.130436 7.186640 7.784741 2.795166 5.600133 41 H 3.357011 5.088609 4.841903 3.145997 4.416490 42 H 3.376704 7.120428 5.082401 6.901674 5.937981 43 H 2.127786 7.110592 3.742441 6.533516 4.513868 44 H 2.948576 5.147011 2.581322 3.520629 2.464787 45 H 4.132131 4.646102 3.732569 2.361636 3.245272 46 H 4.347501 7.416410 6.336807 2.607521 3.053048 47 H 4.501469 8.586351 6.694001 3.903177 2.518048 48 H 3.199103 7.636115 5.733032 3.698607 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740901 4.280255 4.940613 2.472531 0.000000 41 H 8.198210 8.838708 10.154481 7.450100 5.522662 42 H 10.988248 12.176655 13.892002 11.657937 9.545072 43 H 9.585848 11.034343 13.026405 11.553236 9.242452 44 H 5.546358 6.652835 8.645543 8.045784 5.849779 45 H 4.817976 5.401892 7.141785 6.379163 4.346106 46 H 5.810458 6.836011 8.392491 6.285625 3.953938 47 H 5.427317 6.972951 8.846546 7.466403 5.083482 48 H 6.717020 8.086100 9.876457 7.999766 5.623577 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213780 4.689126 0.000000 45 H 4.473071 7.183199 6.118078 1.769820 0.000000 46 H 3.387626 6.440851 6.183994 4.647813 4.310883 47 H 4.739939 6.824275 6.074692 4.784560 4.893269 48 H 3.332811 5.111110 4.706332 4.428246 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116314417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718288588 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000003 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000371 -0.000001702 -0.000001651 2 9 0.000000148 -0.000000590 -0.000000731 3 9 0.000002499 0.000001681 0.000001010 4 8 0.000000580 0.000000571 0.000000332 5 7 -0.000001083 0.000000333 0.000000895 6 7 -0.000001253 0.000000960 0.000001203 7 7 -0.000001215 0.000001065 0.000001679 8 7 0.000000141 -0.000000602 -0.000000531 9 7 -0.000001209 0.000000471 0.000000942 10 6 -0.000001298 0.000001413 0.000001798 11 6 -0.000001203 0.000000407 0.000000934 12 6 -0.000000728 -0.000000099 0.000000137 13 6 0.000000322 0.000000102 -0.000000058 14 6 0.000000603 -0.000000595 -0.000000895 15 6 0.000001619 -0.000000381 -0.000000975 16 6 0.000000053 -0.000000708 -0.000000976 17 6 -0.000000744 -0.000001490 -0.000001426 18 6 -0.000000514 -0.000000860 -0.000000796 19 6 -0.000000815 0.000000003 0.000000878 20 6 -0.000000703 -0.000000607 -0.000000365 21 6 -0.000001342 -0.000000824 -0.000000719 22 6 -0.000001725 -0.000000503 -0.000000158 23 6 -0.000001004 -0.000000010 0.000000288 24 6 -0.000000181 0.000000268 0.000000120 25 6 -0.000000272 0.000000063 -0.000000052 26 6 0.000000703 0.000000300 0.000000101 27 6 0.000001428 0.000000899 0.000000640 28 6 0.000001843 0.000001184 0.000000645 29 6 0.000001635 0.000000879 0.000000294 30 6 0.000001045 0.000000203 -0.000000064 31 6 0.000000664 0.000000043 -0.000000227 32 1 -0.000001535 0.000001728 0.000002375 33 1 -0.000001122 0.000000147 0.000000536 34 1 0.000000335 0.000000314 0.000000357 35 1 0.000000458 -0.000000900 -0.000001082 36 1 -0.000001085 -0.000001915 -0.000001788 37 1 -0.000001653 -0.000001405 -0.000000956 38 1 -0.000001946 -0.000000907 -0.000000267 39 1 0.000000172 0.000000676 0.000000771 40 1 0.000000387 0.000000224 0.000000148 41 1 0.000001548 0.000001174 0.000000802 42 1 0.000002041 0.000001002 0.000000418 43 1 0.000000965 -0.000000082 -0.000000364 44 1 -0.000000887 -0.000000557 -0.000000261 45 1 -0.000000998 -0.000000187 0.000000137 46 1 0.000001808 -0.000000102 -0.000000669 47 1 0.000001842 -0.000000835 -0.000001532 48 1 0.000002046 -0.000000251 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002499 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000060 Search for a local minimum. Step number 93 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= 4.55D-12 DEPred=-2.17D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00122 0.00163 0.00202 0.00265 0.00558 Eigenvalues --- 0.00665 0.00730 0.01063 0.01134 0.01443 Eigenvalues --- 0.01574 0.01739 0.01848 0.01917 0.01997 Eigenvalues --- 0.02033 0.02121 0.02141 0.02147 0.02159 Eigenvalues --- 0.02182 0.02210 0.02222 0.02248 0.02274 Eigenvalues --- 0.02288 0.02347 0.02423 0.02461 0.02561 Eigenvalues --- 0.02608 0.02990 0.03481 0.03799 0.04669 Eigenvalues --- 0.04819 0.04845 0.05246 0.05302 0.05451 Eigenvalues --- 0.05610 0.05716 0.05780 0.06472 0.06604 Eigenvalues --- 0.07224 0.08071 0.08537 0.09265 0.11934 Eigenvalues --- 0.12789 0.13418 0.14007 0.14376 0.14995 Eigenvalues --- 0.15411 0.15730 0.15803 0.15930 0.15943 Eigenvalues --- 0.16000 0.16022 0.16123 0.16412 0.16951 Eigenvalues --- 0.17150 0.19117 0.19580 0.20813 0.21207 Eigenvalues --- 0.21750 0.22049 0.22183 0.22463 0.22773 Eigenvalues --- 0.23206 0.23623 0.24004 0.24282 0.24885 Eigenvalues --- 0.25148 0.25672 0.26071 0.26296 0.27266 Eigenvalues --- 0.27623 0.27760 0.28820 0.29835 0.30863 Eigenvalues --- 0.31305 0.32771 0.35096 0.36056 0.36576 Eigenvalues --- 0.37585 0.38470 0.38538 0.39855 0.40954 Eigenvalues --- 0.42487 0.42844 0.44426 0.45230 0.45768 Eigenvalues --- 0.46165 0.46339 0.46546 0.47324 0.47690 Eigenvalues --- 0.48216 0.48594 0.48820 0.49410 0.49822 Eigenvalues --- 0.50366 0.50867 0.51204 0.51907 0.53316 Eigenvalues --- 0.54517 0.54980 0.56012 0.59169 0.59537 Eigenvalues --- 0.61257 0.61912 0.62643 0.62861 0.64727 Eigenvalues --- 0.65042 0.65452 0.66929 0.68501 0.75269 Eigenvalues --- 0.78195 0.86942 1.38807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.11466828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21822628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 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0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91597 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00000 -0.00000 2.24491 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 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-0.00000 -0.00000 -0.01707 D103 -0.00496 -0.00000 0.00000 0.00000 0.00000 -0.00495 D104 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 -0.00001 -0.00001 -3.11113 D108 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00485 D109 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13916 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.358560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064256 6.675672 2 9 0 -1.752081 11.004196 3.035867 3 9 0 2.296306 9.258794 -0.100040 4 8 0 1.182304 8.323097 4.443764 5 7 0 1.088873 11.261542 5.002167 6 7 0 2.345385 11.047021 5.440345 7 7 0 2.230167 12.965970 4.247767 8 7 0 -0.469181 7.321256 6.504804 9 7 0 3.560780 4.031882 12.060184 10 6 0 2.985817 12.095758 4.963098 11 6 0 1.043357 12.403341 4.290526 12 6 0 0.041213 10.303133 5.229388 13 6 0 0.060709 9.131439 4.219258 14 6 0 -1.251235 8.299379 4.378397 15 6 0 -1.236357 7.070975 3.468111 16 6 0 -1.416649 7.872517 5.805716 17 6 0 -2.172768 7.350929 8.051039 18 6 0 -0.872592 7.022491 7.785892 19 6 0 2.813053 4.542590 11.337333 20 6 0 0.073900 6.393681 8.712177 21 6 0 -0.174359 6.353331 10.086973 22 6 0 0.717545 5.746453 10.949454 23 6 0 1.888252 5.170121 10.448215 24 6 0 2.150188 5.213582 9.076943 25 6 0 1.249493 5.820092 8.221395 26 6 0 0.169087 9.642184 2.794996 27 6 0 1.207093 9.217000 1.972975 28 6 0 1.289283 9.684023 0.674065 29 6 0 0.369475 10.570383 0.144975 30 6 0 -0.666694 11.007052 0.957920 31 6 0 -0.744663 10.537906 2.253337 32 1 0 4.037236 12.242221 5.144315 33 1 0 0.133745 12.770096 3.844122 34 1 0 1.064425 7.914930 5.314795 35 1 0 -2.087812 8.945202 4.109626 36 1 0 -2.732578 7.191867 8.956069 37 1 0 -1.064052 6.817191 10.490091 38 1 0 0.522168 5.721175 12.011694 39 1 0 3.056742 4.769674 8.691768 40 1 0 1.444431 5.849675 7.159624 41 1 0 1.945715 8.532840 2.358641 42 1 0 0.472456 10.911549 -0.874145 43 1 0 -1.409206 11.707145 0.604477 44 1 0 -0.910989 10.826152 5.183072 45 1 0 0.174143 9.901039 6.231362 46 1 0 -0.369846 6.454996 3.699064 47 1 0 -2.138613 6.477994 3.608767 48 1 0 -1.178028 7.372887 2.423907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818780 0.000000 3 F 8.625008 5.410156 0.000000 4 O 4.664167 4.216762 4.771025 0.000000 5 N 5.382774 3.464619 5.612612 2.992491 0.000000 6 N 6.163557 4.751061 5.822029 3.125010 1.347903 7 N 7.502762 4.601691 5.714101 4.763686 2.185577 8 N 2.552342 5.219522 7.417947 2.824708 4.495699 9 N 9.330557 12.580857 13.296261 9.059886 10.401630 10 C 7.340819 5.230049 5.844583 4.213708 2.072641 11 C 6.332937 3.368420 5.543927 4.085484 1.346183 12 C 3.972967 2.918720 5.880382 2.416576 1.437974 13 C 3.996031 2.862490 4.865229 1.400640 2.491467 14 C 2.840367 3.060926 5.793266 2.434533 3.826174 15 C 3.749589 3.990368 5.477040 2.893031 5.031985 16 C 1.734580 4.194281 7.112366 2.968585 4.290551 17 C 1.713660 6.218946 9.489608 5.021360 5.935218 18 C 2.539397 6.260209 8.788111 4.133279 5.437465 19 C 8.174920 11.467656 12.382371 8.029500 9.394224 20 C 3.976432 7.537344 9.529068 4.813581 6.204065 21 C 4.692614 8.592895 10.877552 6.129137 7.179244 22 C 6.063023 9.816709 11.701297 7.012782 8.119380 23 C 6.751544 10.110953 11.320311 6.818582 8.209986 24 C 6.280713 9.233284 10.030061 5.663236 7.369398 25 C 4.968433 7.923010 9.064589 4.532113 6.324446 26 C 5.196104 2.367274 3.612933 2.342015 2.887894 27 C 6.352437 3.616700 2.342120 2.627636 3.656519 28 C 7.498995 4.070733 1.339460 4.009263 4.610986 29 C 7.723525 3.611987 2.343710 4.918390 4.958583 30 C 6.809019 2.344342 3.599313 4.772161 4.416188 31 C 5.508451 1.358187 4.052407 3.662861 3.382539 32 H 8.245911 6.284462 6.279724 4.899075 3.110431 33 H 6.276667 2.707031 5.706341 4.608128 2.128161 34 H 4.198881 4.761280 5.713487 0.969118 3.361272 35 H 2.833452 2.346301 6.086060 3.345493 4.031549 36 H 2.447652 7.109432 10.562906 6.080040 6.840986 37 H 4.415206 8.577287 11.375602 6.623590 7.382727 38 H 6.760816 10.660581 12.741916 8.029904 8.952670 39 H 7.103609 9.694497 9.900826 5.846869 7.722048 40 H 4.904703 7.334313 8.065389 3.682720 5.836896 41 H 6.510434 4.498882 2.587476 2.230365 3.894641 42 H 8.747228 4.499483 2.580168 5.956855 5.918911 43 H 7.236535 2.554087 4.496842 5.736535 5.077267 44 H 3.719139 2.312926 6.376098 3.345704 2.054687 45 H 3.612795 3.890820 6.708405 2.588782 2.049053 46 H 4.228109 4.800586 5.422439 2.540384 5.189299 47 H 3.536875 4.578660 6.415342 3.889745 5.936377 48 H 4.640897 3.726988 4.690198 3.248675 5.187283 6 7 8 9 10 6 N 0.000000 7 N 2.262274 0.000000 8 N 4.789173 6.651579 0.000000 9 N 9.721709 11.942459 7.610703 0.000000 10 C 1.318245 1.356457 6.091777 10.757570 0.000000 11 C 2.203853 1.314115 5.746163 11.695569 2.078488 12 C 2.430449 3.584104 3.283105 9.918453 3.457617 13 C 3.221839 4.405791 2.963320 9.986795 4.230455 14 C 4.648972 5.823598 2.467781 10.018826 5.719002 15 C 5.703290 6.882995 3.142086 10.299142 6.731284 16 C 4.935977 6.455211 1.300119 8.868125 6.158530 17 C 6.394570 8.085753 2.300854 7.743571 7.658968 18 C 5.661608 7.580922 1.375931 6.846028 6.970906 19 C 8.792087 11.025200 6.468955 1.158634 9.884891 20 C 6.125202 8.232584 2.455164 5.380109 7.419471 21 C 7.069016 9.143581 3.722328 4.820161 8.319632 22 C 7.816404 9.966046 4.862431 3.501065 9.016385 23 C 7.734707 9.966832 5.073003 2.586770 8.902563 24 C 6.876915 9.133831 4.233117 3.505126 8.061412 25 C 6.021296 8.234988 2.855524 4.824525 7.281162 26 C 3.702392 4.172068 4.422304 11.350012 4.319105 27 C 4.082565 4.502903 5.190492 11.583483 4.515744 28 C 5.068583 4.942447 6.532410 12.913175 5.204853 29 C 5.672067 5.102344 7.190799 13.960967 5.690898 30 C 5.400588 4.801276 6.662735 13.776240 5.528794 31 C 4.468178 4.326992 5.338324 12.531537 4.866846 32 H 2.092486 2.143155 6.809891 10.745506 1.076927 33 H 3.226184 2.143894 6.093653 12.474158 3.137061 34 H 3.386238 5.292495 2.029906 8.173746 4.614625 35 H 5.083472 5.901745 3.315727 10.920562 6.032920 36 H 7.280676 8.951939 3.338924 7.695934 8.525961 37 H 7.417254 9.360875 4.060845 5.622474 8.649415 38 H 8.652826 10.755598 5.819697 3.476956 9.817718 39 H 7.105130 9.360110 4.870884 3.484912 8.220677 40 H 5.547976 7.729033 2.501249 5.639042 6.798099 41 H 3.997216 4.827251 4.948771 10.816053 4.534247 42 H 6.587792 5.791733 8.259890 14.972122 6.464731 43 H 6.157787 5.301249 7.411716 14.657546 6.202002 44 H 3.273980 3.914138 3.771799 10.651455 4.104313 45 H 2.579394 4.189951 2.672811 8.938203 3.785604 46 H 5.611704 7.032348 2.938103 9.551420 6.684045 47 H 6.658598 7.847828 3.447482 10.482986 7.723554 48 H 5.917144 6.798885 4.142325 11.246175 6.789007 11 12 13 14 15 11 C 0.000000 12 C 2.509309 0.000000 13 C 3.417020 1.547130 0.000000 14 C 4.702699 2.531726 1.561681 0.000000 15 C 5.857268 3.896297 2.547962 1.528993 0.000000 16 C 5.373621 2.892302 2.506855 1.498937 2.477775 17 C 7.071901 4.645313 4.779244 3.903470 4.685986 18 C 6.696416 4.258329 4.247303 3.658529 4.333349 19 C 10.704239 8.841603 8.905050 8.891495 9.204081 20 C 7.523754 5.235906 5.261351 4.916231 5.447544 21 C 8.466655 6.264466 6.496400 6.126549 6.741823 22 C 9.421340 7.344380 7.562083 7.319312 7.844908 23 C 9.536795 7.549538 7.604726 7.516072 7.880246 24 C 8.707899 6.719746 6.581233 6.570248 6.810110 25 C 7.670293 5.523559 5.328726 5.212403 5.507982 26 C 3.259593 2.525762 1.516947 2.515472 3.006571 27 C 3.943428 3.625354 2.523351 3.559699 3.579287 28 C 4.531441 4.763606 3.792511 4.700377 4.584056 29 C 4.582515 5.102003 4.331937 5.070110 5.086037 30 C 3.997519 4.386579 3.831889 4.401459 4.703007 31 C 3.290442 3.087005 2.547866 3.127858 3.706352 32 H 3.117407 4.442466 5.132783 6.640825 7.573786 33 H 1.077580 2.830800 3.658673 4.710724 5.873546 34 H 4.603847 2.599572 1.920296 2.527237 3.068566 35 H 4.668583 2.762352 2.159362 1.090497 2.156211 36 H 7.948864 5.591247 5.831104 4.937210 5.689550 37 H 8.607024 6.406902 6.778213 6.291639 7.028677 38 H 10.224452 8.199106 8.518503 8.249807 8.826505 39 H 9.038669 7.190317 6.928531 7.044335 7.142358 40 H 7.165411 5.052536 4.618485 4.582891 4.722866 41 H 4.418960 3.873275 2.715412 3.788722 3.673358 42 H 5.406034 6.148924 5.411200 6.114224 6.043611 43 H 4.481820 5.046263 4.675635 5.087268 5.452004 44 H 2.665264 1.087374 2.178345 2.673546 4.141051 45 H 3.283884 1.087796 2.157246 2.833813 4.199324 46 H 6.142457 4.161613 2.760312 2.154087 1.087939 47 H 6.760139 4.691455 3.500070 2.167306 1.088796 48 H 5.807262 4.235991 2.801832 2.164204 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718651 6.598856 5.687409 0.000000 20 C 3.585556 2.530009 1.466033 4.221485 0.000000 21 C 4.709604 3.022229 2.496052 3.710366 1.397613 22 C 5.960954 4.396483 3.763633 2.447629 2.416318 23 C 6.306989 5.195600 4.259284 1.428139 2.793349 24 C 5.522064 4.930383 3.751821 2.449282 2.415918 25 C 4.142013 3.752912 2.477634 3.712923 1.397100 26 C 3.835455 6.193554 5.732096 10.294073 6.750916 27 C 4.835448 7.200593 6.552172 10.588693 7.394059 28 C 6.077620 8.476371 7.895286 11.935723 8.770106 29 C 6.520176 8.906947 8.515508 12.945046 9.535678 30 C 5.821415 8.120827 7.908244 12.713384 9.053186 31 C 4.491688 6.768283 6.556194 11.450770 7.717595 32 H 7.019732 8.422465 7.637402 9.956727 7.914739 33 H 5.498895 7.237784 7.041677 11.446342 8.022481 34 H 2.529532 4.276043 3.264170 7.120488 3.851954 35 H 2.116089 4.252488 4.323021 9.779632 5.689177 36 H 3.481333 1.075997 2.203986 6.591139 2.927953 37 H 4.814708 2.731868 2.718731 4.574229 2.152968 38 H 6.848464 5.060194 4.636397 2.663077 3.397060 39 H 6.161831 5.866957 4.619032 2.666451 3.396345 40 H 3.756426 4.016530 2.671386 4.586376 2.141196 41 H 4.860437 7.124761 6.299132 9.863635 6.960397 42 H 7.577927 9.966651 9.588022 13.970047 10.605072 43 H 6.461990 8.660885 8.591080 13.577648 9.806493 44 H 3.060611 4.679155 4.609119 9.551260 5.750773 45 H 2.612795 3.914368 3.434859 7.857974 4.297215 46 H 2.746478 4.795092 4.156557 8.493014 5.033088 47 H 2.700465 4.527358 4.398598 9.380592 5.563014 48 H 3.426835 5.714421 5.382096 10.168012 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405171 1.397839 0.000000 24 C 2.778976 2.417171 1.396742 0.000000 25 C 2.406673 2.780413 2.406076 1.382414 0.000000 26 C 8.006712 9.053878 9.029210 7.937263 6.724691 27 C 8.714698 9.636469 9.416523 8.208724 7.112211 28 C 10.091511 11.018846 10.782768 9.556901 8.479018 29 C 10.813075 11.837576 11.731422 10.566281 9.411071 30 C 10.258612 11.376325 11.430801 10.364249 9.128768 31 C 8.899537 10.035862 10.144032 9.126346 7.864614 32 H 8.766209 9.322821 9.097477 8.272139 7.647462 33 H 8.957844 10.007903 10.220174 9.410067 8.289027 34 H 5.171737 6.047480 5.879173 4.757092 3.587607 35 H 6.790270 8.055139 8.380813 7.520629 6.149029 36 H 2.920029 4.238650 5.259851 5.269690 4.275325 37 H 1.081307 2.128751 3.380930 3.860037 3.390233 38 H 2.142271 1.080354 2.148095 3.394240 3.860719 39 H 3.859350 3.394567 2.147285 1.080395 2.142610 40 H 3.382828 3.860289 3.387271 2.139818 1.079924 41 H 8.304944 9.114518 8.760845 7.496324 6.497355 42 H 11.888727 12.904875 12.773579 11.589037 10.452539 43 H 10.959283 12.127303 12.268052 11.252481 9.987168 44 H 6.678098 7.855357 8.218769 7.485585 6.241773 45 H 5.251040 6.310013 6.565182 5.828751 4.665913 46 H 6.391708 7.365637 7.231940 6.067394 4.845291 47 H 6.770597 7.910656 8.043894 7.063533 5.760941 48 H 7.795475 8.883887 8.868133 7.746129 6.474172 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382763 0.000000 29 C 2.815016 2.423805 1.382612 0.000000 30 C 2.436441 2.783110 2.378408 1.387517 0.000000 31 C 1.389479 2.373340 2.712960 2.384857 1.379957 32 H 5.219394 5.217190 5.837701 6.421909 6.417048 33 H 3.299356 4.156652 4.572568 4.310220 3.475513 34 H 3.183460 3.589359 4.971581 5.853325 5.616080 35 H 2.703262 3.936438 4.873778 4.939426 4.025426 36 H 7.237578 8.269569 9.538228 9.933402 9.099116 37 H 8.289494 9.135559 10.493392 11.097876 10.419938 38 H 10.022300 10.652032 12.034719 12.820185 12.310151 39 H 8.176297 8.266928 9.568610 10.673205 10.610432 40 H 5.921115 6.188419 7.535832 8.523257 8.337657 41 H 2.139499 1.078135 2.143343 3.396531 3.861143 42 H 3.894344 3.393712 2.137985 1.079633 2.159455 43 H 3.399036 3.862464 3.373382 2.160342 1.079989 44 H 2.875978 4.168976 5.145561 5.204558 4.236073 45 H 3.446105 4.434946 5.672229 6.126196 5.453390 46 H 3.356479 3.618671 4.725457 5.487672 5.321955 47 H 3.999975 4.622955 5.535483 5.919122 5.450313 48 H 2.664983 3.048425 3.806694 4.220459 3.951929 31 32 33 34 35 31 C 0.000000 32 H 5.842004 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418747 5.252820 5.157681 0.000000 35 H 2.790442 7.032576 4.431209 3.528525 0.000000 36 H 7.750768 9.266387 8.091010 5.310267 5.194027 37 H 9.043774 9.166865 9.002260 5.702556 6.803443 38 H 10.955880 10.101517 10.795711 7.067890 8.924630 39 H 9.443335 8.329751 9.800527 5.026521 8.055898 40 H 7.130448 7.186706 7.784772 2.795188 5.600135 41 H 3.357009 5.088610 4.841924 3.146002 4.416484 42 H 3.376704 7.120408 5.082418 6.901676 5.937968 43 H 2.127787 7.110568 3.742441 6.533516 4.513857 44 H 2.948576 5.147007 2.581312 3.520628 2.464786 45 H 4.132129 4.646105 3.732563 2.361636 3.245277 46 H 4.347501 7.416407 6.336807 2.607513 3.053047 47 H 4.501463 8.586346 6.693994 3.903175 2.518047 48 H 3.199100 7.636100 5.733029 3.698600 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.297299 0.000000 38 H 4.700336 2.456140 0.000000 39 H 6.281171 4.940368 4.283845 0.000000 40 H 4.740897 4.280255 4.940614 2.472532 0.000000 41 H 8.198213 8.838701 10.154477 7.450122 5.522690 42 H 10.988239 12.176637 13.891987 11.657953 9.545090 43 H 9.585830 11.034317 13.026383 11.553245 9.242464 44 H 5.546325 6.652793 8.645508 8.045792 5.849793 45 H 4.817953 5.401854 7.141753 6.379176 4.346130 46 H 5.810472 6.836019 8.392497 6.285612 3.953921 47 H 5.427343 6.972974 8.846566 7.466390 5.083461 48 H 6.717034 8.086106 9.876461 7.999755 5.623565 41 42 43 44 45 41 H 0.000000 42 H 4.275471 0.000000 43 H 4.940526 2.521894 0.000000 44 H 4.625738 6.213782 4.689126 0.000000 45 H 4.473075 7.183199 6.118075 1.769818 0.000000 46 H 3.387624 6.440852 6.183996 4.647808 4.310878 47 H 4.739931 6.824265 6.074686 4.784556 4.893269 48 H 3.332795 5.111103 4.706332 4.428244 4.766197 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704341 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3124722530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2726696531 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000009 0.000004 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000744 -0.000001314 -0.000001920 2 9 0.000000742 -0.000000572 -0.000001401 3 9 0.000002908 0.000001376 0.000000676 4 8 0.000000817 0.000000783 0.000000115 5 7 -0.000002897 -0.000000391 0.000001588 6 7 -0.000000915 0.000001689 0.000000241 7 7 -0.000000190 0.000000350 0.000002979 8 7 0.000000138 -0.000000508 -0.000000468 9 7 -0.000000877 0.000000358 0.000001331 10 6 -0.000001100 0.000002753 0.000001174 11 6 0.000000111 0.000000217 0.000000325 12 6 -0.000000767 -0.000000163 0.000000423 13 6 -0.000000609 -0.000000430 -0.000000195 14 6 0.000000492 -0.000000783 -0.000001056 15 6 0.000001419 -0.000000446 -0.000000706 16 6 0.000000274 -0.000000518 -0.000001082 17 6 -0.000000954 -0.000001387 -0.000001861 18 6 0.000000259 -0.000000855 -0.000000716 19 6 -0.000002785 0.000001108 -0.000001081 20 6 -0.000000947 -0.000000718 -0.000000001 21 6 -0.000000750 -0.000001028 -0.000000317 22 6 -0.000000656 -0.000001092 -0.000000954 23 6 -0.000000451 -0.000000303 0.000000920 24 6 -0.000000019 0.000000160 0.000001988 25 6 -0.000000008 -0.000000038 -0.000000102 26 6 -0.000000068 0.000000093 0.000000437 27 6 0.000001760 0.000000578 0.000001570 28 6 0.000002366 0.000001288 0.000000156 29 6 0.000000753 0.000001520 0.000000144 30 6 0.000000689 -0.000000130 0.000001043 31 6 0.000000270 0.000000914 -0.000000930 32 1 -0.000001507 0.000001741 0.000002379 33 1 -0.000001517 0.000000222 0.000000421 34 1 0.000000272 0.000000245 0.000000488 35 1 0.000000513 -0.000000944 -0.000000737 36 1 -0.000001189 -0.000002088 -0.000001611 37 1 -0.000001882 -0.000001368 -0.000001032 38 1 -0.000002069 -0.000000855 -0.000000638 39 1 -0.000000112 0.000000795 0.000000647 40 1 0.000000370 0.000000245 -0.000000067 41 1 0.000001928 0.000000864 0.000001015 42 1 0.000002132 0.000001025 0.000000258 43 1 0.000000997 -0.000000119 -0.000000378 44 1 -0.000001259 -0.000000561 -0.000000311 45 1 -0.000000907 -0.000000354 0.000000593 46 1 0.000001918 -0.000000287 -0.000000762 47 1 0.000001961 -0.000000764 -0.000001517 48 1 0.000002091 -0.000000309 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002979 RMS 0.000001129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002005 RMS 0.000000371 Search for a local minimum. Step number 94 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= 1.12D-10 DEPred=-4.36D-12 R=-2.57D+01 Trust test=-2.57D+01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00187 0.00247 0.00336 0.00535 0.00616 Eigenvalues --- 0.00696 0.00815 0.00974 0.01253 0.01504 Eigenvalues --- 0.01608 0.01788 0.01865 0.01951 0.02066 Eigenvalues --- 0.02133 0.02139 0.02147 0.02165 0.02186 Eigenvalues --- 0.02208 0.02215 0.02241 0.02269 0.02271 Eigenvalues --- 0.02306 0.02342 0.02429 0.02464 0.02513 Eigenvalues --- 0.02558 0.02994 0.03910 0.04594 0.04628 Eigenvalues --- 0.04755 0.04774 0.04978 0.05204 0.05555 Eigenvalues --- 0.05581 0.05616 0.05751 0.06582 0.06975 Eigenvalues --- 0.08049 0.08576 0.09013 0.09218 0.11976 Eigenvalues --- 0.13431 0.13885 0.14345 0.14891 0.15170 Eigenvalues --- 0.15421 0.15620 0.15840 0.15906 0.15969 Eigenvalues --- 0.15989 0.16018 0.16137 0.16525 0.16918 Eigenvalues --- 0.17460 0.19201 0.19691 0.20809 0.21113 Eigenvalues --- 0.22013 0.22083 0.22485 0.22655 0.22920 Eigenvalues --- 0.23374 0.23517 0.24034 0.24700 0.24950 Eigenvalues --- 0.25132 0.25653 0.26039 0.26586 0.27303 Eigenvalues --- 0.28006 0.28561 0.28875 0.30818 0.31810 Eigenvalues --- 0.33446 0.35343 0.35986 0.36885 0.37917 Eigenvalues --- 0.38194 0.38702 0.39057 0.39813 0.41111 Eigenvalues --- 0.42104 0.43399 0.44473 0.45069 0.45822 Eigenvalues --- 0.46306 0.46778 0.46800 0.47320 0.47719 Eigenvalues --- 0.48258 0.48485 0.48753 0.49173 0.49587 Eigenvalues --- 0.49999 0.50692 0.51967 0.52485 0.53146 Eigenvalues --- 0.53870 0.54764 0.55335 0.56194 0.58606 Eigenvalues --- 0.59480 0.61488 0.62167 0.62679 0.62907 Eigenvalues --- 0.64577 0.65014 0.66510 0.67111 0.68847 Eigenvalues --- 0.75023 0.78195 1.38951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-8.79897435D-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= 1.86836339D-03 Quartic linear search produced a step of -0.98110. Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 0.00000 2.62573 R45 2.61304 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 -0.00000 -0.00000 1.86474 A3 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24491 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 -0.00000 0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 -0.00000 0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 0.00000 1.92719 A23 1.86251 -0.00000 -0.00000 0.00000 -0.00000 1.86251 A24 1.90327 0.00000 0.00000 -0.00000 0.00000 1.90328 A25 1.93791 -0.00000 -0.00000 0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91928 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 -0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 -0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90100 -0.00000 -0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 -0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 0.00000 0.00000 1.89587 A39 1.98503 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 -0.00000 0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 0.00000 2.15597 A42 1.92916 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 -0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 -0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 -0.00000 0.00000 -0.00000 1.99028 A46 2.08532 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 0.00000 2.20752 A48 2.11673 -0.00000 -0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A50 2.07506 -0.00000 -0.00000 0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 -0.00000 0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 0.00000 -0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 0.00000 2.09839 A59 2.09010 0.00000 -0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A61 2.08815 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 0.00000 -0.00000 2.10172 A63 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 -0.00000 -0.00000 -0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 -0.00000 0.00000 -0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 -0.00000 0.00000 -0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00000 0.00000 3.14250 D1 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D2 3.13546 -0.00000 -0.00001 -0.00000 -0.00001 3.13545 D3 0.00628 0.00000 0.00000 -0.00000 0.00000 0.00628 D4 -3.10944 0.00000 0.00000 0.00000 0.00001 -3.10944 D5 1.14841 0.00000 -0.00000 0.00000 0.00000 1.14841 D6 -0.95341 0.00000 -0.00000 0.00000 0.00000 -0.95341 D7 -3.03070 -0.00000 -0.00000 0.00000 0.00000 -3.03070 D8 0.00644 0.00000 0.00000 0.00000 0.00001 0.00644 D9 3.07641 0.00000 0.00001 0.00000 0.00001 3.07642 D10 -0.00873 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.159894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064246 6.675676 2 9 0 -1.752087 11.004199 3.035852 3 9 0 2.296319 9.258793 -0.100030 4 8 0 1.182299 8.323107 4.443767 5 7 0 1.088872 11.261552 5.002155 6 7 0 2.345384 11.047031 5.440336 7 7 0 2.230176 12.965976 4.247754 8 7 0 -0.469173 7.321274 6.504813 9 7 0 3.560767 4.031854 12.060184 10 6 0 2.985821 12.095767 4.963090 11 6 0 1.043365 12.403347 4.290506 12 6 0 0.041209 10.303146 5.229383 13 6 0 0.060703 9.131445 4.219259 14 6 0 -1.251240 8.299386 4.378405 15 6 0 -1.236367 7.070978 3.468124 16 6 0 -1.416647 7.872527 5.805724 17 6 0 -2.172767 7.350919 8.051041 18 6 0 -0.872585 7.022497 7.785898 19 6 0 2.813046 4.542568 11.337331 20 6 0 0.073907 6.393685 8.712182 21 6 0 -0.174360 6.353318 10.086975 22 6 0 0.717540 5.746431 10.949453 23 6 0 1.888252 5.170109 10.448216 24 6 0 2.150198 5.213589 9.076947 25 6 0 1.249506 5.820107 8.221400 26 6 0 0.169081 9.642184 2.794994 27 6 0 1.207094 9.217001 1.972981 28 6 0 1.289290 9.684021 0.674069 29 6 0 0.369478 10.570374 0.144971 30 6 0 -0.666695 11.007043 0.957910 31 6 0 -0.744667 10.537903 2.253328 32 1 0 4.037239 12.242227 5.144313 33 1 0 0.133755 12.770102 3.844097 34 1 0 1.064420 7.914943 5.314800 35 1 0 -2.087818 8.945208 4.109639 36 1 0 -2.732579 7.191841 8.956067 37 1 0 -1.064058 6.817168 10.490092 38 1 0 0.522155 5.721138 12.011691 39 1 0 3.056754 4.769688 8.691771 40 1 0 1.444450 5.849702 7.159630 41 1 0 1.945719 8.532846 2.358654 42 1 0 0.472462 10.911535 -0.874151 43 1 0 -1.409209 11.707131 0.604461 44 1 0 -0.910992 10.826166 5.183065 45 1 0 0.174142 9.901057 6.231359 46 1 0 -0.369856 6.454997 3.699076 47 1 0 -2.138623 6.477999 3.608786 48 1 0 -1.178041 7.372884 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818802 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664166 4.216764 4.771021 0.000000 5 N 5.382793 3.464625 5.612599 2.992488 0.000000 6 N 6.163571 4.751068 5.822016 3.125008 1.347904 7 N 7.502786 4.601705 5.714089 4.763685 2.185579 8 N 2.552343 5.219530 7.417944 2.824702 4.495695 9 N 9.330555 12.580881 13.296260 9.059898 10.401661 10 C 7.340837 5.230061 5.844572 4.213710 2.072645 11 C 6.332963 3.368430 5.543909 4.085481 1.346184 12 C 3.972982 2.918726 5.880378 2.416575 1.437975 13 C 3.996035 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060932 5.793273 2.434532 3.826175 15 C 3.749575 3.990370 5.477054 2.893035 5.031987 16 C 1.734580 4.194291 7.112369 2.968581 4.290552 17 C 1.713660 6.218966 9.489608 5.021358 5.935237 18 C 2.539399 6.260224 8.788108 4.133276 5.437474 19 C 8.174918 11.467678 12.382367 8.029510 9.394252 20 C 3.976433 7.537361 9.529063 4.813581 6.204078 21 C 4.692615 8.592918 10.877551 6.129142 7.179269 22 C 6.063022 9.816734 11.701296 7.012789 8.119409 23 C 6.751544 10.110974 11.320307 6.818590 8.210010 24 C 6.280714 9.233299 10.030052 5.663240 7.369410 25 C 4.968435 7.923022 9.064579 4.532112 6.324450 26 C 5.196109 2.367273 3.612935 2.342014 2.887893 27 C 6.352441 3.616700 2.342122 2.627631 3.656508 28 C 7.499002 4.070732 1.339461 4.009259 4.610976 29 C 7.723535 3.611985 2.343712 4.918388 4.958577 30 C 6.809032 2.344339 3.599315 4.772158 4.416187 31 C 5.508465 1.358186 4.052408 3.662861 3.382541 32 H 8.245926 6.284474 6.279715 4.899077 3.110435 33 H 6.276700 2.707042 5.706322 4.608125 2.128161 34 H 4.198878 4.761283 5.713484 0.969119 3.361270 35 H 2.833448 2.346311 6.086075 3.345492 4.031550 36 H 2.447652 7.109457 10.562907 6.080040 6.841013 37 H 4.415206 8.577313 11.375604 6.623595 7.382758 38 H 6.760814 10.660609 12.741917 8.029913 8.952706 39 H 7.103609 9.694508 9.900813 5.846871 7.722054 40 H 4.904706 7.334318 8.065373 3.682711 5.836887 41 H 6.510433 4.498882 2.587479 2.230358 3.894627 42 H 8.747239 4.499481 2.580169 5.956852 5.918906 43 H 7.236550 2.554084 4.496844 5.736533 5.077269 44 H 3.719161 2.312933 6.376096 3.345704 2.054689 45 H 3.612812 3.890828 6.708400 2.588782 2.049054 46 H 4.228095 4.800589 5.422450 2.540390 5.189303 47 H 3.536853 4.578662 6.415360 3.889749 5.936378 48 H 4.640886 3.726988 4.690217 3.248680 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651576 0.000000 9 N 9.721740 11.942489 7.610706 0.000000 10 C 1.318245 1.356455 6.091771 10.757601 0.000000 11 C 2.203850 1.314115 5.746163 11.695601 2.078488 12 C 2.430450 3.584108 3.283104 9.918479 3.457620 13 C 3.221842 4.405797 2.963317 9.986810 4.230461 14 C 4.648973 5.823605 2.467782 10.018831 5.719007 15 C 5.703294 6.883004 3.142088 10.299139 6.731292 16 C 4.935976 6.455215 1.300120 8.868127 6.158531 17 C 6.394584 8.085775 2.300854 7.743567 7.658985 18 C 5.661613 7.580931 1.375931 6.846026 6.970911 19 C 8.792115 11.025227 6.468956 1.158634 9.884918 20 C 6.125211 8.232595 2.455165 5.380107 7.419479 21 C 7.069038 9.143606 3.722329 4.820158 8.319654 22 C 7.816432 9.966076 4.862432 3.501062 9.016413 23 C 7.734729 9.966854 5.073006 2.586769 8.902583 24 C 6.876924 9.133838 4.233121 3.505125 8.061417 25 C 6.021296 8.234987 2.855527 4.824524 7.281159 26 C 3.702395 4.172076 4.422301 11.350025 4.319113 27 C 4.082556 4.502898 5.190487 11.583487 4.515740 28 C 5.068573 4.942441 6.532407 12.913180 5.204848 29 C 5.672063 5.102346 7.190798 13.960976 5.690901 30 C 5.400590 4.801287 6.662736 13.776254 5.528803 31 C 4.468182 4.327004 5.338327 12.531555 4.866857 32 H 2.092486 2.143154 6.809882 10.745535 1.076928 33 H 3.226183 2.143895 6.093658 12.474192 3.137061 34 H 3.386237 5.292495 2.029898 8.173758 4.614625 35 H 5.083473 5.901755 3.315725 10.920564 6.032927 36 H 7.280698 8.951971 3.338923 7.695926 8.525987 37 H 7.417282 9.360908 4.060844 5.622470 8.649443 38 H 8.652861 10.755637 5.819697 3.476953 9.817755 39 H 7.105132 9.360109 4.870887 3.484915 8.220676 40 H 5.547961 7.729019 2.501253 5.639042 6.798083 41 H 3.997202 4.827241 4.948763 10.816053 4.534237 42 H 6.587788 5.791735 8.259889 14.972129 6.464733 43 H 6.157791 5.301264 7.411718 14.657562 6.202014 44 H 3.273982 3.914145 3.771801 10.651481 4.104318 45 H 2.579393 4.189951 2.672809 8.938230 3.785604 46 H 5.611710 7.032357 2.938105 9.551416 6.684054 47 H 6.658600 7.847836 3.447485 10.482977 7.723560 48 H 5.917150 6.798897 4.142326 11.246173 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547964 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498936 2.477773 17 C 7.071927 4.645329 4.779248 3.903468 4.685973 18 C 6.696430 4.258338 4.247306 3.658530 4.333343 19 C 10.704268 8.841626 8.905062 8.891499 9.204076 20 C 7.523769 5.235918 5.261356 4.916232 5.447540 21 C 8.466685 6.264488 6.496409 6.126551 6.741816 22 C 9.421373 7.344405 7.562095 7.319314 7.844901 23 C 9.536821 7.549560 7.604737 7.516076 7.880243 24 C 8.707911 6.719760 6.581240 6.570253 6.810111 25 C 7.670298 5.523567 5.328729 5.212406 5.507983 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943416 3.625348 2.523350 3.559703 3.579297 28 C 4.531427 4.763603 3.792511 4.700383 4.584068 29 C 4.582508 5.102001 4.331937 5.070115 5.086045 30 C 3.997521 4.386580 3.831889 4.401463 4.703010 31 C 3.290446 3.087008 2.547868 3.127863 3.706355 32 H 3.117407 4.442469 5.132790 6.640830 7.573794 33 H 1.077581 2.830805 3.658676 4.710732 5.873552 34 H 4.603845 2.599571 1.920296 2.527235 3.068568 35 H 4.668591 2.762350 2.159361 1.090497 2.156212 36 H 7.948900 5.591270 5.831110 4.937207 5.689533 37 H 8.607061 6.406927 6.778224 6.291640 7.028666 38 H 10.224494 8.199134 8.518517 8.249809 8.826495 39 H 9.038673 7.190327 6.928536 7.044339 7.142360 40 H 7.165403 5.052534 4.618482 4.582893 4.722871 41 H 4.418945 3.873268 2.715411 3.788725 3.673370 42 H 5.406026 6.148923 5.411200 6.114230 6.043619 43 H 4.481826 5.046265 4.675635 5.087271 5.452005 44 H 2.665272 1.087374 2.178346 2.673548 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142463 4.161618 2.760316 2.154088 1.087939 47 H 6.760144 4.691456 3.500070 2.167306 1.088796 48 H 5.807268 4.235994 2.801834 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718652 6.598853 5.687407 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022228 2.496051 3.710363 1.397613 22 C 5.960955 4.396482 3.763632 2.447627 2.416317 23 C 6.306992 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449280 2.415918 25 C 4.142015 3.752913 2.477635 3.712921 1.397101 26 C 3.835455 6.193559 5.732098 10.294083 6.750919 27 C 4.835447 7.200592 6.552169 10.588694 7.394055 28 C 6.077622 8.476374 7.895285 11.935725 8.770104 29 C 6.520180 8.906954 8.515510 12.945052 9.535680 30 C 5.821419 8.120837 7.908250 12.713395 9.053193 31 C 4.491694 6.768295 6.556202 11.450785 7.717604 32 H 7.019731 8.422478 7.637403 9.956750 7.914742 33 H 5.498906 7.237815 7.041696 11.446374 8.022502 34 H 2.529526 4.276040 3.264165 7.120497 3.851953 35 H 2.116087 4.252484 4.323019 9.779634 5.689176 36 H 3.481332 1.075997 2.203985 6.591132 2.927952 37 H 4.814707 2.731867 2.718729 4.574227 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866956 4.619033 2.666452 3.396345 40 H 3.756429 4.016531 2.671388 4.586375 2.141197 41 H 4.860434 7.124756 6.299125 9.863631 6.960389 42 H 7.577931 9.966658 9.588025 13.970053 10.605074 43 H 6.461996 8.660898 8.591089 13.577662 9.806502 44 H 3.060616 4.679177 4.609133 9.551285 5.750789 45 H 2.612797 3.914387 3.434870 7.858000 4.297230 46 H 2.746476 4.795077 4.156550 8.493008 5.033082 47 H 2.700463 4.527338 4.398591 9.380582 5.563007 48 H 3.426835 5.714410 5.382092 10.168008 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382415 0.000000 26 C 8.006720 9.053889 9.029220 7.937267 6.724691 27 C 8.714699 9.636471 9.416524 8.208720 7.112203 28 C 10.091514 11.018849 10.782769 9.556897 8.479011 29 C 10.813083 11.837585 11.731428 10.566281 9.411068 30 C 10.258624 11.376339 11.430812 10.364254 9.128769 31 C 8.899552 10.035879 10.144046 9.126355 7.864618 32 H 8.766226 9.322844 9.097494 8.272140 7.647454 33 H 8.957878 10.007940 10.220203 9.410082 8.289036 34 H 5.171740 6.047486 5.879181 4.757097 3.587606 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920028 4.238647 5.259847 5.269687 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860289 3.387271 2.139819 1.079924 41 H 8.304940 9.114514 8.760840 7.496316 6.497343 42 H 11.888734 12.904882 12.773584 11.589036 10.452535 43 H 10.959299 12.127320 12.268065 11.252488 9.987171 44 H 6.678122 7.855384 8.218793 7.485600 6.241783 45 H 5.251064 6.310041 6.565205 5.828767 4.665922 46 H 6.391698 7.365628 7.231935 6.067393 4.845290 47 H 6.770584 7.910642 8.043886 7.063534 5.760942 48 H 7.795469 8.883881 8.868130 7.746130 6.474172 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219404 5.217189 5.837699 6.421915 6.417060 33 H 3.299354 4.156640 4.572552 4.310209 3.475510 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703268 3.936448 4.873791 4.939439 4.025437 36 H 7.237584 8.269570 9.538233 9.933411 9.099130 37 H 8.289504 9.135563 10.493398 11.097888 10.419954 38 H 10.022313 10.652037 12.034725 12.820197 12.310168 39 H 8.176298 8.266920 9.568602 10.673200 10.610433 40 H 5.921109 6.188405 7.535819 8.523247 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168973 5.145560 5.204558 4.236076 45 H 3.446106 4.434941 5.672225 6.126195 5.453391 46 H 3.356482 3.618679 4.725466 5.487677 5.321957 47 H 3.999977 4.622966 5.535497 5.919131 5.450317 48 H 2.664987 3.048439 3.806711 4.220468 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842016 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252819 5.157681 0.000000 35 H 2.790452 7.032582 4.431220 3.528522 0.000000 36 H 7.750783 9.266408 8.091052 5.310264 5.194024 37 H 9.043792 9.166889 9.002302 5.702559 6.803442 38 H 10.955899 10.101550 10.795756 7.067898 8.924630 39 H 9.443340 8.329745 9.800535 5.026525 8.055900 40 H 7.130446 7.186684 7.784768 2.795181 5.600136 41 H 3.357011 5.088601 4.841910 3.145996 4.416493 42 H 3.376704 7.120414 5.082406 6.901674 5.937983 43 H 2.127786 7.110582 3.742444 6.533516 4.513868 44 H 2.948580 5.147012 2.581322 3.520628 2.464785 45 H 4.132132 4.646103 3.732569 2.361636 3.245274 46 H 4.347504 7.416416 6.336813 2.607519 3.053049 47 H 4.501467 8.586353 6.694000 3.903176 2.518047 48 H 3.199104 7.636112 5.733035 3.698603 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297298 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281167 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198209 8.838699 10.154475 7.450110 5.522672 42 H 10.988248 12.176648 13.891999 11.657947 9.545080 43 H 9.585848 11.034336 13.026403 11.553248 9.242461 44 H 5.546354 6.652821 8.645539 8.045803 5.849795 45 H 4.817978 5.401881 7.141784 6.379187 4.346130 46 H 5.810452 6.836007 8.392485 6.285613 3.953925 47 H 5.427317 6.972955 8.846547 7.466392 5.083470 48 H 6.717019 8.086098 9.876453 7.999756 5.623568 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213784 4.689130 0.000000 45 H 4.473067 7.183198 6.118079 1.769820 0.000000 46 H 3.387635 6.440857 6.183996 4.647813 4.310884 47 H 4.739945 6.824275 6.074689 4.784557 4.893271 48 H 3.332813 5.111112 4.706332 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113252687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715226875 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000004 0.000000 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000415 -0.000001571 -0.000001642 2 9 -0.000000013 -0.000000550 -0.000000552 3 9 0.000002290 0.000001750 0.000001147 4 8 0.000000537 0.000000391 0.000000568 5 7 -0.000000904 0.000000542 0.000000755 6 7 -0.000001069 0.000000876 0.000001434 7 7 -0.000001571 0.000000977 0.000001479 8 7 -0.000000217 -0.000000421 -0.000000679 9 7 -0.000001152 0.000000465 0.000000969 10 6 -0.000001385 0.000001197 0.000001946 11 6 -0.000001116 0.000000578 0.000000967 12 6 -0.000000644 -0.000000131 0.000000051 13 6 0.000000276 -0.000000025 -0.000000133 14 6 0.000000630 -0.000000674 -0.000000753 15 6 0.000001742 -0.000000410 -0.000000898 16 6 0.000000356 -0.000000981 -0.000000893 17 6 -0.000000768 -0.000001586 -0.000001299 18 6 -0.000000361 -0.000000903 -0.000000971 19 6 -0.000001565 0.000000497 0.000000228 20 6 -0.000000613 -0.000000664 -0.000000469 21 6 -0.000001253 -0.000000949 -0.000000528 22 6 -0.000001221 -0.000000791 -0.000000265 23 6 -0.000000764 -0.000000117 0.000000352 24 6 -0.000000359 0.000000314 0.000000604 25 6 -0.000000066 -0.000000089 0.000000073 26 6 0.000000905 0.000000349 0.000000178 27 6 0.000001425 0.000000914 0.000000450 28 6 0.000001936 0.000001083 0.000000602 29 6 0.000001708 0.000000772 0.000000305 30 6 0.000001158 0.000000278 -0.000000215 31 6 0.000000695 -0.000000052 -0.000000240 32 1 -0.000001533 0.000001726 0.000002378 33 1 -0.000001144 0.000000168 0.000000543 34 1 0.000000433 0.000000428 0.000000118 35 1 0.000000428 -0.000000876 -0.000001186 36 1 -0.000001147 -0.000001893 -0.000001674 37 1 -0.000001745 -0.000001390 -0.000000929 38 1 -0.000001982 -0.000000881 -0.000000386 39 1 0.000000033 0.000000811 0.000000795 40 1 0.000000351 0.000000270 0.000000233 41 1 0.000001483 0.000001227 0.000000782 42 1 0.000002050 0.000001017 0.000000464 43 1 0.000000924 -0.000000025 -0.000000401 44 1 -0.000000963 -0.000000481 -0.000000291 45 1 -0.000001017 -0.000000170 0.000000173 46 1 0.000001740 0.000000006 -0.000000686 47 1 0.000001873 -0.000000793 -0.000001532 48 1 0.000002016 -0.000000211 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000582 RMS 0.000000065 Search for a local minimum. Step number 95 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 DE= -7.32D-11 DEPred=-6.16D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00169 0.00207 0.00277 0.00527 0.00652 Eigenvalues --- 0.00729 0.00847 0.01035 0.01336 0.01485 Eigenvalues --- 0.01619 0.01754 0.01834 0.01956 0.02041 Eigenvalues --- 0.02112 0.02136 0.02144 0.02156 0.02173 Eigenvalues --- 0.02200 0.02212 0.02235 0.02245 0.02281 Eigenvalues --- 0.02298 0.02342 0.02408 0.02494 0.02546 Eigenvalues --- 0.02560 0.03432 0.04010 0.04433 0.04613 Eigenvalues --- 0.04692 0.04978 0.05097 0.05302 0.05574 Eigenvalues --- 0.05616 0.05703 0.05882 0.06626 0.06979 Eigenvalues --- 0.07915 0.08250 0.08626 0.09069 0.11204 Eigenvalues --- 0.12547 0.13610 0.14082 0.14599 0.14953 Eigenvalues --- 0.15438 0.15608 0.15856 0.15896 0.15936 Eigenvalues --- 0.15991 0.16028 0.16105 0.16309 0.16827 Eigenvalues --- 0.18321 0.19358 0.19810 0.20355 0.20825 Eigenvalues --- 0.21936 0.22093 0.22379 0.22664 0.22819 Eigenvalues --- 0.23009 0.23287 0.23996 0.24753 0.24980 Eigenvalues --- 0.25175 0.25488 0.26080 0.26751 0.27272 Eigenvalues --- 0.27857 0.28522 0.28620 0.30863 0.31139 Eigenvalues --- 0.33706 0.34751 0.35852 0.37085 0.37258 Eigenvalues --- 0.38292 0.38666 0.39532 0.39981 0.40210 Eigenvalues --- 0.42316 0.43997 0.44885 0.45027 0.45862 Eigenvalues --- 0.45884 0.46348 0.46747 0.47351 0.47899 Eigenvalues --- 0.48149 0.48488 0.48686 0.49308 0.49777 Eigenvalues --- 0.50321 0.50584 0.51191 0.52109 0.53155 Eigenvalues --- 0.54158 0.55513 0.56362 0.58814 0.59541 Eigenvalues --- 0.61457 0.61941 0.62447 0.62746 0.64375 Eigenvalues --- 0.64931 0.66194 0.67184 0.68602 0.72496 Eigenvalues --- 0.75227 0.78225 1.38397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.67821576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69061884D-03 Quartic linear search produced a step of -0.03637. Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 -0.00000 2.54392 R9 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 -0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 -0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 -0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 -0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 -0.00000 -0.00000 -0.00000 1.90079 A21 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.708787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905004 8.064242 6.675675 2 9 0 -1.752085 11.004203 3.035854 3 9 0 2.296313 9.258786 -0.100033 4 8 0 1.182295 8.323104 4.443766 5 7 0 1.088875 11.261546 5.002159 6 7 0 2.345384 11.047023 5.440348 7 7 0 2.230187 12.965967 4.247763 8 7 0 -0.469177 7.321270 6.504810 9 7 0 3.560780 4.031880 12.060186 10 6 0 2.985826 12.095757 4.963104 11 6 0 1.043375 12.403341 4.290509 12 6 0 0.041209 10.303144 5.229384 13 6 0 0.060700 9.131444 4.219258 14 6 0 -1.251244 8.299387 4.378403 15 6 0 -1.236373 7.070981 3.468119 16 6 0 -1.416650 7.872524 5.805722 17 6 0 -2.172769 7.350913 8.051038 18 6 0 -0.872588 7.022492 7.785895 19 6 0 2.813054 4.542585 11.337332 20 6 0 0.073905 6.393682 8.712178 21 6 0 -0.174363 6.353313 10.086971 22 6 0 0.717539 5.746432 10.949451 23 6 0 1.888256 5.170119 10.448215 24 6 0 2.150204 5.213601 9.076947 25 6 0 1.249509 5.820112 8.221399 26 6 0 0.169079 9.642183 2.794994 27 6 0 1.207091 9.216998 1.972980 28 6 0 1.289286 9.684018 0.674067 29 6 0 0.369477 10.570375 0.144971 30 6 0 -0.666694 11.007047 0.957911 31 6 0 -0.744666 10.537906 2.253328 32 1 0 4.037244 12.242216 5.144332 33 1 0 0.133768 12.770098 3.844095 34 1 0 1.064417 7.914940 5.314799 35 1 0 -2.087821 8.945211 4.109640 36 1 0 -2.732581 7.191835 8.956065 37 1 0 -1.064065 6.817157 10.490088 38 1 0 0.522152 5.721137 12.011689 39 1 0 3.056764 4.769707 8.691772 40 1 0 1.444455 5.849710 7.159629 41 1 0 1.945713 8.532840 2.358651 42 1 0 0.472461 10.911537 -0.874151 43 1 0 -1.409206 11.707138 0.604463 44 1 0 -0.910992 10.826166 5.183065 45 1 0 0.174139 9.901053 6.231359 46 1 0 -0.369864 6.454997 3.699070 47 1 0 -2.138631 6.478004 3.608779 48 1 0 -1.178045 7.372889 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818806 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664166 4.216764 4.771022 0.000000 5 N 5.382795 3.464626 5.612604 2.992487 0.000000 6 N 6.163570 4.751071 5.822029 3.125011 1.347904 7 N 7.502790 4.601709 5.714096 4.763683 2.185579 8 N 2.552343 5.219531 7.417942 2.824701 4.495694 9 N 9.330556 12.580874 13.296254 9.059892 10.401641 10 C 7.340837 5.230065 5.844587 4.213710 2.072644 11 C 6.332968 3.368433 5.543910 4.085477 1.346184 12 C 3.972985 2.918726 5.880380 2.416575 1.437975 13 C 3.996036 2.862492 4.865230 1.400641 2.491469 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749575 3.990370 5.477050 2.893036 5.031988 16 C 1.734581 4.194294 7.112367 2.968580 4.290553 17 C 1.713660 6.218969 9.489607 5.021357 5.935238 18 C 2.539399 6.260226 8.788106 4.133275 5.437472 19 C 8.174919 11.467673 12.382362 8.029504 9.394234 20 C 3.976433 7.537361 9.529061 4.813579 6.204072 21 C 4.692613 8.592918 10.877549 6.129140 7.179265 22 C 6.063021 9.816732 11.701293 7.012786 8.119400 23 C 6.751545 10.110971 11.320303 6.818585 8.209996 24 C 6.280715 9.233295 10.030047 5.663234 7.369393 25 C 4.968436 7.923019 9.064575 4.532107 6.324438 26 C 5.196111 2.367273 3.612935 2.342014 2.887896 27 C 6.352441 3.616700 2.342122 2.627632 3.656512 28 C 7.499003 4.070732 1.339461 4.009260 4.610980 29 C 7.723537 3.611985 2.343712 4.918388 4.958581 30 C 6.809035 2.344339 3.599315 4.772159 4.416190 31 C 5.508468 1.358186 4.052408 3.662861 3.382544 32 H 8.245925 6.284479 6.279735 4.899078 3.110434 33 H 6.276708 2.707042 5.706317 4.608121 2.128162 34 H 4.198878 4.761283 5.713484 0.969119 3.361267 35 H 2.833448 2.346313 6.086075 3.345493 4.031551 36 H 2.447652 7.109460 10.562906 6.080039 6.841013 37 H 4.415203 8.577315 11.375604 6.623595 7.382758 38 H 6.760812 10.660608 12.741916 8.029911 8.952699 39 H 7.103611 9.694503 9.900806 5.846864 7.722034 40 H 4.904708 7.334316 8.065368 3.682705 5.836873 41 H 6.510433 4.498882 2.587479 2.230359 3.894630 42 H 8.747241 4.499481 2.580170 5.956853 5.918910 43 H 7.236554 2.554084 4.496844 5.736533 5.077272 44 H 3.719165 2.312931 6.376097 3.345704 2.054690 45 H 3.612812 3.890827 6.708403 2.588783 2.049053 46 H 4.228094 4.800590 5.422446 2.540392 5.189304 47 H 3.536853 4.578662 6.415354 3.889749 5.936378 48 H 4.640887 3.726987 4.690211 3.248680 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651574 0.000000 9 N 9.721712 11.942460 7.610706 0.000000 10 C 1.318245 1.356455 6.091767 10.757567 0.000000 11 C 2.203850 1.314115 5.746163 11.695579 2.078487 12 C 2.430450 3.584108 3.283105 9.918467 3.457620 13 C 3.221846 4.405798 2.963317 9.986804 4.230464 14 C 4.648975 5.823607 2.467782 10.018831 5.719009 15 C 5.703296 6.883004 3.142090 10.299147 6.731294 16 C 4.935975 6.455216 1.300119 8.868127 6.158531 17 C 6.394580 8.085775 2.300853 7.743567 7.658981 18 C 5.661606 7.580929 1.375931 6.846026 6.970906 19 C 8.792090 11.025202 6.468956 1.158634 9.884889 20 C 6.125200 8.232587 2.455165 5.380107 7.419468 21 C 7.069028 9.143599 3.722329 4.820158 8.319644 22 C 7.816417 9.966063 4.862432 3.501062 9.016397 23 C 7.734708 9.966834 5.073006 2.586769 8.902560 24 C 6.876901 9.133816 4.233121 3.505126 8.061392 25 C 6.021278 8.234971 2.855526 4.824524 7.281140 26 C 3.702402 4.172079 4.422301 11.350019 4.319119 27 C 4.082566 4.502902 5.190486 11.583481 4.515750 28 C 5.068585 4.942447 6.532406 12.913173 5.204860 29 C 5.672074 5.102353 7.190798 13.960970 5.690912 30 C 5.400598 4.801293 6.662736 13.776247 5.528812 31 C 4.468188 4.327008 5.338327 12.531548 4.866863 32 H 2.092486 2.143154 6.809878 10.745495 1.076928 33 H 3.226183 2.143895 6.093659 12.474174 3.137061 34 H 3.386235 5.292491 2.029897 8.173753 4.614622 35 H 5.083474 5.901759 3.315725 10.920563 6.032930 36 H 7.280692 8.951971 3.338922 7.695926 8.525982 37 H 7.417276 9.360907 4.060845 5.622470 8.649438 38 H 8.652847 10.755626 5.819697 3.476953 9.817740 39 H 7.105105 9.360081 4.870887 3.484915 8.220645 40 H 5.547943 7.729001 2.501253 5.639042 6.798062 41 H 3.997213 4.827244 4.948761 10.816047 4.534246 42 H 6.587799 5.791743 8.259889 14.972123 6.464745 43 H 6.157798 5.301270 7.411720 14.657555 6.202023 44 H 3.273982 3.914147 3.771804 10.651472 4.104319 45 H 2.579390 4.189951 2.672810 8.938219 3.785602 46 H 5.611713 7.032358 2.938106 9.551425 6.684056 47 H 6.658602 7.847837 3.447488 10.482991 7.723562 48 H 5.917153 6.798897 4.142327 11.246179 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373630 2.892305 2.506853 1.498937 2.477774 17 C 7.071930 4.645331 4.779248 3.903468 4.685973 18 C 6.696430 4.258339 4.247305 3.658530 4.333345 19 C 10.704249 8.841617 8.905057 8.891499 9.204083 20 C 7.523765 5.235917 5.261354 4.916232 5.447543 21 C 8.466681 6.264486 6.496408 6.126550 6.741818 22 C 9.421365 7.344400 7.562093 7.319314 7.844905 23 C 9.536806 7.549552 7.604733 7.516076 7.880249 24 C 8.707894 6.719751 6.581235 6.570253 6.810118 25 C 7.670286 5.523560 5.328725 5.212406 5.507989 26 C 3.259594 2.525762 1.516947 2.515473 3.006572 27 C 3.943416 3.625350 2.523350 3.559702 3.579294 28 C 4.531428 4.763604 3.792511 4.700383 4.584064 29 C 4.582509 5.102002 4.331937 5.070115 5.086042 30 C 3.997522 4.386580 3.831889 4.401464 4.703009 31 C 3.290448 3.087008 2.547868 3.127864 3.706354 32 H 3.117407 4.442469 5.132793 6.640832 7.573797 33 H 1.077581 2.830805 3.658674 4.710733 5.873549 34 H 4.603842 2.599571 1.920297 2.527235 3.068571 35 H 4.668594 2.762350 2.159361 1.090497 2.156212 36 H 7.948902 5.591270 5.831110 4.937208 5.689534 37 H 8.607063 6.406929 6.778224 6.291639 7.028667 38 H 10.224487 8.199131 8.518515 8.249809 8.826498 39 H 9.038652 7.190315 6.928530 7.044340 7.142369 40 H 7.165389 5.052526 4.618478 4.582895 4.722879 41 H 4.418944 3.873270 2.715411 3.788724 3.673367 42 H 5.406028 6.148924 5.411201 6.114230 6.043616 43 H 4.481829 5.046265 4.675635 5.087273 5.452004 44 H 2.665274 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142462 4.161619 2.760316 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807266 4.235993 2.801833 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718652 6.598853 5.687407 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709604 3.022227 2.496051 3.710363 1.397613 22 C 5.960955 4.396481 3.763632 2.447627 2.416317 23 C 6.306992 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449280 2.415918 25 C 4.142015 3.752913 2.477635 3.712922 1.397101 26 C 3.835455 6.193559 5.732098 10.294078 6.750918 27 C 4.835446 7.200592 6.552168 10.588689 7.394053 28 C 6.077622 8.476373 7.895284 11.935720 8.770102 29 C 6.520181 8.906955 8.515510 12.945047 9.535679 30 C 5.821421 8.120839 7.908251 12.713390 9.053192 31 C 4.491695 6.768297 6.556202 11.450780 7.717603 32 H 7.019729 8.422473 7.637396 9.956716 7.914729 33 H 5.498910 7.237821 7.041698 11.446359 8.022500 34 H 2.529525 4.276039 3.264164 7.120492 3.851951 35 H 2.116087 4.252484 4.323019 9.779633 5.689176 36 H 3.481332 1.075997 2.203985 6.591132 2.927951 37 H 4.814706 2.731864 2.718729 4.574227 2.152968 38 H 6.848462 5.060190 4.636395 2.663075 3.397059 39 H 6.161834 5.866957 4.619033 2.666452 3.396345 40 H 3.756430 4.016532 2.671388 4.586375 2.141197 41 H 4.860432 7.124754 6.299123 9.863626 6.960386 42 H 7.577932 9.966659 9.588025 13.970047 10.605073 43 H 6.461998 8.660901 8.591090 13.577656 9.806502 44 H 3.060619 4.679181 4.609136 9.551277 5.750789 45 H 2.612796 3.914387 3.434870 7.857990 4.297228 46 H 2.746476 4.795076 4.156551 8.493016 5.033085 47 H 2.700464 4.527340 4.398594 9.380595 5.563013 48 H 3.426835 5.714411 5.382093 10.168014 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382415 0.000000 26 C 8.006719 9.053887 9.029216 7.937262 6.724688 27 C 8.714698 9.636469 9.416520 8.208715 7.112199 28 C 10.091512 11.018847 10.782765 9.556892 8.479007 29 C 10.813082 11.837583 11.731424 10.566277 9.411065 30 C 10.258624 11.376337 11.430808 10.364249 9.128766 31 C 8.899552 10.035877 10.144042 9.126350 7.864616 32 H 8.766213 9.322824 9.097466 8.272110 7.647432 33 H 8.957878 10.007935 10.220192 9.410069 8.289027 34 H 5.171739 6.047484 5.879177 4.757092 3.587602 35 H 6.790268 8.055138 8.380815 7.520632 6.149030 36 H 2.920025 4.238645 5.259847 5.269688 4.275324 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304938 9.114512 8.760836 7.496310 6.497338 42 H 11.888733 12.904881 12.773580 11.589031 10.452532 43 H 10.959299 12.127318 12.268062 11.252484 9.987169 44 H 6.678123 7.855382 8.218787 7.485594 6.241779 45 H 5.251062 6.310036 6.565197 5.828757 4.665914 46 H 6.391701 7.365632 7.231942 6.067402 4.845297 47 H 6.770589 7.910650 8.043897 7.063546 5.760953 48 H 7.795471 8.883884 8.868135 7.746136 6.474177 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219412 5.217201 5.837715 6.421930 6.417071 33 H 3.299350 4.156634 4.572547 4.310204 3.475507 34 H 3.183460 3.589355 4.971578 5.853323 5.616079 35 H 2.703269 3.936449 4.873792 4.939441 4.025440 36 H 7.237585 8.269569 9.538233 9.933412 9.099131 37 H 8.289505 9.135563 10.493398 11.097888 10.419955 38 H 10.022311 10.652036 12.034724 12.820195 12.310166 39 H 8.176292 8.266914 9.568596 10.673194 10.610427 40 H 5.921104 6.188401 7.535815 8.523243 8.337648 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875978 4.168973 5.145560 5.204558 4.236074 45 H 3.446106 4.434943 5.672227 6.126196 5.453392 46 H 3.356481 3.618677 4.725463 5.487675 5.321956 47 H 3.999975 4.622963 5.535493 5.919128 5.450314 48 H 2.664984 3.048435 3.806705 4.220464 3.951929 31 32 33 34 35 31 C 0.000000 32 H 5.842024 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418748 5.252816 5.157678 0.000000 35 H 2.790454 7.032585 4.431223 3.528522 0.000000 36 H 7.750785 9.266401 8.091058 5.310263 5.194023 37 H 9.043793 9.166882 9.002307 5.702559 6.803440 38 H 10.955897 10.101531 10.795753 7.067896 8.924628 39 H 9.443334 8.329709 9.800517 5.026518 8.055900 40 H 7.130443 7.186662 7.784757 2.795175 5.600137 41 H 3.357011 5.088614 4.841905 3.145997 4.416493 42 H 3.376704 7.120430 5.082402 6.901674 5.937984 43 H 2.127786 7.110593 3.742441 6.533516 4.513870 44 H 2.948578 5.147012 2.581325 3.520629 2.464784 45 H 4.132132 4.646101 3.732570 2.361636 3.245272 46 H 4.347504 7.416420 6.336811 2.607522 3.053049 47 H 4.501465 8.586355 6.693999 3.903179 2.518046 48 H 3.199101 7.636116 5.733030 3.698604 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838699 10.154474 7.450103 5.522666 42 H 10.988249 12.176649 13.891997 11.657941 9.545076 43 H 9.585851 11.034338 13.026402 11.553242 9.242459 44 H 5.546357 6.652824 8.645538 8.045794 5.849790 45 H 4.817977 5.401882 7.141780 6.379175 4.346121 46 H 5.810453 6.836007 8.392489 6.285623 3.953934 47 H 5.427320 6.972957 8.846554 7.466407 5.083483 48 H 6.717021 8.086099 9.876456 7.999764 5.623574 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625734 6.213783 4.689128 0.000000 45 H 4.473070 7.183200 6.118078 1.769820 0.000000 46 H 3.387632 6.440854 6.183996 4.647814 4.310885 47 H 4.739941 6.824271 6.074687 4.784557 4.893271 48 H 3.332808 5.111108 4.706331 4.428245 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395150 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113307695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715281948 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000002 -0.000003 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 -0.000001650 -0.000001676 2 9 0.000000063 -0.000000578 -0.000000640 3 9 0.000002376 0.000001766 0.000001133 4 8 0.000000579 0.000000490 0.000000314 5 7 -0.000001028 0.000000561 0.000000796 6 7 -0.000001016 0.000000787 0.000001317 7 7 -0.000001543 0.000001031 0.000001533 8 7 0.000000003 -0.000000443 -0.000000644 9 7 -0.000001338 0.000000470 0.000000845 10 6 -0.000001245 0.000001168 0.000002015 11 6 -0.000001426 0.000000575 0.000000801 12 6 -0.000000756 -0.000000188 0.000000181 13 6 0.000000489 0.000000172 0.000000030 14 6 0.000000598 -0.000000529 -0.000000767 15 6 0.000001688 -0.000000427 -0.000001001 16 6 0.000000144 -0.000000913 -0.000000987 17 6 -0.000000866 -0.000001509 -0.000001309 18 6 -0.000000463 -0.000000874 -0.000000871 19 6 -0.000001508 0.000000618 0.000000171 20 6 -0.000000519 -0.000000562 -0.000000524 21 6 -0.000001275 -0.000001013 -0.000000282 22 6 -0.000000975 -0.000000874 -0.000000318 23 6 -0.000000904 -0.000000100 0.000000346 24 6 -0.000000418 0.000000211 0.000000836 25 6 0.000000086 -0.000000143 0.000000114 26 6 0.000000898 0.000000318 0.000000133 27 6 0.000001403 0.000000917 0.000000503 28 6 0.000001799 0.000001102 0.000000660 29 6 0.000001727 0.000000778 0.000000318 30 6 0.000001086 0.000000311 -0.000000238 31 6 0.000000601 -0.000000071 -0.000000159 32 1 -0.000001589 0.000001706 0.000002374 33 1 -0.000001019 0.000000127 0.000000589 34 1 0.000000349 0.000000372 0.000000232 35 1 0.000000512 -0.000000933 -0.000001201 36 1 -0.000001146 -0.000001909 -0.000001711 37 1 -0.000001688 -0.000001394 -0.000000964 38 1 -0.000001975 -0.000000853 -0.000000529 39 1 -0.000000077 0.000000839 0.000000798 40 1 0.000000336 0.000000249 0.000000191 41 1 0.000001501 0.000001239 0.000000794 42 1 0.000002040 0.000001006 0.000000479 43 1 0.000001005 -0.000000106 -0.000000363 44 1 -0.000000776 -0.000000466 -0.000000283 45 1 -0.000001055 -0.000000175 0.000000036 46 1 0.000001772 -0.000000011 -0.000000664 47 1 0.000001844 -0.000000860 -0.000001530 48 1 0.000001989 -0.000000234 -0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000834 RMS 0.000000091 Search for a local minimum. Step number 96 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= -1.00D-11 DEPred=-2.71D-12 R= 3.69D+00 Trust test= 3.69D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00152 0.00278 0.00353 0.00517 0.00632 Eigenvalues --- 0.00774 0.00803 0.01065 0.01353 0.01488 Eigenvalues --- 0.01707 0.01829 0.01866 0.01975 0.02065 Eigenvalues --- 0.02108 0.02138 0.02151 0.02162 0.02179 Eigenvalues --- 0.02205 0.02219 0.02231 0.02246 0.02285 Eigenvalues --- 0.02298 0.02346 0.02442 0.02490 0.02575 Eigenvalues --- 0.02987 0.03642 0.03676 0.04546 0.04638 Eigenvalues --- 0.04755 0.04881 0.05130 0.05258 0.05447 Eigenvalues --- 0.05601 0.05688 0.05778 0.06634 0.06935 Eigenvalues --- 0.07995 0.08283 0.08713 0.09200 0.11977 Eigenvalues --- 0.13585 0.13897 0.14208 0.14811 0.15088 Eigenvalues --- 0.15430 0.15796 0.15877 0.15896 0.15933 Eigenvalues --- 0.15989 0.16030 0.16091 0.16460 0.16822 Eigenvalues --- 0.18290 0.19141 0.19617 0.19944 0.21136 Eigenvalues --- 0.22101 0.22172 0.22522 0.22618 0.22796 Eigenvalues --- 0.23106 0.23447 0.23965 0.24684 0.24970 Eigenvalues --- 0.25146 0.25496 0.26095 0.26618 0.27447 Eigenvalues --- 0.28012 0.28467 0.29182 0.31204 0.31435 Eigenvalues --- 0.33238 0.35216 0.35809 0.36343 0.37335 Eigenvalues --- 0.37926 0.38678 0.39415 0.40396 0.41122 Eigenvalues --- 0.42465 0.44057 0.44921 0.45161 0.45864 Eigenvalues --- 0.46038 0.46240 0.46755 0.47453 0.47621 Eigenvalues --- 0.48147 0.48516 0.49031 0.49237 0.49857 Eigenvalues --- 0.50264 0.50981 0.51650 0.51737 0.53420 Eigenvalues --- 0.53843 0.54705 0.55956 0.58785 0.59731 Eigenvalues --- 0.61449 0.62416 0.62491 0.62812 0.64679 Eigenvalues --- 0.64960 0.66528 0.67331 0.68810 0.74818 Eigenvalues --- 0.78145 0.78854 1.38290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.95524088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52329246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91928 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.693988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064251 6.675676 2 9 0 -1.752085 11.004201 3.035856 3 9 0 2.296313 9.258791 -0.100034 4 8 0 1.182299 8.323103 4.443764 5 7 0 1.088874 11.261548 5.002157 6 7 0 2.345386 11.047025 5.440337 7 7 0 2.230178 12.965973 4.247760 8 7 0 -0.469176 7.321269 6.504810 9 7 0 3.560772 4.031868 12.060186 10 6 0 2.985823 12.095762 4.963093 11 6 0 1.043367 12.403345 4.290511 12 6 0 0.041210 10.303142 5.229384 13 6 0 0.060703 9.131443 4.219258 14 6 0 -1.251240 8.299384 4.378402 15 6 0 -1.236365 7.070976 3.468121 16 6 0 -1.416648 7.872525 5.805722 17 6 0 -2.172767 7.350922 8.051040 18 6 0 -0.872587 7.022495 7.785896 19 6 0 2.813048 4.542578 11.337332 20 6 0 0.073905 6.393683 8.712180 21 6 0 -0.174363 6.353315 10.086973 22 6 0 0.717538 5.746431 10.949452 23 6 0 1.888252 5.170114 10.448217 24 6 0 2.150199 5.213594 9.076948 25 6 0 1.249506 5.820108 8.221400 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207092 9.217000 1.972979 28 6 0 1.289286 9.684021 0.674067 29 6 0 0.369476 10.570377 0.144972 30 6 0 -0.666695 11.007047 0.957913 31 6 0 -0.744667 10.537906 2.253330 32 1 0 4.037241 12.242222 5.144316 33 1 0 0.133757 12.770102 3.844103 34 1 0 1.064421 7.914939 5.314797 35 1 0 -2.087818 8.945206 4.109636 36 1 0 -2.732579 7.191849 8.956068 37 1 0 -1.064063 6.817162 10.490090 38 1 0 0.522152 5.721138 12.011690 39 1 0 3.056758 4.769697 8.691773 40 1 0 1.444452 5.849704 7.159630 41 1 0 1.945715 8.532843 2.358649 42 1 0 0.472460 10.911540 -0.874150 43 1 0 -1.409207 11.707138 0.604466 44 1 0 -0.910991 10.826162 5.183067 45 1 0 0.174143 9.901052 6.231359 46 1 0 -0.369857 6.454994 3.699076 47 1 0 -2.138623 6.477998 3.608780 48 1 0 -1.178035 7.372882 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664166 4.216764 4.771021 0.000000 5 N 5.382787 3.464623 5.612602 2.992488 0.000000 6 N 6.163566 4.751066 5.822019 3.125008 1.347904 7 N 7.502779 4.601703 5.714095 4.763686 2.185579 8 N 2.552343 5.219530 7.417944 2.824704 4.495696 9 N 9.330555 12.580874 13.296260 9.059895 10.401650 10 C 7.340831 5.230059 5.844578 4.213710 2.072644 11 C 6.332956 3.368428 5.543914 4.085481 1.346184 12 C 3.972977 2.918725 5.880379 2.416575 1.437975 13 C 3.996033 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749579 3.990373 5.477051 2.893033 5.031987 16 C 1.734580 4.194291 7.112367 2.968581 4.290552 17 C 1.713660 6.218962 9.489608 5.021358 5.935232 18 C 2.539399 6.260222 8.788108 4.133277 5.437472 19 C 8.174918 11.467673 12.382368 8.029508 9.394242 20 C 3.976433 7.537358 9.529064 4.813582 6.204075 21 C 4.692614 8.592915 10.877552 6.129143 7.179266 22 C 6.063022 9.816730 11.701297 7.012790 8.119404 23 C 6.751544 10.110970 11.320309 6.818589 8.210002 24 C 6.280715 9.233295 10.030054 5.663238 7.369401 25 C 4.968436 7.923019 9.064580 4.532111 6.324444 26 C 5.196107 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610978 29 C 7.723532 3.611985 2.343712 4.918388 4.958578 30 C 6.809029 2.344339 3.599315 4.772158 4.416187 31 C 5.508462 1.358186 4.052408 3.662861 3.382540 32 H 8.245921 6.284472 6.279721 4.899077 3.110434 33 H 6.276693 2.707040 5.706327 4.608126 2.128161 34 H 4.198879 4.761283 5.713483 0.969119 3.361270 35 H 2.833448 2.346312 6.086071 3.345492 4.031551 36 H 2.447652 7.109452 10.562906 6.080040 6.841006 37 H 4.415204 8.577311 11.375606 6.623598 7.382757 38 H 6.760813 10.660605 12.741919 8.029914 8.952702 39 H 7.103610 9.694504 9.900814 5.846868 7.722044 40 H 4.904707 7.334316 8.065374 3.682710 5.836881 41 H 6.510432 4.498882 2.587479 2.230359 3.894630 42 H 8.747237 4.499481 2.580169 5.956852 5.918907 43 H 7.236547 2.554084 4.496844 5.736533 5.077268 44 H 3.719154 2.312931 6.376097 3.345704 2.054689 45 H 3.612806 3.890827 6.708402 2.588783 2.049054 46 H 4.228097 4.800594 5.422451 2.540390 5.189304 47 H 3.536861 4.578664 6.415354 3.889748 5.936378 48 H 4.640891 3.726994 4.690210 3.248675 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651577 0.000000 9 N 9.721727 11.942475 7.610705 0.000000 10 C 1.318245 1.356455 6.091772 10.757586 0.000000 11 C 2.203851 1.314115 5.746164 11.695588 2.078488 12 C 2.430450 3.584108 3.283105 9.918470 3.457620 13 C 3.221842 4.405798 2.963318 9.986806 4.230462 14 C 4.648973 5.823606 2.467781 10.018829 5.719008 15 C 5.703292 6.883004 3.142087 10.299139 6.731292 16 C 4.935976 6.455215 1.300119 8.868126 6.158531 17 C 6.394580 8.085769 2.300854 7.743567 7.658979 18 C 5.661611 7.580929 1.375931 6.846026 6.970909 19 C 8.792104 11.025215 6.468955 1.158634 9.884906 20 C 6.125208 8.232591 2.455165 5.380107 7.419476 21 C 7.069036 9.143603 3.722329 4.820157 8.319652 22 C 7.816427 9.966070 4.862432 3.501062 9.016408 23 C 7.734721 9.966845 5.073006 2.586768 8.902574 24 C 6.876915 9.133829 4.233120 3.505125 8.061408 25 C 6.021289 8.234981 2.855526 4.824523 7.281153 26 C 3.702395 4.172077 4.422302 11.350021 4.319113 27 C 4.082558 4.502902 5.190488 11.583485 4.515743 28 C 5.068575 4.942445 6.532408 12.913178 5.204851 29 C 5.672064 5.102348 7.190799 13.960974 5.690902 30 C 5.400589 4.801287 6.662736 13.776250 5.528803 31 C 4.468181 4.327004 5.338327 12.531550 4.866856 32 H 2.092486 2.143154 6.809884 10.745519 1.076928 33 H 3.226183 2.143895 6.093658 12.474180 3.137061 34 H 3.386236 5.292495 2.029901 8.173755 4.614624 35 H 5.083474 5.901757 3.315726 10.920563 6.032928 36 H 7.280692 8.951962 3.338923 7.695926 8.525979 37 H 7.417283 9.360907 4.060845 5.622469 8.649444 38 H 8.652857 10.755631 5.819697 3.476952 9.817750 39 H 7.105121 9.360098 4.870886 3.484914 8.220664 40 H 5.547954 7.729012 2.501252 5.639041 6.798076 41 H 3.997205 4.827245 4.948763 10.816052 4.534241 42 H 6.587788 5.791738 8.259890 14.972127 6.464734 43 H 6.157790 5.301262 7.411719 14.657557 6.202012 44 H 3.273982 3.914145 3.771801 10.651472 4.104318 45 H 2.579393 4.189951 2.672810 8.938221 3.785604 46 H 5.611709 7.032359 2.938102 9.551415 6.684054 47 H 6.658600 7.847836 3.447485 10.482983 7.723560 48 H 5.917147 6.798896 4.142324 11.246172 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531728 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477773 17 C 7.071921 4.645325 4.779247 3.903468 4.685975 18 C 6.696427 4.258336 4.247305 3.658529 4.333344 19 C 10.704257 8.841619 8.905059 8.891498 9.204077 20 C 7.523766 5.235916 5.261355 4.916232 5.447540 21 C 8.466681 6.264485 6.496409 6.126551 6.741816 22 C 9.421367 7.344400 7.562093 7.319314 7.844901 23 C 9.536813 7.549553 7.604735 7.516075 7.880244 24 C 8.707903 6.719753 6.581238 6.570252 6.810112 25 C 7.670292 5.523562 5.328727 5.212405 5.507984 26 C 3.259595 2.525762 1.516947 2.515472 3.006574 27 C 3.943419 3.625349 2.523350 3.559702 3.579295 28 C 4.531431 4.763603 3.792511 4.700382 4.584066 29 C 4.582510 5.102002 4.331937 5.070115 5.086045 30 C 3.997521 4.386579 3.831889 4.401464 4.703013 31 C 3.290446 3.087007 2.547868 3.127863 3.706358 32 H 3.117407 4.442469 5.132790 6.640830 7.573793 33 H 1.077581 2.830805 3.658677 4.710733 5.873553 34 H 4.603845 2.599571 1.920297 2.527236 3.068567 35 H 4.668593 2.762352 2.159362 1.090497 2.156212 36 H 7.948891 5.591263 5.831108 4.937208 5.689536 37 H 8.607059 6.406927 6.778225 6.291640 7.028666 38 H 10.224488 8.199130 8.518516 8.249809 8.826495 39 H 9.038663 7.190319 6.928533 7.044338 7.142362 40 H 7.165397 5.052529 4.618480 4.582893 4.722872 41 H 4.418949 3.873269 2.715411 3.788724 3.673366 42 H 5.406028 6.148923 5.411200 6.114230 6.043619 43 H 4.481825 5.046264 4.675635 5.087272 5.452009 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142465 4.161618 2.760317 2.154088 1.087939 47 H 6.760144 4.691456 3.500070 2.167306 1.088796 48 H 5.807268 4.235993 2.801832 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193557 5.732097 10.294080 6.750919 27 C 4.835447 7.200592 6.552169 10.588693 7.394056 28 C 6.077621 8.476373 7.895285 11.935724 8.770105 29 C 6.520179 8.906953 8.515510 12.945051 9.535680 30 C 5.821419 8.120835 7.908249 12.713392 9.053192 31 C 4.491693 6.768292 6.556200 11.450781 7.717603 32 H 7.019730 8.422474 7.637402 9.956738 7.914739 33 H 5.498905 7.237809 7.041693 11.446363 8.022498 34 H 2.529528 4.276041 3.264167 7.120495 3.851955 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397059 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756429 4.016533 2.671388 4.586375 2.141197 41 H 4.860433 7.124756 6.299126 9.863631 6.960390 42 H 7.577931 9.966656 9.588025 13.970051 10.605074 43 H 6.461996 8.660896 8.591088 13.577658 9.806501 44 H 3.060615 4.679171 4.609130 9.551277 5.750786 45 H 2.612796 3.914382 3.434868 7.857991 4.297227 46 H 2.746475 4.795077 4.156549 8.493007 5.033080 47 H 2.700465 4.527344 4.398594 9.380588 5.563011 48 H 3.426835 5.714412 5.382092 10.168007 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006720 9.053888 9.029218 7.937265 6.724690 27 C 8.714700 9.636472 9.416524 8.208720 7.112203 28 C 10.091515 11.018850 10.782769 9.556898 8.479012 29 C 10.813083 11.837584 11.731427 10.566281 9.411068 30 C 10.258623 11.376337 11.430810 10.364252 9.128768 31 C 8.899551 10.035877 10.144043 9.126352 7.864617 32 H 8.766224 9.322839 9.097485 8.272130 7.647448 33 H 8.957874 10.007933 10.220195 9.410075 8.289031 34 H 5.171742 6.047487 5.879180 4.757096 3.587606 35 H 6.790270 8.055139 8.380815 7.520632 6.149030 36 H 2.920026 4.238646 5.259848 5.269689 4.275325 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304942 9.114516 8.760842 7.496317 6.497344 42 H 11.888734 12.904882 12.773583 11.589036 10.452536 43 H 10.959298 12.127317 12.268063 11.252486 9.987170 44 H 6.678119 7.855379 8.218786 7.485594 6.241778 45 H 5.251061 6.310036 6.565198 5.828759 4.665916 46 H 6.391697 7.365626 7.231934 6.067393 4.845289 47 H 6.770587 7.910647 8.043891 7.063539 5.760947 48 H 7.795468 8.883880 8.868129 7.746129 6.474171 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219404 5.217191 5.837702 6.421916 6.417059 33 H 3.299356 4.156643 4.572556 4.310212 3.475511 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237582 8.269569 9.538231 9.933409 9.099126 37 H 8.289505 9.135565 10.493400 11.097888 10.419954 38 H 10.022312 10.652038 12.034726 12.820196 12.310166 39 H 8.176296 8.266920 9.568602 10.673199 10.610431 40 H 5.921108 6.188406 7.535820 8.523248 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168974 5.145560 5.204558 4.236074 45 H 3.446106 4.434942 5.672226 6.126195 5.453391 46 H 3.356485 3.618681 4.725468 5.487681 5.321962 47 H 3.999976 4.622963 5.535493 5.919129 5.450317 48 H 2.664986 3.048433 3.806706 4.220468 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842015 0.000000 33 H 2.878348 4.148060 0.000000 34 H 4.418748 5.252818 5.157682 0.000000 35 H 2.790452 7.032583 4.431222 3.528523 0.000000 36 H 7.750780 9.266401 8.091042 5.310266 5.194023 37 H 9.043791 9.166890 9.002299 5.702562 6.803443 38 H 10.955897 10.101545 10.795749 7.067899 8.924629 39 H 9.443337 8.329732 9.800526 5.026522 8.055899 40 H 7.130445 7.186677 7.784763 2.795179 5.600136 41 H 3.357011 5.088606 4.841914 3.145996 4.416490 42 H 3.376704 7.120415 5.082409 6.901674 5.937981 43 H 2.127786 7.110581 3.742443 6.533516 4.513868 44 H 2.948578 5.147012 2.581322 3.520629 2.464786 45 H 4.132132 4.646103 3.732569 2.361636 3.245276 46 H 4.347509 7.416417 6.336816 2.607517 3.053049 47 H 4.501467 8.586352 6.694001 3.903177 2.518045 48 H 3.199106 7.636109 5.733037 3.698599 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198209 8.838702 10.154477 7.450110 5.522672 42 H 10.988246 12.176649 13.891998 11.657946 9.545081 43 H 9.585844 11.034335 13.026400 11.553245 9.242461 44 H 5.546346 6.652819 8.645534 8.045796 5.849790 45 H 4.817971 5.401881 7.141779 6.379178 4.346123 46 H 5.810454 6.836005 8.392483 6.285613 3.953925 47 H 5.427325 6.972958 8.846551 7.466398 5.083475 48 H 6.717023 8.086098 9.876453 7.999755 5.623567 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213783 4.689128 0.000000 45 H 4.473069 7.183198 6.118078 1.769820 0.000000 46 H 3.387635 6.440861 6.184002 4.647813 4.310883 47 H 4.739940 6.824273 6.074690 4.784558 4.893272 48 H 3.332804 5.111112 4.706338 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115781967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717756131 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000007 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000386 -0.000001658 -0.000001730 2 9 0.000000061 -0.000000588 -0.000000655 3 9 0.000002411 0.000001726 0.000001084 4 8 0.000000606 0.000000507 0.000000413 5 7 -0.000001137 0.000000385 0.000000730 6 7 -0.000001071 0.000000903 0.000001439 7 7 -0.000001424 0.000000899 0.000001587 8 7 0.000000060 -0.000000537 -0.000000571 9 7 -0.000001262 0.000000491 0.000000906 10 6 -0.000001384 0.000001389 0.000001814 11 6 -0.000001101 0.000000598 0.000000934 12 6 -0.000000639 -0.000000125 0.000000115 13 6 0.000000345 0.000000019 -0.000000022 14 6 0.000000604 -0.000000575 -0.000000791 15 6 0.000001666 -0.000000431 -0.000000994 16 6 0.000000023 -0.000000797 -0.000000964 17 6 -0.000000794 -0.000001475 -0.000001403 18 6 -0.000000368 -0.000000927 -0.000000823 19 6 -0.000001107 0.000000265 0.000000564 20 6 -0.000000635 -0.000000650 -0.000000468 21 6 -0.000001299 -0.000000937 -0.000000528 22 6 -0.000001368 -0.000000701 -0.000000235 23 6 -0.000000964 -0.000000041 0.000000238 24 6 -0.000000323 0.000000283 0.000000466 25 6 -0.000000064 -0.000000005 0.000000085 26 6 0.000000813 0.000000361 0.000000038 27 6 0.000001439 0.000000912 0.000000482 28 6 0.000001836 0.000001123 0.000000664 29 6 0.000001671 0.000000813 0.000000346 30 6 0.000001095 0.000000226 -0.000000103 31 6 0.000000681 0.000000040 -0.000000267 32 1 -0.000001564 0.000001702 0.000002385 33 1 -0.000001113 0.000000135 0.000000556 34 1 0.000000336 0.000000376 0.000000261 35 1 0.000000498 -0.000000897 -0.000001143 36 1 -0.000001143 -0.000001919 -0.000001671 37 1 -0.000001712 -0.000001375 -0.000000943 38 1 -0.000001964 -0.000000893 -0.000000344 39 1 0.000000064 0.000000763 0.000000789 40 1 0.000000356 0.000000248 0.000000145 41 1 0.000001519 0.000001199 0.000000790 42 1 0.000002041 0.000001017 0.000000429 43 1 0.000000979 -0.000000084 -0.000000376 44 1 -0.000000899 -0.000000494 -0.000000271 45 1 -0.000001026 -0.000000203 0.000000146 46 1 0.000001784 -0.000000023 -0.000000671 47 1 0.000001850 -0.000000829 -0.000001512 48 1 0.000002010 -0.000000216 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000025 Search for a local minimum. Step number 97 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 48 50 55 56 57 58 59 60 61 62 64 65 67 69 70 71 72 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 93 94 96 97 DE= -2.73D-12 DEPred=-3.69D-12 R= 7.39D-01 Trust test= 7.39D-01 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00078 0.00259 0.00468 0.00612 0.00652 Eigenvalues --- 0.00779 0.00811 0.01156 0.01363 0.01524 Eigenvalues --- 0.01770 0.01843 0.01886 0.01972 0.02083 Eigenvalues --- 0.02126 0.02133 0.02150 0.02164 0.02193 Eigenvalues --- 0.02221 0.02226 0.02240 0.02270 0.02296 Eigenvalues --- 0.02332 0.02345 0.02455 0.02517 0.02585 Eigenvalues --- 0.02784 0.03634 0.03817 0.04262 0.04586 Eigenvalues --- 0.04830 0.04933 0.05071 0.05411 0.05568 Eigenvalues --- 0.05617 0.05687 0.05835 0.06784 0.07259 Eigenvalues --- 0.07967 0.08546 0.09047 0.09353 0.12248 Eigenvalues --- 0.12772 0.13748 0.14471 0.14860 0.15082 Eigenvalues --- 0.15461 0.15828 0.15862 0.15901 0.15957 Eigenvalues --- 0.15998 0.16026 0.16153 0.16564 0.17479 Eigenvalues --- 0.18154 0.18982 0.19900 0.20394 0.21264 Eigenvalues --- 0.22064 0.22236 0.22604 0.22663 0.22963 Eigenvalues --- 0.23326 0.23661 0.23920 0.24708 0.25011 Eigenvalues --- 0.25099 0.25539 0.26228 0.26643 0.27417 Eigenvalues --- 0.28114 0.29150 0.29590 0.31274 0.32316 Eigenvalues --- 0.33032 0.34272 0.35458 0.36490 0.37377 Eigenvalues --- 0.37427 0.39225 0.39563 0.40109 0.41535 Eigenvalues --- 0.41808 0.44134 0.45007 0.45356 0.45802 Eigenvalues --- 0.46209 0.46605 0.46751 0.47224 0.47534 Eigenvalues --- 0.48182 0.48408 0.49001 0.49246 0.49825 Eigenvalues --- 0.50611 0.51021 0.52022 0.52679 0.52934 Eigenvalues --- 0.53611 0.56190 0.56610 0.59096 0.59560 Eigenvalues --- 0.61448 0.62358 0.62501 0.62859 0.64771 Eigenvalues --- 0.65003 0.65969 0.66796 0.69059 0.71421 Eigenvalues --- 0.75056 0.78195 1.38395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.95416964D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.77931648D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 -0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 -0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00000 0.00000 3.14250 D1 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D2 3.13545 0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 0.00000 0.00000 0.00000 0.00000 -3.10944 D5 1.14841 -0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95341 0.00000 0.00000 -0.00000 -0.00000 -0.95341 D7 -3.03070 -0.00000 0.00000 -0.00000 -0.00000 -3.03071 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07641 D10 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D11 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 0.00000 0.00000 0.00000 0.00000 -3.07211 D13 0.07871 0.00000 0.00000 0.00000 0.00000 0.07871 D14 -1.41112 -0.00000 0.00000 -0.00000 -0.00000 -1.41112 D15 2.73448 -0.00000 0.00000 -0.00000 -0.00000 2.73448 D16 0.68390 -0.00000 0.00000 -0.00000 -0.00000 0.68389 D17 1.64417 -0.00000 0.00000 -0.00000 -0.00000 1.64417 D18 -0.49341 -0.00000 0.00000 -0.00000 -0.00000 -0.49341 D19 -2.54399 -0.00000 0.00000 -0.00000 -0.00000 -2.54399 D20 -0.00235 -0.00000 0.00000 0.00000 0.00000 -0.00234 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D23 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D27 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D28 0.01033 -0.00000 0.00000 -0.00000 -0.00000 0.01033 D29 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.20656 0.00000 0.00000 -0.00000 -0.00000 1.20655 D31 -2.96044 0.00000 0.00000 -0.00000 -0.00000 -2.96044 D32 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D33 -2.96093 -0.00000 0.00000 -0.00000 -0.00000 -2.96093 D34 -0.84474 -0.00000 0.00000 -0.00000 -0.00000 -0.84474 D35 1.26426 -0.00000 0.00000 -0.00000 -0.00000 1.26426 D36 -0.87818 -0.00000 0.00000 -0.00000 -0.00000 -0.87818 D37 1.23801 -0.00000 0.00000 -0.00000 -0.00000 1.23801 D38 -2.93618 -0.00000 0.00000 -0.00000 -0.00000 -2.93618 D39 -0.96035 -0.00000 0.00000 -0.00000 -0.00000 -0.96035 D40 1.16495 -0.00000 0.00000 -0.00000 -0.00000 1.16495 D41 -3.05618 -0.00000 0.00000 -0.00000 -0.00000 -3.05618 D42 -3.07239 -0.00000 0.00000 -0.00000 -0.00000 -3.07239 D43 -0.94709 -0.00000 0.00000 -0.00000 -0.00000 -0.94709 D44 1.11497 -0.00000 0.00000 -0.00000 -0.00000 1.11497 D45 1.08631 -0.00000 0.00000 -0.00000 -0.00000 1.08631 D46 -3.07157 -0.00000 0.00000 -0.00000 -0.00000 -3.07157 D47 -1.00951 0.00000 0.00000 -0.00000 -0.00000 -1.00951 D48 0.06410 0.00000 0.00000 0.00000 0.00000 0.06410 D49 -3.07967 0.00000 0.00000 0.00000 0.00000 -3.07967 D50 2.15691 0.00000 0.00000 -0.00000 -0.00000 2.15691 D51 -0.98686 0.00000 0.00000 0.00000 0.00000 -0.98686 D52 -2.02273 -0.00000 0.00000 -0.00000 -0.00000 -2.02273 D53 1.11669 -0.00000 0.00000 -0.00000 -0.00000 1.11669 D54 1.01117 -0.00000 0.00000 -0.00001 -0.00001 1.01117 D55 3.10837 -0.00000 0.00000 -0.00001 -0.00001 3.10837 D56 -1.07534 -0.00000 0.00000 -0.00001 -0.00001 -1.07535 D57 -1.11554 0.00000 0.00000 -0.00001 -0.00001 -1.11555 D58 0.98165 0.00000 0.00000 -0.00001 -0.00001 0.98165 D59 3.08113 0.00000 0.00000 -0.00001 -0.00001 3.08112 D60 3.08636 -0.00000 0.00000 -0.00001 -0.00001 3.08635 D61 -1.09963 -0.00000 0.00000 -0.00001 -0.00001 -1.09964 D62 0.99984 -0.00000 0.00000 -0.00001 -0.00001 0.99984 D63 2.30277 0.00000 0.00000 0.00001 0.00001 2.30277 D64 -0.84486 0.00000 0.00000 0.00000 0.00000 -0.84485 D65 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0.00000 0.00000 0.00000 0.00780 D84 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D87 -3.11500 0.00000 0.00000 0.00000 0.00000 -3.11500 D88 0.01678 0.00000 0.00000 0.00000 0.00000 0.01678 D89 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D90 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D91 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D92 -3.12998 0.00000 0.00000 0.00000 0.00000 -3.12998 D93 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D94 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D95 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D96 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D97 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 -0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.368619D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905002 8.064243 6.675674 2 9 0 -1.752085 11.004201 3.035855 3 9 0 2.296314 9.258790 -0.100033 4 8 0 1.182298 8.323104 4.443766 5 7 0 1.088873 11.261548 5.002157 6 7 0 2.345385 11.047025 5.440340 7 7 0 2.230180 12.965971 4.247759 8 7 0 -0.469175 7.321272 6.504812 9 7 0 3.560773 4.031869 12.060185 10 6 0 2.985824 12.095760 4.963096 11 6 0 1.043369 12.403344 4.290509 12 6 0 0.041209 10.303144 5.229384 13 6 0 0.060702 9.131444 4.219258 14 6 0 -1.251241 8.299385 4.378403 15 6 0 -1.236367 7.070978 3.468121 16 6 0 -1.416648 7.872524 5.805723 17 6 0 -2.172768 7.350916 8.051039 18 6 0 -0.872587 7.022495 7.785897 19 6 0 2.813049 4.542578 11.337331 20 6 0 0.073906 6.393684 8.712180 21 6 0 -0.174361 6.353317 10.086973 22 6 0 0.717540 5.746433 10.949453 23 6 0 1.888253 5.170115 10.448216 24 6 0 2.150199 5.213594 9.076947 25 6 0 1.249506 5.820108 8.221400 26 6 0 0.169080 9.642184 2.794994 27 6 0 1.207092 9.217000 1.972980 28 6 0 1.289287 9.684021 0.674068 29 6 0 0.369477 10.570376 0.144972 30 6 0 -0.666695 11.007047 0.957912 31 6 0 -0.744666 10.537906 2.253329 32 1 0 4.037242 12.242220 5.144319 33 1 0 0.133760 12.770100 3.844099 34 1 0 1.064421 7.914941 5.314798 35 1 0 -2.087819 8.945208 4.109637 36 1 0 -2.732581 7.191839 8.956066 37 1 0 -1.064061 6.817166 10.490091 38 1 0 0.522155 5.721141 12.011690 39 1 0 3.056757 4.769695 8.691771 40 1 0 1.444450 5.849704 7.159629 41 1 0 1.945715 8.532843 2.358651 42 1 0 0.472461 10.911539 -0.874150 43 1 0 -1.409207 11.707138 0.604465 44 1 0 -0.910992 10.826164 5.183065 45 1 0 0.174140 9.901054 6.231360 46 1 0 -0.369855 6.454999 3.699070 47 1 0 -2.138623 6.477997 3.608784 48 1 0 -1.178044 7.372885 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818802 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664167 4.216764 4.771022 0.000000 5 N 5.382793 3.464624 5.612602 2.992488 0.000000 6 N 6.163571 4.751068 5.822022 3.125008 1.347904 7 N 7.502786 4.601705 5.714093 4.763684 2.185579 8 N 2.552343 5.219530 7.417944 2.824703 4.495694 9 N 9.330554 12.580875 13.296258 9.059894 10.401649 10 C 7.340837 5.230061 5.844579 4.213709 2.072645 11 C 6.332964 3.368430 5.543911 4.085480 1.346184 12 C 3.972983 2.918725 5.880379 2.416575 1.437975 13 C 3.996035 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749576 3.990371 5.477051 2.893034 5.031987 16 C 1.734580 4.194292 7.112368 2.968581 4.290552 17 C 1.713660 6.218966 9.489608 5.021359 5.935236 18 C 2.539399 6.260224 8.788108 4.133277 5.437472 19 C 8.174917 11.467673 12.382365 8.029506 9.394241 20 C 3.976433 7.537359 9.529063 4.813581 6.204074 21 C 4.692614 8.592916 10.877551 6.129142 7.179265 22 C 6.063022 9.816731 11.701296 7.012788 8.119403 23 C 6.751544 10.110970 11.320307 6.818588 8.210001 24 C 6.280714 9.233296 10.030051 5.663237 7.369401 25 C 4.968435 7.923020 9.064579 4.532111 6.324444 26 C 5.196110 2.367273 3.612935 2.342014 2.887894 27 C 6.352441 3.616700 2.342122 2.627631 3.656511 28 C 7.499001 4.070732 1.339461 4.009259 4.610978 29 C 7.723535 3.611985 2.343712 4.918388 4.958579 30 C 6.809032 2.344339 3.599315 4.772158 4.416187 31 C 5.508465 1.358186 4.052408 3.662861 3.382541 32 H 8.245926 6.284474 6.279723 4.899076 3.110435 33 H 6.276702 2.707041 5.706323 4.608124 2.128161 34 H 4.198880 4.761283 5.713484 0.969119 3.361268 35 H 2.833449 2.346312 6.086073 3.345492 4.031550 36 H 2.447653 7.109457 10.562907 6.080041 6.841011 37 H 4.415205 8.577312 11.375604 6.623596 7.382755 38 H 6.760814 10.660606 12.741917 8.029912 8.952700 39 H 7.103609 9.694504 9.900812 5.846868 7.722044 40 H 4.904706 7.334317 8.065373 3.682710 5.836881 41 H 6.510433 4.498882 2.587479 2.230359 3.894629 42 H 8.747239 4.499481 2.580169 5.956852 5.918907 43 H 7.236551 2.554084 4.496844 5.736533 5.077269 44 H 3.719162 2.312930 6.376096 3.345704 2.054689 45 H 3.612811 3.890826 6.708402 2.588784 2.049054 46 H 4.228098 4.800589 5.422443 2.540388 5.189301 47 H 3.536854 4.578666 6.415356 3.889747 5.936378 48 H 4.640886 3.726989 4.690215 3.248681 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789164 6.651574 0.000000 9 N 9.721725 11.942473 7.610704 0.000000 10 C 1.318245 1.356455 6.091769 10.757583 0.000000 11 C 2.203851 1.314115 5.746163 11.695588 2.078487 12 C 2.430450 3.584108 3.283104 9.918470 3.457620 13 C 3.221843 4.405797 2.963317 9.986806 4.230462 14 C 4.648973 5.823605 2.467781 10.018829 5.719007 15 C 5.703293 6.883003 3.142089 10.299141 6.731291 16 C 4.935976 6.455215 1.300119 8.868126 6.158531 17 C 6.394582 8.085774 2.300854 7.743566 7.658983 18 C 5.661609 7.580929 1.375931 6.846025 6.970908 19 C 8.792101 11.025212 6.468955 1.158634 9.884902 20 C 6.125206 8.232590 2.455165 5.380106 7.419473 21 C 7.069032 9.143601 3.722329 4.820157 8.319648 22 C 7.816423 9.966067 4.862432 3.501061 9.016404 23 C 7.734718 9.966843 5.073005 2.586768 8.902571 24 C 6.876913 9.133827 4.233120 3.505125 8.061406 25 C 6.021288 8.234980 2.855526 4.824523 7.281151 26 C 3.702397 4.172076 4.422301 11.350021 4.319114 27 C 4.082560 4.502900 5.190487 11.583484 4.515743 28 C 5.068578 4.942443 6.532408 12.913177 5.204852 29 C 5.672066 5.102347 7.190798 13.960972 5.690904 30 C 5.400591 4.801287 6.662736 13.776249 5.528804 31 C 4.468183 4.327004 5.338327 12.531550 4.866857 32 H 2.092486 2.143154 6.809880 10.745515 1.076928 33 H 3.226183 2.143895 6.093657 12.474180 3.137061 34 H 3.386234 5.292492 2.029900 8.173754 4.614622 35 H 5.083473 5.901756 3.315725 10.920562 6.032928 36 H 7.280695 8.951969 3.338923 7.695925 8.525984 37 H 7.417278 9.360905 4.060845 5.622469 8.649439 38 H 8.652852 10.755628 5.819696 3.476952 9.817745 39 H 7.105120 9.360097 4.870886 3.484914 8.220662 40 H 5.547954 7.729011 2.501252 5.639041 6.798075 41 H 3.997207 4.827242 4.948763 10.816050 4.534241 42 H 6.587791 5.791737 8.259889 14.972126 6.464736 43 H 6.157792 5.301263 7.411719 14.657557 6.202014 44 H 3.273982 3.914145 3.771802 10.651474 4.104318 45 H 2.579393 4.189951 2.672809 8.938222 3.785604 46 H 5.611707 7.032354 2.938108 9.551420 6.684051 47 H 6.658599 7.847836 3.447484 10.482978 7.723560 48 H 5.917151 6.798897 4.142328 11.246176 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498937 2.477773 17 C 7.071927 4.645329 4.779248 3.903468 4.685974 18 C 6.696428 4.258337 4.247305 3.658530 4.333344 19 C 10.704256 8.841619 8.905058 8.891497 9.204077 20 C 7.523766 5.235916 5.261355 4.916232 5.447541 21 C 8.466681 6.264485 6.496408 6.126551 6.741817 22 C 9.421366 7.344400 7.562093 7.319314 7.844903 23 C 9.536812 7.549554 7.604734 7.516075 7.880245 24 C 8.707902 6.719754 6.581237 6.570252 6.810113 25 C 7.670292 5.523563 5.328727 5.212405 5.507985 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943417 3.625349 2.523350 3.559702 3.579295 28 C 4.531429 4.763603 3.792511 4.700383 4.584065 29 C 4.582508 5.102002 4.331937 5.070115 5.086044 30 C 3.997520 4.386579 3.831889 4.401464 4.703011 31 C 3.290446 3.087007 2.547868 3.127864 3.706356 32 H 3.117407 4.442469 5.132790 6.640830 7.573793 33 H 1.077581 2.830805 3.658675 4.710733 5.873551 34 H 4.603843 2.599571 1.920297 2.527236 3.068569 35 H 4.668592 2.762351 2.159361 1.090497 2.156212 36 H 7.948899 5.591269 5.831110 4.937208 5.689535 37 H 8.607058 6.406926 6.778223 6.291640 7.028668 38 H 10.224487 8.199130 8.518515 8.249809 8.826496 39 H 9.038663 7.190320 6.928533 7.044338 7.142362 40 H 7.165397 5.052530 4.618480 4.582893 4.722873 41 H 4.418946 3.873270 2.715411 3.788724 3.673367 42 H 5.406027 6.148923 5.411201 6.114230 6.043618 43 H 4.481825 5.046264 4.675635 5.087273 5.452007 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142460 4.161617 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235995 2.801835 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712920 1.397101 26 C 3.835455 6.193559 5.732098 10.294079 6.750919 27 C 4.835447 7.200593 6.552169 10.588692 7.394055 28 C 6.077622 8.476374 7.895285 11.935722 8.770104 29 C 6.520180 8.906954 8.515510 12.945049 9.535680 30 C 5.821420 8.120837 7.908250 12.713391 9.053192 31 C 4.491694 6.768295 6.556202 11.450781 7.717603 32 H 7.019730 8.422476 7.637400 9.956732 7.914736 33 H 5.498907 7.237816 7.041695 11.446363 8.022499 34 H 2.529528 4.276042 3.264167 7.120494 3.851954 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203985 6.591132 2.927952 37 H 4.814707 2.731866 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161832 5.866956 4.619032 2.666451 3.396344 40 H 3.756428 4.016531 2.671388 4.586374 2.141196 41 H 4.860434 7.124756 6.299125 9.863629 6.960389 42 H 7.577931 9.966658 9.588025 13.970049 10.605074 43 H 6.461997 8.660899 8.591089 13.577657 9.806501 44 H 3.060618 4.679178 4.609133 9.551279 5.750788 45 H 2.612796 3.914385 3.434869 7.857992 4.297227 46 H 2.746478 4.795081 4.156554 8.493012 5.033086 47 H 2.700462 4.527338 4.398590 9.380583 5.563007 48 H 3.426835 5.714411 5.382093 10.168011 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053887 9.029217 7.937265 6.724690 27 C 8.714699 9.636470 9.416522 8.208719 7.112202 28 C 10.091514 11.018849 10.782768 9.556896 8.479011 29 C 10.813082 11.837583 11.731425 10.566280 9.411067 30 C 10.258623 11.376337 11.430809 10.364252 9.128768 31 C 8.899551 10.035876 10.144043 9.126352 7.864617 32 H 8.766219 9.322834 9.097480 8.272126 7.647445 33 H 8.957875 10.007934 10.220195 9.410075 8.289031 34 H 5.171741 6.047485 5.879179 4.757095 3.587605 35 H 6.790269 8.055139 8.380814 7.520631 6.149030 36 H 2.920027 4.238647 5.259847 5.269688 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114514 8.760839 7.496315 6.497343 42 H 11.888734 12.904881 12.773582 11.589034 10.452535 43 H 10.959298 12.127317 12.268062 11.252486 9.987170 44 H 6.678121 7.855381 8.218788 7.485596 6.241781 45 H 5.251061 6.310036 6.565199 5.828761 4.665917 46 H 6.391703 7.365632 7.231939 6.067398 4.845294 47 H 6.770584 7.910643 8.043887 7.063534 5.760942 48 H 7.795471 8.883883 8.868133 7.746133 6.474175 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219405 5.217192 5.837704 6.421918 6.417061 33 H 3.299353 4.156639 4.572552 4.310208 3.475508 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936447 4.873790 4.939438 4.025438 36 H 7.237585 8.269570 9.538233 9.933411 9.099130 37 H 8.289504 9.135563 10.493398 11.097887 10.419953 38 H 10.022311 10.652036 12.034725 12.820195 12.310165 39 H 8.176295 8.266918 9.568601 10.673198 10.610430 40 H 5.921107 6.188405 7.535819 8.523247 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356479 3.618674 4.725460 5.487674 5.321955 47 H 3.999978 4.622964 5.535495 5.919132 5.450320 48 H 2.664987 3.048438 3.806709 4.220468 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842016 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252815 5.157679 0.000000 35 H 2.790453 7.032583 4.431222 3.528523 0.000000 36 H 7.750784 9.266405 8.091051 5.310266 5.194024 37 H 9.043791 9.166885 9.002300 5.702560 6.803442 38 H 10.955896 10.101539 10.795750 7.067897 8.924629 39 H 9.443337 8.329729 9.800526 5.026522 8.055899 40 H 7.130445 7.186676 7.784763 2.795180 5.600136 41 H 3.357011 5.088606 4.841910 3.145996 4.416491 42 H 3.376704 7.120418 5.082405 6.901674 5.937982 43 H 2.127786 7.110583 3.742441 6.533516 4.513868 44 H 2.948577 5.147012 2.581322 3.520629 2.464785 45 H 4.132132 4.646103 3.732569 2.361637 3.245274 46 H 4.347503 7.416413 6.336811 2.607519 3.053048 47 H 4.501470 8.586352 6.694002 3.903176 2.518047 48 H 3.199105 7.636113 5.733034 3.698605 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281167 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198209 8.838700 10.154475 7.450108 5.522671 42 H 10.988249 12.176648 13.891997 11.657945 9.545080 43 H 9.585848 11.034335 13.026400 11.553245 9.242460 44 H 5.546354 6.652821 8.645536 8.045798 5.849793 45 H 4.817976 5.401879 7.141779 6.379180 4.346126 46 H 5.810457 6.836011 8.392489 6.285617 3.953929 47 H 5.427318 6.972955 8.846548 7.466393 5.083470 48 H 6.717020 8.086100 9.876456 7.999760 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689127 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387629 6.440853 6.183995 4.647812 4.310883 47 H 4.739941 6.824276 6.074693 4.784558 4.893270 48 H 3.332812 5.111112 4.706334 4.428246 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115078483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717052663 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000006 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000319 -0.000001574 -0.000001641 2 9 0.000000064 -0.000000576 -0.000000651 3 9 0.000002359 0.000001744 0.000001115 4 8 0.000000583 0.000000574 0.000000282 5 7 -0.000000959 0.000000493 0.000000792 6 7 -0.000001102 0.000000767 0.000001422 7 7 -0.000001414 0.000000957 0.000001642 8 7 0.000000109 -0.000000596 -0.000000765 9 7 -0.000001294 0.000000535 0.000000826 10 6 -0.000001402 0.000001440 0.000001756 11 6 -0.000001134 0.000000560 0.000000903 12 6 -0.000000675 -0.000000112 0.000000008 13 6 0.000000371 0.000000022 0.000000038 14 6 0.000000578 -0.000000660 -0.000000764 15 6 0.000001623 -0.000000418 -0.000001007 16 6 0.000000061 -0.000000751 -0.000001022 17 6 -0.000000911 -0.000001473 -0.000001463 18 6 -0.000000471 -0.000000860 -0.000000783 19 6 -0.000001129 0.000000229 0.000000644 20 6 -0.000000651 -0.000000610 -0.000000474 21 6 -0.000001280 -0.000000966 -0.000000398 22 6 -0.000001270 -0.000000753 -0.000000248 23 6 -0.000000941 -0.000000023 0.000000252 24 6 -0.000000252 0.000000248 0.000000609 25 6 0.000000043 -0.000000091 -0.000000002 26 6 0.000000824 0.000000328 0.000000109 27 6 0.000001452 0.000000896 0.000000460 28 6 0.000001841 0.000001157 0.000000626 29 6 0.000001696 0.000000817 0.000000364 30 6 0.000001151 0.000000221 -0.000000237 31 6 0.000000563 0.000000031 -0.000000211 32 1 -0.000001572 0.000001695 0.000002394 33 1 -0.000001131 0.000000159 0.000000545 34 1 0.000000330 0.000000333 0.000000376 35 1 0.000000450 -0.000000865 -0.000001132 36 1 -0.000001172 -0.000001912 -0.000001667 37 1 -0.000001769 -0.000001357 -0.000000930 38 1 -0.000001984 -0.000000886 -0.000000382 39 1 0.000000057 0.000000777 0.000000778 40 1 0.000000355 0.000000263 0.000000097 41 1 0.000001537 0.000001172 0.000000821 42 1 0.000002036 0.000001009 0.000000442 43 1 0.000000970 -0.000000073 -0.000000371 44 1 -0.000000921 -0.000000530 -0.000000248 45 1 -0.000001003 -0.000000220 0.000000218 46 1 0.000001815 -0.000000072 -0.000000645 47 1 0.000001858 -0.000000820 -0.000001546 48 1 0.000002031 -0.000000228 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000044 Search for a local minimum. Step number 98 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 52 55 56 57 58 59 60 61 62 64 65 67 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 93 94 95 96 98 Trust test= 0.00D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00005 0.00198 0.00348 0.00377 0.00632 Eigenvalues --- 0.00673 0.00836 0.01140 0.01279 0.01518 Eigenvalues --- 0.01579 0.01690 0.01837 0.01911 0.02000 Eigenvalues --- 0.02058 0.02095 0.02140 0.02152 0.02165 Eigenvalues --- 0.02180 0.02205 0.02229 0.02247 0.02290 Eigenvalues --- 0.02309 0.02344 0.02456 0.02501 0.02598 Eigenvalues --- 0.02753 0.02921 0.03708 0.03856 0.04618 Eigenvalues --- 0.04761 0.04808 0.05167 0.05305 0.05584 Eigenvalues --- 0.05651 0.05724 0.05824 0.06241 0.06888 Eigenvalues --- 0.07201 0.07891 0.08658 0.09087 0.11441 Eigenvalues --- 0.11814 0.12851 0.13395 0.14587 0.15076 Eigenvalues --- 0.15130 0.15290 0.15786 0.15855 0.15893 Eigenvalues --- 0.15976 0.16025 0.16087 0.16358 0.16450 Eigenvalues --- 0.17524 0.18177 0.18972 0.19817 0.21366 Eigenvalues --- 0.22010 0.22226 0.22384 0.22539 0.23056 Eigenvalues --- 0.23157 0.23585 0.23866 0.24499 0.24839 Eigenvalues --- 0.24964 0.25607 0.25927 0.26288 0.26992 Eigenvalues --- 0.27564 0.28544 0.29245 0.30364 0.31421 Eigenvalues --- 0.31927 0.33492 0.34589 0.36046 0.36175 Eigenvalues --- 0.36450 0.37882 0.39679 0.40083 0.41109 Eigenvalues --- 0.42985 0.43466 0.44718 0.45094 0.45509 Eigenvalues --- 0.45932 0.46237 0.46699 0.47189 0.47321 Eigenvalues --- 0.48230 0.48352 0.48902 0.49023 0.49846 Eigenvalues --- 0.50164 0.50719 0.51006 0.52313 0.53347 Eigenvalues --- 0.54138 0.55576 0.58525 0.59373 0.60313 Eigenvalues --- 0.61348 0.62477 0.62493 0.63300 0.64123 Eigenvalues --- 0.64928 0.66080 0.67350 0.69572 0.75097 Eigenvalues --- 0.77656 0.78261 1.39244 Eigenvalue 1 is 5.29D-05 Eigenvector: D17 D19 D18 D14 D16 1 0.23859 0.22031 0.21467 0.21256 0.19429 D15 D39 D40 D41 D42 1 0.18865 0.18604 0.18122 0.18016 0.16351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.39256251D-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: 0.43438 0.56562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 -0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 0.00000 2.03633 R18 2.92365 0.00000 -0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 0.00000 -0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 -0.00000 0.00000 -0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 0.00000 2.04088 A1 1.56068 0.00000 -0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 -0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 -0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 -0.00000 -0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 -0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 -0.00000 0.00000 0.00000 1.92039 A22 1.92719 0.00000 -0.00000 0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 -0.00000 0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91928 -0.00000 -0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 0.00000 1.91403 A32 1.89514 0.00000 -0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 -0.00000 0.00000 0.00000 1.90099 A37 1.89441 -0.00000 -0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 -0.00000 0.00000 1.98504 A40 2.14216 0.00000 -0.00000 0.00000 0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 -0.00000 -0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 -0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 -0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 -0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 -0.00000 0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A53 2.07946 0.00000 -0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 0.00000 2.09217 A55 2.10305 -0.00000 -0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 -0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 -0.00000 -0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 -0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 -0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 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0.00000 -0.95341 D7 -3.03071 -0.00000 0.00000 -0.00000 0.00000 -3.03070 D8 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07641 0.00000 0.00000 -0.00000 0.00000 3.07642 D10 -0.00874 -0.00000 -0.00000 0.00000 0.00000 -0.00874 D11 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 -0.00000 -0.00000 0.00000 0.00000 -3.07211 D13 0.07871 0.00000 -0.00000 0.00000 -0.00000 0.07871 D14 -1.41112 0.00000 0.00000 -0.00000 0.00000 -1.41112 D15 2.73448 -0.00000 0.00000 -0.00000 0.00000 2.73448 D16 0.68389 0.00000 0.00000 -0.00000 0.00000 0.68390 D17 1.64417 0.00000 0.00000 -0.00000 0.00000 1.64417 D18 -0.49341 -0.00000 0.00000 -0.00000 0.00000 -0.49341 D19 -2.54399 0.00000 0.00000 0.00000 0.00000 -2.54399 D20 -0.00234 -0.00000 -0.00000 0.00000 0.00000 -0.00234 D21 3.13088 -0.00000 -0.00000 0.00000 0.00000 3.13088 D22 -0.00265 0.00000 -0.00000 0.00000 0.00000 -0.00265 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 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0.00000 0.00007 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D100 0.00540 -0.00000 -0.00000 -0.00000 -0.00000 0.00540 D101 3.13456 0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 -0.00000 -0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 -0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D111 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 0.00000 -0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.541912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064254 6.675677 2 9 0 -1.752084 11.004201 3.035854 3 9 0 2.296314 9.258788 -0.100033 4 8 0 1.182298 8.323104 4.443766 5 7 0 1.088871 11.261548 5.002159 6 7 0 2.345383 11.047026 5.440343 7 7 0 2.230178 12.965972 4.247762 8 7 0 -0.469178 7.321268 6.504810 9 7 0 3.560775 4.031870 12.060182 10 6 0 2.985821 12.095762 4.963099 11 6 0 1.043366 12.403345 4.290511 12 6 0 0.041207 10.303143 5.229384 13 6 0 0.060702 9.131443 4.219258 14 6 0 -1.251241 8.299383 4.378402 15 6 0 -1.236365 7.070976 3.468121 16 6 0 -1.416649 7.872524 5.805722 17 6 0 -2.172767 7.350925 8.051042 18 6 0 -0.872587 7.022496 7.785897 19 6 0 2.813050 4.542578 11.337328 20 6 0 0.073905 6.393682 8.712180 21 6 0 -0.174361 6.353317 10.086973 22 6 0 0.717542 5.746433 10.949452 23 6 0 1.888254 5.170114 10.448214 24 6 0 2.150198 5.213591 9.076945 25 6 0 1.249504 5.820106 8.221398 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207092 9.216999 1.972980 28 6 0 1.289288 9.684019 0.674068 29 6 0 0.369478 10.570375 0.144972 30 6 0 -0.666693 11.007047 0.957912 31 6 0 -0.744665 10.537906 2.253329 32 1 0 4.037239 12.242222 5.144323 33 1 0 0.133758 12.770101 3.844101 34 1 0 1.064421 7.914940 5.314799 35 1 0 -2.087819 8.945205 4.109635 36 1 0 -2.732578 7.191854 8.956071 37 1 0 -1.064060 6.817166 10.490091 38 1 0 0.522157 5.721142 12.011689 39 1 0 3.056755 4.769692 8.691768 40 1 0 1.444447 5.849700 7.159627 41 1 0 1.945715 8.532841 2.358651 42 1 0 0.472463 10.911538 -0.874150 43 1 0 -1.409204 11.707138 0.604464 44 1 0 -0.910994 10.826163 5.183064 45 1 0 0.174137 9.901053 6.231360 46 1 0 -0.369852 6.454998 3.699072 47 1 0 -2.138620 6.477995 3.608782 48 1 0 -1.178040 7.372883 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664165 4.216764 4.771022 0.000000 5 N 5.382784 3.464623 5.612605 2.992488 0.000000 6 N 6.163562 4.751067 5.822025 3.125009 1.347904 7 N 7.502777 4.601703 5.714098 4.763684 2.185579 8 N 2.552343 5.219531 7.417943 2.824704 4.495697 9 N 9.330554 12.580873 13.296254 9.059891 10.401646 10 C 7.340828 5.230060 5.844583 4.213709 2.072645 11 C 6.332955 3.368429 5.543916 4.085480 1.346184 12 C 3.972974 2.918724 5.880380 2.416575 1.437975 13 C 3.996032 2.862492 4.865230 1.400641 2.491469 14 C 2.840365 3.060934 5.793271 2.434533 3.826175 15 C 3.749581 3.990374 5.477049 2.893033 5.031987 16 C 1.734580 4.194292 7.112367 2.968581 4.290552 17 C 1.713660 6.218964 9.489607 5.021358 5.935229 18 C 2.539399 6.260223 8.788107 4.133276 5.437470 19 C 8.174918 11.467672 12.382362 8.029503 9.394239 20 C 3.976433 7.537360 9.529062 4.813581 6.204074 21 C 4.692615 8.592917 10.877550 6.129141 7.179264 22 C 6.063023 9.816731 11.701294 7.012787 8.119401 23 C 6.751545 10.110970 11.320304 6.818586 8.210000 24 C 6.280715 9.233295 10.030049 5.663236 7.369401 25 C 4.968435 7.923020 9.064577 4.532110 6.324445 26 C 5.196107 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342122 2.627631 3.656512 28 C 7.499000 4.070732 1.339461 4.009260 4.610980 29 C 7.723533 3.611985 2.343712 4.918388 4.958580 30 C 6.809030 2.344339 3.599315 4.772159 4.416187 31 C 5.508463 1.358186 4.052408 3.662861 3.382541 32 H 8.245917 6.284473 6.279727 4.899076 3.110435 33 H 6.276692 2.707040 5.706327 4.608125 2.128161 34 H 4.198878 4.761284 5.713483 0.969118 3.361269 35 H 2.833449 2.346314 6.086071 3.345493 4.031551 36 H 2.447653 7.109453 10.562906 6.080039 6.841002 37 H 4.415206 8.577313 11.375604 6.623596 7.382754 38 H 6.760814 10.660606 12.741915 8.029910 8.952698 39 H 7.103610 9.694504 9.900809 5.846866 7.722045 40 H 4.904706 7.334316 8.065372 3.682710 5.836883 41 H 6.510431 4.498882 2.587479 2.230359 3.894632 42 H 8.747238 4.499481 2.580169 5.956852 5.918908 43 H 7.236549 2.554084 4.496844 5.736533 5.077268 44 H 3.719153 2.312929 6.376096 3.345704 2.054689 45 H 3.612801 3.890826 6.708404 2.588784 2.049054 46 H 4.228103 4.800591 5.422442 2.540387 5.189301 47 H 3.536863 4.578668 6.415354 3.889746 5.936378 48 H 4.640890 3.726992 4.690212 3.248680 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651577 0.000000 9 N 9.721721 11.942469 7.610704 0.000000 10 C 1.318245 1.356455 6.091772 10.757579 0.000000 11 C 2.203851 1.314115 5.746165 11.695585 2.078487 12 C 2.430451 3.584108 3.283106 9.918469 3.457621 13 C 3.221843 4.405798 2.963318 9.986803 4.230462 14 C 4.648974 5.823606 2.467781 10.018827 5.719008 15 C 5.703293 6.883003 3.142086 10.299137 6.731292 16 C 4.935975 6.455215 1.300119 8.868125 6.158530 17 C 6.394575 8.085766 2.300854 7.743567 7.658975 18 C 5.661608 7.580927 1.375931 6.846025 6.970906 19 C 8.792098 11.025210 6.468954 1.158634 9.884899 20 C 6.125205 8.232590 2.455165 5.380106 7.419473 21 C 7.069030 9.143599 3.722330 4.820156 8.319646 22 C 7.816421 9.966065 4.862432 3.501060 9.016401 23 C 7.734717 9.966841 5.073005 2.586768 8.902570 24 C 6.876913 9.133828 4.233120 3.505125 8.061406 25 C 6.021289 8.234981 2.855526 4.824523 7.281152 26 C 3.702397 4.172077 4.422302 11.350018 4.319115 27 C 4.082562 4.502903 5.190488 11.583481 4.515746 28 C 5.068580 4.942447 6.532408 12.913173 5.204855 29 C 5.672067 5.102349 7.190799 13.960969 5.690905 30 C 5.400591 4.801287 6.662737 13.776247 5.528804 31 C 4.468183 4.327003 5.338328 12.531547 4.866857 32 H 2.092486 2.143154 6.809883 10.745510 1.076927 33 H 3.226183 2.143895 6.093659 12.474178 3.137061 34 H 3.386235 5.292493 2.029901 8.173751 4.614623 35 H 5.083474 5.901757 3.315726 10.920562 6.032929 36 H 7.280685 8.951958 3.338923 7.695927 8.525973 37 H 7.417276 9.360903 4.060846 5.622469 8.649437 38 H 8.652849 10.755625 5.819697 3.476951 9.817742 39 H 7.105121 9.360097 4.870885 3.484914 8.220664 40 H 5.547957 7.729014 2.501251 5.639041 6.798078 41 H 3.997210 4.827246 4.948762 10.816046 4.534245 42 H 6.587792 5.791739 8.259890 14.972122 6.464737 43 H 6.157791 5.301262 7.411720 14.657554 6.202014 44 H 3.273982 3.914145 3.771804 10.651473 4.104318 45 H 2.579393 4.189951 2.672812 8.938221 3.785604 46 H 5.611707 7.032354 2.938104 9.551416 6.684051 47 H 6.658599 7.847836 3.447480 10.482975 7.723560 48 H 5.917151 6.798898 4.142325 11.246172 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857274 3.896298 2.547962 1.528993 0.000000 16 C 5.373628 2.892303 2.506853 1.498936 2.477774 17 C 7.071919 4.645323 4.779246 3.903468 4.685978 18 C 6.696427 4.258336 4.247305 3.658529 4.333344 19 C 10.704254 8.841617 8.905056 8.891496 9.204074 20 C 7.523765 5.235916 5.261354 4.916231 5.447539 21 C 8.466680 6.264485 6.496408 6.126551 6.741817 22 C 9.421365 7.344400 7.562092 7.319313 7.844901 23 C 9.536811 7.549553 7.604733 7.516074 7.880242 24 C 8.707903 6.719754 6.581236 6.570251 6.810109 25 C 7.670293 5.523563 5.328727 5.212404 5.507982 26 C 3.259595 2.525762 1.516947 2.515473 3.006573 27 C 3.943420 3.625350 2.523350 3.559702 3.579294 28 C 4.531432 4.763604 3.792511 4.700383 4.584065 29 C 4.582510 5.102002 4.331937 5.070115 5.086044 30 C 3.997520 4.386579 3.831889 4.401465 4.703013 31 C 3.290446 3.087007 2.547868 3.127865 3.706358 32 H 3.117407 4.442469 5.132791 6.640830 7.573793 33 H 1.077581 2.830805 3.658676 4.710734 5.873552 34 H 4.603844 2.599572 1.920297 2.527236 3.068568 35 H 4.668594 2.762351 2.159362 1.090497 2.156212 36 H 7.948889 5.591261 5.831107 4.937208 5.689539 37 H 8.607057 6.406925 6.778223 6.291641 7.028668 38 H 10.224485 8.199129 8.518514 8.249809 8.826495 39 H 9.038664 7.190320 6.928531 7.044336 7.142358 40 H 7.165399 5.052531 4.618480 4.582891 4.722868 41 H 4.418949 3.873271 2.715411 3.788723 3.673364 42 H 5.406029 6.148923 5.411201 6.114230 6.043618 43 H 4.481825 5.046264 4.675635 5.087274 5.452009 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157249 2.833814 4.199327 46 H 6.142460 4.161616 2.760313 2.154088 1.087939 47 H 6.760145 4.691455 3.500069 2.167306 1.088796 48 H 5.807269 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718650 6.598853 5.687405 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447625 2.416317 23 C 6.306991 5.195600 4.259283 1.428136 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193557 5.732097 10.294077 6.750918 27 C 4.835447 7.200591 6.552168 10.588688 7.394054 28 C 6.077622 8.476373 7.895285 11.935719 8.770103 29 C 6.520180 8.906953 8.515510 12.945046 9.535679 30 C 5.821420 8.120836 7.908250 12.713388 9.053192 31 C 4.491694 6.768293 6.556201 11.450779 7.717603 32 H 7.019730 8.422468 7.637398 9.956729 7.914735 33 H 5.498907 7.237808 7.041693 11.446361 8.022498 34 H 2.529528 4.276040 3.264166 7.120491 3.851953 35 H 2.116087 4.252485 4.323020 9.779631 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731866 2.718729 4.574226 2.152968 38 H 6.848463 5.060192 4.636395 2.663074 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586374 2.141196 41 H 4.860433 7.124755 6.299124 9.863626 6.960388 42 H 7.577931 9.966657 9.588025 13.970046 10.605073 43 H 6.461997 8.660897 8.591089 13.577655 9.806502 44 H 3.060617 4.679172 4.609132 9.551278 5.750789 45 H 2.612795 3.914378 3.434867 7.857991 4.297227 46 H 2.746478 4.795084 4.156553 8.493008 5.033084 47 H 2.700463 4.527344 4.398591 9.380580 5.563006 48 H 3.426835 5.714414 5.382093 10.168007 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053886 9.029215 7.937263 6.724689 27 C 8.714699 9.636469 9.416520 8.208717 7.112201 28 C 10.091513 11.018847 10.782765 9.556894 8.479009 29 C 10.813082 11.837582 11.731424 10.566278 9.411066 30 C 10.258623 11.376336 11.430808 10.364251 9.128768 31 C 8.899551 10.035876 10.144042 9.126351 7.864617 32 H 8.766217 9.322831 9.097478 8.272127 7.647446 33 H 8.957874 10.007933 10.220194 9.410075 8.289032 34 H 5.171740 6.047484 5.879177 4.757094 3.587605 35 H 6.790271 8.055140 8.380814 7.520631 6.149029 36 H 2.920027 4.238648 5.259849 5.269690 4.275326 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304939 9.114512 8.760837 7.496313 6.497341 42 H 11.888733 12.904880 12.773579 11.589032 10.452534 43 H 10.959298 12.127317 12.268061 11.252485 9.987170 44 H 6.678122 7.855381 8.218789 7.485597 6.241782 45 H 5.251061 6.310035 6.565199 5.828762 4.665919 46 H 6.391701 7.365630 7.231935 6.067393 4.845290 47 H 6.770584 7.910642 8.043885 7.063531 5.760939 48 H 7.795470 8.883881 8.868130 7.746129 6.474172 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384856 1.379956 32 H 5.219406 5.217195 5.837707 6.421920 6.417061 33 H 3.299355 4.156642 4.572555 4.310210 3.475510 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939438 4.025438 36 H 7.237582 8.269569 9.538232 9.933409 9.099128 37 H 8.289504 9.135563 10.493398 11.097888 10.419954 38 H 10.022310 10.652035 12.034723 12.820194 12.310165 39 H 8.176293 8.266916 9.568598 10.673196 10.610428 40 H 5.921107 6.188404 7.535818 8.523246 8.337650 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236073 45 H 3.446106 4.434944 5.672227 6.126196 5.453391 46 H 3.356480 3.618674 4.725460 5.487674 5.321957 47 H 3.999978 4.622963 5.535494 5.919132 5.450321 48 H 2.664987 3.048436 3.806707 4.220468 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842016 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252816 5.157680 0.000000 35 H 2.790453 7.032584 4.431223 3.528524 0.000000 36 H 7.750781 9.266394 8.091041 5.310265 5.194025 37 H 9.043792 9.166882 9.002299 5.702560 6.803444 38 H 10.955896 10.101535 10.795748 7.067896 8.924630 39 H 9.443335 8.329731 9.800527 5.026520 8.055898 40 H 7.130445 7.186679 7.784765 2.795179 5.600134 41 H 3.357011 5.088610 4.841913 3.145996 4.416490 42 H 3.376703 7.120419 5.082408 6.901674 5.937981 43 H 2.127786 7.110582 3.742442 6.533516 4.513869 44 H 2.948577 5.147012 2.581321 3.520630 2.464786 45 H 4.132132 4.646103 3.732569 2.361638 3.245275 46 H 4.347504 7.416412 6.336812 2.607517 3.053048 47 H 4.501471 8.586352 6.694003 3.903175 2.518047 48 H 3.199106 7.636113 5.733036 3.698603 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838699 10.154473 7.450106 5.522670 42 H 10.988247 12.176648 13.891996 11.657942 9.545079 43 H 9.585846 11.034336 13.026400 11.553243 9.242460 44 H 5.546346 6.652821 8.645536 8.045798 5.849794 45 H 4.817966 5.401878 7.141778 6.379181 4.346128 46 H 5.810462 6.836010 8.392487 6.285611 3.953924 47 H 5.427327 6.972957 8.846548 7.466388 5.083465 48 H 6.717025 8.086100 9.876454 7.999755 5.623566 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689126 0.000000 45 H 4.473071 7.183199 6.118077 1.769820 0.000000 46 H 3.387627 6.440854 6.183998 4.647812 4.310882 47 H 4.739938 6.824276 6.074695 4.784558 4.893270 48 H 3.332808 5.111112 4.706336 4.428246 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116250541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718224708 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000006 0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000574 -0.000001613 -0.000001570 2 9 0.000000083 -0.000000570 -0.000000672 3 9 0.000002395 0.000001739 0.000001092 4 8 0.000000542 0.000000624 0.000000289 5 7 -0.000000676 0.000000481 0.000000871 6 7 -0.000001304 0.000000900 0.000001281 7 7 -0.000001331 0.000001297 0.000001501 8 7 0.000000069 -0.000000609 -0.000000389 9 7 -0.000001171 0.000000426 0.000000936 10 6 -0.000001405 0.000001033 0.000001974 11 6 -0.000001458 0.000000264 0.000000930 12 6 -0.000000661 -0.000000032 0.000000166 13 6 0.000000436 0.000000133 0.000000011 14 6 0.000000656 -0.000000521 -0.000000905 15 6 0.000001642 -0.000000451 -0.000001101 16 6 0.000000308 -0.000000797 -0.000000906 17 6 -0.000000533 -0.000001593 -0.000001463 18 6 -0.000000547 -0.000000813 -0.000000928 19 6 -0.000000995 0.000000153 0.000000790 20 6 -0.000000711 -0.000000562 -0.000000403 21 6 -0.000001259 -0.000000933 -0.000000713 22 6 -0.000001660 -0.000000531 -0.000000249 23 6 -0.000000964 -0.000000015 0.000000268 24 6 -0.000000230 0.000000267 0.000000270 25 6 -0.000000281 0.000000092 -0.000000022 26 6 0.000000878 0.000000203 0.000000062 27 6 0.000001344 0.000000930 0.000000600 28 6 0.000001822 0.000001145 0.000000691 29 6 0.000001770 0.000000810 0.000000300 30 6 0.000001060 0.000000253 -0.000000228 31 6 0.000000595 -0.000000073 -0.000000064 32 1 -0.000001485 0.000001749 0.000002387 33 1 -0.000001112 0.000000195 0.000000508 34 1 0.000000289 0.000000329 0.000000352 35 1 0.000000438 -0.000000853 -0.000001112 36 1 -0.000001136 -0.000001906 -0.000001819 37 1 -0.000001648 -0.000001409 -0.000000938 38 1 -0.000001954 -0.000000918 -0.000000304 39 1 0.000000157 0.000000716 0.000000780 40 1 0.000000378 0.000000232 0.000000194 41 1 0.000001527 0.000001188 0.000000799 42 1 0.000002036 0.000001026 0.000000381 43 1 0.000000949 -0.000000048 -0.000000391 44 1 -0.000000875 -0.000000563 -0.000000237 45 1 -0.000001023 -0.000000185 0.000000052 46 1 0.000001823 -0.000000073 -0.000000625 47 1 0.000001783 -0.000000878 -0.000001535 48 1 0.000002014 -0.000000240 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000054 Search for a local minimum. Step number 99 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 53 54 55 56 57 58 59 60 61 62 64 65 66 67 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 91 93 94 95 96 97 98 99 DE= 1.05D-11 DEPred=-1.54D-12 R=-6.78D+00 Trust test=-6.78D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00030 0.00100 0.00299 0.00427 0.00617 Eigenvalues --- 0.00749 0.00847 0.01013 0.01270 0.01435 Eigenvalues --- 0.01500 0.01754 0.01884 0.01928 0.02034 Eigenvalues --- 0.02116 0.02137 0.02142 0.02155 0.02190 Eigenvalues --- 0.02209 0.02226 0.02229 0.02263 0.02290 Eigenvalues --- 0.02293 0.02339 0.02452 0.02500 0.02539 Eigenvalues --- 0.02660 0.03205 0.03715 0.04020 0.04532 Eigenvalues --- 0.04719 0.04887 0.05267 0.05330 0.05555 Eigenvalues --- 0.05681 0.05759 0.05839 0.06183 0.06673 Eigenvalues --- 0.07077 0.07907 0.08873 0.09132 0.10477 Eigenvalues --- 0.11702 0.13353 0.13790 0.14930 0.14956 Eigenvalues --- 0.15140 0.15539 0.15828 0.15869 0.15897 Eigenvalues --- 0.15986 0.16009 0.16090 0.16403 0.16639 Eigenvalues --- 0.17311 0.18325 0.18774 0.20356 0.20749 Eigenvalues --- 0.22016 0.22109 0.22443 0.22478 0.22826 Eigenvalues --- 0.23161 0.23263 0.23783 0.24672 0.24936 Eigenvalues --- 0.25006 0.25332 0.26244 0.26647 0.26956 Eigenvalues --- 0.27423 0.27661 0.29016 0.29764 0.30923 Eigenvalues --- 0.33002 0.33706 0.34540 0.35470 0.35857 Eigenvalues --- 0.37290 0.37811 0.38419 0.39428 0.41779 Eigenvalues --- 0.42730 0.43812 0.44599 0.44915 0.45408 Eigenvalues --- 0.45855 0.46560 0.46734 0.47334 0.47398 Eigenvalues --- 0.48072 0.48702 0.48916 0.49265 0.49953 Eigenvalues --- 0.50580 0.50668 0.51450 0.52173 0.53710 Eigenvalues --- 0.53778 0.55363 0.55889 0.58457 0.59386 Eigenvalues --- 0.60886 0.62066 0.62455 0.62542 0.64012 Eigenvalues --- 0.64538 0.65440 0.66177 0.67497 0.68456 Eigenvalues --- 0.74932 0.78168 1.39035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.06054108D-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= 2.97300843D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.142881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904995 8.064262 6.675680 2 9 0 -1.752088 11.004199 3.035850 3 9 0 2.296315 9.258785 -0.100031 4 8 0 1.182298 8.323109 4.443768 5 7 0 1.088870 11.261553 5.002158 6 7 0 2.345380 11.047032 5.440346 7 7 0 2.230177 12.965975 4.247761 8 7 0 -0.469176 7.321266 6.504810 9 7 0 3.560774 4.031860 12.060178 10 6 0 2.985819 12.095767 4.963102 11 6 0 1.043366 12.403347 4.290508 12 6 0 0.041205 10.303148 5.229383 13 6 0 0.060701 9.131446 4.219259 14 6 0 -1.251240 8.299385 4.378403 15 6 0 -1.236363 7.070977 3.468123 16 6 0 -1.416646 7.872527 5.805723 17 6 0 -2.172762 7.350931 8.051043 18 6 0 -0.872585 7.022496 7.785896 19 6 0 2.813048 4.542572 11.337328 20 6 0 0.073906 6.393680 8.712179 21 6 0 -0.174359 6.353315 10.086972 22 6 0 0.717542 5.746430 10.949451 23 6 0 1.888253 5.170109 10.448214 24 6 0 2.150197 5.213586 9.076944 25 6 0 1.249504 5.820101 8.221397 26 6 0 0.169080 9.642184 2.794995 27 6 0 1.207093 9.217000 1.972982 28 6 0 1.289288 9.684017 0.674069 29 6 0 0.369477 10.570370 0.144970 30 6 0 -0.666696 11.007041 0.957908 31 6 0 -0.744668 10.537903 2.253327 32 1 0 4.037236 12.242229 5.144330 33 1 0 0.133759 12.770102 3.844094 34 1 0 1.064420 7.914944 5.314800 35 1 0 -2.087819 8.945206 4.109636 36 1 0 -2.732573 7.191862 8.956072 37 1 0 -1.064057 6.817166 10.490091 38 1 0 0.522157 5.721139 12.011688 39 1 0 3.056754 4.769686 8.691768 40 1 0 1.444448 5.849695 7.159627 41 1 0 1.945717 8.532845 2.358656 42 1 0 0.472462 10.911530 -0.874153 43 1 0 -1.409209 11.707130 0.604458 44 1 0 -0.910996 10.826167 5.183061 45 1 0 0.174134 9.901060 6.231360 46 1 0 -0.369855 6.454994 3.699081 47 1 0 -2.138622 6.478000 3.608778 48 1 0 -1.178028 7.372882 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625009 5.410156 0.000000 4 O 4.664162 4.216764 4.771020 0.000000 5 N 5.382779 3.464627 5.612605 2.992487 0.000000 6 N 6.163555 4.751071 5.822028 3.125009 1.347904 7 N 7.502772 4.601709 5.714098 4.763683 2.185579 8 N 2.552343 5.219534 7.417940 2.824703 4.495701 9 N 9.330555 12.580879 13.296251 9.059894 10.401654 10 C 7.340821 5.230065 5.844587 4.213709 2.072644 11 C 6.332951 3.368434 5.543914 4.085478 1.346184 12 C 3.972969 2.918726 5.880380 2.416575 1.437975 13 C 3.996029 2.862492 4.865228 1.400641 2.491469 14 C 2.840365 3.060934 5.793269 2.434531 3.826176 15 C 3.749584 3.990372 5.477046 2.893033 5.031988 16 C 1.734581 4.194293 7.112364 2.968579 4.290551 17 C 1.713660 6.218963 9.489603 5.021354 5.935226 18 C 2.539399 6.260226 8.788104 4.133275 5.437473 19 C 8.174918 11.467677 12.382361 8.029507 9.394247 20 C 3.976433 7.537363 9.529059 4.813581 6.204078 21 C 4.692614 8.592920 10.877546 6.129140 7.179267 22 C 6.063021 9.816735 11.701291 7.012787 8.119406 23 C 6.751545 10.110975 11.320302 6.818588 8.210007 24 C 6.280716 9.233301 10.030048 5.663240 7.369409 25 C 4.968436 7.923025 9.064575 4.532113 6.324452 26 C 5.196104 2.367273 3.612935 2.342013 2.887896 27 C 6.352436 3.616700 2.342122 2.627630 3.656512 28 C 7.498998 4.070732 1.339461 4.009258 4.610981 29 C 7.723531 3.611985 2.343712 4.918387 4.958582 30 C 6.809027 2.344339 3.599315 4.772158 4.416191 31 C 5.508460 1.358186 4.052408 3.662860 3.382544 32 H 8.245909 6.284480 6.279734 4.899077 3.110435 33 H 6.276690 2.707044 5.706322 4.608122 2.128161 34 H 4.198874 4.761284 5.713482 0.969119 3.361269 35 H 2.833447 2.346313 6.086071 3.345492 4.031552 36 H 2.447651 7.109451 10.562902 6.080035 6.840998 37 H 4.415204 8.577315 11.375600 6.623594 7.382755 38 H 6.760812 10.660609 12.741912 8.029910 8.952701 39 H 7.103611 9.694510 9.900808 5.846871 7.722054 40 H 4.904708 7.334322 8.065370 3.682715 5.836892 41 H 6.510429 4.498882 2.587479 2.230357 3.894629 42 H 8.747236 4.499481 2.580169 5.956851 5.918911 43 H 7.236546 2.554084 4.496844 5.736532 5.077273 44 H 3.719149 2.312930 6.376095 3.345704 2.054689 45 H 3.612794 3.890826 6.708403 2.588785 2.049054 46 H 4.228099 4.800595 5.422449 2.540392 5.189306 47 H 3.536870 4.578661 6.415348 3.889749 5.936379 48 H 4.640896 3.726992 4.690203 3.248672 5.187284 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789168 6.651580 0.000000 9 N 9.721728 11.942478 7.610704 0.000000 10 C 1.318245 1.356455 6.091774 10.757586 0.000000 11 C 2.203851 1.314115 5.746169 11.695594 2.078488 12 C 2.430450 3.584108 3.283111 9.918476 3.457620 13 C 3.221844 4.405798 2.963320 9.986807 4.230463 14 C 4.648974 5.823607 2.467781 10.018828 5.719008 15 C 5.703294 6.883004 3.142083 10.299134 6.731293 16 C 4.935972 6.455214 1.300119 8.868125 6.158528 17 C 6.394569 8.085763 2.300853 7.743567 7.658970 18 C 5.661607 7.580929 1.375931 6.846025 6.970906 19 C 8.792105 11.025218 6.468955 1.158634 9.884905 20 C 6.125207 8.232594 2.455164 5.380106 7.419475 21 C 7.069030 9.143602 3.722329 4.820157 8.319647 22 C 7.816423 9.966070 4.862432 3.501062 9.016403 23 C 7.734722 9.966848 5.073006 2.586768 8.902574 24 C 6.876920 9.133835 4.233121 3.505123 8.061412 25 C 6.021295 8.234988 2.855526 4.824522 7.281158 26 C 3.702400 4.172079 4.422302 11.350020 4.319118 27 C 4.082563 4.502903 5.190486 11.583480 4.515748 28 C 5.068583 4.942448 6.532406 12.913172 5.204859 29 C 5.672072 5.102355 7.190798 13.960970 5.690912 30 C 5.400597 4.801294 6.662737 13.776250 5.528812 31 C 4.468188 4.327009 5.338329 12.531551 4.866863 32 H 2.092487 2.143154 6.809884 10.745517 1.076928 33 H 3.226183 2.143894 6.093664 12.474187 3.137061 34 H 3.386236 5.292493 2.029899 8.173754 4.614623 35 H 5.083475 5.901759 3.315726 10.920563 6.032930 36 H 7.280678 8.951954 3.338922 7.695928 8.525967 37 H 7.417274 9.360904 4.060846 5.622469 8.649435 38 H 8.652850 10.755629 5.819696 3.476954 9.817743 39 H 7.105129 9.360106 4.870886 3.484912 8.220671 40 H 5.547965 7.729022 2.501252 5.639039 6.798085 41 H 3.997209 4.827243 4.948760 10.816045 4.534244 42 H 6.587798 5.791745 8.259889 14.972123 6.464745 43 H 6.157798 5.301271 7.411721 14.657558 6.202022 44 H 3.273982 3.914145 3.771811 10.651483 4.104318 45 H 2.579392 4.189951 2.672818 8.938230 3.785603 46 H 5.611712 7.032360 2.938096 9.551407 6.684057 47 H 6.658601 7.847836 3.447484 10.482981 7.723561 48 H 5.917147 6.798894 4.142321 11.246164 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506851 1.498936 2.477773 17 C 7.071918 4.645321 4.779243 3.903467 4.685977 18 C 6.696430 4.258339 4.247305 3.658529 4.333342 19 C 10.704262 8.841625 8.905060 8.891497 9.204073 20 C 7.523770 5.235921 5.261356 4.916232 5.447537 21 C 8.466684 6.264488 6.496409 6.126550 6.741814 22 C 9.421370 7.344404 7.562093 7.319313 7.844899 23 C 9.536818 7.549560 7.604736 7.516075 7.880241 24 C 8.707910 6.719763 6.581241 6.570253 6.810108 25 C 7.670300 5.523571 5.328731 5.212406 5.507980 26 C 3.259595 2.525762 1.516947 2.515472 3.006572 27 C 3.943417 3.625349 2.523349 3.559700 3.579293 28 C 4.531431 4.763604 3.792510 4.700381 4.584062 29 C 4.582512 5.102002 4.331937 5.070114 5.086042 30 C 3.997525 4.386580 3.831889 4.401463 4.703010 31 C 3.290449 3.087008 2.547868 3.127863 3.706355 32 H 3.117408 4.442469 5.132792 6.640831 7.573795 33 H 1.077581 2.830805 3.658674 4.710734 5.873552 34 H 4.603844 2.599573 1.920297 2.527234 3.068566 35 H 4.668595 2.762352 2.159362 1.090497 2.156212 36 H 7.948886 5.591257 5.831104 4.937207 5.689539 37 H 8.607060 6.406928 6.778223 6.291640 7.028666 38 H 10.224489 8.199133 8.518515 8.249808 8.826492 39 H 9.038672 7.190329 6.928537 7.044338 7.142357 40 H 7.165407 5.052541 4.618486 4.582894 4.722867 41 H 4.418945 3.873269 2.715410 3.788722 3.673364 42 H 5.406031 6.148923 5.411200 6.114229 6.043615 43 H 4.481830 5.046265 4.675635 5.087272 5.452006 44 H 2.665272 1.087374 2.178345 2.673550 4.141055 45 H 3.283887 1.087797 2.157249 2.833814 4.199327 46 H 6.142465 4.161620 2.760319 2.154088 1.087939 47 H 6.760144 4.691457 3.500069 2.167306 1.088796 48 H 5.807266 4.235992 2.801830 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022227 2.496051 3.710362 1.397613 22 C 5.960954 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428136 2.793349 24 C 5.522067 4.930385 3.751823 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835453 6.193554 5.732097 10.294079 6.750919 27 C 4.835444 7.200588 6.552166 10.588689 7.394053 28 C 6.077619 8.476370 7.895282 11.935719 8.770102 29 C 6.520178 8.906951 8.515509 12.945048 9.535679 30 C 5.821419 8.120834 7.908250 12.713392 9.053193 31 C 4.491693 6.768291 6.556201 11.450782 7.717604 32 H 7.019727 8.422462 7.637397 9.956735 7.914736 33 H 5.498908 7.237809 7.041698 11.446370 8.022505 34 H 2.529524 4.276036 3.264164 7.120494 3.851953 35 H 2.116087 4.252484 4.323019 9.779632 5.689177 36 H 3.481331 1.075996 2.203985 6.591133 2.927952 37 H 4.814707 2.731865 2.718729 4.574225 2.152968 38 H 6.848462 5.060189 4.636394 2.663075 3.397058 39 H 6.161833 5.866958 4.619032 2.666451 3.396344 40 H 3.756429 4.016534 2.671389 4.586374 2.141196 41 H 4.860430 7.124751 6.299121 9.863625 6.960385 42 H 7.577929 9.966655 9.588023 13.970048 10.605073 43 H 6.461996 8.660896 8.591089 13.577659 9.806503 44 H 3.060618 4.679172 4.609137 9.551287 5.750795 45 H 2.612794 3.914374 3.434870 7.858000 4.297234 46 H 2.746473 4.795076 4.156544 8.493000 5.033074 47 H 2.700467 4.527350 4.398596 9.380587 5.563011 48 H 3.426835 5.714415 5.382090 10.168001 6.486017 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006719 9.053886 9.029218 7.937266 6.724692 27 C 8.714696 9.636467 9.416520 8.208717 7.112201 28 C 10.091511 11.018845 10.782765 9.556895 8.479009 29 C 10.813081 11.837582 11.731425 10.566280 9.411067 30 C 10.258624 11.376338 11.430811 10.364254 9.128770 31 C 8.899552 10.035878 10.144045 9.126355 7.864620 32 H 8.766216 9.322832 9.097482 8.272133 7.647452 33 H 8.957880 10.007940 10.220202 9.410084 8.289040 34 H 5.171739 6.047484 5.879180 4.757097 3.587608 35 H 6.790270 8.055140 8.380815 7.520633 6.149031 36 H 2.920026 4.238647 5.259849 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142268 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139818 1.079924 41 H 8.304935 9.114509 8.760836 7.496312 6.497340 42 H 11.888732 12.904880 12.773581 11.589033 10.452534 43 H 10.959300 12.127319 12.268065 11.252488 9.987173 44 H 6.678127 7.855388 8.218797 7.485606 6.241790 45 H 5.251065 6.310041 6.565208 5.828772 4.665929 46 H 6.391691 7.365620 7.231927 6.067386 4.845282 47 H 6.770589 7.910647 8.043891 7.063537 5.760945 48 H 7.795466 8.883877 8.868125 7.746123 6.474166 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219411 5.217199 5.837714 6.421929 6.417071 33 H 3.299352 4.156637 4.572551 4.310208 3.475511 34 H 3.183459 3.589353 4.971577 5.853322 5.616078 35 H 2.703268 3.936446 4.873789 4.939438 4.025438 36 H 7.237579 8.269565 9.538228 9.933406 9.099125 37 H 8.289503 9.135560 10.493396 11.097887 10.419955 38 H 10.022310 10.652033 12.034721 12.820193 12.310166 39 H 8.176297 8.266918 9.568599 10.673198 10.610432 40 H 5.921110 6.188405 7.535819 8.523247 8.337653 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875976 4.168971 5.145558 5.204556 4.236073 45 H 3.446106 4.434943 5.672227 6.126196 5.453392 46 H 3.356486 3.618682 4.725468 5.487680 5.321962 47 H 3.999974 4.622959 5.535488 5.919123 5.450311 48 H 2.664982 3.048429 3.806700 4.220462 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842024 0.000000 33 H 2.878348 4.148060 0.000000 34 H 4.418748 5.252817 5.157680 0.000000 35 H 2.790453 7.032586 4.431225 3.528522 0.000000 36 H 7.750778 9.266386 8.091041 5.310260 5.194022 37 H 9.043792 9.166878 9.002305 5.702557 6.803443 38 H 10.955897 10.101534 10.795755 7.067895 8.924629 39 H 9.443339 8.329739 9.800535 5.026525 8.055900 40 H 7.130449 7.186686 7.784773 2.795185 5.600137 41 H 3.357011 5.088611 4.841907 3.145994 4.416491 42 H 3.376704 7.120429 5.082406 6.901672 5.937981 43 H 2.127786 7.110593 3.742445 6.533516 4.513869 44 H 2.948577 5.147012 2.581322 3.520631 2.464786 45 H 4.132132 4.646102 3.732569 2.361640 3.245273 46 H 4.347509 7.416420 6.336816 2.607518 3.053049 47 H 4.501463 8.586354 6.694000 3.903178 2.518044 48 H 3.199103 7.636110 5.733033 3.698596 2.478220 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700328 2.456137 0.000000 39 H 6.281170 4.940366 4.283844 0.000000 40 H 4.740900 4.280255 4.940612 2.472530 0.000000 41 H 8.198204 8.838695 10.154470 7.450106 5.522670 42 H 10.988244 12.176647 13.891995 11.657944 9.545080 43 H 9.585843 11.034338 13.026402 11.553247 9.242463 44 H 5.546345 6.652826 8.645542 8.045808 5.849804 45 H 4.817962 5.401880 7.141782 6.379193 4.346140 46 H 5.810453 6.836000 8.392477 6.285605 3.953917 47 H 5.427333 6.972962 8.846552 7.466395 5.083472 48 H 6.717026 8.086098 9.876449 7.999748 5.623560 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625732 6.213781 4.689127 0.000000 45 H 4.473070 7.183200 6.118078 1.769820 0.000000 46 H 3.387636 6.440860 6.184002 4.647815 4.310885 47 H 4.739938 6.824266 6.074684 4.784558 4.893272 48 H 3.332800 5.111106 4.706334 4.428246 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115781868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717756046 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000007 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000420 -0.000001567 -0.000001867 2 9 0.000000065 -0.000000610 -0.000000607 3 9 0.000002493 0.000001740 0.000001044 4 8 0.000000603 0.000000408 0.000000788 5 7 -0.000001130 0.000000159 0.000000822 6 7 -0.000001251 0.000001035 0.000001333 7 7 -0.000001160 0.000001012 0.000001726 8 7 0.000000106 -0.000000649 -0.000000418 9 7 -0.000001426 0.000000673 0.000000873 10 6 -0.000001375 0.000001376 0.000001759 11 6 -0.000001233 0.000000363 0.000000956 12 6 -0.000000613 -0.000000056 0.000000088 13 6 0.000000554 0.000000128 0.000000022 14 6 0.000000521 -0.000000565 -0.000000798 15 6 0.000001696 -0.000000443 -0.000001044 16 6 -0.000000147 -0.000000859 -0.000000891 17 6 -0.000000830 -0.000001660 -0.000001382 18 6 -0.000000070 -0.000000697 -0.000000955 19 6 -0.000000324 -0.000000383 0.000001048 20 6 -0.000000590 -0.000000646 -0.000000485 21 6 -0.000001466 -0.000000830 -0.000000717 22 6 -0.000001587 -0.000000582 -0.000000099 23 6 -0.000001261 0.000000189 0.000000051 24 6 -0.000000331 0.000000339 0.000000039 25 6 -0.000000217 0.000000110 0.000000083 26 6 0.000000699 0.000000485 -0.000000138 27 6 0.000001456 0.000000954 0.000000332 28 6 0.000001687 0.000001121 0.000000780 29 6 0.000001747 0.000000765 0.000000421 30 6 0.000001128 0.000000180 -0.000000061 31 6 0.000000789 0.000000055 -0.000000280 32 1 -0.000001581 0.000001684 0.000002336 33 1 -0.000001203 0.000000187 0.000000533 34 1 0.000000419 0.000000408 0.000000043 35 1 0.000000503 -0.000000912 -0.000001158 36 1 -0.000001212 -0.000001978 -0.000001494 37 1 -0.000001781 -0.000001360 -0.000000950 38 1 -0.000001957 -0.000000916 -0.000000151 39 1 0.000000153 0.000000687 0.000000796 40 1 0.000000360 0.000000246 0.000000127 41 1 0.000001495 0.000001202 0.000000735 42 1 0.000002033 0.000001032 0.000000368 43 1 0.000000970 -0.000000068 -0.000000382 44 1 -0.000000877 -0.000000484 -0.000000223 45 1 -0.000001023 -0.000000217 0.000000012 46 1 0.000001791 0.000000001 -0.000000678 47 1 0.000001803 -0.000000865 -0.000001450 48 1 0.000001994 -0.000000193 -0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002493 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000790 RMS 0.000000093 Search for a local minimum. Step number 100 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= 2.68D-11 DEPred=-2.14D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00118 0.00145 0.00319 0.00451 0.00689 Eigenvalues --- 0.00771 0.00847 0.01076 0.01156 0.01432 Eigenvalues --- 0.01515 0.01780 0.01840 0.01882 0.02013 Eigenvalues --- 0.02112 0.02151 0.02157 0.02168 0.02194 Eigenvalues --- 0.02218 0.02226 0.02239 0.02272 0.02293 Eigenvalues --- 0.02313 0.02358 0.02452 0.02491 0.02516 Eigenvalues --- 0.02695 0.03184 0.03662 0.03922 0.04658 Eigenvalues --- 0.04795 0.04938 0.05225 0.05495 0.05584 Eigenvalues --- 0.05662 0.05694 0.05927 0.06357 0.06971 Eigenvalues --- 0.07961 0.08654 0.08958 0.09227 0.10419 Eigenvalues --- 0.12169 0.13615 0.14031 0.14760 0.15017 Eigenvalues --- 0.15164 0.15414 0.15840 0.15863 0.15909 Eigenvalues --- 0.15975 0.16023 0.16057 0.16269 0.16766 Eigenvalues --- 0.17478 0.18779 0.19904 0.20161 0.21035 Eigenvalues --- 0.21931 0.22189 0.22324 0.22619 0.23015 Eigenvalues --- 0.23156 0.23361 0.23830 0.24638 0.24882 Eigenvalues --- 0.25062 0.25337 0.26113 0.26870 0.27226 Eigenvalues --- 0.27650 0.28008 0.29071 0.30438 0.31451 Eigenvalues --- 0.33311 0.34123 0.34672 0.36174 0.37110 Eigenvalues --- 0.37427 0.38070 0.39517 0.40294 0.41553 Eigenvalues --- 0.42931 0.43705 0.44769 0.44963 0.45345 Eigenvalues --- 0.45790 0.46127 0.46956 0.47083 0.47876 Eigenvalues --- 0.48264 0.48612 0.49145 0.49469 0.49991 Eigenvalues --- 0.50394 0.50622 0.51287 0.52515 0.52880 Eigenvalues --- 0.54153 0.54458 0.56253 0.58350 0.59531 Eigenvalues --- 0.61276 0.62379 0.62477 0.63052 0.64560 Eigenvalues --- 0.64800 0.66299 0.67149 0.68272 0.72150 Eigenvalues --- 0.74755 0.78190 1.38965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.77405369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17712241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 0.00000 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2.09839 A59 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 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-0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.697882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064252 6.675678 2 9 0 -1.752085 11.004201 3.035852 3 9 0 2.296316 9.258787 -0.100031 4 8 0 1.182297 8.323106 4.443767 5 7 0 1.088871 11.261549 5.002159 6 7 0 2.345381 11.047028 5.440347 7 7 0 2.230180 12.965971 4.247761 8 7 0 -0.469177 7.321269 6.504810 9 7 0 3.560775 4.031866 12.060180 10 6 0 2.985821 12.095763 4.963103 11 6 0 1.043368 12.403344 4.290508 12 6 0 0.041207 10.303145 5.229383 13 6 0 0.060701 9.131444 4.219258 14 6 0 -1.251242 8.299385 4.378403 15 6 0 -1.236368 7.070977 3.468121 16 6 0 -1.416649 7.872526 5.805723 17 6 0 -2.172766 7.350923 8.051041 18 6 0 -0.872586 7.022496 7.785896 19 6 0 2.813051 4.542576 11.337328 20 6 0 0.073906 6.393683 8.712179 21 6 0 -0.174360 6.353317 10.086973 22 6 0 0.717542 5.746432 10.949451 23 6 0 1.888255 5.170114 10.448214 24 6 0 2.150199 5.213593 9.076945 25 6 0 1.249506 5.820107 8.221398 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207092 9.216998 1.972980 28 6 0 1.289288 9.684018 0.674068 29 6 0 0.369479 10.570373 0.144971 30 6 0 -0.666693 11.007045 0.957910 31 6 0 -0.744666 10.537905 2.253327 32 1 0 4.037238 12.242224 5.144331 33 1 0 0.133761 12.770099 3.844095 34 1 0 1.064417 7.914943 5.314800 35 1 0 -2.087820 8.945207 4.109637 36 1 0 -2.732578 7.191850 8.956070 37 1 0 -1.064058 6.817166 10.490091 38 1 0 0.522158 5.721140 12.011689 39 1 0 3.056757 4.769694 8.691769 40 1 0 1.444450 5.849703 7.159627 41 1 0 1.945714 8.532840 2.358652 42 1 0 0.472464 10.911535 -0.874151 43 1 0 -1.409204 11.707135 0.604461 44 1 0 -0.910994 10.826165 5.183065 45 1 0 0.174137 9.901054 6.231359 46 1 0 -0.369856 6.454998 3.699072 47 1 0 -2.138623 6.477997 3.608783 48 1 0 -1.178043 7.372884 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818801 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216764 4.771021 0.000000 5 N 5.382786 3.464625 5.612604 2.992487 0.000000 6 N 6.163563 4.751070 5.822028 3.125010 1.347904 7 N 7.502780 4.601707 5.714096 4.763683 2.185579 8 N 2.552343 5.219532 7.417942 2.824702 4.495696 9 N 9.330555 12.580876 13.296251 9.059892 10.401649 10 C 7.340829 5.230063 5.844586 4.213710 2.072644 11 C 6.332959 3.368431 5.543912 4.085478 1.346184 12 C 3.972977 2.918725 5.880379 2.416574 1.437975 13 C 3.996033 2.862492 4.865229 1.400640 2.491469 14 C 2.840365 3.060934 5.793271 2.434532 3.826176 15 C 3.749580 3.990372 5.477049 2.893035 5.031988 16 C 1.734580 4.194293 7.112367 2.968580 4.290551 17 C 1.713660 6.218966 9.489606 5.021356 5.935231 18 C 2.539399 6.260225 8.788105 4.133275 5.437471 19 C 8.174919 11.467675 12.382360 8.029504 9.394241 20 C 3.976434 7.537361 9.529060 4.813579 6.204074 21 C 4.692615 8.592919 10.877548 6.129140 7.179264 22 C 6.063023 9.816733 11.701291 7.012786 8.119402 23 C 6.751545 10.110972 11.320302 6.818586 8.210001 24 C 6.280715 9.233297 10.030046 5.663236 7.369401 25 C 4.968436 7.923021 9.064574 4.532109 6.324444 26 C 5.196108 2.367273 3.612935 2.342014 2.887896 27 C 6.352440 3.616700 2.342121 2.627631 3.656513 28 C 7.499001 4.070732 1.339461 4.009259 4.610980 29 C 7.723535 3.611985 2.343712 4.918387 4.958581 30 C 6.809032 2.344340 3.599315 4.772158 4.416189 31 C 5.508465 1.358186 4.052408 3.662861 3.382543 32 H 8.245917 6.284477 6.279733 4.899077 3.110434 33 H 6.276697 2.707041 5.706321 4.608122 2.128161 34 H 4.198875 4.761282 5.713483 0.969119 3.361267 35 H 2.833449 2.346314 6.086073 3.345493 4.031551 36 H 2.447652 7.109456 10.562905 6.080037 6.841004 37 H 4.415206 8.577315 11.375602 6.623594 7.382754 38 H 6.760814 10.660608 12.741913 8.029910 8.952699 39 H 7.103611 9.694505 9.900806 5.846867 7.722045 40 H 4.904707 7.334318 8.065369 3.682709 5.836882 41 H 6.510431 4.498883 2.587479 2.230358 3.894632 42 H 8.747240 4.499481 2.580169 5.956852 5.918909 43 H 7.236552 2.554084 4.496843 5.736533 5.077270 44 H 3.719155 2.312932 6.376097 3.345704 2.054690 45 H 3.612804 3.890827 6.708401 2.588781 2.049053 46 H 4.228101 4.800590 5.422443 2.540389 5.189302 47 H 3.536861 4.578666 6.415355 3.889748 5.936379 48 H 4.640890 3.726990 4.690213 3.248681 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789165 6.651576 0.000000 9 N 9.721722 11.942471 7.610705 0.000000 10 C 1.318245 1.356454 6.091770 10.757580 0.000000 11 C 2.203851 1.314115 5.746165 11.695588 2.078487 12 C 2.430450 3.584108 3.283106 9.918472 3.457620 13 C 3.221845 4.405797 2.963318 9.986805 4.230463 14 C 4.648975 5.823607 2.467781 10.018829 5.719009 15 C 5.703296 6.883004 3.142087 10.299139 6.731294 16 C 4.935974 6.455215 1.300120 8.868126 6.158530 17 C 6.394574 8.085768 2.300853 7.743567 7.658974 18 C 5.661606 7.580927 1.375931 6.846026 6.970904 19 C 8.792098 11.025211 6.468955 1.158634 9.884899 20 C 6.125203 8.232589 2.455165 5.380107 7.419470 21 C 7.069028 9.143599 3.722329 4.820157 8.319644 22 C 7.816419 9.966065 4.862432 3.501061 9.016399 23 C 7.734715 9.966841 5.073005 2.586768 8.902568 24 C 6.876911 9.133826 4.233120 3.505124 8.061404 25 C 6.021286 8.234979 2.855526 4.824523 7.281149 26 C 3.702401 4.172078 4.422302 11.350019 4.319118 27 C 4.082566 4.502904 5.190486 11.583480 4.515750 28 C 5.068584 4.942447 6.532406 12.913172 5.204859 29 C 5.672071 5.102351 7.190798 13.960969 5.690910 30 C 5.400595 4.801290 6.662737 13.776248 5.528810 31 C 4.468187 4.327006 5.338328 12.531549 4.866861 32 H 2.092486 2.143153 6.809880 10.745509 1.076927 33 H 3.226183 2.143895 6.093660 12.474182 3.137061 34 H 3.386236 5.292492 2.029897 8.173753 4.614623 35 H 5.083475 5.901758 3.315726 10.920563 6.032929 36 H 7.280685 8.951961 3.338923 7.695927 8.525974 37 H 7.417272 9.360902 4.060845 5.622469 8.649434 38 H 8.652847 10.755626 5.819697 3.476952 9.817740 39 H 7.105119 9.360096 4.870886 3.484914 8.220661 40 H 5.547954 7.729011 2.501252 5.639041 6.798075 41 H 3.997213 4.827246 4.948760 10.816045 4.534248 42 H 6.587796 5.791741 8.259889 14.972122 6.464742 43 H 6.157796 5.301266 7.411720 14.657557 6.202019 44 H 3.273982 3.914146 3.771804 10.651476 4.104318 45 H 2.579391 4.189951 2.672811 8.938224 3.785602 46 H 5.611710 7.032355 2.938104 9.551417 6.684053 47 H 6.658601 7.847837 3.447482 10.482978 7.723562 48 H 5.917154 6.798899 4.142326 11.246173 6.789022 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531727 1.561680 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498937 2.477774 17 C 7.071922 4.645325 4.779246 3.903468 4.685976 18 C 6.696428 4.258337 4.247304 3.658530 4.333344 19 C 10.704256 8.841620 8.905058 8.891497 9.204076 20 C 7.523766 5.235917 5.261355 4.916232 5.447540 21 C 8.466681 6.264486 6.496408 6.126551 6.741817 22 C 9.421367 7.344401 7.562092 7.319314 7.844902 23 C 9.536812 7.549555 7.604734 7.516075 7.880244 24 C 8.707903 6.719756 6.581237 6.570252 6.810112 25 C 7.670293 5.523564 5.328727 5.212405 5.507984 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943418 3.625350 2.523350 3.559702 3.579294 28 C 4.531429 4.763604 3.792511 4.700383 4.584065 29 C 4.582509 5.102002 4.331937 5.070116 5.086044 30 C 3.997521 4.386580 3.831889 4.401465 4.703011 31 C 3.290447 3.087008 2.547868 3.127864 3.706356 32 H 3.117407 4.442468 5.132792 6.640831 7.573796 33 H 1.077581 2.830805 3.658674 4.710733 5.873551 34 H 4.603842 2.599570 1.920295 2.527234 3.068568 35 H 4.668594 2.762351 2.159362 1.090497 2.156212 36 H 7.948893 5.591263 5.831107 4.937208 5.689537 37 H 8.607058 6.406926 6.778223 6.291641 7.028668 38 H 10.224487 8.199131 8.518515 8.249809 8.826496 39 H 9.038663 7.190322 6.928533 7.044338 7.142361 40 H 7.165398 5.052532 4.618480 4.582893 4.722871 41 H 4.418947 3.873270 2.715411 3.788723 3.673365 42 H 5.406027 6.148923 5.411201 6.114230 6.043618 43 H 4.481826 5.046265 4.675635 5.087273 5.452007 44 H 2.665274 1.087374 2.178346 2.673549 4.141055 45 H 3.283887 1.087797 2.157247 2.833813 4.199327 46 H 6.142460 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500070 2.167306 1.088796 48 H 5.807268 4.235994 2.801834 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022228 2.496052 3.710363 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306992 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193557 5.732097 10.294078 6.750918 27 C 4.835446 7.200590 6.552167 10.588688 7.394053 28 C 6.077622 8.476372 7.895283 11.935718 8.770102 29 C 6.520180 8.906954 8.515510 12.945047 9.535679 30 C 5.821421 8.120837 7.908250 12.713390 9.053192 31 C 4.491695 6.768295 6.556202 11.450781 7.717603 32 H 7.019728 8.422466 7.637395 9.956727 7.914731 33 H 5.498908 7.237813 7.041696 11.446365 8.022501 34 H 2.529524 4.276036 3.264163 7.120493 3.851951 35 H 2.116087 4.252485 4.323020 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731866 2.718730 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756429 4.016532 2.671388 4.586374 2.141196 41 H 4.860432 7.124753 6.299122 9.863625 6.960385 42 H 7.577932 9.966658 9.588024 13.970046 10.605073 43 H 6.461998 8.660899 8.591090 13.577657 9.806503 44 H 3.060617 4.679173 4.609133 9.551280 5.750789 45 H 2.612795 3.914380 3.434868 7.857994 4.297228 46 H 2.746478 4.795082 4.156552 8.493009 5.033084 47 H 2.700464 4.527342 4.398592 9.380583 5.563008 48 H 3.426836 5.714413 5.382093 10.168009 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006719 9.053886 9.029216 7.937264 6.724689 27 C 8.714697 9.636468 9.416519 8.208716 7.112200 28 C 10.091511 11.018846 10.782764 9.556893 8.479008 29 C 10.813081 11.837582 11.731423 10.566277 9.411065 30 C 10.258624 11.376337 11.430809 10.364251 9.128768 31 C 8.899552 10.035877 10.144043 9.126352 7.864617 32 H 8.766213 9.322827 9.097474 8.272123 7.647442 33 H 8.957877 10.007936 10.220197 9.410076 8.289032 34 H 5.171738 6.047483 5.879178 4.757094 3.587604 35 H 6.790271 8.055140 8.380815 7.520632 6.149030 36 H 2.920027 4.238647 5.259848 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304936 9.114510 8.760835 7.496310 6.497339 42 H 11.888733 12.904880 12.773579 11.589031 10.452533 43 H 10.959299 12.127319 12.268063 11.252486 9.987170 44 H 6.678122 7.855382 8.218790 7.485598 6.241782 45 H 5.251062 6.310037 6.565201 5.828763 4.665919 46 H 6.391700 7.365630 7.231937 6.067395 4.845292 47 H 6.770585 7.910644 8.043887 7.063534 5.760942 48 H 7.795470 8.883882 8.868131 7.746131 6.474173 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219411 5.217201 5.837713 6.421926 6.417067 33 H 3.299352 4.156638 4.572550 4.310206 3.475508 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703268 3.936447 4.873791 4.939439 4.025439 36 H 7.237583 8.269568 9.538231 9.933410 9.099129 37 H 8.289504 9.135562 10.493397 11.097887 10.419955 38 H 10.022311 10.652034 12.034722 12.820194 12.310166 39 H 8.176294 8.266915 9.568596 10.673195 10.610429 40 H 5.921106 6.188402 7.535816 8.523245 8.337650 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168975 5.145561 5.204559 4.236076 45 H 3.446106 4.434942 5.672226 6.126195 5.453391 46 H 3.356480 3.618674 4.725460 5.487674 5.321956 47 H 3.999977 4.622963 5.535494 5.919131 5.450319 48 H 2.664987 3.048436 3.806708 4.220467 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842021 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418747 5.252817 5.157678 0.000000 35 H 2.790454 7.032585 4.431223 3.528521 0.000000 36 H 7.750782 9.266392 8.091047 5.310261 5.194024 37 H 9.043793 9.166876 9.002303 5.702557 6.803444 38 H 10.955897 10.101531 10.795752 7.067895 8.924630 39 H 9.443336 8.329727 9.800527 5.026522 8.055899 40 H 7.130445 7.186675 7.784764 2.795179 5.600136 41 H 3.357011 5.088615 4.841909 3.145996 4.416491 42 H 3.376704 7.120426 5.082404 6.901673 5.937983 43 H 2.127786 7.110589 3.742441 6.533515 4.513870 44 H 2.948579 5.147011 2.581324 3.520627 2.464786 45 H 4.132132 4.646100 3.732570 2.361634 3.245274 46 H 4.347503 7.416416 6.336810 2.607519 3.053049 47 H 4.501469 8.586354 6.694001 3.903175 2.518047 48 H 3.199104 7.636117 5.733033 3.698604 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281169 4.940366 4.283843 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198206 8.838697 10.154471 7.450104 5.522667 42 H 10.988248 12.176648 13.891996 11.657941 9.545077 43 H 9.585848 11.034338 13.026402 11.553244 9.242460 44 H 5.546348 6.652821 8.645537 8.045799 5.849794 45 H 4.817969 5.401879 7.141779 6.379182 4.346127 46 H 5.810459 6.836009 8.392487 6.285614 3.953926 47 H 5.427324 6.972957 8.846549 7.466393 5.083470 48 H 6.717023 8.086100 9.876455 7.999757 5.623568 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213784 4.689130 0.000000 45 H 4.473069 7.183199 6.118078 1.769820 0.000000 46 H 3.387627 6.440853 6.183996 4.647813 4.310883 47 H 4.739939 6.824275 6.074692 4.784558 4.893270 48 H 3.332809 5.111112 4.706334 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114877936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716852142 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000008 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000286 -0.000001637 -0.000001575 2 9 0.000000159 -0.000000620 -0.000000739 3 9 0.000002494 0.000001677 0.000001006 4 8 0.000000495 0.000000331 0.000000768 5 7 -0.000001090 0.000000521 0.000000671 6 7 -0.000001314 0.000001001 0.000001310 7 7 -0.000001590 0.000001258 0.000001497 8 7 -0.000000143 -0.000000352 -0.000000751 9 7 -0.000001188 0.000000465 0.000000956 10 6 -0.000001095 0.000001004 0.000002010 11 6 -0.000001301 0.000000266 0.000001050 12 6 -0.000000674 -0.000000124 0.000000235 13 6 0.000000304 0.000000138 -0.000000323 14 6 0.000000605 -0.000000542 -0.000000756 15 6 0.000001681 -0.000000320 -0.000000881 16 6 0.000000397 -0.000001035 -0.000001045 17 6 -0.000000816 -0.000001540 -0.000001373 18 6 -0.000000541 -0.000000864 -0.000000788 19 6 -0.000001261 0.000000313 0.000000468 20 6 -0.000000621 -0.000000548 -0.000000461 21 6 -0.000001273 -0.000000900 -0.000000489 22 6 -0.000001474 -0.000000650 -0.000000228 23 6 -0.000000847 -0.000000086 0.000000379 24 6 -0.000000249 0.000000245 0.000000425 25 6 -0.000000194 -0.000000055 -0.000000038 26 6 0.000000815 0.000000314 0.000000098 27 6 0.000001309 0.000000956 0.000000738 28 6 0.000001860 0.000001103 0.000000636 29 6 0.000001645 0.000000846 0.000000265 30 6 0.000001009 0.000000258 0.000000004 31 6 0.000000689 -0.000000030 -0.000000226 32 1 -0.000001373 0.000001772 0.000002366 33 1 -0.000001075 0.000000149 0.000000516 34 1 0.000000548 0.000000347 0.000000019 35 1 0.000000495 -0.000000920 -0.000001125 36 1 -0.000001119 -0.000001913 -0.000001703 37 1 -0.000001739 -0.000001413 -0.000000954 38 1 -0.000001979 -0.000000883 -0.000000373 39 1 0.000000104 0.000000754 0.000000753 40 1 0.000000391 0.000000250 0.000000147 41 1 0.000001547 0.000001211 0.000000792 42 1 0.000002046 0.000001025 0.000000406 43 1 0.000000915 -0.000000023 -0.000000407 44 1 -0.000000868 -0.000000457 -0.000000318 45 1 -0.000001042 -0.000000162 0.000000153 46 1 0.000001791 -0.000000059 -0.000000660 47 1 0.000001835 -0.000000845 -0.000001533 48 1 0.000002019 -0.000000226 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002494 RMS 0.000000997 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 0.000000060 Search for a local minimum. Step number 101 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 92 93 94 95 96 97 98 99 100 101 DE= -7.28D-12 DEPred=-5.70D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 1 Eigenvalues --- 0.00006 0.00205 0.00389 0.00445 0.00571 Eigenvalues --- 0.00606 0.00738 0.00949 0.01135 0.01304 Eigenvalues --- 0.01611 0.01665 0.01767 0.01863 0.02002 Eigenvalues --- 0.02106 0.02135 0.02147 0.02156 0.02178 Eigenvalues --- 0.02189 0.02208 0.02236 0.02239 0.02293 Eigenvalues --- 0.02302 0.02350 0.02464 0.02498 0.02568 Eigenvalues --- 0.02801 0.03242 0.03581 0.04139 0.04519 Eigenvalues --- 0.04647 0.04794 0.05026 0.05313 0.05435 Eigenvalues --- 0.05586 0.05678 0.05828 0.06367 0.06389 Eigenvalues --- 0.07570 0.08392 0.08713 0.08965 0.11634 Eigenvalues --- 0.13053 0.13340 0.13893 0.14886 0.15009 Eigenvalues --- 0.15102 0.15664 0.15763 0.15870 0.15915 Eigenvalues --- 0.15989 0.16031 0.16089 0.16591 0.16702 Eigenvalues --- 0.17213 0.17880 0.18587 0.19643 0.20912 Eigenvalues --- 0.21462 0.22032 0.22110 0.22667 0.22741 Eigenvalues --- 0.23027 0.23177 0.23973 0.24230 0.24557 Eigenvalues --- 0.24910 0.25344 0.25450 0.26123 0.26614 Eigenvalues --- 0.27276 0.28203 0.28689 0.30415 0.30908 Eigenvalues --- 0.31298 0.33869 0.34207 0.35694 0.36138 Eigenvalues --- 0.36730 0.38035 0.38412 0.40580 0.41276 Eigenvalues --- 0.42414 0.43398 0.44013 0.44961 0.45326 Eigenvalues --- 0.45816 0.46046 0.46608 0.47444 0.47529 Eigenvalues --- 0.47942 0.48323 0.48555 0.49406 0.49640 Eigenvalues --- 0.50074 0.50572 0.51062 0.52666 0.52999 Eigenvalues --- 0.53880 0.54481 0.55073 0.58642 0.59390 Eigenvalues --- 0.61070 0.62025 0.62483 0.62606 0.63941 Eigenvalues --- 0.64787 0.65913 0.66885 0.68480 0.74352 Eigenvalues --- 0.75747 0.78171 1.37728 Eigenvalue 1 is 5.61D-05 Eigenvector: D57 D58 D59 D60 D61 1 0.26738 0.26636 0.26379 0.24735 0.24633 D62 D54 D55 D56 D65 1 0.24375 0.23824 0.23722 0.23464 -0.22363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.20665513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 -0.00000 0.00000 -0.00001 -0.00001 2.54716 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00001 -0.00001 2.71737 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56332 R12 2.48332 0.00000 0.00000 0.00001 0.00001 2.48333 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00001 -0.00001 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00001 0.00001 2.03634 R18 2.92365 0.00000 0.00000 -0.00001 -0.00001 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00001 0.00001 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06075 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64013 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04338 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04089 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56067 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00001 -0.00001 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00001 0.00001 1.78093 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00001 0.00001 2.11952 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00001 -0.00001 2.21824 A15 1.97405 -0.00000 0.00000 -0.00001 -0.00001 1.97404 A16 1.88671 -0.00000 0.00000 0.00001 0.00001 1.88672 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 0.00000 0.00000 -0.00001 -0.00001 1.92718 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86252 A24 1.90328 -0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 -0.00001 -0.00001 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 -0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 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2.09839 A59 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10061 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13657 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 -0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 0.00000 0.00001 0.00001 3.14443 A85 3.14250 0.00000 0.00000 0.00001 0.00001 3.14251 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 0.00000 0.00000 0.00005 0.00005 3.13550 D3 0.00628 0.00000 0.00000 0.00001 0.00001 0.00630 D4 -3.10944 0.00000 0.00000 -0.00001 -0.00001 -3.10945 D5 1.14841 -0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95341 0.00000 0.00000 0.00000 0.00000 -0.95341 D7 -3.03070 0.00000 0.00000 0.00000 0.00000 -3.03070 D8 0.00644 -0.00000 0.00000 0.00001 0.00001 0.00645 D9 3.07642 -0.00000 0.00000 -0.00003 -0.00003 3.07639 D10 -0.00874 -0.00000 0.00000 -0.00001 -0.00001 -0.00875 D11 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 -0.00000 0.00000 0.00003 0.00003 -3.07209 D13 0.07871 -0.00000 0.00000 0.00004 0.00004 0.07875 D14 -1.41113 -0.00000 0.00000 0.00001 0.00001 -1.41112 D15 2.73448 0.00000 0.00000 0.00001 0.00001 2.73449 D16 0.68389 0.00000 0.00000 0.00001 0.00001 0.68390 D17 1.64417 -0.00000 0.00000 -0.00003 -0.00003 1.64414 D18 -0.49341 0.00000 0.00000 -0.00003 -0.00003 -0.49344 D19 -2.54400 0.00000 0.00000 -0.00004 -0.00004 -2.54403 D20 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D21 3.13088 0.00000 0.00000 -0.00001 -0.00001 3.13087 D22 -0.00265 -0.00000 0.00000 -0.00001 -0.00001 -0.00266 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00668 0.00000 0.00000 0.00001 0.00001 0.00669 D25 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 0.00000 0.00000 -0.00001 -0.00001 -0.00522 D27 -3.14126 -0.00000 0.00000 -0.00006 -0.00006 -3.14132 D28 0.01033 -0.00000 0.00000 0.00002 0.00002 0.01035 D29 3.14081 -0.00000 0.00000 0.00003 0.00003 3.14084 D30 1.20655 0.00000 0.00000 -0.00000 -0.00000 1.20655 D31 -2.96044 0.00000 0.00000 -0.00001 -0.00001 -2.96045 D32 -0.85144 -0.00000 0.00000 -0.00001 -0.00001 -0.85145 D33 -2.96093 -0.00000 0.00000 0.00000 0.00000 -2.96093 D34 -0.84474 -0.00000 0.00000 -0.00000 -0.00000 -0.84474 D35 1.26426 -0.00000 0.00000 -0.00000 -0.00000 1.26426 D36 -0.87818 0.00000 0.00000 0.00000 0.00000 -0.87818 D37 1.23801 0.00000 0.00000 -0.00000 -0.00000 1.23800 D38 -2.93618 -0.00000 0.00000 -0.00000 -0.00000 -2.93618 D39 -0.96035 0.00000 0.00000 0.00001 0.00001 -0.96034 D40 1.16495 0.00000 0.00000 0.00001 0.00001 1.16496 D41 -3.05618 0.00000 0.00000 0.00001 0.00001 -3.05617 D42 -3.07239 -0.00000 0.00000 0.00001 0.00001 -3.07238 D43 -0.94709 -0.00000 0.00000 0.00001 0.00001 -0.94708 D44 1.11497 -0.00000 0.00000 0.00001 0.00001 1.11498 D45 1.08631 0.00000 0.00000 0.00001 0.00001 1.08633 D46 -3.07157 0.00000 0.00000 0.00001 0.00001 -3.07156 D47 -1.00951 0.00000 0.00000 0.00001 0.00001 -1.00950 D48 0.06410 -0.00000 0.00000 0.00000 0.00000 0.06410 D49 -3.07967 -0.00000 0.00000 0.00002 0.00002 -3.07965 D50 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 D51 -0.98686 0.00000 0.00000 0.00002 0.00002 -0.98684 D52 -2.02272 -0.00000 0.00000 0.00001 0.00001 -2.02272 D53 1.11669 -0.00000 0.00000 0.00002 0.00002 1.11671 D54 1.01117 0.00000 0.00000 0.00007 0.00007 1.01123 D55 3.10837 0.00000 0.00000 0.00007 0.00007 3.10843 D56 -1.07534 0.00000 0.00000 0.00006 0.00006 -1.07528 D57 -1.11555 0.00000 0.00000 0.00007 0.00007 -1.11547 D58 0.98165 0.00000 0.00000 0.00007 0.00007 0.98172 D59 3.08112 -0.00000 0.00000 0.00007 0.00007 3.08120 D60 3.08635 0.00000 0.00000 0.00007 0.00007 3.08642 D61 -1.09964 0.00000 0.00000 0.00007 0.00007 -1.09957 D62 0.99984 0.00000 0.00000 0.00007 0.00007 0.99990 D63 2.30277 -0.00000 0.00000 -0.00006 -0.00006 2.30271 D64 -0.84486 -0.00000 0.00000 -0.00001 -0.00001 -0.84487 D65 -1.84243 -0.00000 0.00000 -0.00007 -0.00007 -1.84250 D66 1.29312 -0.00000 0.00000 -0.00001 -0.00001 1.29311 D67 0.25040 -0.00000 0.00000 -0.00006 -0.00006 0.25034 D68 -2.89723 -0.00000 0.00000 -0.00001 -0.00001 -2.89724 D69 -0.01062 -0.00000 0.00000 -0.00002 -0.00002 -0.01064 D70 -3.14018 0.00000 0.00000 -0.00003 -0.00003 -3.14021 D71 3.10263 0.00000 0.00000 0.00001 0.00001 3.10263 D72 -0.02694 0.00000 0.00000 -0.00001 -0.00001 -0.02694 D73 2.88012 0.00000 0.00000 -0.00002 -0.00002 2.88010 D74 -0.26208 -0.00000 0.00000 -0.00001 -0.00001 -0.26209 D75 -0.27410 -0.00000 0.00000 -0.00001 -0.00001 -0.27410 D76 2.86689 -0.00000 0.00000 -0.00000 -0.00000 2.86689 D77 3.13005 -0.00000 0.00000 0.00002 0.00002 3.13007 D78 -0.03216 0.00000 0.00000 0.00002 0.00002 -0.03214 D79 -0.01094 0.00000 0.00000 0.00001 0.00001 -0.01093 D80 3.11003 0.00000 0.00000 0.00001 0.00001 3.11005 D81 -3.13320 0.00000 0.00000 -0.00001 -0.00001 -3.13321 D82 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00073 D83 0.00780 -0.00000 0.00000 -0.00001 -0.00001 0.00779 D84 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D85 0.00616 0.00000 0.00000 -0.00001 -0.00001 0.00615 D86 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13793 D87 -3.11500 -0.00000 0.00000 -0.00001 -0.00001 -3.11501 D88 0.01678 -0.00000 0.00000 -0.00001 -0.00001 0.01677 D89 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D90 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D91 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D92 -3.12998 -0.00000 0.00000 -0.00000 -0.00000 -3.12999 D93 3.13923 0.00000 0.00000 0.00001 0.00001 3.13924 D94 0.00003 -0.00000 0.00000 0.00001 0.00001 0.00003 D95 -0.00497 0.00000 0.00000 0.00001 0.00001 -0.00497 D96 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D97 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 -0.00000 0.00000 -0.00001 -0.00001 -3.13379 D99 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D100 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13457 -0.00000 0.00000 0.00002 0.00002 3.13458 D102 -0.01706 -0.00000 0.00000 0.00001 0.00001 -0.01705 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12659 D105 0.03258 0.00000 0.00000 -0.00001 -0.00001 0.03258 D106 -3.13462 0.00000 0.00000 -0.00002 -0.00002 -3.13464 D107 -3.11112 -0.00000 0.00000 0.00001 0.00001 -3.11111 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13191 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00297 D121 3.11709 0.00000 0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01926 D124 -3.13552 -0.00000 0.00000 0.00001 0.00001 -3.13551 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-8.455220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064252 6.675654 2 9 0 -1.752076 11.004215 3.035910 3 9 0 2.296312 9.258886 -0.100032 4 8 0 1.182279 8.323060 4.443743 5 7 0 1.088856 11.261475 5.002196 6 7 0 2.345362 11.046931 5.440372 7 7 0 2.230204 12.965877 4.247795 8 7 0 -0.469199 7.321187 6.504759 9 7 0 3.560818 4.032039 12.060231 10 6 0 2.985826 12.095650 4.963130 11 6 0 1.043378 12.403268 4.290541 12 6 0 0.041185 10.303076 5.229398 13 6 0 0.060685 9.131405 4.219246 14 6 0 -1.251258 8.299335 4.378364 15 6 0 -1.236369 7.070941 3.468064 16 6 0 -1.416667 7.872458 5.805678 17 6 0 -2.172760 7.350927 8.051019 18 6 0 -0.872592 7.022469 7.785860 19 6 0 2.813086 4.542710 11.337356 20 6 0 0.073904 6.393684 8.712155 21 6 0 -0.174335 6.353398 10.086955 22 6 0 0.717580 5.746559 10.949451 23 6 0 1.888275 5.170196 10.448223 24 6 0 2.150187 5.213585 9.076945 25 6 0 1.249483 5.820062 8.221383 26 6 0 0.169068 9.642180 2.794998 27 6 0 1.207079 9.217019 1.972973 28 6 0 1.289284 9.684091 0.674080 29 6 0 0.369487 10.570479 0.145015 30 6 0 -0.666686 11.007126 0.957967 31 6 0 -0.744667 10.537933 2.253366 32 1 0 4.037247 12.242090 5.144357 33 1 0 0.133775 12.770050 3.844130 34 1 0 1.064391 7.914878 5.314759 35 1 0 -2.087838 8.945159 4.109601 36 1 0 -2.732559 7.191902 8.956064 37 1 0 -1.064024 6.817275 10.490064 38 1 0 0.522218 5.721335 12.011696 39 1 0 3.056730 4.769650 8.691775 40 1 0 1.444407 5.849595 7.159607 41 1 0 1.945695 8.532841 2.358621 42 1 0 0.472480 10.911683 -0.874094 43 1 0 -1.409188 11.707244 0.604546 44 1 0 -0.911018 10.826096 5.183087 45 1 0 0.174111 9.900960 6.231364 46 1 0 -0.369893 6.454927 3.699060 47 1 0 -2.138655 6.477991 3.608662 48 1 0 -1.177969 7.372862 2.423865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818750 0.000000 3 F 8.625005 5.410153 0.000000 4 O 4.664145 4.216755 4.771030 0.000000 5 N 5.382711 3.464587 5.612579 2.992470 0.000000 6 N 6.163488 4.751028 5.821992 3.124981 1.347900 7 N 7.502716 4.601667 5.713996 4.763643 2.185586 8 N 2.552346 5.219519 7.417951 2.824698 4.495675 9 N 9.330552 12.580796 13.296273 9.059867 10.401499 10 C 7.340758 5.230022 5.844507 4.213666 2.072648 11 C 6.332891 3.368385 5.543836 4.085445 1.346185 12 C 3.972908 2.918694 5.880370 2.416570 1.437972 13 C 3.996003 2.862483 4.865228 1.400640 2.491454 14 C 2.840364 3.060944 5.793273 2.434530 3.826170 15 C 3.749617 3.990408 5.477066 2.893028 5.031979 16 C 1.734583 4.194284 7.112369 2.968573 4.290532 17 C 1.713662 6.218907 9.489602 5.021331 5.935136 18 C 2.539399 6.260177 8.788106 4.133253 5.437392 19 C 8.174915 11.467596 12.382375 8.029476 9.394095 20 C 3.976431 7.537305 9.529067 4.813557 6.203976 21 C 4.692603 8.592823 10.877529 6.129095 7.179112 22 C 6.063013 9.816633 11.701278 7.012742 8.119236 23 C 6.751542 10.110901 11.320316 6.818560 8.209870 24 C 6.280717 9.233264 10.030090 5.663236 7.369326 25 C 4.968440 7.923000 9.064618 4.532117 6.324392 26 C 5.196079 2.367272 3.612932 2.342014 2.887879 27 C 6.352422 3.616698 2.342121 2.627638 3.656497 28 C 7.498985 4.070730 1.339461 4.009266 4.610954 29 C 7.723515 3.611985 2.343711 4.918393 4.958546 30 C 6.809001 2.344339 3.599314 4.772160 4.416153 31 C 5.508427 1.358186 4.052406 3.662859 3.382512 32 H 8.245847 6.284437 6.279647 4.899031 3.110438 33 H 6.276640 2.706996 5.706247 4.608103 2.128167 34 H 4.198858 4.761265 5.713488 0.969113 3.361251 35 H 2.833439 2.346329 6.086067 3.345492 4.031554 36 H 2.447653 7.109382 10.562900 6.080010 6.840886 37 H 4.415186 8.577196 11.375564 6.623539 7.382581 38 H 6.760801 10.660487 12.741885 8.029855 8.952504 39 H 7.103616 9.694495 9.900876 5.846885 7.722001 40 H 4.904718 7.334337 8.065443 3.682752 5.836890 41 H 6.510422 4.498881 2.587478 2.230369 3.894625 42 H 8.747224 4.499482 2.580169 5.956859 5.918872 43 H 7.236518 2.554086 4.496846 5.736535 5.077230 44 H 3.719073 2.312893 6.376085 3.345700 2.054695 45 H 3.612729 3.890796 6.708396 2.588776 2.049052 46 H 4.228097 4.800648 5.422539 2.540415 5.189317 47 H 3.536940 4.578667 6.415350 3.889761 5.936369 48 H 4.640944 3.727053 4.690178 3.248623 5.187254 6 7 8 9 10 6 N 0.000000 7 N 2.262268 0.000000 8 N 4.789138 6.651556 0.000000 9 N 9.721552 11.942284 7.610702 0.000000 10 C 1.318243 1.356453 6.091741 10.757382 0.000000 11 C 2.203843 1.314120 5.746147 11.695429 2.078488 12 C 2.430444 3.584112 3.283093 9.918366 3.457619 13 C 3.221822 4.405770 2.963315 9.986766 4.230433 14 C 4.648959 5.823594 2.467782 10.018830 5.718990 15 C 5.703271 6.882978 3.142084 10.299187 6.731260 16 C 4.935948 6.455198 1.300119 8.868123 6.158505 17 C 6.394478 8.085683 2.300853 7.743559 7.658881 18 C 5.661523 7.580855 1.375928 6.846023 6.970822 19 C 8.791933 11.025034 6.468951 1.158635 9.884710 20 C 6.125095 8.232489 2.455162 5.380106 7.419359 21 C 7.068865 9.143439 3.722322 4.820155 8.319475 22 C 7.816238 9.965882 4.862426 3.501058 9.016205 23 C 7.734566 9.966688 5.073003 2.586768 8.902403 24 C 6.876822 9.133736 4.233121 3.505128 8.061301 25 C 6.021223 8.234919 2.855529 4.824525 7.281078 26 C 3.702375 4.172033 4.422298 11.349986 4.319078 27 C 4.082539 4.502837 5.190489 11.583474 4.515694 28 C 5.068547 4.942356 6.532411 12.913170 5.204788 29 C 5.672028 5.102255 7.190803 13.960951 5.690836 30 C 5.400552 4.801213 6.662736 13.776206 5.528748 31 C 4.468150 4.326953 5.338322 12.531498 4.866814 32 H 2.092488 2.143151 6.809849 10.745289 1.076928 33 H 3.226181 2.143900 6.093655 12.474043 3.137064 34 H 3.386211 5.292460 2.029894 8.173736 4.614587 35 H 5.083469 5.901759 3.315729 10.920557 6.032924 36 H 7.280565 8.951850 3.338924 7.695919 8.525855 37 H 7.417094 9.360725 4.060837 5.622466 8.649250 38 H 8.652637 10.755407 5.819690 3.476947 9.817512 39 H 7.105063 9.360034 4.870889 3.484920 8.220589 40 H 5.547954 7.729011 2.501260 5.639043 6.798065 41 H 3.997196 4.827187 4.948766 10.816056 4.534197 42 H 6.587750 5.791636 8.259896 14.972109 6.464663 43 H 6.157749 5.301189 7.411720 14.657504 6.201957 44 H 3.273984 3.914168 3.771791 10.651367 4.104332 45 H 2.579389 4.189962 2.672792 8.938104 3.785608 46 H 5.611709 7.032360 2.938064 9.551442 6.684047 47 H 6.658587 7.847808 3.447527 10.483115 7.723534 48 H 5.917091 6.798838 4.142309 11.246188 6.788946 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.416996 1.547127 0.000000 14 C 4.702695 2.531729 1.561683 0.000000 15 C 5.857255 3.896299 2.547968 1.528993 0.000000 16 C 5.373612 2.892289 2.506847 1.498936 2.477777 17 C 7.071838 4.645243 4.779211 3.903465 4.686011 18 C 6.696357 4.258271 4.247276 3.658525 4.333365 19 C 10.704104 8.841516 8.905016 8.891496 9.204119 20 C 7.523673 5.235840 5.261323 4.916229 5.447567 21 C 8.466533 6.264365 6.496350 6.126536 6.741847 22 C 9.421201 7.344275 7.562034 7.319302 7.844939 23 C 9.536678 7.549459 7.604697 7.516074 7.880283 24 C 8.707826 6.719704 6.581228 6.570262 6.810146 25 C 7.670242 5.523529 5.328727 5.212417 5.508013 26 C 3.259551 2.525755 1.516945 2.515474 3.006584 27 C 3.943362 3.625346 2.523349 3.559701 3.579300 28 C 4.531355 4.763592 3.792508 4.700385 4.584084 29 C 4.582427 5.101984 4.331935 5.070124 5.086079 30 C 3.997447 4.386558 3.831884 4.401474 4.703050 31 C 3.290390 3.086987 2.547862 3.127871 3.706386 32 H 3.117408 4.442467 5.132761 6.640809 7.573756 33 H 1.077585 2.830812 3.658660 4.710734 5.873548 34 H 4.603815 2.599563 1.920290 2.527227 3.068552 35 H 4.668594 2.762358 2.159366 1.090499 2.156215 36 H 7.948783 5.591164 5.831066 4.937206 5.689584 37 H 8.606890 6.406786 6.778150 6.291617 7.028694 38 H 10.224289 8.198983 8.518443 8.249792 8.826535 39 H 9.038616 7.190297 6.928543 7.044356 7.142395 40 H 7.165403 5.052548 4.618516 4.582920 4.722896 41 H 4.418903 3.873274 2.715413 3.788720 3.673357 42 H 5.405941 6.148905 5.411199 6.114241 6.043658 43 H 4.481751 5.046239 4.675632 5.087287 5.452055 44 H 2.665291 1.087376 2.178342 2.673550 4.141057 45 H 3.283895 1.087797 2.157243 2.833812 4.199321 46 H 6.142471 4.161631 2.760349 2.154089 1.087940 47 H 6.760119 4.691457 3.500074 2.167304 1.088796 48 H 5.807225 4.235978 2.801809 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425949 0.000000 18 C 2.222526 1.366979 0.000000 19 C 7.718646 6.598845 5.687403 0.000000 20 C 3.585553 2.530003 1.466032 4.221481 0.000000 21 C 4.709593 3.022217 2.496048 3.710362 1.397612 22 C 5.960945 4.396473 3.763629 2.447625 2.416316 23 C 6.306987 5.195592 4.259281 1.428136 2.793348 24 C 5.522069 4.930378 3.751820 2.449279 2.415917 25 C 4.142019 3.752908 2.477633 3.712919 1.397099 26 C 3.835448 6.193526 5.732072 10.294042 6.750891 27 C 4.835443 7.200573 6.552155 10.588678 7.394044 28 C 6.077621 8.476357 7.895274 11.935712 8.770096 29 C 6.520182 8.906932 8.515495 12.945025 9.535664 30 C 5.821418 8.120803 7.908224 12.713347 9.053162 31 C 4.491688 6.768253 6.556169 11.450729 7.717566 32 H 7.019701 8.422372 7.637310 9.956519 7.914615 33 H 5.498904 7.237742 7.041640 11.446234 8.022425 34 H 2.529516 4.276015 3.264144 7.120472 3.851934 35 H 2.116089 4.252477 4.323013 9.779625 5.689170 36 H 3.481331 1.075998 2.203988 6.591127 2.927948 37 H 4.814690 2.731853 2.718726 4.574226 2.152968 38 H 6.848450 5.060182 4.636393 2.663076 3.397059 39 H 6.161839 5.866952 4.619031 2.666451 3.396344 40 H 3.756441 4.016530 2.671388 4.586373 2.141195 41 H 4.860431 7.124745 6.299118 9.863630 6.960388 42 H 7.577936 9.966640 9.588014 13.970031 10.605062 43 H 6.461997 8.660860 8.591061 13.577605 9.806468 44 H 3.060601 4.679084 4.609066 9.551174 5.750711 45 H 2.612777 3.914283 3.434786 7.857875 4.297133 46 H 2.746447 4.795070 4.156530 8.493027 5.033074 47 H 2.700497 4.527441 4.398677 9.380713 5.563108 48 H 3.426840 5.714452 5.382102 10.168019 6.486029 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778974 2.417168 1.396740 0.000000 25 C 2.406671 2.780410 2.406075 1.382414 0.000000 26 C 8.006663 9.053830 9.029184 7.937263 6.724696 27 C 8.714662 9.636435 9.416510 8.208737 7.112225 28 C 10.091477 11.018814 10.782760 9.556920 8.479038 29 C 10.813033 11.837535 11.731406 10.566295 9.411088 30 C 10.258558 11.376270 11.430771 10.364250 9.128775 31 C 8.899479 10.035803 10.143997 9.126341 7.864615 32 H 8.766037 9.322620 9.097295 8.272009 7.647363 33 H 8.957746 10.007789 10.220083 9.410017 8.288997 34 H 5.171703 6.047449 5.879159 4.757098 3.587614 35 H 6.790248 8.055120 8.380808 7.520639 6.149040 36 H 2.920019 4.238640 5.259842 5.269683 4.275320 37 H 1.081308 2.128752 3.380931 3.860036 3.390231 38 H 2.142270 1.080355 2.148096 3.394239 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382825 3.860287 3.387269 2.139817 1.079924 41 H 8.304917 9.114494 8.760841 7.496343 6.497373 42 H 11.888688 12.904836 12.773566 11.589055 10.452561 43 H 10.959225 12.127241 12.268017 11.252480 9.987174 44 H 6.677998 7.855253 8.218693 7.485545 6.241746 45 H 5.250923 6.309894 6.565089 5.828696 4.665869 46 H 6.391694 7.365634 7.231947 6.067403 4.845290 47 H 6.770698 7.910769 8.044010 7.063641 5.761037 48 H 7.795482 8.883895 8.868140 7.746133 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398944 1.382764 0.000000 29 C 2.815017 2.423808 1.382614 0.000000 30 C 2.436441 2.783112 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712959 2.384857 1.379956 32 H 5.219370 5.217143 5.837639 6.421851 6.417007 33 H 3.299317 4.156590 4.572478 4.310119 3.475424 34 H 3.183453 3.589355 4.971579 5.853321 5.616072 35 H 2.703266 3.936441 4.873785 4.939439 4.025441 36 H 7.237544 8.269548 9.538212 9.933382 9.099084 37 H 8.289430 9.135509 10.493342 11.097817 10.419865 38 H 10.022239 10.651986 12.034673 12.820127 12.310077 39 H 8.176315 8.266958 9.568648 10.673238 10.610453 40 H 5.921149 6.188461 7.535880 8.523304 8.337696 41 H 2.139500 1.078136 2.143345 3.396536 3.861146 42 H 3.894346 3.393716 2.137988 1.079634 2.159457 43 H 3.399038 3.862469 3.373386 2.160344 1.079991 44 H 2.875971 4.168968 5.145546 5.204537 4.236048 45 H 3.446100 4.434940 5.672217 6.126180 5.453371 46 H 3.356545 3.618753 4.725555 5.487776 5.322047 47 H 3.999966 4.622953 5.535487 5.919129 5.450315 48 H 2.664969 3.048389 3.806687 4.220490 3.951980 31 32 33 34 35 31 C 0.000000 32 H 5.841976 0.000000 33 H 2.878287 4.148063 0.000000 34 H 4.418737 5.252778 5.157663 0.000000 35 H 2.790457 7.032577 4.431233 3.528517 0.000000 36 H 7.750730 9.266272 8.090951 5.310238 5.194014 37 H 9.043699 9.166688 9.002149 5.702514 6.803410 38 H 10.955804 10.101289 10.795574 7.067853 8.924603 39 H 9.443348 8.329643 9.800496 5.026540 8.055915 40 H 7.130482 7.186658 7.784783 2.795223 5.600162 41 H 3.357011 5.088560 4.841873 3.146002 4.416484 42 H 3.376705 7.120343 5.082311 6.901674 5.937985 43 H 2.127788 7.110527 3.742352 6.533509 4.513877 44 H 2.948555 5.147025 2.581347 3.520621 2.464792 45 H 4.132113 4.646106 3.732585 2.361628 3.245280 46 H 4.347577 7.416402 6.336837 2.607511 3.053054 47 H 4.501462 8.586324 6.693981 3.903193 2.518023 48 H 3.199140 7.636029 5.733016 3.698544 2.478243 36 37 38 39 40 36 H 0.000000 37 H 2.297283 0.000000 38 H 4.700322 2.456138 0.000000 39 H 6.281164 4.940367 4.283845 0.000000 40 H 4.740896 4.280254 4.940612 2.472530 0.000000 41 H 8.198198 8.838662 10.154443 7.450158 5.522732 42 H 10.988224 12.176580 13.891932 11.657991 9.545142 43 H 9.585796 11.034238 13.026301 11.553264 9.242504 44 H 5.546237 6.652673 8.645384 8.045773 5.849806 45 H 4.817854 5.401723 7.141616 6.379142 4.346131 46 H 5.810458 6.835997 8.392493 6.285627 3.953922 47 H 5.427440 6.973066 8.846681 7.466492 5.083545 48 H 6.717078 8.086114 9.876472 7.999756 5.623563 41 42 43 44 45 41 H 0.000000 42 H 4.275476 0.000000 43 H 4.940532 2.521898 0.000000 44 H 4.625737 6.213761 4.689097 0.000000 45 H 4.473075 7.183183 6.118054 1.769821 0.000000 46 H 3.387691 6.440963 6.184091 4.647825 4.310876 47 H 4.739929 6.824276 6.074694 4.784551 4.893278 48 H 3.332730 5.111142 4.706405 4.428250 4.766178 46 47 48 46 H 0.000000 47 H 1.771221 0.000000 48 H 1.766837 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395176 0.0704349 0.0655760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3202186221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2804158597 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000083 -0.000000 0.000007 Rot= 1.000000 0.000000 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001342 -0.000003183 -0.000001501 2 9 -0.000000985 -0.000000913 -0.000001130 3 9 0.000002712 0.000001413 0.000000797 4 8 0.000001640 0.000002642 -0.000005055 5 7 0.000000471 0.000005723 -0.000002480 6 7 0.000002332 -0.000003223 0.000005103 7 7 -0.000007600 -0.000001685 0.000000475 8 7 0.000000796 0.000001188 -0.000001980 9 7 -0.000001935 0.000001155 -0.000000181 10 6 -0.000001441 0.000002216 0.000002230 11 6 -0.000000976 0.000005127 0.000000328 12 6 -0.000002569 -0.000000213 0.000001512 13 6 -0.000001580 -0.000003217 -0.000000703 14 6 0.000000765 -0.000000341 -0.000001592 15 6 0.000002071 0.000000007 -0.000000976 16 6 -0.000002071 0.000001089 -0.000001491 17 6 -0.000002932 0.000000682 -0.000001019 18 6 -0.000001692 -0.000002938 0.000001338 19 6 -0.000000346 -0.000000876 0.000002198 20 6 -0.000000789 -0.000001263 -0.000000346 21 6 -0.000001753 -0.000000692 0.000000927 22 6 -0.000001814 -0.000000942 0.000000242 23 6 -0.000001128 0.000000345 0.000000205 24 6 0.000000510 0.000000085 0.000000446 25 6 0.000000920 -0.000000229 -0.000000686 26 6 0.000000552 0.000001251 0.000000257 27 6 0.000001836 0.000000421 0.000000328 28 6 0.000001889 0.000001623 0.000000054 29 6 0.000001171 0.000000724 0.000000255 30 6 0.000000483 0.000001204 -0.000000528 31 6 0.000000822 0.000000171 -0.000001274 32 1 -0.000001751 0.000001122 0.000002563 33 1 0.000001334 -0.000000884 0.000001861 34 1 0.000000368 -0.000002268 0.000005228 35 1 0.000001436 -0.000001616 -0.000000821 36 1 -0.000000399 -0.000002235 -0.000002428 37 1 -0.000001001 -0.000001348 -0.000001203 38 1 -0.000001811 -0.000000977 -0.000001113 39 1 -0.000000241 0.000000967 0.000000882 40 1 0.000000290 0.000000251 -0.000000185 41 1 0.000001438 0.000001357 0.000000766 42 1 0.000002039 0.000000719 0.000001228 43 1 0.000002062 -0.000001267 0.000000113 44 1 0.000000927 -0.000000198 0.000000066 45 1 -0.000000797 0.000000229 0.000000162 46 1 0.000001420 0.000000253 -0.000001140 47 1 0.000002079 -0.000001006 -0.000001426 48 1 0.000001905 -0.000000447 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007600 RMS 0.000001797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005839 RMS 0.000000970 Search for a local minimum. Step number 102 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= 5.53D-10 DEPred=-8.46D-12 R=-6.55D+01 Trust test=-6.55D+01 RLast= 2.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00025 0.00236 0.00307 0.00316 0.00475 Eigenvalues --- 0.00639 0.00752 0.00955 0.01362 0.01405 Eigenvalues --- 0.01556 0.01693 0.01862 0.01898 0.02048 Eigenvalues --- 0.02088 0.02137 0.02151 0.02160 0.02175 Eigenvalues --- 0.02198 0.02205 0.02236 0.02246 0.02262 Eigenvalues --- 0.02296 0.02343 0.02397 0.02445 0.02521 Eigenvalues --- 0.02583 0.03430 0.03546 0.04259 0.04424 Eigenvalues --- 0.04769 0.04776 0.05213 0.05334 0.05565 Eigenvalues --- 0.05638 0.05666 0.05808 0.06482 0.06898 Eigenvalues --- 0.07533 0.08247 0.08887 0.09099 0.12093 Eigenvalues --- 0.13158 0.13432 0.13944 0.14601 0.14878 Eigenvalues --- 0.15114 0.15471 0.15652 0.15837 0.15925 Eigenvalues --- 0.15981 0.16018 0.16123 0.16525 0.16813 Eigenvalues --- 0.17273 0.18127 0.18876 0.19290 0.20790 Eigenvalues --- 0.21948 0.22180 0.22231 0.22558 0.22997 Eigenvalues --- 0.23148 0.23206 0.23848 0.24311 0.24836 Eigenvalues --- 0.25083 0.25451 0.26138 0.26800 0.27047 Eigenvalues --- 0.27568 0.28123 0.28788 0.30532 0.30996 Eigenvalues --- 0.32650 0.33682 0.34844 0.35664 0.36618 Eigenvalues --- 0.37186 0.38033 0.38496 0.40632 0.41429 Eigenvalues --- 0.41858 0.43407 0.43439 0.44153 0.45204 Eigenvalues --- 0.45669 0.46094 0.46321 0.47218 0.47382 Eigenvalues --- 0.47921 0.48223 0.48673 0.48809 0.49492 Eigenvalues --- 0.49937 0.50317 0.50732 0.51671 0.52054 Eigenvalues --- 0.52929 0.53788 0.53997 0.55474 0.58683 Eigenvalues --- 0.59483 0.61089 0.62172 0.62375 0.62937 Eigenvalues --- 0.64092 0.64778 0.65983 0.67063 0.69049 Eigenvalues --- 0.74425 0.78164 1.37831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.21302357D-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= 2.46463330D-04 Quartic linear search produced a step of -0.98789. Iteration 1 RMS(Cart)= 0.00011600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00001 -0.00001 3.27787 R2 3.23835 -0.00000 -0.00000 -0.00001 -0.00001 3.23834 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83136 0.00001 0.00001 -0.00000 0.00001 1.83137 R7 2.54716 0.00000 0.00001 0.00001 0.00001 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71737 0.00000 0.00001 0.00000 0.00001 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56332 0.00000 0.00000 0.00000 0.00001 2.56333 R12 2.48333 -0.00001 -0.00001 -0.00001 -0.00002 2.48331 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00001 0.00000 0.00001 2.60014 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03634 -0.00000 -0.00001 -0.00001 -0.00001 2.03633 R18 2.92365 0.00000 0.00001 0.00000 0.00001 2.92366 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00001 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00001 -0.00000 -0.00001 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00001 -0.00001 2.88937 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06075 -0.00000 -0.00000 -0.00000 -0.00001 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69878 R33 2.64110 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64013 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04089 -0.00000 -0.00000 -0.00000 -0.00001 2.04088 A1 1.56067 0.00000 0.00000 0.00000 0.00001 1.56068 A2 1.86474 0.00000 0.00000 0.00002 0.00002 1.86476 A3 1.91596 0.00000 0.00001 0.00000 0.00001 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00001 -0.00001 2.11966 A5 2.24492 -0.00000 -0.00000 0.00000 0.00000 2.24492 A6 1.78093 -0.00000 -0.00001 -0.00000 -0.00001 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00001 1.78369 A8 1.95956 0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11952 -0.00000 -0.00001 0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00001 2.14763 A12 1.92816 -0.00000 -0.00000 0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 -0.00000 -0.00001 2.13674 A14 2.21824 0.00000 0.00001 0.00000 0.00001 2.21824 A15 1.97404 0.00000 0.00001 0.00001 0.00002 1.97406 A16 1.88672 -0.00000 -0.00001 -0.00001 -0.00002 1.88671 A17 1.87851 -0.00000 -0.00000 -0.00000 -0.00001 1.87851 A18 1.92570 0.00000 0.00000 0.00001 0.00001 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 -0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A22 1.92718 0.00000 0.00001 -0.00000 0.00000 1.92718 A23 1.86252 -0.00000 -0.00000 0.00001 0.00000 1.86252 A24 1.90328 -0.00000 -0.00000 -0.00001 -0.00001 1.90327 A25 1.93791 0.00000 0.00000 0.00000 0.00001 1.93792 A26 1.91249 -0.00000 0.00000 0.00000 0.00000 1.91250 A27 1.93822 -0.00000 -0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00001 -0.00001 0.00000 1.91927 A29 1.87950 -0.00000 0.00000 0.00001 0.00001 1.87950 A30 1.91685 -0.00000 -0.00000 -0.00000 -0.00001 1.91685 A31 1.91403 0.00000 -0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 -0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.90100 -0.00000 -0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 -0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00001 0.00001 2.14217 A41 2.15598 0.00000 -0.00000 -0.00001 -0.00001 2.15596 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A43 2.11098 0.00000 0.00000 0.00000 0.00001 2.11098 A44 2.24270 -0.00000 -0.00000 -0.00000 -0.00001 2.24269 A45 1.99028 -0.00000 -0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 -0.00000 -0.00001 -0.00001 2.08532 A47 2.20751 0.00000 0.00001 0.00001 0.00001 2.20753 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 -0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 -0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 0.00000 2.09470 A58 2.09839 -0.00000 -0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 -0.00000 -0.00000 2.10171 A63 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10709 A64 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10061 -0.00000 -0.00000 0.00000 -0.00000 2.10061 A67 2.13657 0.00000 0.00000 -0.00000 0.00000 2.13658 A68 2.04600 -0.00000 -0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A70 2.08740 -0.00000 -0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13701 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 0.00000 2.07739 A79 2.12432 -0.00000 -0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 -0.00000 -0.00000 -0.00000 2.08146 A81 2.07658 0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 -0.00000 -0.00000 0.00000 0.00000 2.05562 A83 2.15071 -0.00000 -0.00000 0.00000 0.00000 2.15071 A84 3.14443 -0.00000 -0.00001 -0.00001 -0.00002 3.14441 A85 3.14251 -0.00000 -0.00001 0.00001 0.00000 3.14251 D1 -0.00065 -0.00000 0.00000 -0.00001 -0.00001 -0.00066 D2 3.13550 -0.00000 -0.00004 0.00002 -0.00003 3.13547 D3 0.00630 -0.00000 -0.00001 0.00001 -0.00001 0.00629 D4 -3.10945 0.00000 0.00001 0.00002 0.00003 -3.10942 D5 1.14841 -0.00000 0.00000 0.00002 0.00002 1.14843 D6 -0.95341 -0.00000 -0.00000 0.00003 0.00003 -0.95338 D7 -3.03070 0.00000 -0.00000 0.00003 0.00003 -3.03068 D8 0.00645 -0.00000 -0.00001 0.00001 -0.00000 0.00645 D9 3.07639 0.00000 0.00003 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000617 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-5.748902D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904944 8.064377 6.675705 2 9 0 -1.752077 11.004183 3.035846 3 9 0 2.296345 9.258796 -0.100027 4 8 0 1.182325 8.323135 4.443795 5 7 0 1.088810 11.261601 5.002171 6 7 0 2.345331 11.047114 5.440353 7 7 0 2.230072 12.966032 4.247730 8 7 0 -0.469166 7.321263 6.504807 9 7 0 3.560713 4.031713 12.060136 10 6 0 2.985743 12.095854 4.963081 11 6 0 1.043278 12.403376 4.290494 12 6 0 0.041184 10.303152 5.229390 13 6 0 0.060717 9.131453 4.219262 14 6 0 -1.251211 8.299369 4.378397 15 6 0 -1.236280 7.070938 3.468153 16 6 0 -1.416629 7.872543 5.805723 17 6 0 -2.172726 7.351046 8.051072 18 6 0 -0.872567 7.022544 7.785911 19 6 0 2.812999 4.542449 11.337291 20 6 0 0.073912 6.393694 8.712183 21 6 0 -0.174306 6.353395 10.086987 22 6 0 0.717577 5.746464 10.949452 23 6 0 1.888224 5.170034 10.448191 24 6 0 2.150124 5.213448 9.076911 25 6 0 1.249448 5.820007 8.221376 26 6 0 0.169102 9.642189 2.794998 27 6 0 1.207124 9.217016 1.972990 28 6 0 1.289311 9.684021 0.674071 29 6 0 0.369482 10.570352 0.144964 30 6 0 -0.666693 11.007017 0.957901 31 6 0 -0.744655 10.537892 2.253323 32 1 0 4.037159 12.242343 5.144297 33 1 0 0.133658 12.770104 3.844090 34 1 0 1.064440 7.914948 5.314816 35 1 0 -2.087799 8.945161 4.109597 36 1 0 -2.732530 7.192014 8.956111 37 1 0 -1.063950 6.817332 10.490122 38 1 0 0.522228 5.721222 12.011696 39 1 0 3.056631 4.769464 8.691715 40 1 0 1.444354 5.849552 7.159596 41 1 0 1.945758 8.532873 2.358666 42 1 0 0.472455 10.911499 -0.874163 43 1 0 -1.409219 11.707089 0.604447 44 1 0 -0.911034 10.826140 5.183080 45 1 0 0.174134 9.901063 6.231364 46 1 0 -0.369790 6.454956 3.699179 47 1 0 -2.138548 6.477966 3.608767 48 1 0 -1.177878 7.372815 2.423943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818727 0.000000 3 F 8.624998 5.410156 0.000000 4 O 4.664134 4.216758 4.771040 0.000000 5 N 5.382660 3.464584 5.612646 2.992509 0.000000 6 N 6.163457 4.751026 5.822052 3.125023 1.347907 7 N 7.502644 4.601633 5.714103 4.763686 2.185576 8 N 2.552340 5.219526 7.417945 2.824702 4.495717 9 N 9.330552 12.580893 13.296262 9.059894 10.401752 10 C 7.340714 5.230002 5.844590 4.213714 2.072646 11 C 6.332819 3.368366 5.543937 4.085487 1.346183 12 C 3.972859 2.918709 5.880401 2.416574 1.437976 13 C 3.995986 2.862484 4.865235 1.400642 2.491476 14 C 2.840366 3.060936 5.793266 2.434530 3.826175 15 C 3.749634 3.990407 5.477049 2.893013 5.031989 16 C 1.734575 4.194271 7.112366 2.968576 4.290528 17 C 1.713657 6.218911 9.489600 5.021331 5.935137 18 C 2.539395 6.260199 8.788108 4.133262 5.437445 19 C 8.174915 11.467690 12.382371 8.029506 9.394337 20 C 3.976432 7.537350 9.529064 4.813570 6.204090 21 C 4.692621 8.592891 10.877533 6.129106 7.179227 22 C 6.063027 9.816718 11.701280 7.012759 8.119403 23 C 6.751543 10.110981 11.320311 6.818586 8.210078 24 C 6.280708 9.233322 10.030075 5.663263 7.369535 25 C 4.968427 7.923039 9.064602 4.532138 6.324558 26 C 5.196069 2.367269 3.612938 2.342020 2.887901 27 C 6.352417 3.616697 2.342125 2.627644 3.656537 28 C 7.498976 4.070730 1.339463 4.009274 4.611010 29 C 7.723494 3.611983 2.343715 4.918399 4.958600 30 C 6.808978 2.344338 3.599317 4.772164 4.416189 31 C 5.508410 1.358185 4.052410 3.662863 3.382531 32 H 8.245812 6.284414 6.279723 4.899079 3.110437 33 H 6.276545 2.706979 5.706361 4.608132 2.128156 34 H 4.198853 4.761286 5.713496 0.969118 3.361313 35 H 2.833446 2.346321 6.086051 3.345492 4.031554 36 H 2.447651 7.109392 10.562897 6.080009 6.840893 37 H 4.415219 8.577265 11.375570 6.623539 7.382650 38 H 6.760820 10.660583 12.741890 8.029870 8.952668 39 H 7.103599 9.694547 9.900852 5.846916 7.722234 40 H 4.904691 7.334351 8.065418 3.682777 5.837051 41 H 6.510424 4.498880 2.587479 2.230377 3.894667 42 H 8.747196 4.499478 2.580172 5.956864 5.918933 43 H 7.236485 2.554081 4.496846 5.736535 5.077261 44 H 3.718998 2.312934 6.376132 3.345703 2.054685 45 H 3.612697 3.890822 6.708412 2.588765 2.049051 46 H 4.228115 4.800644 5.422523 2.540395 5.189329 47 H 3.536972 4.578672 6.415329 3.889746 5.936378 48 H 4.640959 3.727058 4.690157 3.248610 5.187272 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789198 6.651593 0.000000 9 N 9.721859 11.942627 7.610699 0.000000 10 C 1.318246 1.356457 6.091801 10.757748 0.000000 11 C 2.203852 1.314112 5.746176 11.695707 2.078489 12 C 2.430449 3.584106 3.283110 9.918525 3.457619 13 C 3.221845 4.405781 2.963322 9.986822 4.230452 14 C 4.648975 5.823585 2.467773 10.018813 5.718998 15 C 5.703287 6.882984 3.142037 10.299039 6.731276 16 C 4.935964 6.455183 1.300121 8.868122 6.158513 17 C 6.394499 8.085673 2.300856 7.743570 7.658896 18 C 5.661596 7.580906 1.375933 6.846024 6.970896 19 C 8.792227 11.025354 6.468950 1.158634 9.885055 20 C 6.125238 8.232618 2.455164 5.380104 7.419512 21 C 7.069001 9.143573 3.722328 4.820154 8.319625 22 C 7.816434 9.966086 4.862430 3.501058 9.016427 23 C 7.734821 9.966953 5.073002 2.586766 8.902694 24 C 6.877086 9.133999 4.233117 3.505124 8.061598 25 C 6.021436 8.235117 2.855523 4.824523 7.281309 26 C 3.702390 4.172044 4.422303 11.350033 4.319089 27 C 4.082570 4.502886 5.190490 11.583491 4.515733 28 C 5.068594 4.942435 6.532408 12.913185 5.204847 29 C 5.672074 5.102329 7.190793 13.960984 5.690891 30 C 5.400581 4.801246 6.662730 13.776264 5.528773 31 C 4.468163 4.326953 5.338325 12.531566 4.866817 32 H 2.092487 2.143157 6.809918 10.745710 1.076928 33 H 3.226181 2.143890 6.093659 12.474277 3.137060 34 H 3.386281 5.292524 2.029899 8.173753 4.614661 35 H 5.083479 5.901736 3.315727 10.920564 6.032921 36 H 7.280592 8.951846 3.338924 7.695932 8.525877 37 H 7.417171 9.360799 4.060844 5.622466 8.649335 38 H 8.652825 10.755611 5.819693 3.476949 9.817730 39 H 7.105363 9.360338 4.870882 3.484916 8.220932 40 H 5.548171 7.729204 2.501248 5.639043 6.798297 41 H 3.997232 4.827245 4.948771 10.816055 4.534246 42 H 6.587805 5.791728 8.259882 14.972137 6.464731 43 H 6.157775 5.301215 7.411708 14.657572 6.201977 44 H 3.273978 3.914149 3.771787 10.651510 4.104321 45 H 2.579385 4.189954 2.672821 8.938276 3.785604 46 H 5.611727 7.032375 2.938012 9.551260 6.684069 47 H 6.658603 7.847809 3.447468 10.482909 7.723548 48 H 5.917111 6.798852 4.142268 11.246040 6.788967 11 12 13 14 15 11 C 0.000000 12 C 2.509314 0.000000 13 C 3.417014 1.547133 0.000000 14 C 4.702689 2.531723 1.561679 0.000000 15 C 5.857263 3.896291 2.547957 1.528990 0.000000 16 C 5.373593 2.892272 2.506843 1.498934 2.477768 17 C 7.071822 4.645236 4.779213 3.903466 4.685994 18 C 6.696398 4.258301 4.247292 3.658525 4.333320 19 C 10.704365 8.841670 8.905074 8.891482 9.203980 20 C 7.523781 5.235913 5.261353 4.916223 5.447487 21 C 8.466647 6.264445 6.496386 6.126544 6.741782 22 C 9.421373 7.344387 7.562081 7.319304 7.844847 23 C 9.536897 7.549593 7.604747 7.516062 7.880158 24 C 8.708040 6.719832 6.581271 6.570237 6.810005 25 C 7.670403 5.523629 5.328758 5.212391 5.507885 26 C 3.259577 2.525767 1.516947 2.515473 3.006588 27 C 3.943420 3.625362 2.523353 3.559700 3.579299 28 C 4.531439 4.763620 3.792513 4.700377 4.584071 29 C 4.582510 5.102015 4.331937 5.070105 5.086055 30 C 3.997499 4.386585 3.831886 4.401456 4.703032 31 C 3.290410 3.087008 2.547864 3.127862 3.706383 32 H 3.117409 4.442468 5.132779 6.640821 7.573774 33 H 1.077578 2.830805 3.658669 4.710713 5.873547 34 H 4.603875 2.599590 1.920307 2.527232 3.068523 35 H 4.668578 2.762362 2.159364 1.090496 2.156212 36 H 7.948773 5.591164 5.831070 4.937206 5.689561 37 H 8.606956 6.406838 6.778179 6.291636 7.028661 38 H 10.224463 8.199096 8.518491 8.249799 8.826450 39 H 9.038858 7.190433 6.928584 7.044320 7.142231 40 H 7.165558 5.052637 4.618537 4.582875 4.722747 41 H 4.418962 3.873286 2.715418 3.788726 3.673360 42 H 5.406036 6.148938 5.411199 6.114216 6.043624 43 H 4.481796 5.046266 4.675628 5.087260 5.452028 44 H 2.665280 1.087373 2.178351 2.673539 4.141051 45 H 3.283894 1.087798 2.157247 2.833817 4.199311 46 H 6.142484 4.161617 2.760336 2.154089 1.087939 47 H 6.760122 4.691450 3.500066 2.167304 1.088796 48 H 5.807245 4.235979 2.801802 2.164202 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222531 1.366981 0.000000 19 C 7.718648 6.598856 5.687405 0.000000 20 C 3.585557 2.530014 1.466034 4.221481 0.000000 21 C 4.709607 3.022241 2.496053 3.710361 1.397613 22 C 5.960956 4.396492 3.763633 2.447624 2.416316 23 C 6.306990 5.195605 4.259284 1.428135 2.793348 24 C 5.522063 4.930385 3.751822 2.449278 2.415918 25 C 4.142010 3.752913 2.477635 3.712920 1.397102 26 C 3.835447 6.193530 5.732087 10.294091 6.750916 27 C 4.835445 7.200577 6.552165 10.588699 7.394054 28 C 6.077616 8.476357 7.895280 11.935730 8.770103 29 C 6.520165 8.906924 8.515497 12.945060 9.535674 30 C 5.821401 8.120797 7.908231 12.713404 9.053184 31 C 4.491679 6.768254 6.556185 11.450795 7.717597 32 H 7.019718 8.422399 7.637397 9.956912 7.914786 33 H 5.498863 7.237700 7.041653 11.446451 8.022500 34 H 2.529524 4.276018 3.264153 7.120493 3.851943 35 H 2.116086 4.252486 4.323023 9.779635 5.689181 36 H 3.481330 1.075996 2.203985 6.591138 2.927957 37 H 4.814712 2.731886 2.718731 4.574224 2.152967 38 H 6.848463 5.060202 4.636395 2.663074 3.397057 39 H 6.161826 5.866955 4.619031 2.666452 3.396344 40 H 3.756420 4.016526 2.671386 4.586375 2.141198 41 H 4.860440 7.124753 6.299129 9.863635 6.960393 42 H 7.577913 9.966626 9.588010 13.970059 10.605066 43 H 6.461971 8.660847 8.591063 13.577670 9.806489 44 H 3.060563 4.679052 4.609073 9.551310 5.750763 45 H 2.612774 3.914291 3.434832 7.858043 4.297226 46 H 2.746444 4.795053 4.156479 8.492855 5.032975 47 H 2.700487 4.527418 4.398614 9.380519 5.562997 48 H 3.426831 5.714436 5.382063 10.167883 6.485956 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778976 2.417169 1.396741 0.000000 25 C 2.406675 2.780413 2.406077 1.382415 0.000000 26 C 8.006697 9.053873 9.029226 7.937293 6.724715 27 C 8.714678 9.636454 9.416527 8.208745 7.112228 28 C 10.091493 11.018834 10.782774 9.556921 8.479034 29 C 10.813059 11.837568 11.731432 10.566304 9.411086 30 C 10.258599 11.376323 11.430817 10.364276 9.128786 31 C 8.899528 10.035864 10.144053 9.126379 7.864638 32 H 8.766204 9.322869 9.097624 8.272346 7.647624 33 H 8.957832 10.007929 10.220260 9.410186 8.289117 34 H 5.171708 6.047459 5.879177 4.757118 3.587631 35 H 6.790280 8.055148 8.380818 7.520630 6.149027 36 H 2.920047 4.238663 5.259855 5.269689 4.275323 37 H 1.081306 2.128751 3.380929 3.860036 3.390233 38 H 2.142267 1.080353 2.148093 3.394237 3.860717 39 H 3.859349 3.394566 2.147286 1.080395 2.142608 40 H 3.382829 3.860290 3.387273 2.139821 1.079924 41 H 8.304922 9.114499 8.760845 7.496343 6.497373 42 H 11.888710 12.904865 12.773587 11.589056 10.452552 43 H 10.959271 12.127301 12.268069 11.252508 9.987184 44 H 6.678063 7.855351 8.218807 7.485648 6.241818 45 H 5.251018 6.310022 6.565240 5.828843 4.665990 46 H 6.391606 7.365514 7.231792 6.067233 4.845138 47 H 6.770606 7.910639 8.043837 7.063449 5.760867 48 H 7.795423 8.883810 8.868020 7.745995 6.474052 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398948 1.382766 0.000000 29 C 2.815017 2.423807 1.382614 0.000000 30 C 2.436439 2.783110 2.378409 1.387517 0.000000 31 C 1.389477 2.373340 2.712960 2.384855 1.379955 32 H 5.219375 5.217173 5.837689 6.421896 6.417022 33 H 3.299348 4.156655 4.572577 4.310227 3.475503 34 H 3.183469 3.589364 4.971589 5.853332 5.616086 35 H 2.703261 3.936434 4.873769 4.939412 4.025417 36 H 7.237550 8.269551 9.538212 9.933376 9.099082 37 H 8.289461 9.135524 10.493360 11.097846 10.419910 38 H 10.022285 10.652008 12.034698 12.820169 12.310140 39 H 8.176340 8.266962 9.568642 10.673238 10.610471 40 H 5.921155 6.188455 7.535863 8.523284 8.337685 41 H 2.139503 1.078136 2.143345 3.396534 3.861144 42 H 3.894344 3.393714 2.137986 1.079632 2.159454 43 H 3.399032 3.862463 3.373383 2.160341 1.079988 44 H 2.875999 4.168999 5.145592 5.204590 4.236101 45 H 3.446106 4.434945 5.672233 6.126204 5.453397 46 H 3.356546 3.618751 4.725543 5.487754 5.322031 47 H 3.999972 4.622952 5.535472 5.919102 5.450298 48 H 2.664976 3.048388 3.806671 4.220463 3.951964 31 32 33 34 35 31 C 0.000000 32 H 5.841972 0.000000 33 H 2.878323 4.148059 0.000000 34 H 4.418755 5.252854 5.157705 0.000000 35 H 2.790444 7.032576 4.431202 3.528527 0.000000 36 H 7.750736 9.266306 8.090913 5.310240 5.194025 37 H 9.043748 9.166783 9.002195 5.702509 6.803457 38 H 10.955873 10.101531 10.795717 7.067860 8.924640 39 H 9.443380 8.330038 9.800687 5.026564 8.055893 40 H 7.130485 7.186922 7.784892 2.795248 5.600125 41 H 3.357011 5.088602 4.841933 3.146009 4.416483 42 H 3.376701 7.120403 5.082432 6.901683 5.937950 43 H 2.127782 7.110539 3.742427 6.533520 4.513845 44 H 2.948600 5.147014 2.581331 3.520638 2.464797 45 H 4.132134 4.646102 3.732574 2.361643 3.245302 46 H 4.347572 7.416429 6.336841 2.607466 3.053050 47 H 4.501462 8.586341 6.693975 3.903160 2.518026 48 H 3.199142 7.636049 5.733034 3.698519 2.478237 36 37 38 39 40 36 H 0.000000 37 H 2.297332 0.000000 38 H 4.700349 2.456136 0.000000 39 H 6.281165 4.940366 4.283844 0.000000 40 H 4.740889 4.280256 4.940613 2.472532 0.000000 41 H 8.198204 8.838665 10.154448 7.450154 5.522730 42 H 10.988211 12.176606 13.891970 11.657984 9.545113 43 H 9.585788 11.034288 13.026374 11.553283 9.242489 44 H 5.546213 6.652716 8.645486 8.045882 5.849863 45 H 4.817872 5.401785 7.141742 6.379296 4.346241 46 H 5.810433 6.835941 8.392378 6.285433 3.953748 47 H 5.427409 6.973018 8.846560 7.466273 5.083354 48 H 6.717057 8.086086 9.876393 7.999591 5.623419 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940526 2.521894 0.000000 44 H 4.625759 6.213817 4.689151 0.000000 45 H 4.473073 7.183209 6.118082 1.769819 0.000000 46 H 3.387694 6.440932 6.184066 4.647812 4.310854 47 H 4.739931 6.824237 6.074667 4.784545 4.893272 48 H 3.332731 5.111104 4.706380 4.428262 4.766175 46 47 48 46 H 0.000000 47 H 1.771217 0.000000 48 H 1.766832 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395177 0.0704334 0.0655758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3143191142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2745164443 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000072 0.000044 -0.000040 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. B after Tr= -0.000153 0.000042 -0.000045 Rot= 1.000000 -0.000001 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003201 -0.000001303 -0.000002554 2 9 -0.000001234 -0.000000475 -0.000000514 3 9 0.000001059 0.000002401 0.000002113 4 8 0.000001562 0.000001524 -0.000002752 5 7 0.000001178 -0.000003660 0.000001049 6 7 -0.000001932 0.000002649 -0.000000343 7 7 0.000002581 0.000001644 0.000001591 8 7 -0.000001709 -0.000001533 0.000001204 9 7 -0.000000732 -0.000000463 0.000001476 10 6 -0.000003314 0.000001253 0.000002042 11 6 -0.000001959 -0.000000039 0.000002871 12 6 0.000000092 0.000001194 0.000001173 13 6 0.000001557 0.000000722 0.000002559 14 6 0.000001244 -0.000001206 -0.000000752 15 6 0.000001045 -0.000001511 -0.000001835 16 6 0.000002299 -0.000000818 0.000000069 17 6 0.000001790 -0.000002271 -0.000000991 18 6 0.000000328 -0.000000934 -0.000002370 19 6 -0.000000716 0.000001173 0.000000803 20 6 -0.000000887 -0.000000554 -0.000000772 21 6 -0.000000980 -0.000001151 -0.000001492 22 6 -0.000001456 -0.000000501 -0.000000694 23 6 -0.000001426 -0.000000201 -0.000000813 24 6 -0.000000952 0.000000619 0.000000034 25 6 -0.000000414 0.000000239 0.000000722 26 6 0.000002747 -0.000001155 0.000000201 27 6 0.000001248 0.000000764 -0.000000342 28 6 0.000002363 0.000000401 0.000001063 29 6 0.000002440 0.000000419 0.000000368 30 6 0.000001360 0.000000022 -0.000000491 31 6 0.000000300 -0.000000041 0.000000308 32 1 -0.000001853 0.000001887 0.000002312 33 1 -0.000002624 0.000001083 -0.000000716 34 1 -0.000001045 0.000001119 0.000000698 35 1 -0.000000133 -0.000000011 -0.000001551 36 1 -0.000001515 -0.000001750 -0.000000837 37 1 -0.000002377 -0.000001161 -0.000000804 38 1 -0.000001967 -0.000000935 0.000000538 39 1 0.000000364 0.000000575 0.000000891 40 1 0.000000317 0.000000210 0.000000555 41 1 0.000001350 0.000001258 0.000001125 42 1 0.000002222 0.000001311 -0.000000084 43 1 0.000000431 0.000000651 -0.000000851 44 1 -0.000001898 -0.000000615 -0.000000509 45 1 -0.000001185 -0.000000103 -0.000000303 46 1 0.000002158 0.000000153 -0.000000489 47 1 0.000001721 -0.000000767 -0.000001465 48 1 0.000001750 -0.000000114 -0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003660 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002977 RMS 0.000000635 Search for a local minimum. Step number 103 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= -1.76D-10 DEPred=-5.75D-10 R= 3.07D-01 Trust test= 3.07D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00162 0.00245 0.00309 0.00317 0.00591 Eigenvalues --- 0.00663 0.00734 0.00991 0.01372 0.01422 Eigenvalues --- 0.01535 0.01755 0.01810 0.01892 0.02031 Eigenvalues --- 0.02069 0.02138 0.02154 0.02166 0.02180 Eigenvalues --- 0.02199 0.02228 0.02232 0.02255 0.02270 Eigenvalues --- 0.02304 0.02348 0.02392 0.02448 0.02522 Eigenvalues --- 0.02586 0.03526 0.03707 0.04469 0.04574 Eigenvalues --- 0.04719 0.04805 0.05237 0.05410 0.05537 Eigenvalues --- 0.05581 0.05691 0.05784 0.06244 0.07142 Eigenvalues --- 0.07805 0.08502 0.09005 0.09124 0.11971 Eigenvalues --- 0.13127 0.13434 0.13839 0.14599 0.14987 Eigenvalues --- 0.15238 0.15658 0.15812 0.15841 0.15922 Eigenvalues --- 0.15980 0.16011 0.16132 0.16486 0.17260 Eigenvalues --- 0.17479 0.18707 0.18906 0.19687 0.20853 Eigenvalues --- 0.21863 0.22105 0.22239 0.22614 0.23009 Eigenvalues --- 0.23197 0.23223 0.24015 0.24308 0.24840 Eigenvalues --- 0.25100 0.25442 0.26320 0.26914 0.27083 Eigenvalues --- 0.27777 0.28475 0.28968 0.30672 0.31177 Eigenvalues --- 0.33301 0.33543 0.35603 0.35752 0.36539 Eigenvalues --- 0.37567 0.38244 0.39168 0.41131 0.41226 Eigenvalues --- 0.42111 0.43354 0.43613 0.44539 0.45101 Eigenvalues --- 0.45764 0.46080 0.46558 0.47168 0.47634 Eigenvalues --- 0.47780 0.48183 0.48798 0.49059 0.49657 Eigenvalues --- 0.49929 0.50424 0.50539 0.51682 0.52136 Eigenvalues --- 0.52999 0.53481 0.54075 0.55386 0.58401 Eigenvalues --- 0.59492 0.61134 0.62017 0.62424 0.62901 Eigenvalues --- 0.64095 0.64761 0.65915 0.67134 0.68849 Eigenvalues --- 0.74554 0.78161 1.38100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.26795016D-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= 1.61641754D-03 Quartic linear search produced a step of -0.41403. Iteration 1 RMS(Cart)= 0.00013612 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00001 0.00001 0.00002 3.27789 R2 3.23834 0.00000 0.00000 0.00000 0.00001 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 -0.00000 0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 -0.00001 0.00000 -0.00001 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00001 2.71737 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48331 0.00000 0.00001 0.00000 0.00001 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60014 -0.00000 -0.00000 0.00001 0.00000 2.60014 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00001 0.00000 0.00001 2.03633 R18 2.92366 -0.00000 -0.00000 0.00000 -0.00000 2.92366 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86661 -0.00000 -0.00000 0.00001 0.00000 2.86662 R23 2.88937 0.00000 0.00000 0.00001 0.00001 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69878 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63945 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 -0.00000 -0.00001 1.56067 A2 1.86476 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000777 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-4.447014D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905033 8.064197 6.675666 2 9 0 -1.752085 11.004224 3.035835 3 9 0 2.296274 9.258711 -0.100050 4 8 0 1.182291 8.323120 4.443763 5 7 0 1.088905 11.261544 5.002154 6 7 0 2.345408 11.046999 5.440347 7 7 0 2.230243 12.965968 4.247804 8 7 0 -0.469180 7.321302 6.504825 9 7 0 3.560780 4.031872 12.060171 10 6 0 2.985868 12.095734 4.963131 11 6 0 1.043423 12.403352 4.290527 12 6 0 0.041217 10.303168 5.229377 13 6 0 0.060694 9.131460 4.219259 14 6 0 -1.251250 8.299407 4.378414 15 6 0 -1.236390 7.070998 3.468131 16 6 0 -1.416657 7.872540 5.805732 17 6 0 -2.172792 7.350877 8.051031 18 6 0 -0.872596 7.022500 7.785906 19 6 0 2.813062 4.542587 11.337316 20 6 0 0.073906 6.393699 8.712186 21 6 0 -0.174402 6.353240 10.086970 22 6 0 0.717506 5.746357 10.949441 23 6 0 1.888265 5.170129 10.448208 24 6 0 2.150251 5.213701 9.076952 25 6 0 1.249553 5.820215 8.221411 26 6 0 0.169066 9.642185 2.794987 27 6 0 1.207069 9.216977 1.972974 28 6 0 1.289261 9.683971 0.674052 29 6 0 0.369455 10.570328 0.144949 30 6 0 -0.666704 11.007026 0.957890 31 6 0 -0.744675 10.537907 2.253314 32 1 0 4.037286 12.242175 5.144368 33 1 0 0.133824 12.770128 3.844110 34 1 0 1.064434 7.914989 5.314812 35 1 0 -2.087827 8.945232 4.109654 36 1 0 -2.732610 7.191777 8.956050 37 1 0 -1.064141 6.817015 10.490087 38 1 0 0.522090 5.720993 12.011672 39 1 0 3.056846 4.769875 8.691779 40 1 0 1.444526 5.849877 7.159647 41 1 0 1.945689 8.532821 2.358654 42 1 0 0.472438 10.911478 -0.874178 43 1 0 -1.409209 11.707119 0.604430 44 1 0 -0.910973 10.826209 5.183048 45 1 0 0.174131 9.901080 6.231355 46 1 0 -0.369865 6.455030 3.699063 47 1 0 -2.138637 6.478009 3.608815 48 1 0 -1.178097 7.372908 2.423924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818861 0.000000 3 F 8.625010 5.410157 0.000000 4 O 4.664188 4.216770 4.771009 0.000000 5 N 5.382863 3.464656 5.612626 2.992467 0.000000 6 N 6.163623 4.751101 5.822060 3.124986 1.347904 7 N 7.502861 4.601764 5.714188 4.763680 2.185579 8 N 2.552344 5.219545 7.417929 2.824707 4.495682 9 N 9.330556 12.580893 13.296233 9.059894 10.401632 10 C 7.340897 5.230111 5.844660 4.213698 2.072647 11 C 6.333045 3.368482 5.543967 4.085470 1.346182 12 C 3.973050 2.918739 5.880388 2.416574 1.437973 13 C 3.996063 2.862500 4.865228 1.400642 2.491466 14 C 2.840367 3.060946 5.793258 2.434534 3.826177 15 C 3.749547 3.990375 5.477017 2.893041 5.031988 16 C 1.734583 4.194316 7.112355 2.968588 4.290563 17 C 1.713660 6.219014 9.489600 5.021376 5.935287 18 C 2.539402 6.260255 8.788099 4.133290 5.437486 19 C 8.174920 11.467690 12.382337 8.029503 9.394221 20 C 3.976437 7.537383 9.529046 4.813586 6.204069 21 C 4.692623 8.592976 10.877563 6.129178 7.179328 22 C 6.063029 9.816782 11.701299 7.012815 8.119449 23 C 6.751548 10.110989 11.320280 6.818586 8.209983 24 C 6.280716 9.233281 10.029995 5.663203 7.369318 25 C 4.968437 7.923003 9.064524 4.532072 6.324357 26 C 5.196133 2.367272 3.612936 2.342012 2.887908 27 C 6.352448 3.616699 2.342123 2.627622 3.656522 28 C 7.499010 4.070734 1.339461 4.009250 4.611003 29 C 7.723551 3.611983 2.343714 4.918379 4.958612 30 C 6.809062 2.344336 3.599317 4.772153 4.416221 31 C 5.508501 1.358184 4.052411 3.662861 3.382570 32 H 8.245979 6.284525 6.279818 4.899065 3.110437 33 H 6.276794 2.707097 5.706368 4.608118 2.128161 34 H 4.198911 4.761290 5.713471 0.969117 3.361218 35 H 2.833455 2.346329 6.086068 3.345494 4.031561 36 H 2.447651 7.109510 10.562899 6.080059 6.841072 37 H 4.415218 8.577404 11.375644 6.623657 7.382876 38 H 6.760823 10.660678 12.741938 8.029954 8.952783 39 H 7.103610 9.694464 9.900726 5.846806 7.721910 40 H 4.904703 7.334264 8.065285 3.682624 5.836727 41 H 6.510430 4.498881 2.587480 2.230343 3.894624 42 H 8.747255 4.499478 2.580173 5.956844 5.918940 43 H 7.236593 2.554086 4.496843 5.736532 5.077310 44 H 3.719260 2.312938 6.376097 3.345707 2.054690 45 H 3.612867 3.890833 6.708414 2.588789 2.049050 46 H 4.228080 4.800580 5.422378 2.540379 5.189280 47 H 3.536796 4.578685 6.415327 3.889748 5.936382 48 H 4.640852 3.726976 4.690197 3.248705 5.187297 6 7 8 9 10 6 N 0.000000 7 N 2.262270 0.000000 8 N 4.789137 6.651562 0.000000 9 N 9.721687 11.942424 7.610703 0.000000 10 C 1.318244 1.356455 6.091746 10.757526 0.000000 11 C 2.203848 1.314117 5.746157 11.695561 2.078489 12 C 2.430451 3.584107 3.283108 9.918479 3.457622 13 C 3.221842 4.405816 2.963317 9.986806 4.230474 14 C 4.648969 5.823628 2.467782 10.018826 5.719018 15 C 5.703288 6.883030 3.142097 10.299140 6.731304 16 C 4.935973 6.455232 1.300118 8.868124 6.158536 17 C 6.394617 8.085821 2.300852 7.743568 7.659018 18 C 5.661606 7.580935 1.375934 6.846023 6.970904 19 C 8.792060 11.025163 6.468952 1.158633 9.884844 20 C 6.125182 8.232570 2.455164 5.380105 7.419443 21 C 7.069082 9.143651 3.722338 4.820152 8.319691 22 C 7.816456 9.966098 4.862437 3.501055 9.016427 23 C 7.734679 9.966798 5.073003 2.586766 8.902517 24 C 6.876798 9.133713 4.233112 3.505126 8.061275 25 C 6.021170 8.234870 2.855516 4.824523 7.281024 26 C 3.702417 4.172128 4.422302 11.350021 4.319158 27 C 4.082582 4.502962 5.190479 11.583472 4.515796 28 C 5.068615 4.942535 6.532399 12.913162 5.204928 29 C 5.672112 5.102454 7.190793 13.960963 5.690990 30 C 5.400633 4.801384 6.662737 13.776249 5.528881 31 C 4.468217 4.327077 5.338332 12.531555 4.866917 32 H 2.092487 2.143154 6.809851 10.745439 1.076928 33 H 3.226182 2.143897 6.093662 12.474165 3.137064 34 H 3.386169 5.292448 2.029918 8.173751 4.614566 35 H 5.083477 5.901790 3.315722 10.920558 6.032948 36 H 7.280740 8.952026 3.338921 7.695929 8.526029 37 H 7.417389 9.361020 4.060861 5.622462 8.649548 38 H 8.652927 10.755701 5.819705 3.476941 9.817813 39 H 7.104944 9.359921 4.870873 3.484919 8.220466 40 H 5.547761 7.728837 2.501230 5.639044 6.797878 41 H 3.997210 4.827281 4.948747 10.816029 4.534272 42 H 6.587838 5.791848 8.259885 14.972115 6.464826 43 H 6.157841 5.301366 7.411728 14.657565 6.202096 44 H 3.273984 3.914139 3.771823 10.651498 4.104318 45 H 2.579393 4.189941 2.672806 8.938238 3.785598 46 H 5.611680 7.032353 2.938127 9.551429 6.684037 47 H 6.658591 7.847868 3.447478 10.482956 7.723571 48 H 5.917165 6.798943 4.142340 11.246188 6.789054 11 12 13 14 15 11 C 0.000000 12 C 2.509309 0.000000 13 C 3.417034 1.547132 0.000000 14 C 4.702724 2.531732 1.561678 0.000000 15 C 5.857293 3.896304 2.547964 1.528995 0.000000 16 C 5.373649 2.892323 2.506859 1.498936 2.477771 17 C 7.071982 4.645383 4.779268 3.903467 4.685953 18 C 6.696445 4.258365 4.247318 3.658533 4.333345 19 C 10.704228 8.841626 8.905056 8.891493 9.204075 20 C 7.523760 5.235931 5.261359 4.916232 5.447543 21 C 8.466741 6.264553 6.496445 6.126563 6.741812 22 C 9.421409 7.344456 7.562121 7.319321 7.844896 23 C 9.536788 7.549561 7.604733 7.516072 7.880244 24 C 8.707814 6.719712 6.581205 6.570239 6.810122 25 C 7.670204 5.523514 5.328691 5.212392 5.507998 26 C 3.259629 2.525766 1.516949 2.515471 3.006565 27 C 3.943453 3.625352 2.523348 3.559693 3.579275 28 C 4.531486 4.763613 3.792512 4.700375 4.584040 29 C 4.582579 5.102012 4.331937 5.070109 5.086019 30 C 3.997590 4.386589 3.831890 4.401463 4.702995 31 C 3.290503 3.087017 2.547872 3.127867 3.706349 32 H 3.117409 4.442471 5.132803 6.640838 7.573804 33 H 1.077582 2.830801 3.658687 4.710760 5.873579 34 H 4.603804 2.599552 1.920295 2.527253 3.068606 35 H 4.668622 2.762353 2.159360 1.090497 2.156213 36 H 7.948965 5.591329 5.831132 4.937207 5.689510 37 H 8.607179 6.407039 6.778288 6.291664 7.028659 38 H 10.224568 8.199213 8.518560 8.249822 8.826486 39 H 9.038521 7.190242 6.928476 7.044317 7.142377 40 H 7.165247 5.052426 4.618404 4.582866 4.722895 41 H 4.418962 3.873265 2.715405 3.788711 3.673348 42 H 5.406098 6.148933 5.411202 6.114225 6.043594 43 H 4.481903 5.046280 4.675642 5.087279 5.451997 44 H 2.665265 1.087375 2.178348 2.673565 4.141069 45 H 3.283877 1.087796 2.157247 2.833807 4.199327 46 H 6.142454 4.161611 2.760300 2.154085 1.087939 47 H 6.760172 4.691462 3.500071 2.167309 1.088797 48 H 5.807299 4.236002 2.801844 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222534 1.366979 0.000000 19 C 7.718649 6.598856 5.687404 0.000000 20 C 3.585557 2.530013 1.466033 4.221481 0.000000 21 C 4.709614 3.022232 2.496053 3.710360 1.397614 22 C 5.960961 4.396486 3.763632 2.447624 2.416316 23 C 6.306990 5.195604 4.259282 1.428136 2.793349 24 C 5.522059 4.930389 3.751821 2.449278 2.415918 25 C 4.142007 3.752919 2.477634 3.712918 1.397101 26 C 3.835459 6.193576 5.732109 10.294076 6.750922 27 C 4.835440 7.200594 6.552168 10.588676 7.394047 28 C 6.077616 8.476377 7.895285 11.935704 8.770096 29 C 6.520178 8.906964 8.515515 12.945037 9.535677 30 C 5.821426 8.120860 7.908263 12.713388 9.053198 31 C 4.491705 6.768323 6.556220 11.450784 7.717613 32 H 7.019730 8.422503 7.637387 9.956656 7.914694 33 H 5.498938 7.237882 7.041722 11.446348 8.022505 34 H 2.529549 4.276066 3.264188 7.120489 3.851963 35 H 2.116086 4.252486 4.323021 9.779627 5.689175 36 H 3.481332 1.075997 2.203983 6.591139 2.927956 37 H 4.814725 2.731870 2.718733 4.574223 2.152969 38 H 6.848473 5.060196 4.636396 2.663071 3.397059 39 H 6.161820 5.866962 4.619031 2.666451 3.396344 40 H 3.756410 4.016535 2.671385 4.586374 2.141196 41 H 4.860420 7.124747 6.299115 9.863604 6.960372 42 H 7.577930 9.966668 9.588030 13.970036 10.605071 43 H 6.462012 8.660933 8.591112 13.577663 9.806516 44 H 3.060655 4.679257 4.609180 9.551301 5.750821 45 H 2.612803 3.914436 3.434893 7.858006 4.297242 46 H 2.746481 4.795071 4.156566 8.493019 5.033100 47 H 2.700447 4.527288 4.398570 9.380560 5.562989 48 H 3.426831 5.714388 5.382097 10.168020 6.486031 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417168 1.396739 0.000000 25 C 2.406673 2.780410 2.406074 1.382413 0.000000 26 C 8.006756 9.053915 9.029215 7.937231 6.724654 27 C 8.714722 9.636485 9.416507 8.208673 7.112156 28 C 10.091537 11.018863 10.782751 9.556848 8.478963 29 C 10.813112 11.837605 11.731415 10.566237 9.411025 30 C 10.258663 11.376369 11.430808 10.364218 9.128734 31 C 8.899596 10.035913 10.144048 9.126324 7.864588 32 H 8.766253 9.322847 9.097409 8.271975 7.647302 33 H 8.957943 10.007985 10.220184 9.410005 8.288962 34 H 5.171776 6.047510 5.879176 4.757063 3.587571 35 H 6.790281 8.055147 8.380810 7.520617 6.149015 36 H 2.920026 4.238649 5.259855 5.269700 4.275336 37 H 1.081307 2.128751 3.380930 3.860036 3.390233 38 H 2.142269 1.080354 2.148093 3.394236 3.860716 39 H 3.859348 3.394564 2.147284 1.080395 2.142608 40 H 3.382828 3.860287 3.387270 2.139819 1.079924 41 H 8.304951 9.114518 8.760815 7.496261 6.497288 42 H 11.888764 12.904903 12.773570 11.588991 10.452493 43 H 10.959349 12.127360 12.268070 11.252460 9.987144 44 H 6.678206 7.855452 8.218812 7.485574 6.241754 45 H 5.251135 6.310097 6.565212 5.828722 4.665867 46 H 6.391707 7.365635 7.231949 6.067418 4.845320 47 H 6.770545 7.910604 8.043867 7.063537 5.760952 48 H 7.795473 8.883886 8.868143 7.746151 6.474194 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398948 1.382765 0.000000 29 C 2.815015 2.423805 1.382614 0.000000 30 C 2.436437 2.783108 2.378410 1.387517 0.000000 31 C 1.389478 2.373341 2.712964 2.384857 1.379955 32 H 5.219451 5.217250 5.837789 6.422014 6.417143 33 H 3.299383 4.156668 4.572600 4.310271 3.475578 34 H 3.183458 3.589345 4.971569 5.853316 5.616075 35 H 2.703268 3.936443 4.873789 4.939439 4.025444 36 H 7.237604 8.269574 9.538238 9.933424 9.099156 37 H 8.289568 9.135613 10.493450 11.097948 10.420025 38 H 10.022357 10.652068 12.034757 12.820236 12.310218 39 H 8.176236 8.266846 9.568524 10.673127 10.610368 40 H 5.921034 6.188322 7.535737 8.523170 8.337581 41 H 2.139500 1.078136 2.143346 3.396534 3.861143 42 H 3.894344 3.393713 2.137987 1.079633 2.159455 43 H 3.399036 3.862464 3.373383 2.160338 1.079990 44 H 2.875975 4.168969 5.145560 5.204557 4.236074 45 H 3.446110 4.434948 5.672237 6.126205 5.453398 46 H 3.356450 3.618626 4.725405 5.487623 5.321917 47 H 3.999978 4.622950 5.535478 5.919119 5.450319 48 H 2.664986 3.048435 3.806694 4.220443 3.951909 31 32 33 34 35 31 C 0.000000 32 H 5.842078 0.000000 33 H 2.878402 4.148063 0.000000 34 H 4.418749 5.252756 5.157652 0.000000 35 H 2.790460 7.032601 4.431261 3.528534 0.000000 36 H 7.750815 9.266441 8.091129 5.310291 5.194026 37 H 9.043866 9.166986 9.002426 5.702617 6.803467 38 H 10.955952 10.101598 10.795838 7.067934 8.924644 39 H 9.443283 8.329505 9.800408 5.026466 8.055876 40 H 7.130380 7.186461 7.784638 2.795098 5.600107 41 H 3.357011 5.088643 4.841921 3.145981 4.416484 42 H 3.376704 7.120520 5.082468 6.901667 5.937984 43 H 2.127788 7.110670 3.742521 6.533518 4.513883 44 H 2.948578 5.147011 2.581313 3.520624 2.464799 45 H 4.132137 4.646098 3.732559 2.361620 3.245261 46 H 4.347477 7.416396 6.336813 2.607554 3.053045 47 H 4.501476 8.586359 6.694042 3.903204 2.518057 48 H 3.199091 7.636151 5.733066 3.698652 2.478205 36 37 38 39 40 36 H 0.000000 37 H 2.297282 0.000000 38 H 4.700330 2.456137 0.000000 39 H 6.281182 4.940367 4.283842 0.000000 40 H 4.740909 4.280256 4.940612 2.472531 0.000000 41 H 8.198201 8.838736 10.154494 7.450027 5.522579 42 H 10.988261 12.176708 13.892038 11.657873 9.545004 43 H 9.585889 11.034419 13.026465 11.553191 9.242399 44 H 5.546440 6.652951 8.645634 8.045741 5.849717 45 H 4.818032 5.401998 7.141867 6.379107 4.346018 46 H 5.810445 6.836011 8.392488 6.285643 3.953968 47 H 5.427263 6.972902 8.846499 7.466411 5.083504 48 H 6.716993 8.086099 9.876455 7.999783 5.623597 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940527 2.521888 0.000000 44 H 4.625726 6.213782 4.689135 0.000000 45 H 4.473070 7.183209 6.118090 1.769819 0.000000 46 H 3.387581 6.440802 6.183965 4.647818 4.310881 47 H 4.739923 6.824264 6.074700 4.784580 4.893264 48 H 3.332821 5.111087 4.706310 4.428251 4.766205 46 47 48 46 H 0.000000 47 H 1.771222 0.000000 48 H 1.766839 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395126 0.0704342 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3079844578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2681819817 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000029 -0.000062 0.000056 Rot= 1.000000 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000779 -0.000001174 -0.000001896 2 9 -0.000000568 -0.000000258 0.000000688 3 9 0.000002567 0.000002046 0.000001127 4 8 -0.000000033 0.000001222 -0.000000177 5 7 0.000000496 0.000001520 0.000000571 6 7 -0.000001153 -0.000000419 0.000002899 7 7 -0.000002330 0.000000247 0.000000717 8 7 0.000000705 0.000000674 0.000001189 9 7 -0.000000269 -0.000000052 0.000001454 10 6 -0.000002700 0.000001656 0.000001163 11 6 -0.000000300 0.000002716 0.000000462 12 6 -0.000001575 -0.000002025 -0.000000658 13 6 0.000001065 0.000000604 -0.000000950 14 6 0.000000199 -0.000001398 -0.000000920 15 6 0.000001215 0.000000923 -0.000000609 16 6 -0.000000256 -0.000001708 -0.000000423 17 6 -0.000001097 -0.000001476 -0.000000029 18 6 -0.000000347 -0.000001061 -0.000004469 19 6 -0.000001574 0.000000552 0.000000770 20 6 -0.000001092 -0.000001292 0.000000626 21 6 -0.000001324 -0.000000117 -0.000001334 22 6 -0.000001647 -0.000000696 0.000000261 23 6 -0.000000993 -0.000000006 0.000000552 24 6 0.000000596 0.000000155 -0.000000161 25 6 -0.000000961 0.000000316 -0.000000992 26 6 0.000001241 -0.000000039 0.000001213 27 6 0.000002352 0.000000714 -0.000000021 28 6 0.000000333 0.000001331 0.000001241 29 6 0.000003282 0.000000796 -0.000000051 30 6 0.000000730 0.000000964 -0.000002111 31 6 0.000001128 -0.000000205 0.000000023 32 1 -0.000001780 0.000001676 0.000002482 33 1 -0.000000950 -0.000000131 0.000000584 34 1 -0.000000004 -0.000000725 0.000001464 35 1 0.000000033 -0.000000392 -0.000001351 36 1 -0.000001329 -0.000001913 -0.000001779 37 1 -0.000001596 -0.000001530 -0.000001024 38 1 -0.000002094 -0.000000913 -0.000000319 39 1 -0.000000055 0.000000594 0.000000754 40 1 0.000000572 0.000000230 0.000000616 41 1 0.000001158 0.000001261 0.000000449 42 1 0.000001771 0.000000634 0.000000667 43 1 0.000001066 -0.000000344 0.000000311 44 1 -0.000000622 -0.000000662 -0.000000434 45 1 -0.000001190 -0.000000512 0.000000829 46 1 0.000001875 -0.000000537 -0.000001039 47 1 0.000002307 -0.000000595 -0.000001463 48 1 0.000002370 -0.000000653 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004469 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002030 RMS 0.000000533 Search for a local minimum. Step number 104 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= -9.78D-11 DEPred=-4.45D-10 R= 2.20D-01 Trust test= 2.20D-01 RLast= 5.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 -1 Eigenvalues --- 0.00185 0.00252 0.00319 0.00429 0.00642 Eigenvalues --- 0.00680 0.00766 0.00981 0.01427 0.01457 Eigenvalues --- 0.01573 0.01801 0.01863 0.01926 0.02059 Eigenvalues --- 0.02113 0.02141 0.02154 0.02169 0.02180 Eigenvalues --- 0.02201 0.02231 0.02239 0.02261 0.02270 Eigenvalues --- 0.02308 0.02348 0.02449 0.02459 0.02534 Eigenvalues --- 0.02591 0.03629 0.03746 0.04477 0.04671 Eigenvalues --- 0.04811 0.04831 0.05261 0.05427 0.05582 Eigenvalues --- 0.05685 0.05788 0.05830 0.06412 0.07323 Eigenvalues --- 0.08071 0.08578 0.08994 0.09153 0.12175 Eigenvalues --- 0.13272 0.13872 0.14202 0.14641 0.15129 Eigenvalues --- 0.15218 0.15717 0.15783 0.15854 0.15942 Eigenvalues --- 0.15990 0.16015 0.16141 0.16520 0.17325 Eigenvalues --- 0.17513 0.18768 0.19658 0.19945 0.21070 Eigenvalues --- 0.22064 0.22233 0.22390 0.22670 0.23055 Eigenvalues --- 0.23220 0.23351 0.24090 0.24555 0.24838 Eigenvalues --- 0.25123 0.25575 0.26422 0.26972 0.27139 Eigenvalues --- 0.27886 0.28565 0.29041 0.30911 0.31226 Eigenvalues --- 0.33597 0.34116 0.35654 0.36065 0.37516 Eigenvalues --- 0.37750 0.38322 0.39461 0.41226 0.41575 Eigenvalues --- 0.42073 0.43238 0.43742 0.44710 0.45203 Eigenvalues --- 0.45873 0.46122 0.46466 0.47060 0.47646 Eigenvalues --- 0.47845 0.48148 0.48743 0.49168 0.49665 Eigenvalues --- 0.49990 0.50392 0.50486 0.51688 0.52224 Eigenvalues --- 0.53083 0.53795 0.54059 0.55508 0.58597 Eigenvalues --- 0.59589 0.61152 0.62106 0.62419 0.63234 Eigenvalues --- 0.64175 0.64752 0.66038 0.67225 0.68799 Eigenvalues --- 0.74608 0.78157 1.38367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.54935793D-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: 0.57902 0.42098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00001 0.00000 -0.00001 3.27788 R2 3.23835 -0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71737 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 0.00000 2.45687 R14 2.60014 -0.00000 -0.00000 -0.00001 -0.00001 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 0.00000 -0.00000 2.03633 R18 2.92366 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95114 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00001 2.88938 R24 2.83258 0.00000 -0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69879 0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63945 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62573 0.00000 -0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60774 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0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00001 -3.13378 D99 3.13926 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D100 0.00541 -0.00000 -0.00000 -0.00001 -0.00001 0.00540 D101 3.13456 0.00000 -0.00000 0.00001 0.00001 3.13457 D102 -0.01707 0.00000 0.00000 0.00001 0.00001 -0.01706 D103 -0.00496 -0.00000 -0.00000 0.00001 0.00000 -0.00496 D104 3.12659 0.00000 0.00000 0.00000 0.00001 3.12660 D105 0.03259 -0.00000 0.00001 -0.00001 -0.00000 0.03258 D106 -3.13462 -0.00000 0.00001 -0.00001 -0.00001 -3.13462 D107 -3.11113 0.00000 0.00000 -0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 -0.00000 0.00000 0.00486 D109 -3.13946 -0.00000 -0.00000 -0.00001 -0.00001 -3.13947 D110 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D111 0.01228 -0.00000 -0.00001 -0.00000 -0.00001 0.01227 D112 -3.13191 -0.00000 -0.00001 0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00495 0.00000 0.00001 0.00001 0.00001 -0.00493 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00001 0.00000 0.00001 3.13925 D117 -0.00627 0.00000 -0.00000 0.00001 0.00001 -0.00627 D118 3.12993 -0.00000 -0.00000 0.00000 0.00000 3.12994 D119 -3.13916 -0.00000 -0.00000 -0.00000 -0.00001 -3.13917 D120 -0.00295 -0.00000 -0.00000 -0.00000 -0.00001 -0.00296 D121 3.11709 -0.00000 -0.00000 -0.00000 -0.00001 3.11709 D122 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 -0.00000 0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 -0.00000 0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.725558D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904994 8.064266 6.675681 2 9 0 -1.752091 11.004193 3.035849 3 9 0 2.296322 9.258798 -0.100030 4 8 0 1.182298 8.323106 4.443766 5 7 0 1.088868 11.261549 5.002159 6 7 0 2.345377 11.047030 5.440352 7 7 0 2.230175 12.965974 4.247766 8 7 0 -0.469177 7.321263 6.504808 9 7 0 3.560774 4.031864 12.060180 10 6 0 2.985815 12.095767 4.963110 11 6 0 1.043365 12.403344 4.290509 12 6 0 0.041204 10.303143 5.229382 13 6 0 0.060700 9.131442 4.219256 14 6 0 -1.251240 8.299381 4.378401 15 6 0 -1.236362 7.070972 3.468121 16 6 0 -1.416647 7.872524 5.805722 17 6 0 -2.172761 7.350937 8.051045 18 6 0 -0.872585 7.022497 7.785896 19 6 0 2.813050 4.542573 11.337327 20 6 0 0.073906 6.393681 8.712179 21 6 0 -0.174353 6.353327 10.086973 22 6 0 0.717548 5.746442 10.949452 23 6 0 1.888253 5.170110 10.448212 24 6 0 2.150191 5.213576 9.076942 25 6 0 1.249498 5.820092 8.221395 26 6 0 0.169080 9.642183 2.794992 27 6 0 1.207095 9.217003 1.972980 28 6 0 1.289292 9.684024 0.674069 29 6 0 0.369480 10.570377 0.144971 30 6 0 -0.666696 11.007044 0.957909 31 6 0 -0.744669 10.537901 2.253326 32 1 0 4.037232 12.242230 5.144342 33 1 0 0.133758 12.770097 3.844092 34 1 0 1.064418 7.914939 5.314797 35 1 0 -2.087820 8.945201 4.109633 36 1 0 -2.732571 7.191871 8.956076 37 1 0 -1.064046 6.817187 10.490093 38 1 0 0.522169 5.721160 12.011691 39 1 0 3.056742 4.769666 8.691764 40 1 0 1.444436 5.849678 7.159623 41 1 0 1.945720 8.532848 2.358652 42 1 0 0.472465 10.911541 -0.874151 43 1 0 -1.409210 11.707131 0.604460 44 1 0 -0.910998 10.826162 5.183060 45 1 0 0.174132 9.901053 6.231358 46 1 0 -0.369850 6.454994 3.699074 47 1 0 -2.138617 6.477991 3.608781 48 1 0 -1.178035 7.372877 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818789 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664161 4.216764 4.771022 0.000000 5 N 5.382771 3.464629 5.612601 2.992487 0.000000 6 N 6.163547 4.751075 5.822028 3.125012 1.347904 7 N 7.502764 4.601714 5.714093 4.763683 2.185579 8 N 2.552343 5.219532 7.417946 2.824705 4.495699 9 N 9.330555 12.580877 13.296255 9.059894 10.401650 10 C 7.340812 5.230069 5.844586 4.213711 2.072644 11 C 6.332943 3.368437 5.543907 4.085478 1.346184 12 C 3.972962 2.918726 5.880378 2.416575 1.437975 13 C 3.996027 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060932 5.793274 2.434532 3.826176 15 C 3.749588 3.990371 5.477056 2.893033 5.031988 16 C 1.734581 4.194290 7.112370 2.968580 4.290549 17 C 1.713660 6.218958 9.489608 5.021355 5.935219 18 C 2.539399 6.260222 8.788108 4.133275 5.437467 19 C 8.174918 11.467675 12.382363 8.029506 9.394242 20 C 3.976433 7.537360 9.529064 4.813581 6.204074 21 C 4.692614 8.592913 10.877547 6.129137 7.179255 22 C 6.063022 9.816729 11.701292 7.012784 8.119395 23 C 6.751545 10.110972 11.320305 6.818588 8.210003 24 C 6.280715 9.233301 10.030054 5.663242 7.369412 25 C 4.968436 7.923025 9.064583 4.532116 6.324455 26 C 5.196104 2.367273 3.612935 2.342014 2.887896 27 C 6.352438 3.616700 2.342121 2.627632 3.656510 28 C 7.499000 4.070732 1.339461 4.009260 4.610978 29 C 7.723532 3.611985 2.343712 4.918388 4.958580 30 C 6.809026 2.344340 3.599315 4.772159 4.416190 31 C 5.508457 1.358186 4.052408 3.662861 3.382545 32 H 8.245901 6.284484 6.279735 4.899080 3.110434 33 H 6.276683 2.707047 5.706313 4.608120 2.128162 34 H 4.198874 4.761283 5.713484 0.969119 3.361270 35 H 2.833447 2.346311 6.086075 3.345493 4.031553 36 H 2.447653 7.109446 10.562907 6.080036 6.840989 37 H 4.415205 8.577306 11.375599 6.623589 7.382737 38 H 6.760813 10.660602 12.741911 8.029906 8.952686 39 H 7.103610 9.694512 9.900817 5.846876 7.722062 40 H 4.904706 7.334325 8.065382 3.682723 5.836902 41 H 6.510432 4.498883 2.587478 2.230359 3.894628 42 H 8.747237 4.499482 2.580169 5.956853 5.918908 43 H 7.236544 2.554084 4.496844 5.736533 5.077273 44 H 3.719141 2.312930 6.376093 3.345704 2.054690 45 H 3.612787 3.890826 6.708402 2.588784 2.049054 46 H 4.228108 4.800590 5.422452 2.540389 5.189302 47 H 3.536874 4.578663 6.415361 3.889747 5.936378 48 H 4.640897 3.726990 4.690218 3.248678 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651579 0.000000 9 N 9.721722 11.942471 7.610704 0.000000 10 C 1.318245 1.356455 6.091773 10.757579 0.000000 11 C 2.203851 1.314115 5.746168 11.695589 2.078487 12 C 2.430450 3.584108 3.283110 9.918474 3.457620 13 C 3.221847 4.405799 2.963320 9.986807 4.230465 14 C 4.648975 5.823608 2.467782 10.018828 5.719010 15 C 5.703296 6.883006 3.142083 10.299135 6.731295 16 C 4.935971 6.455212 1.300119 8.868125 6.158527 17 C 6.394560 8.085754 2.300854 7.743567 7.658960 18 C 5.661601 7.580923 1.375931 6.846025 6.970899 19 C 8.792098 11.025211 6.468954 1.158634 9.884898 20 C 6.125201 8.232588 2.455164 5.380106 7.419469 21 C 7.069015 9.143587 3.722328 4.820157 8.319630 22 C 7.816409 9.966056 4.862431 3.501061 9.016388 23 C 7.734715 9.966842 5.073005 2.586768 8.902568 24 C 6.876923 9.133838 4.233120 3.505125 8.061416 25 C 6.021299 8.234991 2.855526 4.824524 7.281162 26 C 3.702403 4.172080 4.422304 11.350021 4.319121 27 C 4.082567 4.502902 5.190490 11.583483 4.515750 28 C 5.068585 4.942446 6.532410 12.913175 5.204860 29 C 5.672074 5.102352 7.190801 13.960972 5.690913 30 C 5.400600 4.801295 6.662739 13.776250 5.528815 31 C 4.468191 4.327011 5.338330 12.531551 4.866866 32 H 2.092486 2.143153 6.809883 10.745508 1.076927 33 H 3.226184 2.143895 6.093663 12.474184 3.137061 34 H 3.386239 5.292494 2.029900 8.173754 4.614625 35 H 5.083476 5.901760 3.315726 10.920563 6.032932 36 H 7.280667 8.951943 3.338923 7.695927 8.525955 37 H 7.417252 9.360882 4.060844 5.622469 8.649411 38 H 8.652830 10.755609 5.819696 3.476951 9.817721 39 H 7.105140 9.360116 4.870886 3.484915 8.220683 40 H 5.547978 7.729034 2.501252 5.639042 6.798099 41 H 3.997213 4.827242 4.948765 10.816049 4.534246 42 H 6.587799 5.791742 8.259892 14.972125 6.464746 43 H 6.157800 5.301272 7.411721 14.657558 6.202025 44 H 3.273982 3.914145 3.771809 10.651479 4.104318 45 H 2.579391 4.189951 2.672815 8.938226 3.785602 46 H 5.611711 7.032357 2.938100 9.551412 6.684055 47 H 6.658601 7.847838 3.447478 10.482974 7.723562 48 H 5.917155 6.798901 4.142323 11.246169 6.789024 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857274 3.896298 2.547962 1.528993 0.000000 16 C 5.373626 2.892301 2.506851 1.498937 2.477775 17 C 7.071910 4.645314 4.779242 3.903468 4.685981 18 C 6.696424 4.258334 4.247304 3.658529 4.333344 19 C 10.704258 8.841622 8.905059 8.891496 9.204072 20 C 7.523766 5.235918 5.261356 4.916232 5.447538 21 C 8.466672 6.264480 6.496405 6.126550 6.741817 22 C 9.421359 7.344397 7.562090 7.319313 7.844900 23 C 9.536814 7.549557 7.604735 7.516074 7.880240 24 C 8.707913 6.719764 6.581243 6.570252 6.810105 25 C 7.670304 5.523573 5.328733 5.212405 5.507978 26 C 3.259594 2.525762 1.516947 2.515474 3.006575 27 C 3.943414 3.625349 2.523351 3.559704 3.579298 28 C 4.531426 4.763602 3.792511 4.700385 4.584070 29 C 4.582508 5.102001 4.331937 5.070117 5.086049 30 C 3.997522 4.386579 3.831889 4.401465 4.703014 31 C 3.290449 3.087008 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132795 6.640833 7.573798 33 H 1.077581 2.830805 3.658674 4.710733 5.873551 34 H 4.603844 2.599573 1.920297 2.527234 3.068564 35 H 4.668596 2.762351 2.159362 1.090497 2.156212 36 H 7.948877 5.591251 5.831103 4.937208 5.689544 37 H 8.607041 6.406914 6.778217 6.291639 7.028670 38 H 10.224474 8.199123 8.518510 8.249808 8.826495 39 H 9.038681 7.190335 6.928541 7.044338 7.142353 40 H 7.165418 5.052548 4.618491 4.582894 4.722863 41 H 4.418942 3.873269 2.715411 3.788726 3.673370 42 H 5.406026 6.148922 5.411201 6.114232 6.043623 43 H 4.481829 5.046265 4.675635 5.087273 5.452009 44 H 2.665273 1.087374 2.178345 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833812 4.199325 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691455 3.500069 2.167305 1.088796 48 H 5.807270 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477634 3.712920 1.397100 26 C 3.835455 6.193555 5.732097 10.294079 6.750919 27 C 4.835448 7.200591 6.552169 10.588690 7.394056 28 C 6.077623 8.476373 7.895285 11.935721 8.770105 29 C 6.520181 8.906952 8.515511 12.945049 9.535681 30 C 5.821420 8.120834 7.908250 12.713391 9.053193 31 C 4.491693 6.768290 6.556201 11.450781 7.717604 32 H 7.019726 8.422451 7.637390 9.956726 7.914729 33 H 5.498906 7.237802 7.041693 11.446367 8.022501 34 H 2.529524 4.276036 3.264164 7.120493 3.851953 35 H 2.116087 4.252484 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731866 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663075 3.397059 39 H 6.161832 5.866956 4.619032 2.666451 3.396344 40 H 3.756429 4.016531 2.671387 4.586374 2.141196 41 H 4.860435 7.124755 6.299125 9.863628 6.960389 42 H 7.577933 9.966657 9.588025 13.970049 10.605075 43 H 6.461996 8.660894 8.591088 13.577658 9.806503 44 H 3.060615 4.679164 4.609132 9.551284 5.750792 45 H 2.612791 3.914366 3.434864 7.857996 4.297229 46 H 2.746478 4.795086 4.156551 8.493004 5.033080 47 H 2.700465 4.527351 4.398592 9.380579 5.563005 48 H 3.426836 5.714417 5.382092 10.168004 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006716 9.053884 9.029218 7.937269 6.724695 27 C 8.714696 9.636467 9.416522 8.208722 7.112207 28 C 10.091510 11.018845 10.782767 9.556900 8.479015 29 C 10.813079 11.837581 11.731426 10.566284 9.411072 30 C 10.258621 11.376335 11.430810 10.364256 9.128773 31 C 8.899548 10.035874 10.144044 9.126357 7.864622 32 H 8.766198 9.322814 9.097474 8.272137 7.647456 33 H 8.957870 10.007931 10.220199 9.410086 8.289043 34 H 5.171736 6.047482 5.879179 4.757100 3.587611 35 H 6.790269 8.055139 8.380815 7.520632 6.149031 36 H 2.920028 4.238648 5.259848 5.269689 4.275325 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304936 9.114510 8.760839 7.496318 6.497348 42 H 11.888731 12.904878 12.773582 11.589038 10.452540 43 H 10.959295 12.127315 12.268064 11.252491 9.987175 44 H 6.678119 7.855380 8.218794 7.485607 6.241791 45 H 5.251054 6.310032 6.565204 5.828773 4.665930 46 H 6.391699 7.365627 7.231931 6.067387 4.845284 47 H 6.770587 7.910644 8.043883 7.063526 5.760934 48 H 7.795469 8.883880 8.868127 7.746124 6.474167 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219414 5.217202 5.837716 6.421931 6.417074 33 H 3.299350 4.156632 4.572544 4.310201 3.475506 34 H 3.183460 3.589355 4.971578 5.853323 5.616079 35 H 2.703269 3.936449 4.873792 4.939440 4.025439 36 H 7.237579 8.269568 9.538231 9.933408 9.099124 37 H 8.289498 9.135557 10.493393 11.097882 10.419948 38 H 10.022306 10.652031 12.034719 12.820190 12.310161 39 H 8.176302 8.266925 9.568607 10.673205 10.610437 40 H 5.921117 6.188415 7.535828 8.523256 8.337659 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373384 2.160342 1.079989 44 H 2.875976 4.168971 5.145557 5.204555 4.236072 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356483 3.618681 4.725468 5.487681 5.321960 47 H 3.999978 4.622967 5.535499 5.919135 5.450321 48 H 2.664989 3.048440 3.806713 4.220473 3.951937 31 32 33 34 35 31 C 0.000000 32 H 5.842027 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252820 5.157679 0.000000 35 H 2.790453 7.032587 4.431225 3.528522 0.000000 36 H 7.750776 9.266373 8.091033 5.310260 5.194023 37 H 9.043786 9.166852 9.002289 5.702553 6.803442 38 H 10.955892 10.101510 10.795742 7.067892 8.924629 39 H 9.443344 8.329752 9.800543 5.026530 8.055900 40 H 7.130454 7.186701 7.784782 2.795193 5.600137 41 H 3.357011 5.088615 4.841902 3.145997 4.416493 42 H 3.376704 7.120431 5.082398 6.901674 5.937984 43 H 2.127786 7.110596 3.742441 6.533516 4.513869 44 H 2.948576 5.147011 2.581323 3.520631 2.464786 45 H 4.132132 4.646101 3.732570 2.361640 3.245273 46 H 4.347506 7.416419 6.336811 2.607514 3.053049 47 H 4.501469 8.586356 6.694002 3.903172 2.518046 48 H 3.199107 7.636120 5.733035 3.698599 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838694 10.154469 7.450115 5.522682 42 H 10.988246 12.176643 13.891992 11.657951 9.545088 43 H 9.585841 11.034330 13.026396 11.553252 9.242469 44 H 5.546337 6.652812 8.645532 8.045813 5.849809 45 H 4.817954 5.401865 7.141770 6.379198 4.346147 46 H 5.810465 6.836010 8.392486 6.285604 3.953915 47 H 5.427335 6.972963 8.846551 7.466381 5.083456 48 H 6.717029 8.086101 9.876453 7.999749 5.623561 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625732 6.213780 4.689126 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387635 6.440861 6.184000 4.647813 4.310882 47 H 4.739944 6.824280 6.074693 4.784558 4.893268 48 H 3.332812 5.111117 4.706338 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115623665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717597863 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000042 0.000024 -0.000020 Rot= 1.000000 -0.000001 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 -0.000001753 -0.000001553 2 9 0.000000223 -0.000000589 -0.000000766 3 9 0.000002463 0.000001685 0.000001034 4 8 0.000000591 0.000000416 0.000000485 5 7 -0.000001699 0.000000349 0.000000799 6 7 -0.000001125 0.000000886 0.000001238 7 7 -0.000001491 0.000001025 0.000001598 8 7 0.000000272 -0.000000536 -0.000000921 9 7 -0.000001319 0.000000533 0.000000779 10 6 -0.000000983 0.000001447 0.000001881 11 6 -0.000001180 0.000000411 0.000000920 12 6 -0.000000658 -0.000000073 0.000000035 13 6 0.000000528 0.000000326 0.000000050 14 6 0.000000584 -0.000000394 -0.000000692 15 6 0.000001602 -0.000000534 -0.000001025 16 6 -0.000000114 -0.000000811 -0.000001067 17 6 -0.000000883 -0.000001537 -0.000001588 18 6 -0.000000758 -0.000000772 -0.000000510 19 6 -0.000001055 0.000000164 0.000000781 20 6 -0.000000501 -0.000000446 -0.000000464 21 6 -0.000001343 -0.000000985 -0.000000375 22 6 -0.000001441 -0.000000614 -0.000000217 23 6 -0.000000964 -0.000000004 0.000000231 24 6 -0.000000358 0.000000260 0.000000393 25 6 -0.000000002 -0.000000177 0.000000088 26 6 0.000000672 0.000000303 -0.000000035 27 6 0.000001248 0.000000989 0.000000606 28 6 0.000001788 0.000001252 0.000000632 29 6 0.000001611 0.000000767 0.000000415 30 6 0.000001154 0.000000185 -0.000000084 31 6 0.000000640 -0.000000021 -0.000000161 32 1 -0.000001494 0.000001705 0.000002393 33 1 -0.000000991 0.000000034 0.000000619 34 1 0.000000421 0.000000356 0.000000223 35 1 0.000000581 -0.000000975 -0.000001125 36 1 -0.000001084 -0.000001908 -0.000001752 37 1 -0.000001707 -0.000001413 -0.000000977 38 1 -0.000001966 -0.000000916 -0.000000411 39 1 0.000000128 0.000000786 0.000000769 40 1 0.000000386 0.000000272 0.000000055 41 1 0.000001595 0.000001146 0.000000830 42 1 0.000002034 0.000001021 0.000000451 43 1 0.000001000 -0.000000081 -0.000000391 44 1 -0.000000842 -0.000000476 -0.000000230 45 1 -0.000001007 -0.000000184 0.000000101 46 1 0.000001812 -0.000000056 -0.000000605 47 1 0.000001830 -0.000000880 -0.000001565 48 1 0.000001988 -0.000000180 -0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002463 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000069 Search for a local minimum. Step number 105 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 DE= -2.57D-10 DEPred=-2.73D-10 R= 9.43D-01 Trust test= 9.43D-01 RLast= 2.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 1 Eigenvalues --- 0.00173 0.00247 0.00417 0.00526 0.00623 Eigenvalues --- 0.00745 0.00790 0.01015 0.01446 0.01558 Eigenvalues --- 0.01729 0.01836 0.01897 0.01982 0.02101 Eigenvalues --- 0.02147 0.02155 0.02156 0.02171 0.02197 Eigenvalues --- 0.02205 0.02241 0.02246 0.02268 0.02289 Eigenvalues --- 0.02326 0.02357 0.02453 0.02522 0.02600 Eigenvalues --- 0.02726 0.03730 0.03843 0.04501 0.04816 Eigenvalues --- 0.04864 0.04990 0.05295 0.05579 0.05638 Eigenvalues --- 0.05690 0.05804 0.05851 0.06858 0.07033 Eigenvalues --- 0.07966 0.08829 0.09118 0.09327 0.12480 Eigenvalues --- 0.13514 0.13787 0.14323 0.14943 0.14994 Eigenvalues --- 0.15276 0.15750 0.15833 0.15896 0.15977 Eigenvalues --- 0.16013 0.16091 0.16130 0.16521 0.17368 Eigenvalues --- 0.17700 0.18907 0.19964 0.20560 0.21614 Eigenvalues --- 0.22095 0.22255 0.22593 0.22816 0.23116 Eigenvalues --- 0.23281 0.23436 0.24316 0.24505 0.24859 Eigenvalues --- 0.25108 0.25507 0.26546 0.27207 0.27339 Eigenvalues --- 0.28521 0.28739 0.29590 0.31378 0.32085 Eigenvalues --- 0.34388 0.35310 0.35839 0.36376 0.37355 Eigenvalues --- 0.37845 0.39022 0.40521 0.41622 0.42392 Eigenvalues --- 0.43074 0.43748 0.44651 0.45180 0.45423 Eigenvalues --- 0.45928 0.46144 0.46951 0.47291 0.47921 Eigenvalues --- 0.48340 0.49067 0.49216 0.49532 0.49906 Eigenvalues --- 0.50340 0.50888 0.51832 0.52339 0.52820 Eigenvalues --- 0.54075 0.54259 0.56035 0.58486 0.59548 Eigenvalues --- 0.61182 0.62185 0.62398 0.63530 0.64575 Eigenvalues --- 0.64742 0.64791 0.66450 0.67513 0.68546 Eigenvalues --- 0.74546 0.78189 1.38772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.28487880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73215330D-03 Quartic linear search produced a step of -0.07283. Iteration 1 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 0.00000 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 -0.00000 2.05564 R21 2.95115 0.00000 -0.00000 0.00000 -0.00000 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 -0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 -0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 -0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 -0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 -0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 0.00000 1.92719 A23 1.86251 0.00000 -0.00000 0.00000 -0.00000 1.86251 A24 1.90328 0.00000 0.00000 -0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91250 -0.00000 -0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 -0.00000 -0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 -0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 0.00000 -0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 -0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 0.00000 -0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 -0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 0.00000 2.15597 A42 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A43 2.11098 0.00000 -0.00000 0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 -0.00000 0.00000 -0.00000 2.24270 A45 1.99028 0.00000 -0.00000 0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 -0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 -0.00000 0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 -0.00000 0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 -0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 -0.00000 -0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 -0.00000 0.00000 0.00000 2.07833 A65 2.09773 0.00000 0.00000 -0.00000 0.00000 2.09773 A66 2.10060 -0.00000 -0.00000 0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 -0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A70 2.08740 0.00000 -0.00000 0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 0.00000 2.07184 A73 2.07432 0.00000 0.00000 -0.00000 0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 A76 2.09480 0.00000 -0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 0.00000 2.07739 A79 2.12432 -0.00000 -0.00000 0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 -0.00000 0.00000 2.08146 A81 2.07658 0.00000 0.00000 -0.00000 0.00000 2.07659 A82 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 -0.00000 -0.00000 0.00000 -0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00000 -0.00000 3.14442 A85 3.14251 -0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13546 -0.00000 -0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 -0.00000 0.00000 0.00000 0.00628 D4 -3.10944 0.00000 -0.00000 0.00000 -0.00000 -3.10944 D5 1.14842 0.00000 -0.00000 -0.00000 -0.00000 1.14841 D6 -0.95340 -0.00000 -0.00000 -0.00000 -0.00000 -0.95341 D7 -3.03070 0.00000 -0.00000 0.00000 -0.00000 -3.03070 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07642 -0.00000 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0.00000 0.00000 0.00000 0.00540 D101 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 -0.00000 -0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 -0.00000 -0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 -0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 -0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 -0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 -0.00000 0.00000 -0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 -0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.889836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064255 6.675678 2 9 0 -1.752088 11.004199 3.035853 3 9 0 2.296314 9.258790 -0.100033 4 8 0 1.182299 8.323107 4.443766 5 7 0 1.088872 11.261550 5.002158 6 7 0 2.345382 11.047028 5.440344 7 7 0 2.230179 12.965972 4.247760 8 7 0 -0.469176 7.321269 6.504811 9 7 0 3.560772 4.031864 12.060183 10 6 0 2.985822 12.095763 4.963100 11 6 0 1.043368 12.403345 4.290509 12 6 0 0.041208 10.303145 5.229383 13 6 0 0.060702 9.131444 4.219258 14 6 0 -1.251240 8.299384 4.378403 15 6 0 -1.236364 7.070976 3.468122 16 6 0 -1.416647 7.872525 5.805723 17 6 0 -2.172765 7.350926 8.051042 18 6 0 -0.872586 7.022497 7.785897 19 6 0 2.813048 4.542574 11.337330 20 6 0 0.073906 6.393683 8.712180 21 6 0 -0.174361 6.353316 10.086973 22 6 0 0.717540 5.746431 10.949452 23 6 0 1.888253 5.170112 10.448215 24 6 0 2.150198 5.213591 9.076946 25 6 0 1.249505 5.820106 8.221399 26 6 0 0.169080 9.642184 2.794994 27 6 0 1.207092 9.217001 1.972980 28 6 0 1.289287 9.684020 0.674067 29 6 0 0.369476 10.570374 0.144970 30 6 0 -0.666696 11.007044 0.957910 31 6 0 -0.744668 10.537904 2.253328 32 1 0 4.037239 12.242223 5.144326 33 1 0 0.133760 12.770100 3.844096 34 1 0 1.064421 7.914942 5.314799 35 1 0 -2.087819 8.945206 4.109636 36 1 0 -2.732577 7.191854 8.956070 37 1 0 -1.064060 6.817164 10.490091 38 1 0 0.522154 5.721138 12.011689 39 1 0 3.056756 4.769692 8.691770 40 1 0 1.444450 5.849702 7.159628 41 1 0 1.945716 8.532845 2.358652 42 1 0 0.472460 10.911536 -0.874152 43 1 0 -1.409209 11.707133 0.604462 44 1 0 -0.910993 10.826166 5.183062 45 1 0 0.174137 9.901056 6.231359 46 1 0 -0.369853 6.454997 3.699074 47 1 0 -2.138620 6.477996 3.608783 48 1 0 -1.178038 7.372883 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664165 4.216764 4.771021 0.000000 5 N 5.382784 3.464627 5.612603 2.992487 0.000000 6 N 6.163561 4.751071 5.822025 3.125008 1.347904 7 N 7.502777 4.601709 5.714095 4.763683 2.185579 8 N 2.552343 5.219531 7.417943 2.824704 4.495697 9 N 9.330554 12.580877 13.296257 9.059895 10.401652 10 C 7.340827 5.230065 5.844583 4.213708 2.072644 11 C 6.332956 3.368434 5.543911 4.085478 1.346184 12 C 3.972974 2.918726 5.880379 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749581 3.990371 5.477050 2.893034 5.031987 16 C 1.734581 4.194291 7.112367 2.968581 4.290551 17 C 1.713660 6.218963 9.489607 5.021358 5.935230 18 C 2.539399 6.260223 8.788107 4.133277 5.437471 19 C 8.174918 11.467675 12.382365 8.029507 9.394244 20 C 3.976433 7.537360 9.529063 4.813582 6.204075 21 C 4.692614 8.592918 10.877551 6.129143 7.179266 22 C 6.063022 9.816733 11.701295 7.012789 8.119404 23 C 6.751544 10.110972 11.320306 6.818589 8.210004 24 C 6.280715 9.233297 10.030051 5.663239 7.369404 25 C 4.968436 7.923021 9.064578 4.532112 6.324446 26 C 5.196106 2.367273 3.612935 2.342013 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610979 29 C 7.723532 3.611985 2.343712 4.918387 4.958581 30 C 6.809029 2.344339 3.599315 4.772158 4.416190 31 C 5.508461 1.358186 4.052408 3.662861 3.382543 32 H 8.245915 6.284479 6.279729 4.899076 3.110434 33 H 6.276694 2.707044 5.706320 4.608122 2.128161 34 H 4.198878 4.761284 5.713483 0.969119 3.361268 35 H 2.833448 2.346312 6.086072 3.345492 4.031552 36 H 2.447652 7.109452 10.562906 6.080039 6.841003 37 H 4.415205 8.577314 11.375604 6.623597 7.382756 38 H 6.760813 10.660608 12.741917 8.029913 8.952701 39 H 7.103610 9.694506 9.900812 5.846869 7.722047 40 H 4.904707 7.334318 8.065373 3.682711 5.836884 41 H 6.510432 4.498882 2.587479 2.230358 3.894629 42 H 8.747237 4.499481 2.580169 5.956852 5.918909 43 H 7.236547 2.554084 4.496844 5.736533 5.077272 44 H 3.719154 2.312930 6.376095 3.345704 2.054689 45 H 3.612800 3.890826 6.708403 2.588784 2.049054 46 H 4.228102 4.800590 5.422445 2.540388 5.189301 47 H 3.536863 4.578664 6.415354 3.889747 5.936378 48 H 4.640891 3.726990 4.690212 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651577 0.000000 9 N 9.721726 11.942475 7.610704 0.000000 10 C 1.318245 1.356455 6.091771 10.757584 0.000000 11 C 2.203851 1.314115 5.746165 11.695591 2.078488 12 C 2.430450 3.584108 3.283107 9.918474 3.457620 13 C 3.221844 4.405797 2.963319 9.986807 4.230462 14 C 4.648974 5.823606 2.467781 10.018829 5.719008 15 C 5.703293 6.883003 3.142086 10.299137 6.731292 16 C 4.935973 6.455214 1.300119 8.868125 6.158529 17 C 6.394574 8.085766 2.300854 7.743567 7.658974 18 C 5.661607 7.580928 1.375931 6.846025 6.970905 19 C 8.792103 11.025215 6.468955 1.158634 9.884903 20 C 6.125205 8.232590 2.455165 5.380106 7.419472 21 C 7.069031 9.143601 3.722330 4.820157 8.319647 22 C 7.816423 9.966069 4.862432 3.501061 9.016403 23 C 7.734719 9.966845 5.073005 2.586768 8.902572 24 C 6.876915 9.133830 4.233120 3.505124 8.061407 25 C 6.021289 8.234982 2.855526 4.824523 7.281152 26 C 3.702399 4.172078 4.422302 11.350021 4.319117 27 C 4.082562 4.502901 5.190488 11.583484 4.515747 28 C 5.068582 4.942446 6.532408 12.913177 5.204857 29 C 5.672071 5.102352 7.190799 13.960973 5.690909 30 C 5.400595 4.801292 6.662737 13.776251 5.528810 31 C 4.468187 4.327008 5.338328 12.531551 4.866862 32 H 2.092486 2.143154 6.809882 10.745515 1.076928 33 H 3.226183 2.143895 6.093660 12.474184 3.137061 34 H 3.386234 5.292491 2.029901 8.173755 4.614621 35 H 5.083474 5.901758 3.315726 10.920563 6.032929 36 H 7.280684 8.951959 3.338923 7.695926 8.525973 37 H 7.417276 9.360905 4.060846 5.622469 8.649438 38 H 8.652852 10.755629 5.819697 3.476952 9.817745 39 H 7.105123 9.360099 4.870886 3.484914 8.220665 40 H 5.547956 7.729013 2.501251 5.639041 6.798076 41 H 3.997208 4.827242 4.948763 10.816050 4.534242 42 H 6.587796 5.791742 8.259890 14.972126 6.464742 43 H 6.157796 5.301269 7.411720 14.657558 6.202021 44 H 3.273982 3.914145 3.771806 10.651479 4.104318 45 H 2.579392 4.189951 2.672813 8.938226 3.785603 46 H 5.611708 7.032355 2.938103 9.551415 6.684052 47 H 6.658599 7.847836 3.447482 10.482976 7.723560 48 H 5.917151 6.798898 4.142325 11.246171 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477774 17 C 7.071920 4.645324 4.779246 3.903468 4.685977 18 C 6.696428 4.258337 4.247305 3.658529 4.333344 19 C 10.704259 8.841622 8.905059 8.891497 9.204075 20 C 7.523767 5.235918 5.261355 4.916232 5.447539 21 C 8.466682 6.264487 6.496409 6.126551 6.741816 22 C 9.421369 7.344403 7.562094 7.319314 7.844901 23 C 9.536815 7.549557 7.604736 7.516075 7.880242 24 C 8.707905 6.719758 6.581239 6.570252 6.810110 25 C 7.670294 5.523566 5.328728 5.212405 5.507982 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943416 3.625349 2.523350 3.559702 3.579294 28 C 4.531429 4.763604 3.792511 4.700382 4.584065 29 C 4.582510 5.102002 4.331937 5.070115 5.086044 30 C 3.997523 4.386580 3.831889 4.401464 4.703011 31 C 3.290448 3.087008 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132791 6.640831 7.573794 33 H 1.077581 2.830805 3.658675 4.710733 5.873552 34 H 4.603843 2.599572 1.920297 2.527236 3.068568 35 H 4.668594 2.762351 2.159362 1.090497 2.156212 36 H 7.948890 5.591262 5.831107 4.937208 5.689538 37 H 8.607060 6.406928 6.778225 6.291641 7.028667 38 H 10.224489 8.199133 8.518516 8.249809 8.826494 39 H 9.038666 7.190324 6.928534 7.044337 7.142359 40 H 7.165399 5.052533 4.618481 4.582892 4.722870 41 H 4.418945 3.873269 2.715411 3.788724 3.673366 42 H 5.406029 6.148923 5.411200 6.114230 6.043618 43 H 4.481829 5.046265 4.675635 5.087272 5.452007 44 H 2.665272 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193557 5.732097 10.294080 6.750919 27 C 4.835446 7.200591 6.552168 10.588692 7.394055 28 C 6.077621 8.476372 7.895285 11.935722 8.770104 29 C 6.520179 8.906953 8.515510 12.945050 9.535680 30 C 5.821419 8.120835 7.908250 12.713392 9.053192 31 C 4.491693 6.768292 6.556201 11.450782 7.717603 32 H 7.019728 8.422467 7.637397 9.956733 7.914734 33 H 5.498907 7.237811 7.041695 11.446367 8.022501 34 H 2.529527 4.276040 3.264167 7.120494 3.851954 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586374 2.141196 41 H 4.860433 7.124755 6.299124 9.863629 6.960389 42 H 7.577931 9.966656 9.588025 13.970050 10.605074 43 H 6.461996 8.660896 8.591088 13.577659 9.806502 44 H 3.060618 4.679174 4.609134 9.551283 5.750791 45 H 2.612795 3.914378 3.434868 7.857996 4.297230 46 H 2.746477 4.795082 4.156551 8.493007 5.033082 47 H 2.700464 4.527344 4.398592 9.380582 5.563007 48 H 3.426835 5.714413 5.382092 10.168007 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006720 9.053888 9.029218 7.937266 6.724691 27 C 8.714699 9.636470 9.416522 8.208719 7.112203 28 C 10.091514 11.018849 10.782768 9.556897 8.479011 29 C 10.813083 11.837584 11.731426 10.566280 9.411067 30 C 10.258624 11.376338 11.430810 10.364253 9.128769 31 C 8.899552 10.035878 10.144044 9.126353 7.864618 32 H 8.766217 9.322833 9.097480 8.272128 7.647446 33 H 8.957878 10.007937 10.220198 9.410078 8.289034 34 H 5.171741 6.047486 5.879180 4.757096 3.587606 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920027 4.238646 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114514 8.760839 7.496315 6.497343 42 H 11.888734 12.904882 12.773582 11.589035 10.452535 43 H 10.959299 12.127319 12.268064 11.252487 9.987171 44 H 6.678125 7.855385 8.218793 7.485601 6.241784 45 H 5.251063 6.310039 6.565203 5.828765 4.665921 46 H 6.391699 7.365628 7.231934 6.067393 4.845289 47 H 6.770584 7.910642 8.043886 7.063533 5.760941 48 H 7.795469 8.883881 8.868129 7.746129 6.474171 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219409 5.217197 5.837710 6.421925 6.417068 33 H 3.299352 4.156637 4.572550 4.310207 3.475510 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237582 8.269568 9.538231 9.933409 9.099126 37 H 8.289505 9.135564 10.493399 11.097888 10.419955 38 H 10.022312 10.652036 12.034725 12.820196 12.310167 39 H 8.176296 8.266919 9.568601 10.673198 10.610431 40 H 5.921108 6.188405 7.535819 8.523247 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236072 45 H 3.446106 4.434943 5.672227 6.126196 5.453391 46 H 3.356481 3.618676 4.725463 5.487676 5.321957 47 H 3.999977 4.622963 5.535494 5.919130 5.450317 48 H 2.664986 3.048436 3.806707 4.220467 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842022 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252815 5.157679 0.000000 35 H 2.790452 7.032585 4.431224 3.528523 0.000000 36 H 7.750780 9.266392 8.091044 5.310265 5.194023 37 H 9.043792 9.166882 9.002303 5.702561 6.803444 38 H 10.955898 10.101537 10.795754 7.067898 8.924630 39 H 9.443338 8.329732 9.800529 5.026523 8.055899 40 H 7.130446 7.186677 7.784766 2.795181 5.600135 41 H 3.357011 5.088609 4.841907 3.145996 4.416491 42 H 3.376704 7.120425 5.082405 6.901673 5.937981 43 H 2.127786 7.110590 3.742444 6.533516 4.513868 44 H 2.948577 5.147011 2.581322 3.520630 2.464786 45 H 4.132132 4.646102 3.732569 2.361638 3.245274 46 H 4.347504 7.416414 6.336812 2.607518 3.053049 47 H 4.501468 8.586353 6.694002 3.903176 2.518047 48 H 3.199104 7.636114 5.733035 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838700 10.154475 7.450108 5.522672 42 H 10.988246 12.176649 13.891998 11.657945 9.545080 43 H 9.585845 11.034337 13.026402 11.553246 9.242461 44 H 5.546348 6.652824 8.645540 8.045802 5.849796 45 H 4.817967 5.401880 7.141782 6.379185 4.346130 46 H 5.810459 6.836008 8.392485 6.285611 3.953924 47 H 5.427326 6.972956 8.846547 7.466391 5.083468 48 H 6.717024 8.086099 9.876453 7.999755 5.623566 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689127 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387631 6.440855 6.183997 4.647813 4.310883 47 H 4.739940 6.824274 6.074690 4.784559 4.893270 48 H 3.332809 5.111111 4.706334 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115155150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717129332 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000357 -0.000001631 -0.000001687 2 9 0.000000089 -0.000000572 -0.000000651 3 9 0.000002406 0.000001726 0.000001085 4 8 0.000000591 0.000000525 0.000000431 5 7 -0.000001055 0.000000378 0.000000815 6 7 -0.000001084 0.000000930 0.000001394 7 7 -0.000001377 0.000001014 0.000001618 8 7 0.000000124 -0.000000620 -0.000000535 9 7 -0.000001246 0.000000478 0.000000915 10 6 -0.000001398 0.000001305 0.000001819 11 6 -0.000001142 0.000000547 0.000000876 12 6 -0.000000697 -0.000000139 0.000000059 13 6 0.000000359 0.000000070 -0.000000004 14 6 0.000000591 -0.000000576 -0.000000818 15 6 0.000001624 -0.000000430 -0.000001012 16 6 -0.000000014 -0.000000757 -0.000000996 17 6 -0.000000740 -0.000001534 -0.000001438 18 6 -0.000000456 -0.000000861 -0.000000778 19 6 -0.000000941 0.000000151 0.000000724 20 6 -0.000000625 -0.000000629 -0.000000446 21 6 -0.000001355 -0.000000888 -0.000000647 22 6 -0.000001513 -0.000000603 -0.000000173 23 6 -0.000000996 -0.000000031 0.000000224 24 6 -0.000000299 0.000000287 0.000000280 25 6 -0.000000170 0.000000031 0.000000080 26 6 0.000000806 0.000000346 0.000000016 27 6 0.000001435 0.000000938 0.000000460 28 6 0.000001813 0.000001164 0.000000707 29 6 0.000001726 0.000000791 0.000000351 30 6 0.000001116 0.000000216 -0.000000162 31 6 0.000000642 0.000000012 -0.000000202 32 1 -0.000001551 0.000001715 0.000002386 33 1 -0.000001128 0.000000136 0.000000547 34 1 0.000000330 0.000000350 0.000000285 35 1 0.000000484 -0.000000897 -0.000001121 36 1 -0.000001107 -0.000001905 -0.000001725 37 1 -0.000001683 -0.000001381 -0.000000950 38 1 -0.000001948 -0.000000893 -0.000000291 39 1 0.000000113 0.000000718 0.000000786 40 1 0.000000367 0.000000231 0.000000142 41 1 0.000001513 0.000001197 0.000000782 42 1 0.000002035 0.000001015 0.000000419 43 1 0.000000963 -0.000000072 -0.000000371 44 1 -0.000000925 -0.000000522 -0.000000255 45 1 -0.000001002 -0.000000209 0.000000138 46 1 0.000001807 -0.000000062 -0.000000658 47 1 0.000001849 -0.000000832 -0.000001518 48 1 0.000002025 -0.000000222 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002406 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000035 Search for a local minimum. Step number 106 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 53 54 55 56 57 58 59 60 61 62 64 65 67 69 70 71 72 74 76 77 79 80 81 82 83 84 85 86 87 88 90 94 95 96 99 100 101 102 103 104 105 106 DE= -5.14D-11 DEPred=-4.89D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 -1 Eigenvalues --- 0.00042 0.00132 0.00184 0.00295 0.00464 Eigenvalues --- 0.00631 0.00654 0.00867 0.01076 0.01446 Eigenvalues --- 0.01614 0.01786 0.01811 0.01906 0.01927 Eigenvalues --- 0.02075 0.02125 0.02137 0.02161 0.02172 Eigenvalues --- 0.02191 0.02210 0.02235 0.02252 0.02270 Eigenvalues --- 0.02304 0.02334 0.02346 0.02442 0.02481 Eigenvalues --- 0.02585 0.02944 0.03201 0.03802 0.04013 Eigenvalues --- 0.04386 0.04597 0.04828 0.05240 0.05467 Eigenvalues --- 0.05630 0.05682 0.05947 0.06099 0.06694 Eigenvalues --- 0.07784 0.08030 0.08622 0.09160 0.11168 Eigenvalues --- 0.12468 0.12781 0.13970 0.14364 0.14762 Eigenvalues --- 0.15148 0.15176 0.15547 0.15796 0.15830 Eigenvalues --- 0.15930 0.16007 0.16092 0.16434 0.16518 Eigenvalues --- 0.16999 0.17942 0.18445 0.18870 0.20984 Eigenvalues --- 0.21329 0.22014 0.22180 0.22435 0.22790 Eigenvalues --- 0.23007 0.23306 0.23633 0.24380 0.24891 Eigenvalues --- 0.25010 0.25220 0.25620 0.26485 0.26919 Eigenvalues --- 0.27293 0.27406 0.28670 0.29313 0.30516 Eigenvalues --- 0.31552 0.32532 0.34611 0.34949 0.36224 Eigenvalues --- 0.37001 0.37271 0.39253 0.39935 0.40964 Eigenvalues --- 0.41909 0.43176 0.44201 0.44428 0.45097 Eigenvalues --- 0.45502 0.45923 0.46676 0.47023 0.47381 Eigenvalues --- 0.47771 0.48566 0.48972 0.49321 0.49586 Eigenvalues --- 0.50138 0.50729 0.51123 0.52348 0.52697 Eigenvalues --- 0.53467 0.54735 0.56055 0.58484 0.59468 Eigenvalues --- 0.61040 0.62174 0.62445 0.63740 0.64163 Eigenvalues --- 0.64738 0.65570 0.66892 0.67779 0.68464 Eigenvalues --- 0.74461 0.78036 1.35932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.52781071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.17778162D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.531823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904993 8.064266 6.675680 2 9 0 -1.752089 11.004195 3.035852 3 9 0 2.296318 9.258794 -0.100032 4 8 0 1.182302 8.323110 4.443768 5 7 0 1.088867 11.261553 5.002158 6 7 0 2.345378 11.047035 5.440346 7 7 0 2.230171 12.965977 4.247759 8 7 0 -0.469176 7.321265 6.504809 9 7 0 3.560766 4.031850 12.060180 10 6 0 2.985814 12.095772 4.963102 11 6 0 1.043361 12.403346 4.290507 12 6 0 0.041206 10.303145 5.229383 13 6 0 0.060704 9.131445 4.219258 14 6 0 -1.251237 8.299382 4.378402 15 6 0 -1.236356 7.070973 3.468123 16 6 0 -1.416646 7.872525 5.805722 17 6 0 -2.172761 7.350936 8.051045 18 6 0 -0.872584 7.022501 7.785898 19 6 0 2.813043 4.542563 11.337327 20 6 0 0.073907 6.393684 8.712180 21 6 0 -0.174354 6.353326 10.086975 22 6 0 0.717545 5.746437 10.949452 23 6 0 1.888250 5.170105 10.448213 24 6 0 2.150190 5.213576 9.076943 25 6 0 1.249499 5.820095 8.221396 26 6 0 0.169081 9.642184 2.794994 27 6 0 1.207095 9.217003 1.972981 28 6 0 1.289289 9.684021 0.674068 29 6 0 0.369475 10.570373 0.144970 30 6 0 -0.666698 11.007041 0.957909 31 6 0 -0.744668 10.537902 2.253327 32 1 0 4.037232 12.242236 5.144330 33 1 0 0.133753 12.770098 3.844092 34 1 0 1.064424 7.914943 5.314799 35 1 0 -2.087817 8.945201 4.109632 36 1 0 -2.732571 7.191869 8.956075 37 1 0 -1.064047 6.817186 10.490094 38 1 0 0.522163 5.721151 12.011691 39 1 0 3.056743 4.769667 8.691765 40 1 0 1.444440 5.849685 7.159625 41 1 0 1.945720 8.532848 2.358652 42 1 0 0.472459 10.911534 -0.874152 43 1 0 -1.409213 11.707128 0.604460 44 1 0 -0.910997 10.826162 5.183065 45 1 0 0.174138 9.901055 6.231359 46 1 0 -0.369847 6.454993 3.699082 47 1 0 -2.138614 6.477994 3.608779 48 1 0 -1.178023 7.372878 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818789 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664163 4.216764 4.771023 0.000000 5 N 5.382773 3.464625 5.612604 2.992486 0.000000 6 N 6.163551 4.751070 5.822028 3.125009 1.347904 7 N 7.502765 4.601707 5.714094 4.763682 2.185579 8 N 2.552343 5.219531 7.417944 2.824706 4.495700 9 N 9.330555 12.580879 13.296260 9.059896 10.401661 10 C 7.340816 5.230064 5.844585 4.213709 2.072645 11 C 6.332943 3.368431 5.543910 4.085477 1.346184 12 C 3.972964 2.918725 5.880380 2.416574 1.437975 13 C 3.996028 2.862492 4.865230 1.400641 2.491468 14 C 2.840366 3.060932 5.793271 2.434533 3.826175 15 C 3.749587 3.990372 5.477050 2.893033 5.031986 16 C 1.734580 4.194289 7.112368 2.968582 4.290550 17 C 1.713660 6.218957 9.489607 5.021356 5.935221 18 C 2.539398 6.260220 8.788108 4.133276 5.437468 19 C 8.174918 11.467677 12.382368 8.029508 9.394252 20 C 3.976433 7.537359 9.529064 4.813582 6.204076 21 C 4.692614 8.592913 10.877549 6.129139 7.179260 22 C 6.063022 9.816730 11.701294 7.012786 8.119402 23 C 6.751544 10.110973 11.320308 6.818589 8.210010 24 C 6.280715 9.233300 10.030056 5.663243 7.369417 25 C 4.968435 7.923023 9.064583 4.532116 6.324457 26 C 5.196103 2.367273 3.612935 2.342014 2.887894 27 C 6.352437 3.616700 2.342122 2.627632 3.656512 28 C 7.498998 4.070732 1.339461 4.009260 4.610980 29 C 7.723529 3.611985 2.343712 4.918388 4.958581 30 C 6.809023 2.344339 3.599315 4.772159 4.416190 31 C 5.508456 1.358186 4.052408 3.662861 3.382542 32 H 8.245905 6.284477 6.279732 4.899077 3.110435 33 H 6.276681 2.707040 5.706318 4.608120 2.128161 34 H 4.198877 4.761283 5.713484 0.969119 3.361270 35 H 2.833448 2.346310 6.086070 3.345493 4.031551 36 H 2.447653 7.109445 10.562906 6.080037 6.840992 37 H 4.415205 8.577305 11.375600 6.623590 7.382742 38 H 6.760813 10.660604 12.741914 8.029909 8.952696 39 H 7.103610 9.694511 9.900819 5.846876 7.722066 40 H 4.904706 7.334322 8.065380 3.682720 5.836901 41 H 6.510432 4.498882 2.587479 2.230360 3.894630 42 H 8.747233 4.499481 2.580169 5.956853 5.918910 43 H 7.236540 2.554084 4.496844 5.736533 5.077271 44 H 3.719139 2.312932 6.376098 3.345704 2.054689 45 H 3.612792 3.890827 6.708402 2.588781 2.049053 46 H 4.228104 4.800594 5.422453 2.540391 5.189303 47 H 3.536875 4.578662 6.415352 3.889749 5.936377 48 H 4.640899 3.726993 4.690207 3.248673 5.187284 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789170 6.651580 0.000000 9 N 9.721738 11.942488 7.610705 0.000000 10 C 1.318245 1.356455 6.091776 10.757598 0.000000 11 C 2.203850 1.314115 5.746168 11.695601 2.078488 12 C 2.430450 3.584108 3.283109 9.918479 3.457620 13 C 3.221844 4.405796 2.963320 9.986809 4.230462 14 C 4.648974 5.823605 2.467780 10.018828 5.719008 15 C 5.703293 6.883002 3.142081 10.299131 6.731292 16 C 4.935974 6.455213 1.300119 8.868126 6.158529 17 C 6.394566 8.085758 2.300854 7.743567 7.658966 18 C 5.661605 7.580925 1.375931 6.846026 6.970904 19 C 8.792113 11.025227 6.468955 1.158634 9.884916 20 C 6.125207 8.232592 2.455165 5.380107 7.419475 21 C 7.069024 9.143595 3.722329 4.820157 8.319640 22 C 7.816421 9.966067 4.862432 3.501061 9.016401 23 C 7.734727 9.966853 5.073005 2.586768 8.902581 24 C 6.876931 9.133846 4.233120 3.505125 8.061425 25 C 6.021304 8.234995 2.855526 4.824524 7.281167 26 C 3.702400 4.172076 4.422303 11.350024 4.319117 27 C 4.082565 4.502901 5.190488 11.583486 4.515749 28 C 5.068584 4.942445 6.532408 12.913179 5.204859 29 C 5.672073 5.102351 7.190799 13.960975 5.690911 30 C 5.400596 4.801291 6.662736 13.776253 5.528811 31 C 4.468187 4.327006 5.338328 12.531553 4.866862 32 H 2.092486 2.143154 6.809887 10.745531 1.076928 33 H 3.226183 2.143895 6.093662 12.474193 3.137061 34 H 3.386238 5.292494 2.029902 8.173756 4.614625 35 H 5.083475 5.901757 3.315726 10.920564 6.032930 36 H 7.280674 8.951948 3.338923 7.695926 8.525962 37 H 7.417261 9.360889 4.060845 5.622469 8.649421 38 H 8.652845 10.755623 5.819697 3.476952 9.817738 39 H 7.105147 9.360123 4.870886 3.484914 8.220692 40 H 5.547978 7.729033 2.501251 5.639042 6.798099 41 H 3.997212 4.827242 4.948764 10.816052 4.534245 42 H 6.587798 5.791741 8.259889 14.972129 6.464744 43 H 6.157797 5.301268 7.411719 14.657560 6.202021 44 H 3.273981 3.914146 3.771806 10.651481 4.104318 45 H 2.579390 4.189951 2.672816 8.938231 3.785602 46 H 5.611711 7.032357 2.938094 9.551403 6.684055 47 H 6.658600 7.847834 3.447480 10.482973 7.723561 48 H 5.917148 6.798893 4.142320 11.246162 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702704 2.531727 1.561680 0.000000 15 C 5.857272 3.896298 2.547963 1.528993 0.000000 16 C 5.373625 2.892302 2.506852 1.498936 2.477774 17 C 7.071912 4.645316 4.779243 3.903468 4.685980 18 C 6.696425 4.258334 4.247304 3.658529 4.333343 19 C 10.704268 8.841627 8.905061 8.891496 9.204068 20 C 7.523767 5.235917 5.261355 4.916231 5.447536 21 C 8.466676 6.264481 6.496406 6.126550 6.741815 22 C 9.421367 7.344400 7.562092 7.319313 7.844898 23 C 9.536821 7.549560 7.604737 7.516074 7.880236 24 C 8.707918 6.719765 6.581243 6.570251 6.810102 25 C 7.670305 5.523573 5.328732 5.212404 5.507975 26 C 3.259592 2.525762 1.516947 2.515472 3.006573 27 C 3.943415 3.625350 2.523350 3.559702 3.579294 28 C 4.531428 4.763604 3.792511 4.700382 4.584065 29 C 4.582509 5.102003 4.331937 5.070114 5.086044 30 C 3.997521 4.386580 3.831888 4.401462 4.703011 31 C 3.290446 3.087008 2.547868 3.127862 3.706357 32 H 3.117407 4.442469 5.132792 6.640831 7.573794 33 H 1.077581 2.830804 3.658672 4.710731 5.873549 34 H 4.603844 2.599573 1.920297 2.527235 3.068564 35 H 4.668592 2.762352 2.159362 1.090497 2.156212 36 H 7.948879 5.591253 5.831104 4.937208 5.689542 37 H 8.607046 6.406916 6.778218 6.291639 7.028668 38 H 10.224484 8.199127 8.518513 8.249808 8.826492 39 H 9.038685 7.190336 6.928541 7.044337 7.142349 40 H 7.165415 5.052545 4.618488 4.582891 4.722859 41 H 4.418944 3.873270 2.715411 3.788724 3.673366 42 H 5.406028 6.148924 5.411200 6.114228 6.043617 43 H 4.481828 5.046265 4.675635 5.087271 5.452006 44 H 2.665273 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199326 46 H 6.142462 4.161617 2.760317 2.154088 1.087939 47 H 6.760142 4.691456 3.500069 2.167306 1.088796 48 H 5.807264 4.235992 2.801830 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022229 2.496052 3.710363 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193554 5.732096 10.294082 6.750919 27 C 4.835447 7.200590 6.552168 10.588694 7.394055 28 C 6.077621 8.476371 7.895284 11.935725 8.770104 29 C 6.520178 8.906950 8.515509 12.945052 9.535679 30 C 5.821417 8.120831 7.908247 12.713394 9.053191 31 C 4.491692 6.768288 6.556199 11.450784 7.717602 32 H 7.019729 8.422459 7.637395 9.956747 7.914737 33 H 5.498904 7.237802 7.041692 11.446375 8.022501 34 H 2.529528 4.276039 3.264166 7.120496 3.851954 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814707 2.731867 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866957 4.619032 2.666451 3.396345 40 H 3.756428 4.016532 2.671388 4.586375 2.141197 41 H 4.860434 7.124755 6.299125 9.863631 6.960390 42 H 7.577929 9.966654 9.588023 13.970052 10.605074 43 H 6.461993 8.660891 8.591085 13.577661 9.806500 44 H 3.060614 4.679162 4.609128 9.551285 5.750788 45 H 2.612794 3.914371 3.434865 7.858001 4.297229 46 H 2.746474 4.795080 4.156546 8.492995 5.033074 47 H 2.700466 4.527353 4.398596 9.380579 5.563008 48 H 3.426835 5.714417 5.382091 10.167998 6.486016 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006717 9.053886 9.029219 7.937269 6.724694 27 C 8.714697 9.636469 9.416524 8.208723 7.112207 28 C 10.091511 11.018847 10.782769 9.556900 8.479014 29 C 10.813079 11.837582 11.731427 10.566284 9.411070 30 C 10.258620 11.376336 11.430811 10.364256 9.128771 31 C 8.899548 10.035875 10.144045 9.126356 7.864620 32 H 8.766210 9.322831 9.097491 8.272148 7.647463 33 H 8.957872 10.007936 10.220204 9.410089 8.289043 34 H 5.171738 6.047484 5.879181 4.757100 3.587611 35 H 6.790271 8.055140 8.380815 7.520632 6.149030 36 H 2.920028 4.238647 5.259848 5.269688 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304938 9.114513 8.760841 7.496319 6.497347 42 H 11.888731 12.904880 12.773583 11.589038 10.452538 43 H 10.959295 12.127316 12.268064 11.252490 9.987173 44 H 6.678116 7.855380 8.218793 7.485605 6.241788 45 H 5.251057 6.310036 6.565206 5.828773 4.665929 46 H 6.391692 7.365619 7.231923 6.067380 4.845277 47 H 6.770589 7.910645 8.043884 7.063527 5.760936 48 H 7.795466 8.883876 8.868121 7.746118 6.474162 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219409 5.217199 5.837713 6.421928 6.417069 33 H 3.299349 4.156634 4.572547 4.310204 3.475506 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703266 3.936445 4.873787 4.939434 4.025434 36 H 7.237579 8.269567 9.538230 9.933406 9.099122 37 H 8.289498 9.135558 10.493393 11.097882 10.419948 38 H 10.022309 10.652034 12.034722 12.820192 12.310163 39 H 8.176302 8.266925 9.568607 10.673205 10.610437 40 H 5.921114 6.188412 7.535825 8.523252 8.337656 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168974 5.145561 5.204559 4.236075 45 H 3.446106 4.434943 5.672227 6.126196 5.453392 46 H 3.356487 3.618683 4.725470 5.487682 5.321962 47 H 3.999975 4.622961 5.535491 5.919126 5.450313 48 H 2.664984 3.048430 3.806702 4.220465 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842022 0.000000 33 H 2.878343 4.148060 0.000000 34 H 4.418748 5.252819 5.157680 0.000000 35 H 2.790450 7.032585 4.431221 3.528524 0.000000 36 H 7.750775 9.266382 8.091033 5.310263 5.194024 37 H 9.043785 9.166865 9.002290 5.702555 6.803444 38 H 10.955894 10.101530 10.795749 7.067894 8.924631 39 H 9.443344 8.329762 9.800546 5.026529 8.055900 40 H 7.130451 7.186702 7.784779 2.795190 5.600135 41 H 3.357011 5.088612 4.841905 3.145996 4.416490 42 H 3.376704 7.120428 5.082402 6.901674 5.937978 43 H 2.127786 7.110591 3.742441 6.533516 4.513864 44 H 2.948579 5.147011 2.581324 3.520630 2.464787 45 H 4.132132 4.646100 3.732570 2.361638 3.245277 46 H 4.347509 7.416418 6.336812 2.607514 3.053049 47 H 4.501465 8.586353 6.693997 3.903175 2.518044 48 H 3.199105 7.636110 5.733031 3.698595 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472532 0.000000 41 H 8.198208 8.838695 10.154472 7.450116 5.522679 42 H 10.988243 12.176643 13.891994 11.657951 9.545085 43 H 9.585839 11.034329 13.026398 11.553251 9.242465 44 H 5.546335 6.652810 8.645532 8.045811 5.849804 45 H 4.817959 5.401868 7.141776 6.379197 4.346142 46 H 5.810458 6.836003 8.392478 6.285597 3.953909 47 H 5.427336 6.972965 8.846552 7.466382 5.083459 48 H 6.717029 8.086099 9.876449 7.999742 5.623554 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213784 4.689130 0.000000 45 H 4.473069 7.183199 6.118079 1.769820 0.000000 46 H 3.387637 6.440862 6.184002 4.647813 4.310881 47 H 4.739939 6.824269 6.074685 4.784558 4.893271 48 H 3.332801 5.111109 4.706336 4.428248 4.766198 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116659929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718634057 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000004 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000517 -0.000001684 -0.000001743 2 9 0.000000012 -0.000000502 -0.000000592 3 9 0.000002265 0.000001730 0.000001158 4 8 0.000000569 0.000000496 0.000000191 5 7 -0.000000858 0.000000518 0.000000836 6 7 -0.000000879 0.000001013 0.000001483 7 7 -0.000001490 0.000001074 0.000001692 8 7 -0.000000027 -0.000000345 -0.000000341 9 7 -0.000001189 0.000000369 0.000000963 10 6 -0.000001494 0.000001003 0.000001754 11 6 -0.000001180 0.000000719 0.000000765 12 6 -0.000000766 -0.000000257 0.000000196 13 6 0.000000232 0.000000010 0.000000075 14 6 0.000000677 -0.000000639 -0.000000839 15 6 0.000001684 -0.000000480 -0.000001009 16 6 0.000000310 -0.000000768 -0.000001002 17 6 -0.000000525 -0.000001441 -0.000001405 18 6 -0.000000474 -0.000001138 -0.000000912 19 6 -0.000001259 0.000000505 0.000000450 20 6 -0.000000590 -0.000000623 -0.000000523 21 6 -0.000001357 -0.000000974 -0.000000661 22 6 -0.000001342 -0.000000654 -0.000000200 23 6 -0.000000867 -0.000000176 0.000000275 24 6 -0.000000351 0.000000299 0.000000450 25 6 -0.000000141 0.000000092 0.000000155 26 6 0.000000996 0.000000167 0.000000078 27 6 0.000001448 0.000000940 0.000000454 28 6 0.000001913 0.000001173 0.000000702 29 6 0.000001747 0.000000736 0.000000344 30 6 0.000001144 0.000000271 -0.000000291 31 6 0.000000593 -0.000000034 -0.000000204 32 1 -0.000001542 0.000001731 0.000002395 33 1 -0.000001123 0.000000172 0.000000545 34 1 0.000000265 0.000000365 0.000000349 35 1 0.000000450 -0.000000849 -0.000001103 36 1 -0.000001130 -0.000001892 -0.000001712 37 1 -0.000001704 -0.000001427 -0.000000948 38 1 -0.000001964 -0.000000896 -0.000000362 39 1 0.000000049 0.000000772 0.000000794 40 1 0.000000352 0.000000200 0.000000203 41 1 0.000001502 0.000001213 0.000000808 42 1 0.000002028 0.000001039 0.000000417 43 1 0.000000938 -0.000000026 -0.000000381 44 1 -0.000000954 -0.000000466 -0.000000305 45 1 -0.000001053 -0.000000187 0.000000113 46 1 0.000001812 -0.000000050 -0.000000670 47 1 0.000001790 -0.000000881 -0.000001502 48 1 0.000002001 -0.000000217 -0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000059 Search for a local minimum. Step number 107 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 62 64 65 66 67 69 70 71 72 73 74 75 76 77 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 98 99 100 101 102 103 104 105 106 107 DE= 5.32D-11 DEPred=-2.53D-12 R=-2.10D+01 Trust test=-2.10D+01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 Eigenvalues --- 0.00144 0.00238 0.00389 0.00407 0.00570 Eigenvalues --- 0.00752 0.00813 0.01007 0.01246 0.01507 Eigenvalues --- 0.01674 0.01749 0.01796 0.01918 0.02030 Eigenvalues --- 0.02110 0.02122 0.02152 0.02152 0.02169 Eigenvalues --- 0.02203 0.02218 0.02223 0.02230 0.02276 Eigenvalues --- 0.02290 0.02331 0.02375 0.02448 0.02521 Eigenvalues --- 0.02636 0.03332 0.03651 0.04430 0.04445 Eigenvalues --- 0.04700 0.04870 0.05068 0.05336 0.05587 Eigenvalues --- 0.05666 0.05716 0.05838 0.06513 0.07061 Eigenvalues --- 0.07580 0.08304 0.09045 0.09316 0.10857 Eigenvalues --- 0.12512 0.13343 0.13744 0.14464 0.14564 Eigenvalues --- 0.14948 0.15171 0.15611 0.15843 0.15848 Eigenvalues --- 0.15946 0.16005 0.16026 0.16333 0.16614 Eigenvalues --- 0.16769 0.17917 0.18823 0.19345 0.20468 Eigenvalues --- 0.21249 0.22065 0.22117 0.22413 0.22749 Eigenvalues --- 0.22963 0.23171 0.23580 0.24318 0.24957 Eigenvalues --- 0.25070 0.25436 0.26089 0.26554 0.27018 Eigenvalues --- 0.27440 0.27743 0.28707 0.30570 0.31419 Eigenvalues --- 0.31869 0.33275 0.34723 0.35232 0.36528 Eigenvalues --- 0.36840 0.37763 0.38578 0.39574 0.40722 Eigenvalues --- 0.42787 0.43400 0.44265 0.44834 0.45143 Eigenvalues --- 0.45628 0.45943 0.46422 0.46942 0.47531 Eigenvalues --- 0.47903 0.48947 0.49274 0.49502 0.49632 Eigenvalues --- 0.49996 0.50667 0.51716 0.52122 0.52935 Eigenvalues --- 0.53501 0.54500 0.55672 0.58372 0.59316 Eigenvalues --- 0.60932 0.61588 0.62247 0.62900 0.63536 Eigenvalues --- 0.64645 0.64882 0.66261 0.67322 0.68090 Eigenvalues --- 0.74295 0.77962 1.36274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.09513560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44288901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 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-0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.498151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904996 8.064262 6.675680 2 9 0 -1.752088 11.004197 3.035849 3 9 0 2.296320 9.258792 -0.100029 4 8 0 1.182298 8.323107 4.443768 5 7 0 1.088868 11.261551 5.002159 6 7 0 2.345378 11.047031 5.440348 7 7 0 2.230175 12.965974 4.247762 8 7 0 -0.469177 7.321266 6.504810 9 7 0 3.560775 4.031862 12.060177 10 6 0 2.985816 12.095766 4.963104 11 6 0 1.043364 12.403345 4.290509 12 6 0 0.041204 10.303145 5.229383 13 6 0 0.060700 9.131444 4.219258 14 6 0 -1.251241 8.299383 4.378402 15 6 0 -1.236362 7.070974 3.468122 16 6 0 -1.416648 7.872526 5.805723 17 6 0 -2.172763 7.350932 8.051044 18 6 0 -0.872586 7.022497 7.785897 19 6 0 2.813050 4.542573 11.337325 20 6 0 0.073905 6.393682 8.712179 21 6 0 -0.174356 6.353323 10.086973 22 6 0 0.717546 5.746437 10.949451 23 6 0 1.888254 5.170110 10.448212 24 6 0 2.150193 5.213581 9.076941 25 6 0 1.249500 5.820097 8.221395 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207095 9.217001 1.972982 28 6 0 1.289292 9.684021 0.674070 29 6 0 0.369481 10.570374 0.144971 30 6 0 -0.666693 11.007043 0.957909 31 6 0 -0.744667 10.537903 2.253326 32 1 0 4.037234 12.242228 5.144332 33 1 0 0.133756 12.770100 3.844095 34 1 0 1.064418 7.914942 5.314800 35 1 0 -2.087820 8.945203 4.109634 36 1 0 -2.732574 7.191864 8.956074 37 1 0 -1.064050 6.817178 10.490093 38 1 0 0.522166 5.721151 12.011690 39 1 0 3.056746 4.769675 8.691764 40 1 0 1.444440 5.849686 7.159624 41 1 0 1.945719 8.532846 2.358655 42 1 0 0.472466 10.911536 -0.874151 43 1 0 -1.409206 11.707132 0.604459 44 1 0 -0.910998 10.826164 5.183061 45 1 0 0.174132 9.901056 6.231359 46 1 0 -0.369850 6.454996 3.699076 47 1 0 -2.138617 6.477992 3.608783 48 1 0 -1.178036 7.372879 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818794 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664162 4.216764 4.771021 0.000000 5 N 5.382776 3.464627 5.612602 2.992487 0.000000 6 N 6.163553 4.751071 5.822025 3.125010 1.347904 7 N 7.502769 4.601709 5.714094 4.763683 2.185579 8 N 2.552343 5.219533 7.417943 2.824703 4.495699 9 N 9.330555 12.580877 13.296249 9.059891 10.401651 10 C 7.340819 5.230065 5.844582 4.213709 2.072644 11 C 6.332948 3.368433 5.543910 4.085479 1.346184 12 C 3.972967 2.918725 5.880379 2.416575 1.437975 13 C 3.996029 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060934 5.793272 2.434532 3.826176 15 C 3.749585 3.990373 5.477052 2.893033 5.031988 16 C 1.734580 4.194292 7.112367 2.968580 4.290550 17 C 1.713660 6.218962 9.489606 5.021354 5.935223 18 C 2.539399 6.260224 8.788106 4.133275 5.437469 19 C 8.174918 11.467675 12.382358 8.029503 9.394243 20 C 3.976433 7.537362 9.529060 4.813580 6.204075 21 C 4.692615 8.592917 10.877546 6.129137 7.179260 22 C 6.063023 9.816732 11.701289 7.012784 8.119399 23 C 6.751545 10.110973 11.320301 6.818586 8.210004 24 C 6.280715 9.233300 10.030048 5.663239 7.369410 25 C 4.968435 7.923024 9.064577 4.532113 6.324453 26 C 5.196105 2.367273 3.612935 2.342014 2.887895 27 C 6.352438 3.616700 2.342121 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610979 29 C 7.723533 3.611985 2.343712 4.918387 4.958580 30 C 6.809028 2.344339 3.599315 4.772158 4.416189 31 C 5.508460 1.358186 4.052408 3.662861 3.382543 32 H 8.245907 6.284478 6.279729 4.899077 3.110434 33 H 6.276687 2.707044 5.706319 4.608122 2.128161 34 H 4.198874 4.761283 5.713483 0.969119 3.361269 35 H 2.833448 2.346313 6.086073 3.345492 4.031552 36 H 2.447653 7.109451 10.562905 6.080036 6.840995 37 H 4.415206 8.577311 11.375599 6.623590 7.382745 38 H 6.760814 10.660606 12.741910 8.029906 8.952692 39 H 7.103610 9.694510 9.900810 5.846871 7.722058 40 H 4.904706 7.334323 8.065374 3.682717 5.836897 41 H 6.510431 4.498882 2.587478 2.230358 3.894629 42 H 8.747238 4.499481 2.580169 5.956852 5.918908 43 H 7.236547 2.554084 4.496844 5.736533 5.077271 44 H 3.719146 2.312930 6.376094 3.345704 2.054690 45 H 3.612792 3.890826 6.708402 2.588784 2.049054 46 H 4.228105 4.800591 5.422447 2.540388 5.189302 47 H 3.536869 4.578666 6.415357 3.889746 5.936379 48 H 4.640894 3.726992 4.690215 3.248678 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651578 0.000000 9 N 9.721724 11.942474 7.610703 0.000000 10 C 1.318245 1.356455 6.091772 10.757582 0.000000 11 C 2.203851 1.314115 5.746167 11.695590 2.078487 12 C 2.430451 3.584108 3.283109 9.918474 3.457620 13 C 3.221845 4.405798 2.963319 9.986805 4.230463 14 C 4.648974 5.823607 2.467781 10.018827 5.719008 15 C 5.703294 6.883004 3.142083 10.299133 6.731293 16 C 4.935972 6.455213 1.300119 8.868125 6.158528 17 C 6.394566 8.085760 2.300853 7.743567 7.658966 18 C 5.661604 7.580926 1.375931 6.846025 6.970903 19 C 8.792101 11.025214 6.468954 1.158634 9.884902 20 C 6.125204 8.232590 2.455164 5.380106 7.419472 21 C 7.069023 9.143594 3.722329 4.820157 8.319638 22 C 7.816415 9.966062 4.862431 3.501061 9.016395 23 C 7.734718 9.966844 5.073005 2.586768 8.902571 24 C 6.876922 9.133837 4.233120 3.505124 8.061415 25 C 6.021297 8.234989 2.855526 4.824523 7.281160 26 C 3.702400 4.172078 4.422303 11.350018 4.319117 27 C 4.082563 4.502901 5.190488 11.583479 4.515746 28 C 5.068582 4.942444 6.532408 12.913171 5.204856 29 C 5.672070 5.102350 7.190799 13.960968 5.690908 30 C 5.400595 4.801291 6.662738 13.776248 5.528809 31 C 4.468187 4.327007 5.338329 12.531549 4.866862 32 H 2.092486 2.143154 6.809883 10.745512 1.076927 33 H 3.226183 2.143895 6.093662 12.474184 3.137061 34 H 3.386237 5.292493 2.029899 8.173752 4.614624 35 H 5.083475 5.901759 3.315726 10.920562 6.032930 36 H 7.280675 8.951950 3.338923 7.695928 8.525963 37 H 7.417262 9.360892 4.060845 5.622469 8.649423 38 H 8.652840 10.755618 5.819696 3.476952 9.817732 39 H 7.105135 9.360112 4.870885 3.484914 8.220678 40 H 5.547972 7.729028 2.501252 5.639041 6.798092 41 H 3.997209 4.827242 4.948762 10.816044 4.534243 42 H 6.587795 5.791740 8.259890 14.972121 6.464740 43 H 6.157796 5.301268 7.411721 14.657556 6.202019 44 H 3.273982 3.914145 3.771808 10.651480 4.104319 45 H 2.579392 4.189951 2.672815 8.938227 3.785603 46 H 5.611709 7.032355 2.938100 9.551409 6.684052 47 H 6.658600 7.847837 3.447479 10.482971 7.723561 48 H 5.917153 6.798899 4.142323 11.246166 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506851 1.498936 2.477774 17 C 7.071915 4.645318 4.779243 3.903468 4.685979 18 C 6.696426 4.258336 4.247304 3.658529 4.333343 19 C 10.704259 8.841622 8.905058 8.891496 9.204070 20 C 7.523767 5.235918 5.261355 4.916231 5.447537 21 C 8.466677 6.264483 6.496406 6.126550 6.741815 22 C 9.421364 7.344400 7.562091 7.319313 7.844899 23 C 9.536815 7.549558 7.604734 7.516074 7.880238 24 C 8.707911 6.719762 6.581240 6.570251 6.810104 25 C 7.670302 5.523571 5.328731 5.212404 5.507977 26 C 3.259594 2.525762 1.516947 2.515474 3.006574 27 C 3.943416 3.625349 2.523350 3.559703 3.579297 28 C 4.531428 4.763603 3.792511 4.700384 4.584068 29 C 4.582509 5.102001 4.331937 5.070116 5.086047 30 C 3.997522 4.386579 3.831889 4.401465 4.703014 31 C 3.290448 3.087008 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132792 6.640831 7.573795 33 H 1.077581 2.830805 3.658675 4.710734 5.873552 34 H 4.603844 2.599572 1.920296 2.527234 3.068565 35 H 4.668595 2.762352 2.159362 1.090497 2.156212 36 H 7.948883 5.591255 5.831104 4.937208 5.689541 37 H 8.607049 6.406920 6.778220 6.291640 7.028668 38 H 10.224480 8.199127 8.518512 8.249808 8.826494 39 H 9.038677 7.190332 6.928537 7.044337 7.142352 40 H 7.165412 5.052544 4.618487 4.582892 4.722862 41 H 4.418944 3.873269 2.715411 3.788724 3.673367 42 H 5.406027 6.148922 5.411201 6.114231 6.043621 43 H 4.481828 5.046265 4.675635 5.087274 5.452009 44 H 2.665273 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760146 4.691456 3.500069 2.167306 1.088796 48 H 5.807270 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718650 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022229 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259283 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397100 26 C 3.835454 6.193555 5.732097 10.294077 6.750918 27 C 4.835447 7.200590 6.552168 10.588687 7.394054 28 C 6.077622 8.476372 7.895284 11.935717 8.770102 29 C 6.520180 8.906952 8.515510 12.945046 9.535679 30 C 5.821420 8.120835 7.908250 12.713390 9.053193 31 C 4.491694 6.768292 6.556201 11.450780 7.717604 32 H 7.019727 8.422459 7.637394 9.956730 7.914733 33 H 5.498906 7.237806 7.041695 11.446367 8.022502 34 H 2.529525 4.276036 3.264164 7.120492 3.851952 35 H 2.116087 4.252485 4.323020 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927952 37 H 4.814707 2.731867 2.718729 4.574226 2.152968 38 H 6.848463 5.060192 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586374 2.141196 41 H 4.860433 7.124753 6.299123 9.863623 6.960386 42 H 7.577931 9.966656 9.588024 13.970046 10.605073 43 H 6.461997 8.660896 8.591089 13.577657 9.806503 44 H 3.060616 4.679169 4.609134 9.551284 5.750792 45 H 2.612792 3.914371 3.434866 7.857997 4.297230 46 H 2.746477 4.795083 4.156550 8.493001 5.033079 47 H 2.700464 4.527347 4.398591 9.380577 5.563004 48 H 3.426835 5.714415 5.382091 10.168002 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006717 9.053885 9.029216 7.937266 6.724692 27 C 8.714695 9.636466 9.416519 8.208718 7.112203 28 C 10.091510 11.018844 10.782764 9.556895 8.479011 29 C 10.813079 11.837580 11.731423 10.566280 9.411068 30 C 10.258622 11.376336 11.430809 10.364253 9.128770 31 C 8.899550 10.035876 10.144044 9.126354 7.864620 32 H 8.766207 9.322823 9.097478 8.272135 7.647454 33 H 8.957873 10.007934 10.220199 9.410084 8.289040 34 H 5.171736 6.047481 5.879177 4.757097 3.587608 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920028 4.238648 5.259849 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304935 9.114508 8.760835 7.496313 6.497342 42 H 11.888731 12.904878 12.773579 11.589034 10.452535 43 H 10.959298 12.127317 12.268063 11.252488 9.987173 44 H 6.678122 7.855383 8.218794 7.485605 6.241790 45 H 5.251059 6.310035 6.565205 5.828772 4.665928 46 H 6.391697 7.365625 7.231929 6.067386 4.845283 47 H 6.770584 7.910641 8.043881 7.063525 5.760933 48 H 7.795468 8.883878 8.868125 7.746123 6.474166 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219409 5.217197 5.837710 6.421925 6.417067 33 H 3.299352 4.156636 4.572549 4.310206 3.475508 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703268 3.936448 4.873791 4.939439 4.025439 36 H 7.237580 8.269567 9.538230 9.933408 9.099126 37 H 8.289500 9.135558 10.493394 11.097884 10.419952 38 H 10.022308 10.652030 12.034719 12.820191 12.310163 39 H 8.176298 8.266919 9.568600 10.673199 10.610432 40 H 5.921113 6.188409 7.535822 8.523250 8.337655 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236072 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356482 3.618678 4.725465 5.487678 5.321959 47 H 3.999978 4.622965 5.535497 5.919134 5.450321 48 H 2.664988 3.048439 3.806710 4.220471 3.951936 31 32 33 34 35 31 C 0.000000 32 H 5.842022 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252818 5.157680 0.000000 35 H 2.790453 7.032585 4.431224 3.528522 0.000000 36 H 7.750779 9.266382 8.091038 5.310260 5.194024 37 H 9.043789 9.166865 9.002295 5.702554 6.803444 38 H 10.955894 10.101522 10.795747 7.067892 8.924630 39 H 9.443340 8.329747 9.800539 5.026526 8.055899 40 H 7.130450 7.186694 7.784777 2.795188 5.600136 41 H 3.357011 5.088610 4.841906 3.145996 4.416492 42 H 3.376704 7.120424 5.082403 6.901673 5.937983 43 H 2.127786 7.110589 3.742442 6.533516 4.513870 44 H 2.948577 5.147012 2.581323 3.520630 2.464786 45 H 4.132132 4.646102 3.732569 2.361639 3.245274 46 H 4.347506 7.416415 6.336812 2.607515 3.053049 47 H 4.501470 8.586353 6.694003 3.903172 2.518047 48 H 3.199107 7.636115 5.733036 3.698600 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198206 8.838694 10.154468 7.450108 5.522675 42 H 10.988246 12.176645 13.891992 11.657945 9.545082 43 H 9.585844 11.034334 13.026399 11.553248 9.242465 44 H 5.546341 6.652818 8.645536 8.045810 5.849805 45 H 4.817959 5.401871 7.141775 6.379195 4.346143 46 H 5.810462 6.836008 8.392483 6.285603 3.953915 47 H 5.427330 6.972959 8.846548 7.466381 5.083457 48 H 6.717026 8.086100 9.876452 7.999748 5.623560 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689126 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387632 6.440858 6.183999 4.647813 4.310882 47 H 4.739941 6.824278 6.074694 4.784558 4.893269 48 H 3.332810 5.111115 4.706337 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116606718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718580881 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000006 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000391 -0.000001628 -0.000001606 2 9 0.000000077 -0.000000600 -0.000000679 3 9 0.000002447 0.000001749 0.000001069 4 8 0.000000596 0.000000578 0.000000431 5 7 -0.000001205 0.000000357 0.000000798 6 7 -0.000001137 0.000000886 0.000001269 7 7 -0.000001391 0.000000981 0.000001575 8 7 0.000000017 -0.000000557 -0.000000736 9 7 -0.000001196 0.000000468 0.000000958 10 6 -0.000001272 0.000001370 0.000001973 11 6 -0.000001227 0.000000452 0.000000896 12 6 -0.000000653 -0.000000150 0.000000133 13 6 0.000000419 0.000000150 -0.000000105 14 6 0.000000645 -0.000000449 -0.000000772 15 6 0.000001626 -0.000000388 -0.000001002 16 6 0.000000198 -0.000000977 -0.000000883 17 6 -0.000000849 -0.000001569 -0.000001385 18 6 -0.000000455 -0.000000726 -0.000000937 19 6 -0.000001358 0.000000324 0.000000384 20 6 -0.000000588 -0.000000567 -0.000000359 21 6 -0.000001231 -0.000000945 -0.000000450 22 6 -0.000001285 -0.000000745 -0.000000327 23 6 -0.000000904 -0.000000015 0.000000350 24 6 -0.000000297 0.000000231 0.000000629 25 6 -0.000000085 -0.000000083 -0.000000012 26 6 0.000000777 0.000000275 0.000000119 27 6 0.000001371 0.000000920 0.000000562 28 6 0.000001765 0.000001136 0.000000600 29 6 0.000001721 0.000000807 0.000000321 30 6 0.000001074 0.000000236 -0.000000158 31 6 0.000000694 0.000000011 -0.000000174 32 1 -0.000001528 0.000001709 0.000002369 33 1 -0.000001131 0.000000145 0.000000539 34 1 0.000000405 0.000000290 0.000000312 35 1 0.000000493 -0.000000916 -0.000001141 36 1 -0.000001152 -0.000001924 -0.000001686 37 1 -0.000001731 -0.000001368 -0.000000960 38 1 -0.000001990 -0.000000885 -0.000000420 39 1 0.000000039 0.000000790 0.000000767 40 1 0.000000362 0.000000275 0.000000130 41 1 0.000001549 0.000001178 0.000000807 42 1 0.000002037 0.000001008 0.000000433 43 1 0.000000957 -0.000000065 -0.000000390 44 1 -0.000000865 -0.000000463 -0.000000239 45 1 -0.000000997 -0.000000178 0.000000099 46 1 0.000001804 -0.000000054 -0.000000638 47 1 0.000001828 -0.000000843 -0.000001543 48 1 0.000002018 -0.000000230 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002447 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000046 Search for a local minimum. Step number 108 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 48 50 52 55 56 57 58 59 60 61 62 64 65 67 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 92 93 94 95 96 99 100 102 103 104 105 106 107 108 DE= -5.96D-11 DEPred=-4.50D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00000 0.00063 0.00153 0.00195 0.00412 Eigenvalues --- 0.00518 0.00579 0.00764 0.01032 0.01101 Eigenvalues --- 0.01406 0.01705 0.01732 0.01820 0.01894 Eigenvalues --- 0.01927 0.01977 0.02058 0.02118 0.02144 Eigenvalues --- 0.02167 0.02186 0.02221 0.02237 0.02256 Eigenvalues --- 0.02286 0.02314 0.02346 0.02402 0.02503 Eigenvalues --- 0.02571 0.02770 0.03002 0.03443 0.03643 Eigenvalues --- 0.04165 0.04507 0.04756 0.04981 0.05268 Eigenvalues --- 0.05407 0.05587 0.05659 0.05768 0.06200 Eigenvalues --- 0.07223 0.07916 0.08329 0.08934 0.09893 Eigenvalues --- 0.11045 0.12418 0.13164 0.13948 0.14491 Eigenvalues --- 0.14655 0.14756 0.15556 0.15673 0.15787 Eigenvalues --- 0.15861 0.15975 0.16016 0.16158 0.16449 Eigenvalues --- 0.16654 0.17703 0.18149 0.19069 0.19828 Eigenvalues --- 0.21196 0.21856 0.21943 0.22187 0.22543 Eigenvalues --- 0.22740 0.23085 0.23254 0.23764 0.24715 Eigenvalues --- 0.24954 0.25147 0.25359 0.26186 0.26289 Eigenvalues --- 0.27192 0.27521 0.27945 0.29035 0.29657 Eigenvalues --- 0.30904 0.32618 0.34034 0.34621 0.35061 Eigenvalues --- 0.36004 0.36480 0.37209 0.38629 0.39628 Eigenvalues --- 0.41163 0.41541 0.43265 0.44111 0.44839 Eigenvalues --- 0.45274 0.45976 0.46209 0.46467 0.46954 Eigenvalues --- 0.47529 0.48127 0.48543 0.49129 0.49585 Eigenvalues --- 0.50022 0.50260 0.50940 0.51850 0.52310 Eigenvalues --- 0.53026 0.53913 0.54651 0.58125 0.59394 Eigenvalues --- 0.60917 0.61708 0.62129 0.62449 0.63812 Eigenvalues --- 0.64581 0.65701 0.66911 0.67653 0.74415 Eigenvalues --- 0.77926 0.91522 1.35614 Eigenvalue 1 is 3.85D-06 Eigenvector: D61 D62 D55 D56 D60 1 0.24934 0.24817 0.24665 0.24548 0.24302 D54 D58 D59 D57 D18 1 0.24032 0.24020 0.23903 0.23387 0.17073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.61339995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 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2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 -0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 -0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00000 0.00000 3.14250 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 -0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95341 -0.00000 0.00000 0.00000 0.00000 -0.95341 D7 -3.03070 0.00000 0.00000 -0.00000 -0.00000 -3.03070 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07642 0.00000 0.00000 -0.00000 -0.00000 3.07641 D10 -0.00874 -0.00000 0.00000 -0.00000 -0.00000 -0.00874 D11 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 -0.00000 0.00000 0.00000 0.00000 -3.07211 D13 0.07871 -0.00000 0.00000 0.00001 0.00001 0.07872 D14 -1.41113 -0.00000 0.00000 -0.00000 -0.00000 -1.41113 D15 2.73448 -0.00000 0.00000 -0.00001 -0.00001 2.73447 D16 0.68389 0.00000 0.00000 -0.00001 -0.00001 0.68389 D17 1.64417 -0.00000 0.00000 -0.00001 -0.00001 1.64416 D18 -0.49341 -0.00000 0.00000 -0.00001 -0.00001 -0.49342 D19 -2.54400 -0.00000 0.00000 -0.00001 -0.00001 -2.54400 D20 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D28 0.01033 0.00000 0.00000 0.00000 0.00000 0.01033 D29 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D30 1.20655 0.00000 0.00000 -0.00000 -0.00000 1.20655 D31 -2.96044 0.00000 0.00000 -0.00000 -0.00000 -2.96045 D32 -0.85145 -0.00000 0.00000 -0.00000 -0.00000 -0.85145 D33 -2.96093 -0.00000 0.00000 0.00000 0.00000 -2.96093 D34 -0.84474 0.00000 0.00000 0.00000 0.00000 -0.84474 D35 1.26426 -0.00000 0.00000 0.00000 0.00000 1.26426 D36 -0.87819 0.00000 0.00000 -0.00000 -0.00000 -0.87819 D37 1.23800 0.00000 0.00000 -0.00000 -0.00000 1.23800 D38 -2.93618 -0.00000 0.00000 -0.00000 -0.00000 -2.93618 D39 -0.96035 -0.00000 0.00000 -0.00000 -0.00000 -0.96036 D40 1.16495 -0.00000 0.00000 -0.00000 -0.00000 1.16494 D41 -3.05618 -0.00000 0.00000 -0.00000 -0.00000 -3.05618 D42 -3.07239 -0.00000 0.00000 -0.00000 -0.00000 -3.07239 D43 -0.94709 -0.00000 0.00000 -0.00000 -0.00000 -0.94709 D44 1.11497 0.00000 0.00000 -0.00000 -0.00000 1.11497 D45 1.08631 -0.00000 0.00000 -0.00000 -0.00000 1.08631 D46 -3.07157 -0.00000 0.00000 -0.00000 -0.00000 -3.07157 D47 -1.00951 0.00000 0.00000 -0.00000 -0.00000 -1.00951 D48 0.06410 0.00000 0.00000 -0.00000 -0.00000 0.06410 D49 -3.07967 0.00000 0.00000 0.00000 0.00000 -3.07967 D50 2.15691 0.00000 0.00000 -0.00000 -0.00000 2.15691 D51 -0.98686 -0.00000 0.00000 -0.00000 -0.00000 -0.98686 D52 -2.02273 -0.00000 0.00000 -0.00000 -0.00000 -2.02273 D53 1.11669 -0.00000 0.00000 -0.00000 -0.00000 1.11669 D54 1.01117 0.00000 0.00000 -0.00001 -0.00001 1.01116 D55 3.10837 0.00000 0.00000 -0.00001 -0.00001 3.10836 D56 -1.07534 0.00000 0.00000 -0.00001 -0.00001 -1.07536 D57 -1.11555 -0.00000 0.00000 -0.00001 -0.00001 -1.11556 D58 0.98165 -0.00000 0.00000 -0.00001 -0.00001 0.98164 D59 3.08112 -0.00000 0.00000 -0.00001 -0.00001 3.08111 D60 3.08635 -0.00000 0.00000 -0.00001 -0.00001 3.08634 D61 -1.09964 -0.00000 0.00000 -0.00001 -0.00001 -1.09965 D62 0.99984 -0.00000 0.00000 -0.00001 -0.00001 0.99983 D63 2.30276 -0.00000 0.00000 -0.00000 -0.00000 2.30276 D64 -0.84486 -0.00000 0.00000 0.00000 0.00000 -0.84486 D65 -1.84244 -0.00000 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0.00000 0.00780 D84 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D87 -3.11500 -0.00000 0.00000 -0.00000 -0.00000 -3.11500 D88 0.01678 -0.00000 0.00000 -0.00000 -0.00000 0.01678 D89 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D90 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D91 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D92 -3.12998 -0.00000 0.00000 -0.00000 -0.00000 -3.12998 D93 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D94 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D95 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D96 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D97 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 -0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.733011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904996 8.064266 6.675685 2 9 0 -1.752091 11.004194 3.035841 3 9 0 2.296327 9.258786 -0.100025 4 8 0 1.182299 8.323116 4.443775 5 7 0 1.088864 11.261558 5.002158 6 7 0 2.345372 11.047041 5.440354 7 7 0 2.230175 12.965976 4.247755 8 7 0 -0.469175 7.321274 6.504814 9 7 0 3.560765 4.031832 12.060167 10 6 0 2.985813 12.095774 4.963107 11 6 0 1.043365 12.403347 4.290498 12 6 0 0.041200 10.303153 5.229381 13 6 0 0.060700 9.131449 4.219260 14 6 0 -1.251241 8.299386 4.378406 15 6 0 -1.236361 7.070975 3.468128 16 6 0 -1.416648 7.872531 5.805727 17 6 0 -2.172760 7.350939 8.051049 18 6 0 -0.872582 7.022506 7.785902 19 6 0 2.813045 4.542552 11.337317 20 6 0 0.073909 6.393688 8.712182 21 6 0 -0.174355 6.353318 10.086975 22 6 0 0.717545 5.746425 10.949450 23 6 0 1.888252 5.170100 10.448207 24 6 0 2.150195 5.213583 9.076938 25 6 0 1.249504 5.820107 8.221396 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207097 9.217001 1.972985 28 6 0 1.289295 9.684015 0.674071 29 6 0 0.369481 10.570363 0.144967 30 6 0 -0.666695 11.007033 0.957902 31 6 0 -0.744669 10.537899 2.253321 32 1 0 4.037229 12.242237 5.144339 33 1 0 0.133759 12.770098 3.844078 34 1 0 1.064419 7.914954 5.314808 35 1 0 -2.087821 8.945205 4.109637 36 1 0 -2.732569 7.191871 8.956080 37 1 0 -1.064051 6.817170 10.490096 38 1 0 0.522162 5.721129 12.011688 39 1 0 3.056748 4.769678 8.691759 40 1 0 1.444445 5.849704 7.159624 41 1 0 1.945723 8.532849 2.358662 42 1 0 0.472467 10.911521 -0.874156 43 1 0 -1.409209 11.707117 0.604447 44 1 0 -0.911002 10.826171 5.183057 45 1 0 0.174128 9.901066 6.231359 46 1 0 -0.369841 6.455006 3.699076 47 1 0 -2.138610 6.477986 3.608799 48 1 0 -1.178047 7.372880 2.423921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818800 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664161 4.216765 4.771022 0.000000 5 N 5.382777 3.464631 5.612604 2.992484 0.000000 6 N 6.163551 4.751077 5.822032 3.125009 1.347904 7 N 7.502772 4.601714 5.714090 4.763677 2.185579 8 N 2.552343 5.219535 7.417940 2.824701 4.495698 9 N 9.330554 12.580888 13.296245 9.059893 10.401670 10 C 7.340818 5.230071 5.844587 4.213706 2.072645 11 C 6.332953 3.368437 5.543904 4.085472 1.346184 12 C 3.972968 2.918728 5.880379 2.416574 1.437975 13 C 3.996030 2.862493 4.865230 1.400641 2.491468 14 C 2.840366 3.060934 5.793274 2.434533 3.826175 15 C 3.749585 3.990371 5.477053 2.893036 5.031988 16 C 1.734580 4.194295 7.112369 2.968580 4.290550 17 C 1.713660 6.218967 9.489606 5.021352 5.935223 18 C 2.539399 6.260228 8.788104 4.133272 5.437468 19 C 8.174917 11.467685 12.382352 8.029503 9.394258 20 C 3.976434 7.537366 9.529056 4.813576 6.204077 21 C 4.692616 8.592927 10.877544 6.129137 7.179269 22 C 6.063023 9.816743 11.701287 7.012784 8.119412 23 C 6.751544 10.110981 11.320295 6.818584 8.210014 24 C 6.280714 9.233303 10.030038 5.663234 7.369414 25 C 4.968434 7.923024 9.064568 4.532106 6.324451 26 C 5.196107 2.367273 3.612935 2.342014 2.887897 27 C 6.352440 3.616700 2.342122 2.627632 3.656512 28 C 7.499003 4.070732 1.339461 4.009260 4.610981 29 C 7.723535 3.611984 2.343712 4.918388 4.958585 30 C 6.809032 2.344339 3.599315 4.772158 4.416195 31 C 5.508464 1.358186 4.052409 3.662861 3.382547 32 H 8.245905 6.284485 6.279735 4.899074 3.110434 33 H 6.276694 2.707046 5.706309 4.608115 2.128161 34 H 4.198873 4.761284 5.713484 0.969119 3.361265 35 H 2.833449 2.346314 6.086077 3.345493 4.031552 36 H 2.447653 7.109456 10.562905 6.080033 6.840994 37 H 4.415207 8.577324 11.375600 6.623591 7.382756 38 H 6.760816 10.660621 12.741909 8.029908 8.952710 39 H 7.103608 9.694510 9.900797 5.846866 7.722061 40 H 4.904703 7.334317 8.065361 3.682706 5.836888 41 H 6.510432 4.498883 2.587479 2.230359 3.894628 42 H 8.747241 4.499480 2.580170 5.956853 5.918913 43 H 7.236551 2.554084 4.496843 5.736533 5.077278 44 H 3.719149 2.312934 6.376097 3.345704 2.054690 45 H 3.612791 3.890828 6.708403 2.588782 2.049052 46 H 4.228111 4.800584 5.422434 2.540383 5.189295 47 H 3.536866 4.578672 6.415363 3.889746 5.936379 48 H 4.640891 3.726985 4.690225 3.248690 5.187292 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789164 6.651577 0.000000 9 N 9.721742 11.942495 7.610703 0.000000 10 C 1.318245 1.356454 6.091769 10.757602 0.000000 11 C 2.203850 1.314115 5.746167 11.695611 2.078487 12 C 2.430451 3.584108 3.283110 9.918490 3.457620 13 C 3.221846 4.405796 2.963318 9.986810 4.230463 14 C 4.648975 5.823606 2.467781 10.018826 5.719009 15 C 5.703296 6.883003 3.142082 10.299123 6.731294 16 C 4.935971 6.455214 1.300120 8.868124 6.158527 17 C 6.394562 8.085761 2.300853 7.743566 7.658963 18 C 5.661600 7.580925 1.375931 6.846024 6.970899 19 C 8.792114 11.025231 6.468953 1.158634 9.884917 20 C 6.125202 8.232592 2.455164 5.380105 7.419470 21 C 7.069027 9.143604 3.722330 4.820156 8.319644 22 C 7.816424 9.966077 4.862432 3.501060 9.016406 23 C 7.734726 9.966856 5.073004 2.586768 8.902580 24 C 6.876924 9.133839 4.233118 3.505124 8.061416 25 C 6.021293 8.234986 2.855523 4.824523 7.281155 26 C 3.702406 4.172077 4.422302 11.350023 4.319121 27 C 4.082569 4.502897 5.190486 11.583479 4.515749 28 C 5.068589 4.942443 6.532406 12.913170 5.204862 29 C 5.672080 5.102353 7.190798 13.960970 5.690917 30 C 5.400604 4.801296 6.662737 13.776253 5.528819 31 C 4.468194 4.327011 5.338329 12.531556 4.866868 32 H 2.092486 2.143153 6.809878 10.745532 1.076927 33 H 3.226183 2.143895 6.093663 12.474205 3.137061 34 H 3.386233 5.292487 2.029896 8.173754 4.614619 35 H 5.083476 5.901760 3.315726 10.920563 6.032931 36 H 7.280669 8.951952 3.338922 7.695925 8.525959 37 H 7.417268 9.360906 4.060846 5.622468 8.649431 38 H 8.652853 10.755639 5.819697 3.476950 9.817748 39 H 7.105137 9.360112 4.870883 3.484914 8.220679 40 H 5.547962 7.729016 2.501247 5.639042 6.798081 41 H 3.997213 4.827235 4.948759 10.816040 4.534242 42 H 6.587806 5.791744 8.259889 14.972122 6.464751 43 H 6.157806 5.301276 7.411721 14.657564 6.202030 44 H 3.273982 3.914148 3.771811 10.651497 4.104319 45 H 2.579390 4.189951 2.672816 8.938246 3.785602 46 H 5.611704 7.032344 2.938103 9.551402 6.684044 47 H 6.658600 7.847838 3.447470 10.482947 7.723561 48 H 5.917162 6.798902 4.142324 11.246163 6.789029 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702705 2.531727 1.561680 0.000000 15 C 5.857271 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892303 2.506852 1.498936 2.477774 17 C 7.071918 4.645319 4.779243 3.903467 4.685978 18 C 6.696428 4.258338 4.247304 3.658529 4.333342 19 C 10.704276 8.841636 8.905061 8.891494 9.204061 20 C 7.523771 5.235923 5.261355 4.916231 5.447534 21 C 8.466689 6.264493 6.496410 6.126551 6.741812 22 C 9.421380 7.344412 7.562095 7.319313 7.844893 23 C 9.536827 7.549568 7.604737 7.516072 7.880231 24 C 8.707915 6.719768 6.581239 6.570248 6.810097 25 C 7.670300 5.523572 5.328727 5.212401 5.507971 26 C 3.259591 2.525762 1.516948 2.515474 3.006574 27 C 3.943409 3.625349 2.523351 3.559704 3.579297 28 C 4.531423 4.763604 3.792512 4.700385 4.584067 29 C 4.582508 5.102003 4.331937 5.070116 5.086044 30 C 3.997524 4.386581 3.831889 4.401465 4.703010 31 C 3.290449 3.087009 2.547869 3.127865 3.706356 32 H 3.117407 4.442469 5.132792 6.640831 7.573796 33 H 1.077581 2.830804 3.658670 4.710732 5.873548 34 H 4.603838 2.599571 1.920297 2.527235 3.068569 35 H 4.668595 2.762350 2.159362 1.090497 2.156213 36 H 7.948887 5.591256 5.831104 4.937208 5.689540 37 H 8.607066 6.406932 6.778225 6.291642 7.028666 38 H 10.224502 8.199143 8.518519 8.249810 8.826488 39 H 9.038678 7.190336 6.928535 7.044333 7.142343 40 H 7.165402 5.052538 4.618479 4.582886 4.722856 41 H 4.418936 3.873268 2.715411 3.788726 3.673370 42 H 5.406027 6.148924 5.411201 6.114231 6.043618 43 H 4.481833 5.046267 4.675636 5.087273 5.452005 44 H 2.665276 1.087374 2.178346 2.673550 4.141055 45 H 3.283888 1.087797 2.157247 2.833811 4.199325 46 H 6.142450 4.161612 2.760308 2.154087 1.087939 47 H 6.760146 4.691455 3.500070 2.167306 1.088796 48 H 5.807269 4.235996 2.801839 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718650 6.598852 5.687405 0.000000 20 C 3.585557 2.530010 1.466033 4.221481 0.000000 21 C 4.709606 3.022229 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447625 2.416316 23 C 6.306990 5.195599 4.259283 1.428136 2.793348 24 C 5.522065 4.930383 3.751821 2.449279 2.415918 25 C 4.142012 3.752913 2.477634 3.712920 1.397100 26 C 3.835456 6.193556 5.732097 10.294080 6.750918 27 C 4.835448 7.200589 6.552166 10.588686 7.394051 28 C 6.077623 8.476372 7.895283 11.935715 8.770100 29 C 6.520181 8.906953 8.515509 12.945046 9.535677 30 C 5.821421 8.120837 7.908251 12.713393 9.053193 31 C 4.491696 6.768294 6.556203 11.450786 7.717605 32 H 7.019725 8.422453 7.637388 9.956744 7.914728 33 H 5.498909 7.237812 7.041698 11.446385 8.022507 34 H 2.529525 4.276032 3.264160 7.120492 3.851948 35 H 2.116087 4.252485 4.323020 9.779632 5.689177 36 H 3.481331 1.075997 2.203985 6.591131 2.927952 37 H 4.814709 2.731867 2.718729 4.574226 2.152968 38 H 6.848464 5.060192 4.636395 2.663074 3.397058 39 H 6.161830 5.866956 4.619031 2.666451 3.396344 40 H 3.756424 4.016530 2.671386 4.586374 2.141196 41 H 4.860434 7.124751 6.299120 9.863619 6.960381 42 H 7.577932 9.966657 9.588024 13.970045 10.605071 43 H 6.461998 8.660899 8.591091 13.577663 9.806505 44 H 3.060619 4.679171 4.609137 9.551299 5.750798 45 H 2.612793 3.914371 3.434867 7.858013 4.297235 46 H 2.746481 4.795089 4.156555 8.492995 5.033081 47 H 2.700458 4.527339 4.398581 9.380554 5.562991 48 H 3.426834 5.714412 5.382092 10.167999 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406075 1.382414 0.000000 26 C 8.006721 9.053889 9.029217 7.937263 6.724688 27 C 8.714696 9.636466 9.416516 8.208712 7.112196 28 C 10.091510 11.018844 10.782761 9.556888 8.479003 29 C 10.813082 11.837583 11.731422 10.566274 9.411061 30 C 10.258627 11.376341 11.430811 10.364250 9.128765 31 C 8.899556 10.035882 10.144047 9.126353 7.864617 32 H 8.766211 9.322831 9.097485 8.272135 7.647447 33 H 8.957888 10.007951 10.220212 9.410089 8.289039 34 H 5.171735 6.047481 5.879176 4.757093 3.587602 35 H 6.790273 8.055142 8.380815 7.520629 6.149027 36 H 2.920027 4.238647 5.259847 5.269688 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304933 9.114506 8.760829 7.496304 6.497333 42 H 11.888734 12.904880 12.773578 11.589027 10.452528 43 H 10.959305 12.127325 12.268067 11.252487 9.987169 44 H 6.678134 7.855397 8.218806 7.485612 6.241792 45 H 5.251070 6.310050 6.565217 5.828779 4.665931 46 H 6.391698 7.365624 7.231925 6.067381 4.845281 47 H 6.770569 7.910623 8.043861 7.063506 5.760917 48 H 7.795467 8.883877 8.868123 7.746122 6.474166 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398947 1.382764 0.000000 29 C 2.815016 2.423806 1.382613 0.000000 30 C 2.436440 2.783110 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219414 5.217201 5.837717 6.421935 6.417077 33 H 3.299345 4.156627 4.572540 4.310200 3.475506 34 H 3.183460 3.589355 4.971579 5.853323 5.616079 35 H 2.703269 3.936450 4.873794 4.939441 4.025440 36 H 7.237581 8.269567 9.538231 9.933410 9.099129 37 H 8.289506 9.135562 10.493397 11.097890 10.419960 38 H 10.022314 10.652033 12.034721 12.820196 12.310172 39 H 8.176293 8.266910 9.568590 10.673190 10.610427 40 H 5.921103 6.188397 7.535809 8.523238 8.337644 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137987 1.079633 2.159455 43 H 3.399035 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168973 5.145560 5.204559 4.236076 45 H 3.446107 4.434943 5.672227 6.126196 5.453392 46 H 3.356471 3.618666 4.725451 5.487663 5.321945 47 H 3.999982 4.622969 5.535502 5.919138 5.450326 48 H 2.664992 3.048448 3.806717 4.220470 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842029 0.000000 33 H 2.878343 4.148059 0.000000 34 H 4.418749 5.252812 5.157674 0.000000 35 H 2.790455 7.032586 4.431224 3.528522 0.000000 36 H 7.750782 9.266376 8.091045 5.310256 5.194025 37 H 9.043798 9.166871 9.002314 5.702553 6.803448 38 H 10.955905 10.101535 10.795771 7.067892 8.924634 39 H 9.443337 8.329745 9.800540 5.026522 8.055896 40 H 7.130442 7.186681 7.784767 2.795179 5.600129 41 H 3.357011 5.088610 4.841896 3.145996 4.416494 42 H 3.376704 7.120437 5.082398 6.901674 5.937985 43 H 2.127786 7.110602 3.742444 6.533517 4.513871 44 H 2.948580 5.147012 2.581326 3.520630 2.464786 45 H 4.132133 4.646100 3.732571 2.361636 3.245271 46 H 4.347495 7.416407 6.336799 2.607516 3.053048 47 H 4.501475 8.586353 6.694004 3.903170 2.518052 48 H 3.199103 7.636125 5.733031 3.698611 2.478211 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700329 2.456139 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472532 0.000000 41 H 8.198204 8.838694 10.154467 7.450097 5.522661 42 H 10.988248 12.176651 13.891998 11.657936 9.545070 43 H 9.585849 11.034345 13.026411 11.553244 9.242455 44 H 5.546344 6.652832 8.645554 8.045815 5.849801 45 H 4.817959 5.401883 7.141793 6.379201 4.346138 46 H 5.810468 6.836011 8.392482 6.285596 3.953912 47 H 5.427323 6.972946 8.846530 7.466361 5.083442 48 H 6.717024 8.086099 9.876450 7.999746 5.623559 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521893 0.000000 44 H 4.625734 6.213784 4.689131 0.000000 45 H 4.473069 7.183200 6.118080 1.769820 0.000000 46 H 3.387621 6.440843 6.183986 4.647810 4.310880 47 H 4.739945 6.824283 6.074699 4.784561 4.893266 48 H 3.332825 5.111114 4.706329 4.428246 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114739566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716713737 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000012 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 -0.000001667 -0.000001592 2 9 -0.000000036 -0.000000547 -0.000000512 3 9 0.000002397 0.000001773 0.000001102 4 8 0.000000552 0.000000562 0.000000252 5 7 -0.000000408 0.000000914 0.000000365 6 7 -0.000001526 0.000000893 0.000001457 7 7 -0.000001625 0.000001239 0.000001488 8 7 -0.000000494 -0.000000286 -0.000000757 9 7 -0.000001136 0.000000509 0.000000941 10 6 -0.000000947 0.000000771 0.000001946 11 6 -0.000001811 0.000000356 0.000001172 12 6 -0.000000795 -0.000000086 0.000000439 13 6 0.000000316 0.000000148 -0.000000401 14 6 0.000000646 -0.000000724 -0.000000846 15 6 0.000001517 -0.000000115 -0.000000942 16 6 0.000000816 -0.000000895 -0.000000917 17 6 -0.000000945 -0.000001553 -0.000000992 18 6 -0.000000539 -0.000000892 -0.000001107 19 6 -0.000001052 0.000000072 0.000000749 20 6 -0.000000838 -0.000000545 -0.000000466 21 6 -0.000001282 -0.000000902 -0.000000372 22 6 -0.000001658 -0.000000604 -0.000000152 23 6 -0.000000909 0.000000037 0.000000352 24 6 -0.000000052 0.000000178 0.000000348 25 6 -0.000000192 -0.000000133 -0.000000287 26 6 0.000001199 -0.000000003 0.000000309 27 6 0.000001372 0.000000805 0.000000814 28 6 0.000001660 0.000001035 0.000000723 29 6 0.000001910 0.000000941 0.000000031 30 6 0.000000943 0.000000432 -0.000000349 31 6 0.000000652 -0.000000156 -0.000000133 32 1 -0.000001443 0.000001801 0.000002418 33 1 -0.000001037 0.000000166 0.000000451 34 1 0.000000357 0.000000285 0.000000257 35 1 0.000000424 -0.000000866 -0.000001154 36 1 -0.000001124 -0.000001909 -0.000001882 37 1 -0.000001627 -0.000001414 -0.000000925 38 1 -0.000001964 -0.000000860 -0.000000446 39 1 0.000000073 0.000000785 0.000000774 40 1 0.000000445 0.000000275 0.000000296 41 1 0.000001368 0.000001318 0.000000729 42 1 0.000002060 0.000000917 0.000000557 43 1 0.000000957 -0.000000062 -0.000000329 44 1 -0.000000731 -0.000000516 -0.000000355 45 1 -0.000001086 -0.000000209 0.000000148 46 1 0.000001762 -0.000000123 -0.000000731 47 1 0.000001982 -0.000000744 -0.000001610 48 1 0.000002089 -0.000000401 -0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000111 Search for a local minimum. Step number 109 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 DE= 3.68D-11 DEPred=-1.73D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00265 0.00303 0.00352 0.00551 Eigenvalues --- 0.00586 0.00803 0.01023 0.01142 0.01244 Eigenvalues --- 0.01463 0.01613 0.01762 0.01866 0.01889 Eigenvalues --- 0.02016 0.02070 0.02130 0.02153 0.02159 Eigenvalues --- 0.02178 0.02186 0.02214 0.02223 0.02241 Eigenvalues --- 0.02285 0.02322 0.02347 0.02397 0.02535 Eigenvalues --- 0.02673 0.03079 0.03642 0.04149 0.04390 Eigenvalues --- 0.04714 0.04830 0.05046 0.05135 0.05378 Eigenvalues --- 0.05549 0.05658 0.05717 0.05997 0.06460 Eigenvalues --- 0.08142 0.08369 0.08978 0.09364 0.11493 Eigenvalues --- 0.12079 0.12392 0.12679 0.13472 0.14329 Eigenvalues --- 0.14918 0.15076 0.15492 0.15697 0.15776 Eigenvalues --- 0.15915 0.15944 0.15989 0.16180 0.16458 Eigenvalues --- 0.16852 0.17060 0.18356 0.19259 0.19974 Eigenvalues --- 0.20583 0.21002 0.22024 0.22109 0.22543 Eigenvalues --- 0.22613 0.23125 0.23380 0.23495 0.24641 Eigenvalues --- 0.24989 0.25328 0.25574 0.25982 0.26515 Eigenvalues --- 0.26845 0.27943 0.28361 0.29506 0.30347 Eigenvalues --- 0.31063 0.32190 0.33839 0.34331 0.35342 Eigenvalues --- 0.36223 0.37423 0.38366 0.39264 0.40626 Eigenvalues --- 0.41122 0.42694 0.43950 0.44709 0.45027 Eigenvalues --- 0.45700 0.45971 0.46278 0.46764 0.47037 Eigenvalues --- 0.47482 0.48033 0.48555 0.49058 0.49409 Eigenvalues --- 0.49842 0.49953 0.50931 0.51381 0.52187 Eigenvalues --- 0.52707 0.54045 0.54989 0.58142 0.59340 Eigenvalues --- 0.60593 0.61100 0.61516 0.62009 0.63197 Eigenvalues --- 0.64320 0.64778 0.65944 0.66920 0.67045 Eigenvalues --- 0.73999 0.77942 1.36760 Eigenvalue 1 is 8.80D-05 Eigenvector: D61 D62 D60 D55 D56 1 0.25601 0.25425 0.24916 0.24338 0.24162 D58 D59 D54 D57 D7 1 0.24024 0.23849 0.23653 0.23339 -0.16324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.15311164D-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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00001 0.00001 3.23836 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00001 -0.00001 2.49112 R11 2.56333 0.00000 0.00000 0.00001 0.00001 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48331 R13 2.45687 -0.00000 0.00000 -0.00001 -0.00001 2.45686 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00001 -0.00001 2.05563 R21 2.95115 -0.00000 0.00000 -0.00001 -0.00001 2.95114 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69878 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64013 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04338 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04158 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63945 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61304 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00001 0.00001 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00001 0.00001 2.60775 R51 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04089 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24491 A6 1.78092 -0.00000 0.00000 -0.00001 -0.00001 1.78091 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 0.00001 0.00001 2.01602 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00001 -0.00001 2.14762 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88672 A17 1.87851 0.00000 0.00000 -0.00001 -0.00001 1.87850 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00001 0.00001 1.90080 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 0.00000 0.00001 0.00001 1.91250 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A33 1.91373 0.00000 0.00000 0.00001 0.00001 1.91373 A34 1.93112 0.00000 0.00000 -0.00001 -0.00001 1.93112 A35 1.92708 0.00000 0.00000 0.00001 0.00001 1.92709 A36 1.90100 -0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 -0.00000 0.00000 -0.00001 -0.00001 1.89440 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 -0.00000 0.00000 0.00000 0.00000 2.14217 A41 2.15597 0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00001 -0.00001 1.92916 A43 2.11098 0.00000 0.00000 0.00001 0.00001 2.11099 A44 2.24269 0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00001 0.00001 2.08533 A47 2.20752 -0.00000 0.00000 -0.00001 -0.00001 2.20751 A48 2.11673 -0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 0.00000 0.00000 2.07947 A54 2.09217 0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 0.00000 -0.00000 -0.00000 2.09838 A59 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10709 A64 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00001 0.00001 2.10061 A67 2.13658 -0.00000 0.00000 -0.00001 -0.00001 2.13657 A68 2.04600 0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 0.00000 0.00000 0.00001 0.00001 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 -0.00000 0.00000 0.00000 0.00000 3.14443 A85 3.14250 0.00000 0.00000 0.00002 0.00002 3.14252 D1 -0.00065 -0.00000 0.00000 0.00001 0.00001 -0.00064 D2 3.13545 -0.00000 0.00000 -0.00001 -0.00001 3.13544 D3 0.00628 0.00000 0.00000 -0.00001 -0.00001 0.00628 D4 -3.10944 -0.00000 0.00000 0.00000 0.00000 -3.10944 D5 1.14841 0.00000 0.00000 -0.00004 -0.00004 1.14837 D6 -0.95341 -0.00000 0.00000 -0.00004 -0.00004 -0.95345 D7 -3.03070 0.00000 0.00000 -0.00004 -0.00004 -3.03075 D8 0.00644 -0.00000 0.00000 0.00001 0.00001 0.00645 D9 3.07641 -0.00000 0.00000 0.00001 0.00001 3.07642 D10 -0.00874 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D11 -3.14110 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D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D87 -3.11500 0.00000 0.00000 -0.00001 -0.00001 -3.11501 D88 0.01678 0.00000 0.00000 -0.00001 -0.00001 0.01677 D89 3.14087 -0.00000 0.00000 0.00002 0.00002 3.14089 D90 0.00188 -0.00000 0.00000 0.00001 0.00001 0.00189 D91 0.00900 -0.00000 0.00000 0.00002 0.00002 0.00902 D92 -3.12998 0.00000 0.00000 0.00001 0.00001 -3.12998 D93 3.13923 0.00000 0.00000 -0.00002 -0.00002 3.13921 D94 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D95 -0.00497 0.00000 0.00000 -0.00001 -0.00001 -0.00498 D96 3.13901 -0.00000 0.00000 0.00000 0.00000 3.13901 D97 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 -0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D100 0.00540 -0.00000 0.00000 -0.00001 -0.00001 0.00539 D101 3.13456 0.00000 0.00000 0.00001 0.00001 3.13458 D102 -0.01706 0.00000 0.00000 0.00001 0.00001 -0.01705 D103 -0.00496 0.00000 0.00000 0.00001 0.00001 -0.00495 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00001 0.00001 0.03259 D106 -3.13462 -0.00000 0.00000 -0.00002 -0.00002 -3.13464 D107 -3.11112 -0.00000 0.00000 0.00002 0.00002 -3.11110 D108 0.00486 -0.00000 0.00000 -0.00001 -0.00001 0.00485 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00001 0.00001 -3.13191 D113 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D115 0.00621 -0.00000 0.00000 -0.00001 -0.00001 0.00620 D116 3.13925 -0.00000 0.00000 -0.00001 -0.00001 3.13924 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 0.00001 0.00001 -3.13916 D120 -0.00296 -0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00002 -0.00002 3.11707 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D123 -0.01925 -0.00000 0.00000 -0.00002 -0.00002 -0.01927 D124 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.581018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904971 8.064286 6.675686 2 9 0 -1.752088 11.004181 3.035880 3 9 0 2.296302 9.258863 -0.100065 4 8 0 1.182320 8.323097 4.443737 5 7 0 1.088872 11.261548 5.002126 6 7 0 2.345400 11.047035 5.440274 7 7 0 2.230131 12.965998 4.247716 8 7 0 -0.469156 7.321284 6.504822 9 7 0 3.560673 4.031738 12.060203 10 6 0 2.985803 12.095787 4.963027 11 6 0 1.043332 12.403349 4.290487 12 6 0 0.041223 10.303127 5.229370 13 6 0 0.060716 9.131428 4.219240 14 6 0 -1.251213 8.299356 4.378400 15 6 0 -1.236317 7.070924 3.468154 16 6 0 -1.416622 7.872538 5.805732 17 6 0 -2.172738 7.350976 8.051067 18 6 0 -0.872564 7.022532 7.785914 19 6 0 2.812982 4.542488 11.337343 20 6 0 0.073914 6.393706 8.712202 21 6 0 -0.174369 6.353324 10.086993 22 6 0 0.717512 5.746411 10.949471 23 6 0 1.888218 5.170078 10.448236 24 6 0 2.150183 5.213580 9.076973 25 6 0 1.249512 5.820127 8.221426 26 6 0 0.169082 9.642175 2.794978 27 6 0 1.207091 9.217020 1.972949 28 6 0 1.289274 9.684066 0.674047 29 6 0 0.369459 10.570424 0.144969 30 6 0 -0.666718 11.007067 0.957922 31 6 0 -0.744683 10.537895 2.253333 32 1 0 4.037226 12.242264 5.144219 33 1 0 0.133704 12.770106 3.844114 34 1 0 1.064471 7.914960 5.314782 35 1 0 -2.087802 8.945155 4.109611 36 1 0 -2.732546 7.191916 8.956100 37 1 0 -1.064069 6.817179 10.490105 38 1 0 0.522116 5.721107 12.011708 39 1 0 3.056736 4.769667 8.691800 40 1 0 1.444469 5.849740 7.159658 41 1 0 1.945722 8.532865 2.358602 42 1 0 0.472444 10.911612 -0.874145 43 1 0 -1.409236 11.707163 0.604491 44 1 0 -0.910988 10.826132 5.183074 45 1 0 0.174192 9.901039 6.231338 46 1 0 -0.369837 6.454924 3.699167 47 1 0 -2.138600 6.477976 3.608782 48 1 0 -1.177922 7.372797 2.423941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818746 0.000000 3 F 8.625025 5.410152 0.000000 4 O 4.664175 4.216756 4.771032 0.000000 5 N 5.382757 3.464594 5.612574 2.992495 0.000000 6 N 6.163557 4.751037 5.821969 3.125008 1.347907 7 N 7.502739 4.601666 5.714054 4.763702 2.185579 8 N 2.552340 5.219503 7.417985 2.824725 4.495689 9 N 9.330542 12.580890 13.296374 9.059960 10.401749 10 C 7.340806 5.230021 5.844523 4.213716 2.072639 11 C 6.332910 3.368394 5.543885 4.085494 1.346185 12 C 3.972946 2.918705 5.880369 2.416576 1.437977 13 C 3.996026 2.862482 4.865232 1.400641 2.491470 14 C 2.840369 3.060934 5.793286 2.434526 3.826174 15 C 3.749592 3.990412 5.477103 2.893010 5.031988 16 C 1.734581 4.194259 7.112393 2.968591 4.290532 17 C 1.713665 6.218919 9.489641 5.021380 5.935209 18 C 2.539397 6.260185 8.788148 4.133300 5.437459 19 C 8.174906 11.467678 12.382465 8.029562 9.394323 20 C 3.976429 7.537334 9.529123 4.813617 6.204086 21 C 4.692610 8.592896 10.877615 6.129188 7.179297 22 C 6.063016 9.816720 11.701374 7.012841 8.119455 23 C 6.751535 10.110965 11.320395 6.818638 8.210059 24 C 6.280707 9.233287 10.030139 5.663279 7.369441 25 C 4.968429 7.922999 9.064650 4.532141 6.324457 26 C 5.196098 2.367274 3.612930 2.342013 2.887886 27 C 6.352448 3.616699 2.342118 2.627643 3.656499 28 C 7.499004 4.070730 1.339459 4.009269 4.610952 29 C 7.723528 3.611990 2.343706 4.918397 4.958546 30 C 6.809006 2.344343 3.599311 4.772164 4.416157 31 C 5.508430 1.358186 4.052405 3.662860 3.382523 32 H 8.245908 6.284433 6.279650 4.899085 3.110432 33 H 6.276631 2.707017 5.706330 4.608149 2.128165 34 H 4.198908 4.761270 5.713497 0.969115 3.361250 35 H 2.833450 2.346315 6.086062 3.345489 4.031565 36 H 2.447661 7.109407 10.562940 6.080063 6.840983 37 H 4.415199 8.577285 11.375658 6.623641 7.382783 38 H 6.760809 10.660599 12.741998 8.029970 8.952762 39 H 7.103603 9.694503 9.900911 5.846908 7.722092 40 H 4.904698 7.334288 8.065440 3.682722 5.836871 41 H 6.510454 4.498879 2.587474 2.230375 3.894627 42 H 8.747236 4.499490 2.580162 5.956862 5.918868 43 H 7.236518 2.554091 4.496841 5.736539 5.077235 44 H 3.719094 2.312918 6.376095 3.345705 2.054694 45 H 3.612804 3.890814 6.708383 2.588772 2.049045 46 H 4.228075 4.800657 5.422595 2.540403 5.189332 47 H 3.536891 4.578662 6.415391 3.889747 5.936374 48 H 4.640926 3.727075 4.690212 3.248598 5.187271 6 7 8 9 10 6 N 0.000000 7 N 2.262278 0.000000 8 N 4.789176 6.651576 0.000000 9 N 9.721869 11.942625 7.610709 0.000000 10 C 1.318242 1.356458 6.091777 10.757753 0.000000 11 C 2.203856 1.314114 5.746154 11.695698 2.078485 12 C 2.430455 3.584110 3.283086 9.918524 3.457618 13 C 3.221840 4.405802 2.963321 9.986853 4.230459 14 C 4.648972 5.823605 2.467774 10.018827 5.719002 15 C 5.703281 6.883013 3.142065 10.299082 6.731285 16 C 4.935970 6.455195 1.300116 8.868124 6.158517 17 C 6.394581 8.085741 2.300857 7.743546 7.658967 18 C 5.661620 7.580920 1.375932 6.846019 6.970911 19 C 8.792223 11.025337 6.468956 1.158634 9.885044 20 C 6.125245 8.232613 2.455168 5.380101 7.419510 21 C 7.069098 9.143644 3.722337 4.820151 8.319711 22 C 7.816514 9.966141 4.862439 3.501056 9.016498 23 C 7.734812 9.966931 5.073008 2.586767 8.902677 24 C 6.876982 9.133898 4.233121 3.505124 8.061487 25 C 6.021324 8.235014 2.855524 4.824521 7.281193 26 C 3.702375 4.172070 4.422310 11.350079 4.319094 27 C 4.082529 4.502889 5.190520 11.583574 4.515716 28 C 5.068531 4.942408 6.532439 12.913272 5.204802 29 C 5.672015 5.102294 7.190821 13.961055 5.690842 30 C 5.400549 4.801238 6.662742 13.776309 5.528751 31 C 4.468157 4.326981 5.338320 12.531594 4.866826 32 H 2.092486 2.143152 6.809902 10.745728 1.076929 33 H 3.226190 2.143892 6.093642 12.474266 3.137060 34 H 3.386210 5.292483 2.029941 8.173808 4.614603 35 H 5.083487 5.901762 3.315721 10.920569 6.032932 36 H 7.280694 8.951931 3.338927 7.695894 8.525966 37 H 7.417342 9.360937 4.060852 5.622466 8.649495 38 H 8.652955 10.755712 5.819706 3.476945 9.817852 39 H 7.105193 9.360182 4.870887 3.484914 8.220755 40 H 5.547958 7.729023 2.501242 5.639042 6.798088 41 H 3.997186 4.827246 4.948809 10.816158 4.534227 42 H 6.587730 5.791668 8.259916 14.972213 6.464660 43 H 6.157748 5.301202 7.411720 14.657608 6.201955 44 H 3.273991 3.914147 3.771763 10.651500 4.104318 45 H 2.579386 4.189942 2.672793 8.938266 3.785590 46 H 5.611724 7.032412 2.938051 9.551318 6.684086 47 H 6.658597 7.847832 3.447501 10.482953 7.723554 48 H 5.917101 6.798888 4.142293 11.246088 6.788977 11 12 13 14 15 11 C 0.000000 12 C 2.509314 0.000000 13 C 3.417027 1.547133 0.000000 14 C 4.702704 2.531726 1.561677 0.000000 15 C 5.857285 3.896296 2.547960 1.528991 0.000000 16 C 5.373601 2.892277 2.506848 1.498936 2.477774 17 C 7.071884 4.645298 4.779249 3.903474 4.685979 18 C 6.696407 4.258313 4.247307 3.658525 4.333326 19 C 10.704344 8.841660 8.905096 8.891492 9.204019 20 C 7.523772 5.235911 5.261369 4.916229 5.447511 21 C 8.466704 6.264497 6.496433 6.126554 6.741789 22 C 9.421415 7.344425 7.562125 7.319316 7.844865 23 C 9.536872 7.549579 7.604765 7.516070 7.880196 24 C 8.707947 6.719765 6.581259 6.570243 6.810064 25 C 7.670307 5.523554 5.328737 5.212394 5.507943 26 C 3.259592 2.525761 1.516947 2.515477 3.006600 27 C 3.943411 3.625349 2.523356 3.559714 3.579331 28 C 4.531404 4.763595 3.792513 4.700397 4.584120 29 C 4.582470 5.101991 4.331941 5.070134 5.086115 30 C 3.997482 4.386568 3.831889 4.401477 4.703076 31 C 3.290427 3.086999 2.547863 3.127865 3.706397 32 H 3.117404 4.442470 5.132788 6.640827 7.573784 33 H 1.077582 2.830808 3.658692 4.710739 5.873583 34 H 4.603832 2.599552 1.920295 2.527244 3.068560 35 H 4.668600 2.762371 2.159362 1.090497 2.156208 36 H 7.948851 5.591238 5.831112 4.937217 5.689543 37 H 8.607073 6.406937 6.778247 6.291646 7.028645 38 H 10.224544 8.199163 8.518553 8.249816 8.826462 39 H 9.038720 7.190335 6.928556 7.044327 7.142309 40 H 7.165392 5.052501 4.618474 4.582872 4.722829 41 H 4.418952 3.873274 2.715419 3.788734 3.673384 42 H 5.405979 6.148910 5.411205 6.114254 6.043699 43 H 4.481777 5.046251 4.675637 5.087288 5.452079 44 H 2.665275 1.087375 2.178350 2.673547 4.141060 45 H 3.283880 1.087794 2.157247 2.833822 4.199318 46 H 6.142513 4.161629 2.760349 2.154091 1.087939 47 H 6.760137 4.691451 3.500065 2.167301 1.088797 48 H 5.807273 4.235986 2.801804 2.164207 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425957 0.000000 18 C 2.222528 1.366980 0.000000 19 C 7.718647 6.598835 5.687399 0.000000 20 C 3.585556 2.530002 1.466033 4.221477 0.000000 21 C 4.709607 3.022215 2.496052 3.710360 1.397614 22 C 5.960956 4.396467 3.763631 2.447626 2.416316 23 C 6.306988 5.195584 4.259279 1.428135 2.793345 24 C 5.522062 4.930374 3.751818 2.449273 2.415915 25 C 4.142009 3.752907 2.477631 3.712915 1.397099 26 C 3.835454 6.193560 5.732103 10.294126 6.750937 27 C 4.835465 7.200617 6.552199 10.588768 7.394101 28 C 6.077639 8.476394 7.895313 11.935803 8.770149 29 C 6.520192 8.906962 8.515527 12.945117 9.535711 30 C 5.821416 8.120825 7.908247 12.713437 9.053204 31 C 4.491677 6.768272 6.556187 11.450813 7.717603 32 H 7.019726 8.422477 7.637421 9.956913 7.914795 33 H 5.498875 7.237755 7.041660 11.446428 8.022489 34 H 2.529556 4.276079 3.264204 7.120541 3.851997 35 H 2.116084 4.252492 4.323018 9.779635 5.689178 36 H 3.481340 1.075998 2.203987 6.591105 2.927942 37 H 4.814709 2.731848 2.718729 4.574228 2.152968 38 H 6.848467 5.060177 4.636397 2.663077 3.397060 39 H 6.161828 5.866949 4.619029 2.666444 3.396343 40 H 3.756417 4.016528 2.671381 4.586370 2.141194 41 H 4.860462 7.124797 6.299172 9.863723 6.960453 42 H 7.577947 9.966670 9.588045 13.970121 10.605109 43 H 6.461989 8.660877 8.591078 13.577695 9.806505 44 H 3.060570 4.679114 4.609082 9.551292 5.750755 45 H 2.612785 3.914373 3.434852 7.858025 4.297223 46 H 2.746453 4.795038 4.156491 8.492908 5.033010 47 H 2.700489 4.527381 4.398616 9.380561 5.563022 48 H 3.426839 5.714427 5.382071 10.167925 6.485980 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405168 1.397838 0.000000 24 C 2.778975 2.417169 1.396739 0.000000 25 C 2.406673 2.780412 2.406074 1.382414 0.000000 26 C 8.006746 9.053923 9.029255 7.937296 6.724710 27 C 8.714752 9.636533 9.416590 8.208782 7.112253 28 C 10.091563 11.018910 10.782838 9.556964 8.479064 29 C 10.813117 11.837631 11.731482 10.566335 9.411108 30 C 10.258638 11.376364 11.430844 10.364285 9.128788 31 C 8.899557 10.035893 10.144065 9.126370 7.864622 32 H 8.766308 9.322959 9.097618 8.272235 7.647509 33 H 8.957876 10.007958 10.220234 9.410105 8.289035 34 H 5.171791 6.047538 5.879225 4.757132 3.587638 35 H 6.790280 8.055149 8.380817 7.520628 6.149023 36 H 2.920004 4.238622 5.259825 5.269674 4.275318 37 H 1.081308 2.128753 3.380931 3.860037 3.390232 38 H 2.142270 1.080355 2.148095 3.394239 3.860719 39 H 3.859349 3.394566 2.147284 1.080396 2.142610 40 H 3.382827 3.860289 3.387270 2.139820 1.079924 41 H 8.305011 9.114596 8.760926 7.496397 6.497412 42 H 11.888771 12.904931 12.773642 11.589094 10.452581 43 H 10.959303 12.127334 12.268088 11.252512 9.987183 44 H 6.678102 7.855375 8.218786 7.485584 6.241749 45 H 5.251080 6.310064 6.565219 5.828760 4.665898 46 H 6.391624 7.365544 7.231845 6.067309 4.845213 47 H 6.770595 7.910643 8.043879 7.063531 5.760951 48 H 7.795435 8.883832 8.868060 7.746053 6.474106 26 27 28 29 30 26 C 0.000000 27 C 1.390666 0.000000 28 C 2.398944 1.382762 0.000000 29 C 2.815021 2.423807 1.382611 0.000000 30 C 2.436445 2.783111 2.378408 1.387520 0.000000 31 C 1.389481 2.373340 2.712959 2.384862 1.379960 32 H 5.219381 5.217156 5.837641 6.421843 6.416999 33 H 3.299377 4.156662 4.572561 4.310203 3.475497 34 H 3.183458 3.589366 4.971589 5.853332 5.616081 35 H 2.703262 3.936440 4.873781 4.939435 4.025433 36 H 7.237585 8.269594 9.538252 9.933417 9.099114 37 H 8.289526 9.135609 10.493439 11.097913 10.419959 38 H 10.022352 10.652103 12.034789 12.820245 12.310195 39 H 8.176331 8.266989 9.568678 10.673264 10.610473 40 H 5.921116 6.188447 7.535867 8.523283 8.337665 41 H 2.139496 1.078134 2.143342 3.396531 3.861143 42 H 3.894350 3.393713 2.137985 1.079634 2.159461 43 H 3.399043 3.862467 3.373384 2.160345 1.079991 44 H 2.875988 4.168981 5.145560 5.204558 4.236072 45 H 3.446101 4.434934 5.672210 6.126181 5.453379 46 H 3.356570 3.618799 4.725606 5.487824 5.322083 47 H 3.999979 4.622982 5.535522 5.919163 5.450336 48 H 2.664989 3.048416 3.806725 4.220535 3.952020 31 32 33 34 35 31 C 0.000000 32 H 5.841981 0.000000 33 H 2.878353 4.148057 0.000000 34 H 4.418744 5.252802 5.157678 0.000000 35 H 2.790441 7.032589 4.431234 3.528535 0.000000 36 H 7.750759 9.266405 8.090982 5.310304 5.194034 37 H 9.043791 9.166966 9.002289 5.702611 6.803455 38 H 10.955917 10.101678 10.795780 7.067953 8.924645 39 H 9.443363 8.329850 9.800572 5.026553 8.055894 40 H 7.130442 7.186707 7.784755 2.795192 5.600117 41 H 3.357008 5.088584 4.841938 3.146015 4.416484 42 H 3.376711 7.120323 5.082392 6.901683 5.937983 43 H 2.127792 7.110514 3.742415 6.533519 4.513868 44 H 2.948579 5.147015 2.581323 3.520612 2.464810 45 H 4.132124 4.646094 3.732563 2.361606 3.245313 46 H 4.347596 7.416447 6.336883 2.607519 3.053050 47 H 4.501465 8.586350 6.694001 3.903207 2.518011 48 H 3.199164 7.636059 5.733080 3.698544 2.478240 36 37 38 39 40 36 H 0.000000 37 H 2.297262 0.000000 38 H 4.700303 2.456142 0.000000 39 H 6.281157 4.940368 4.283845 0.000000 40 H 4.740896 4.280254 4.940615 2.472534 0.000000 41 H 8.198251 8.838765 10.154561 7.450195 5.522731 42 H 10.988258 12.176675 13.892049 11.658017 9.545122 43 H 9.585821 11.034330 13.026419 11.553282 9.242470 44 H 5.546290 6.652798 8.645538 8.045792 5.849747 45 H 4.817966 5.401905 7.141818 6.379177 4.346079 46 H 5.810413 6.835936 8.392402 6.285530 3.953853 47 H 5.427365 6.972967 8.846549 7.466385 5.083481 48 H 6.717044 8.086079 9.876411 7.999667 5.623491 41 42 43 44 45 41 H 0.000000 42 H 4.275469 0.000000 43 H 4.940528 2.521901 0.000000 44 H 4.625744 6.213782 4.689124 0.000000 45 H 4.473064 7.183182 6.118067 1.769823 0.000000 46 H 3.387738 6.441015 6.184123 4.647826 4.310866 47 H 4.739959 6.824318 6.074712 4.784547 4.893278 48 H 3.332744 5.111192 4.706446 4.428272 4.766182 46 47 48 46 H 0.000000 47 H 1.771221 0.000000 48 H 1.766831 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395195 0.0704333 0.0655751 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117112274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719086189 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000056 0.000012 -0.000014 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000534 -0.000001291 0.000000008 2 9 -0.000000629 -0.000001342 -0.000001470 3 9 0.000004030 0.000000817 0.000000162 4 8 0.000001880 0.000001996 -0.000002282 5 7 -0.000003100 -0.000000446 -0.000000623 6 7 -0.000005349 0.000002261 0.000000778 7 7 0.000000770 -0.000001501 0.000003261 8 7 0.000003363 -0.000002101 0.000002548 9 7 -0.000001484 0.000000646 -0.000000059 10 6 0.000002955 0.000005048 -0.000000810 11 6 -0.000002542 0.000000240 0.000003118 12 6 0.000001643 0.000001128 -0.000001623 13 6 0.000001328 0.000000617 0.000000410 14 6 -0.000000858 0.000000808 -0.000001263 15 6 0.000001079 -0.000001593 -0.000001063 16 6 -0.000002836 -0.000002019 -0.000002506 17 6 -0.000001488 -0.000000778 -0.000004947 18 6 -0.000000981 -0.000000999 0.000000549 19 6 -0.000000376 0.000000415 0.000003104 20 6 -0.000000823 0.000000323 -0.000000381 21 6 -0.000002022 -0.000000492 -0.000001214 22 6 -0.000001503 -0.000000476 0.000000955 23 6 -0.000000634 -0.000000798 -0.000000037 24 6 0.000000195 -0.000000282 -0.000000251 25 6 0.000000544 -0.000000630 -0.000000871 26 6 -0.000003149 0.000002176 -0.000000034 27 6 0.000001095 -0.000000012 0.000002048 28 6 0.000002287 0.000001582 -0.000000293 29 6 -0.000001488 0.000002279 0.000001702 30 6 0.000001534 -0.000000940 0.000001162 31 6 0.000003357 0.000001881 -0.000002824 32 1 -0.000002274 0.000001359 0.000002744 33 1 -0.000000694 -0.000000790 0.000000482 34 1 -0.000000268 -0.000001369 0.000002795 35 1 0.000000744 -0.000000259 -0.000001276 36 1 -0.000000992 -0.000001532 -0.000002730 37 1 -0.000000921 -0.000001690 -0.000000889 38 1 -0.000001906 -0.000001149 -0.000001343 39 1 -0.000000271 0.000001189 0.000000942 40 1 0.000000404 0.000000117 0.000000402 41 1 0.000002764 0.000000294 0.000001305 42 1 0.000001607 0.000000790 0.000001018 43 1 0.000001745 -0.000000880 0.000000201 44 1 0.000000032 -0.000000839 0.000000116 45 1 -0.000002088 -0.000001177 0.000001723 46 1 0.000001850 0.000000059 -0.000000236 47 1 0.000002492 -0.000000988 -0.000001788 48 1 0.000001510 0.000000348 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005349 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003968 RMS 0.000000858 Search for a local minimum. Step number 110 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 DE= 4.77D-10 DEPred=-1.58D-11 R=-3.02D+01 Trust test=-3.02D+01 RLast= 3.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00109 0.00183 0.00278 0.00360 0.00569 Eigenvalues --- 0.00591 0.00661 0.00909 0.01155 0.01352 Eigenvalues --- 0.01519 0.01638 0.01746 0.01803 0.01995 Eigenvalues --- 0.02027 0.02080 0.02104 0.02138 0.02157 Eigenvalues --- 0.02184 0.02209 0.02221 0.02235 0.02251 Eigenvalues --- 0.02279 0.02331 0.02357 0.02367 0.02534 Eigenvalues --- 0.02579 0.03057 0.03531 0.03717 0.04357 Eigenvalues --- 0.04652 0.04699 0.05094 0.05398 0.05522 Eigenvalues --- 0.05595 0.05655 0.05731 0.05992 0.06721 Eigenvalues --- 0.07944 0.08356 0.08519 0.08966 0.11454 Eigenvalues --- 0.12169 0.12430 0.12914 0.13789 0.14403 Eigenvalues --- 0.14799 0.14898 0.15503 0.15671 0.15821 Eigenvalues --- 0.15931 0.15986 0.16011 0.16231 0.16315 Eigenvalues --- 0.16948 0.17329 0.18306 0.19287 0.20177 Eigenvalues --- 0.21132 0.21895 0.21972 0.22170 0.22475 Eigenvalues --- 0.22589 0.23134 0.23360 0.23933 0.24414 Eigenvalues --- 0.24976 0.25375 0.25638 0.26373 0.26576 Eigenvalues --- 0.27566 0.27819 0.27988 0.29754 0.30540 Eigenvalues --- 0.31461 0.32885 0.33938 0.35108 0.36102 Eigenvalues --- 0.36235 0.37382 0.38509 0.38973 0.39885 Eigenvalues --- 0.41039 0.43164 0.43470 0.44065 0.45068 Eigenvalues --- 0.45628 0.45914 0.46237 0.46657 0.47002 Eigenvalues --- 0.47657 0.48033 0.48326 0.49008 0.49325 Eigenvalues --- 0.49763 0.49818 0.50073 0.51297 0.51614 Eigenvalues --- 0.52461 0.53841 0.54345 0.55010 0.58148 Eigenvalues --- 0.59809 0.60766 0.61256 0.62133 0.62711 Eigenvalues --- 0.64050 0.64675 0.65615 0.66800 0.67148 Eigenvalues --- 0.74059 0.77940 1.36646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.85864005D-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: 0.08615 0.91385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 0.00000 -0.00000 3.27788 R2 3.23836 -0.00000 -0.00001 0.00000 -0.00001 3.23835 R3 2.56660 -0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83136 0.00000 0.00001 0.00000 0.00001 1.83137 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00001 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00001 2.49112 R11 2.56333 -0.00000 -0.00001 -0.00000 -0.00001 2.56333 R12 2.48331 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45686 0.00000 0.00001 -0.00000 0.00001 2.45687 R14 2.60013 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92366 -0.00000 -0.00000 0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05563 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95114 0.00000 0.00001 0.00000 0.00001 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69878 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 0.00000 -0.00000 2.64111 R34 2.64013 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 0.00000 2.61006 R36 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63945 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62574 -0.00000 -0.00000 0.00000 -0.00000 2.62574 R45 2.61304 0.00000 0.00000 -0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 -0.00001 0.00000 -0.00001 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60775 -0.00000 -0.00001 0.00000 -0.00001 2.60774 R51 2.04089 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 -0.00000 1.56068 A2 1.86474 0.00000 -0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24491 0.00000 0.00000 -0.00000 0.00000 2.24492 A6 1.78091 0.00000 0.00001 0.00000 0.00001 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 0.00000 -0.00000 1.95957 A9 2.01602 -0.00000 -0.00001 -0.00000 -0.00001 2.01601 A10 2.11951 0.00000 -0.00000 0.00000 -0.00000 2.11951 A11 2.14762 0.00000 0.00001 0.00000 0.00001 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 0.00000 1.97405 A16 1.88672 -0.00000 -0.00000 -0.00000 -0.00001 1.88671 A17 1.87850 0.00000 0.00001 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.180615D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064245 6.675675 2 9 0 -1.752079 11.004203 3.035862 3 9 0 2.296313 9.258787 -0.100034 4 8 0 1.182302 8.323103 4.443768 5 7 0 1.088870 11.261552 5.002154 6 7 0 2.345386 11.047035 5.440324 7 7 0 2.230161 12.965984 4.247752 8 7 0 -0.469174 7.321269 6.504811 9 7 0 3.560770 4.031858 12.060181 10 6 0 2.985816 12.095773 4.963077 11 6 0 1.043352 12.403352 4.290512 12 6 0 0.041211 10.303142 5.229385 13 6 0 0.060706 9.131442 4.219260 14 6 0 -1.251238 8.299382 4.378403 15 6 0 -1.236362 7.070976 3.468120 16 6 0 -1.416647 7.872523 5.805722 17 6 0 -2.172767 7.350913 8.051039 18 6 0 -0.872585 7.022493 7.785895 19 6 0 2.813041 4.542571 11.337336 20 6 0 0.073906 6.393681 8.712180 21 6 0 -0.174355 6.353331 10.086975 22 6 0 0.717544 5.746445 10.949456 23 6 0 1.888248 5.170110 10.448219 24 6 0 2.150189 5.213574 9.076949 25 6 0 1.249499 5.820089 8.221400 26 6 0 0.169085 9.642183 2.794997 27 6 0 1.207094 9.216998 1.972981 28 6 0 1.289289 9.684020 0.674069 29 6 0 0.369482 10.570380 0.144976 30 6 0 -0.666688 11.007053 0.957918 31 6 0 -0.744660 10.537909 2.253335 32 1 0 4.037235 12.242237 5.144291 33 1 0 0.133738 12.770105 3.844111 34 1 0 1.064426 7.914944 5.314804 35 1 0 -2.087815 8.945205 4.109635 36 1 0 -2.732581 7.191833 8.956064 37 1 0 -1.064047 6.817194 10.490091 38 1 0 0.522163 5.721166 12.011694 39 1 0 3.056740 4.769663 8.691774 40 1 0 1.444439 5.849674 7.159629 41 1 0 1.945715 8.532838 2.358650 42 1 0 0.472466 10.911544 -0.874145 43 1 0 -1.409198 11.707145 0.604472 44 1 0 -0.910991 10.826159 5.183070 45 1 0 0.174147 9.901053 6.231361 46 1 0 -0.369851 6.454996 3.699069 47 1 0 -2.138617 6.477995 3.608780 48 1 0 -1.178036 7.372883 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625011 5.410157 0.000000 4 O 4.664166 4.216763 4.771023 0.000000 5 N 5.382791 3.464610 5.612602 2.992492 0.000000 6 N 6.163576 4.751052 5.822010 3.125010 1.347904 7 N 7.502781 4.601685 5.714099 4.763693 2.185579 8 N 2.552343 5.219526 7.417942 2.824702 4.495699 9 N 9.330554 12.580871 13.296258 9.059892 10.401660 10 C 7.340839 5.230041 5.844569 4.213714 2.072645 11 C 6.332956 3.368412 5.543923 4.085489 1.346184 12 C 3.972980 2.918720 5.880380 2.416576 1.437975 13 C 3.996034 2.862491 4.865230 1.400641 2.491468 14 C 2.840366 3.060933 5.793269 2.434533 3.826175 15 C 3.749580 3.990375 5.477046 2.893035 5.031987 16 C 1.734580 4.194289 7.112366 2.968582 4.290555 17 C 1.713660 6.218963 9.489607 5.021359 5.935240 18 C 2.539399 6.260219 8.788106 4.133275 5.437476 19 C 8.174917 11.467672 12.382372 8.029509 9.394254 20 C 3.976433 7.537356 9.529063 4.813580 6.204081 21 C 4.692613 8.592906 10.877547 6.129136 7.179261 22 C 6.063021 9.816722 11.701294 7.012784 8.119402 23 C 6.751543 10.110968 11.320311 6.818589 8.210013 24 C 6.280714 9.233299 10.030061 5.663245 7.369423 25 C 4.968436 7.923024 9.064586 4.532118 6.324466 26 C 5.196108 2.367273 3.612935 2.342014 2.887889 27 C 6.352439 3.616701 2.342121 2.627633 3.656510 28 C 7.499000 4.070733 1.339461 4.009261 4.610975 29 C 7.723533 3.611986 2.343712 4.918388 4.958570 30 C 6.809031 2.344340 3.599315 4.772159 4.416174 31 C 5.508463 1.358187 4.052409 3.662861 3.382528 32 H 8.245930 6.284453 6.279707 4.899079 3.110434 33 H 6.276687 2.707025 5.706344 4.608134 2.128162 34 H 4.198880 4.761281 5.713486 0.969119 3.361270 35 H 2.833450 2.346313 6.086069 3.345493 4.031548 36 H 2.447653 7.109455 10.562906 6.080041 6.841017 37 H 4.415203 8.577294 11.375594 6.623584 7.382739 38 H 6.760811 10.660592 12.741912 8.029904 8.952692 39 H 7.103609 9.694513 9.900827 5.846880 7.722075 40 H 4.904707 7.334327 8.065386 3.682725 5.836913 41 H 6.510431 4.498882 2.587479 2.230360 3.894634 42 H 8.747237 4.499482 2.580168 5.956853 5.918897 43 H 7.236549 2.554085 4.496843 5.736533 5.077253 44 H 3.719154 2.312927 6.376099 3.345704 2.054688 45 H 3.612813 3.890822 6.708401 2.588782 2.049055 46 H 4.228102 4.800592 5.422440 2.540390 5.189304 47 H 3.536860 4.578668 6.415350 3.889747 5.936378 48 H 4.640889 3.726994 4.690208 3.248681 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789176 6.651581 0.000000 9 N 9.721747 11.942495 7.610704 0.000000 10 C 1.318245 1.356455 6.091780 10.757611 0.000000 11 C 2.203851 1.314116 5.746166 11.695600 2.078488 12 C 2.430451 3.584108 3.283104 9.918471 3.457621 13 C 3.221840 4.405799 2.963316 9.986804 4.230460 14 C 4.648975 5.823605 2.467781 10.018828 5.719008 15 C 5.703293 6.883003 3.142088 10.299138 6.731291 16 C 4.935983 6.455217 1.300119 8.868125 6.158537 17 C 6.394595 8.085777 2.300854 7.743565 7.658994 18 C 5.661623 7.580935 1.375931 6.846025 6.970921 19 C 8.792127 11.025236 6.468957 1.158634 9.884933 20 C 6.125223 8.232601 2.455165 5.380106 7.419492 21 C 7.069039 9.143599 3.722328 4.820160 8.319655 22 C 7.816434 9.966071 4.862431 3.501065 9.016416 23 C 7.734742 9.966863 5.073007 2.586768 8.902599 24 C 6.876947 9.133860 4.233124 3.505120 8.061445 25 C 6.021321 8.235010 2.855530 4.824520 7.281187 26 C 3.702385 4.172072 4.422300 11.350019 4.319103 27 C 4.082550 4.502905 5.190486 11.583483 4.515736 28 C 5.068563 4.942442 6.532406 12.913176 5.204838 29 C 5.672047 5.102335 7.190797 13.960971 5.690881 30 C 5.400570 4.801266 6.662734 13.776247 5.528779 31 C 4.468165 4.326987 5.338325 12.531547 4.866836 32 H 2.092486 2.143153 6.809894 10.745552 1.076927 33 H 3.226183 2.143895 6.093656 12.474187 3.137062 34 H 3.386238 5.292499 2.029900 8.173751 4.614627 35 H 5.083473 5.901751 3.315725 10.920562 6.032924 36 H 7.280711 8.951974 3.338923 7.695924 8.525998 37 H 7.417272 9.360888 4.060841 5.622474 8.649433 38 H 8.652856 10.755624 5.819695 3.476960 9.817750 39 H 7.105163 9.360141 4.870890 3.484906 8.220712 40 H 5.547997 7.729053 2.501258 5.639036 6.798121 41 H 3.997204 4.827256 4.948761 10.816050 4.534243 42 H 6.587770 5.791722 8.259888 14.972124 6.464710 43 H 6.157769 5.301236 7.411717 14.657554 6.201985 44 H 3.273982 3.914142 3.771798 10.651472 4.104318 45 H 2.579397 4.189952 2.672812 8.938223 3.785607 46 H 5.611711 7.032360 2.938108 9.551417 6.684054 47 H 6.658601 7.847835 3.447484 10.482976 7.723559 48 H 5.917146 6.798895 4.142326 11.246172 6.789013 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417026 1.547131 0.000000 14 C 4.702705 2.531729 1.561680 0.000000 15 C 5.857274 3.896300 2.547964 1.528993 0.000000 16 C 5.373627 2.892305 2.506853 1.498936 2.477774 17 C 7.071925 4.645329 4.779248 3.903468 4.685976 18 C 6.696429 4.258336 4.247303 3.658529 4.333344 19 C 10.704270 8.841622 8.905060 8.891499 9.204079 20 C 7.523770 5.235916 5.261353 4.916232 5.447541 21 C 8.466673 6.264476 6.496401 6.126548 6.741819 22 C 9.421363 7.344394 7.562088 7.319312 7.844904 23 C 9.536823 7.549556 7.604735 7.516076 7.880246 24 C 8.707926 6.719765 6.581244 6.570255 6.810113 25 C 7.670314 5.523574 5.328734 5.212409 5.507984 26 C 3.259595 2.525760 1.516947 2.515473 3.006573 27 C 3.943427 3.625350 2.523351 3.559701 3.579292 28 C 4.531435 4.763603 3.792511 4.700381 4.584063 29 C 4.582505 5.101999 4.331937 5.070114 5.086044 30 C 3.997508 4.386576 3.831889 4.401465 4.703014 31 C 3.290434 3.087003 2.547867 3.127864 3.706360 32 H 3.117407 4.442469 5.132787 6.640830 7.573791 33 H 1.077581 2.830804 3.658680 4.710731 5.873552 34 H 4.603849 2.599568 1.920296 2.527239 3.068574 35 H 4.668587 2.762352 2.159362 1.090497 2.156212 36 H 7.948898 5.591270 5.831110 4.937208 5.689535 37 H 8.607036 6.406907 6.778210 6.291634 7.028669 38 H 10.224476 8.199118 8.518506 8.249805 8.826498 39 H 9.038697 7.190337 6.928544 7.044343 7.142362 40 H 7.165431 5.052551 4.618494 4.582899 4.722871 41 H 4.418962 3.873272 2.715411 3.788721 3.673360 42 H 5.406023 6.148920 5.411200 6.114229 6.043618 43 H 4.481807 5.046260 4.675635 5.087273 5.452011 44 H 2.665268 1.087374 2.178346 2.673548 4.141053 45 H 3.283886 1.087797 2.157248 2.833818 4.199330 46 H 6.142466 4.161619 2.760316 2.154089 1.087939 47 H 6.760143 4.691457 3.500070 2.167306 1.088796 48 H 5.807268 4.235995 2.801835 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718652 6.598850 5.687406 0.000000 20 C 3.585557 2.530008 1.466034 4.221482 0.000000 21 C 4.709603 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396480 3.763632 2.447626 2.416316 23 C 6.306992 5.195597 4.259283 1.428137 2.793348 24 C 5.522070 4.930381 3.751822 2.449279 2.415918 25 C 4.142018 3.752912 2.477636 3.712920 1.397101 26 C 3.835454 6.193558 5.732096 10.294081 6.750917 27 C 4.835446 7.200592 6.552167 10.588696 7.394055 28 C 6.077621 8.476373 7.895283 11.935727 8.770104 29 C 6.520179 8.906953 8.515508 12.945053 9.535679 30 C 5.821419 8.120837 7.908248 12.713393 9.053191 31 C 4.491693 6.768294 6.556199 11.450782 7.717601 32 H 7.019738 8.422491 7.637416 9.956772 7.914759 33 H 5.498902 7.237807 7.041690 11.446371 8.022497 34 H 2.529530 4.276041 3.264165 7.120495 3.851953 35 H 2.116087 4.252487 4.323019 9.779634 5.689177 36 H 3.481332 1.075997 2.203986 6.591128 2.927950 37 H 4.814703 2.731866 2.718728 4.574226 2.152967 38 H 6.848460 5.060189 4.636394 2.663075 3.397058 39 H 6.161836 5.866953 4.619032 2.666451 3.396344 40 H 3.756433 4.016529 2.671388 4.586374 2.141196 41 H 4.860432 7.124755 6.299123 9.863635 6.960389 42 H 7.577930 9.966657 9.588023 13.970053 10.605073 43 H 6.461996 8.660898 8.591086 13.577658 9.806500 44 H 3.060613 4.679173 4.609127 9.551277 5.750783 45 H 2.612801 3.914390 3.434871 7.857995 4.297229 46 H 2.746480 4.795082 4.156554 8.493014 5.033087 47 H 2.700464 4.527341 4.398592 9.380585 5.563009 48 H 3.426835 5.714412 5.382092 10.168012 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006713 9.053882 9.029218 7.937271 6.724697 27 C 8.714694 9.636467 9.416525 8.208727 7.112210 28 C 10.091508 11.018845 10.782771 9.556905 8.479018 29 C 10.813076 11.837579 11.731428 10.566287 9.411074 30 C 10.258616 11.376331 11.430810 10.364259 9.128775 31 C 8.899543 10.035870 10.144043 9.126358 7.864623 32 H 8.766232 9.322853 9.097515 8.272173 7.647487 33 H 8.957861 10.007925 10.220200 9.410092 8.289047 34 H 5.171734 6.047480 5.879180 4.757102 3.587613 35 H 6.790267 8.055138 8.380816 7.520635 6.149034 36 H 2.920028 4.238645 5.259843 5.269683 4.275321 37 H 1.081306 2.128752 3.380930 3.860036 3.390232 38 H 2.142268 1.080353 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147284 1.080394 2.142608 40 H 3.382827 3.860288 3.387271 2.139819 1.079923 41 H 8.304936 9.114512 8.760844 7.496324 6.497350 42 H 11.888727 12.904876 12.773583 11.589042 10.452541 43 H 10.959290 12.127311 12.268062 11.252492 9.987176 44 H 6.678107 7.855370 8.218786 7.485602 6.241787 45 H 5.251053 6.310029 6.565202 5.828772 4.665930 46 H 6.391705 7.365635 7.231941 6.067398 4.845294 47 H 6.770589 7.910648 8.043889 7.063533 5.760940 48 H 7.795471 8.883883 8.868133 7.746133 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379957 32 H 5.219391 5.217181 5.837684 6.421890 6.417031 33 H 3.299361 4.156656 4.572568 4.310216 3.475506 34 H 3.183460 3.589357 4.971580 5.853324 5.616079 35 H 2.703267 3.936444 4.873787 4.939436 4.025437 36 H 7.237584 8.269570 9.538232 9.933410 9.099129 37 H 8.289491 9.135552 10.493387 11.097875 10.419940 38 H 10.022303 10.652030 12.034718 12.820187 12.310156 39 H 8.176307 8.266932 9.568614 10.673211 10.610442 40 H 5.921120 6.188418 7.535832 8.523259 8.337663 41 H 2.139500 1.078135 2.143344 3.396533 3.861144 42 H 3.894344 3.393713 2.137985 1.079632 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168976 5.145561 5.204558 4.236073 45 H 3.446104 4.434942 5.672224 6.126192 5.453387 46 H 3.356481 3.618673 4.725459 5.487675 5.321959 47 H 3.999977 4.622960 5.535491 5.919131 5.450322 48 H 2.664988 3.048433 3.806705 4.220468 3.951937 31 32 33 34 35 31 C 0.000000 32 H 5.841993 0.000000 33 H 2.878341 4.148060 0.000000 34 H 4.418748 5.252821 5.157684 0.000000 35 H 2.790452 7.032579 4.431215 3.528525 0.000000 36 H 7.750783 9.266423 8.091043 5.310266 5.194026 37 H 9.043776 9.166883 9.002272 5.702548 6.803437 38 H 10.955886 10.101551 10.795732 7.067889 8.924626 39 H 9.443347 8.329788 9.800554 5.026533 8.055904 40 H 7.130457 7.186727 7.784791 2.795198 5.600142 41 H 3.357010 5.088604 4.841930 3.145999 4.416487 42 H 3.376704 7.120385 5.082413 6.901674 5.937979 43 H 2.127786 7.110549 3.742431 6.533516 4.513868 44 H 2.948576 5.147011 2.581316 3.520625 2.464785 45 H 4.132128 4.646107 3.732566 2.361632 3.245279 46 H 4.347506 7.416416 6.336816 2.607527 3.053049 47 H 4.501472 8.586351 6.693999 3.903181 2.518047 48 H 3.199109 7.636105 5.733037 3.698609 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297303 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281162 4.940366 4.283843 0.000000 40 H 4.740892 4.280254 4.940612 2.472531 0.000000 41 H 8.198208 8.838690 10.154470 7.450123 5.522685 42 H 10.988247 12.176635 13.891988 11.657958 9.545092 43 H 9.585848 11.034320 13.026389 11.553256 9.242472 44 H 5.546350 6.652797 8.645519 8.045809 5.849807 45 H 4.817982 5.401861 7.141767 6.379197 4.346148 46 H 5.810457 6.836013 8.392492 6.285616 3.953926 47 H 5.427320 6.972962 8.846554 7.466389 5.083464 48 H 6.717021 8.086099 9.876455 7.999760 5.623569 41 42 43 44 45 41 H 0.000000 42 H 4.275472 0.000000 43 H 4.940527 2.521895 0.000000 44 H 4.625737 6.213782 4.689126 0.000000 45 H 4.473070 7.183195 6.118073 1.769819 0.000000 46 H 3.387624 6.440854 6.183999 4.647812 4.310887 47 H 4.739934 6.824275 6.074696 4.784557 4.893275 48 H 3.332803 5.111112 4.706339 4.428246 4.766203 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766834 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116166561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718140651 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000078 -0.000017 0.000017 Rot= 1.000000 0.000000 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000485 -0.000001959 -0.000001611 2 9 0.000000288 -0.000000528 -0.000000908 3 9 0.000002504 0.000001708 0.000001059 4 8 0.000000457 0.000000554 0.000000708 5 7 -0.000001069 0.000000984 0.000000993 6 7 -0.000001002 0.000000210 0.000001166 7 7 -0.000002188 0.000000937 0.000001217 8 7 0.000000207 -0.000000645 -0.000000411 9 7 -0.000001294 0.000000318 0.000001501 10 6 -0.000002048 0.000001467 0.000002194 11 6 -0.000000167 0.000000362 0.000000945 12 6 -0.000000494 -0.000000077 -0.000000053 13 6 0.000000065 -0.000000070 -0.000000402 14 6 0.000000859 -0.000000288 -0.000000730 15 6 0.000001516 -0.000000171 -0.000000990 16 6 0.000000264 -0.000000700 -0.000001136 17 6 -0.000000555 -0.000001131 -0.000001837 18 6 -0.000000706 -0.000001241 -0.000000460 19 6 -0.000000963 0.000000493 -0.000000552 20 6 -0.000000542 -0.000000592 -0.000000503 21 6 -0.000001204 -0.000000948 -0.000000781 22 6 -0.000001408 -0.000000629 -0.000000480 23 6 -0.000001082 -0.000000111 0.000000775 24 6 -0.000000337 0.000000246 0.000000668 25 6 -0.000000519 0.000000235 0.000000342 26 6 0.000000635 0.000000454 -0.000000040 27 6 0.000001137 0.000001108 0.000000753 28 6 0.000001802 0.000001134 0.000000548 29 6 0.000001599 0.000000890 0.000000604 30 6 0.000001196 -0.000000073 0.000000371 31 6 0.000000566 -0.000000260 -0.000000606 32 1 -0.000001054 0.000001783 0.000002467 33 1 -0.000001168 0.000000307 0.000000616 34 1 0.000000411 0.000000300 -0.000000057 35 1 0.000000534 -0.000000932 -0.000001128 36 1 -0.000001122 -0.000001818 -0.000001555 37 1 -0.000001857 -0.000001361 -0.000000877 38 1 -0.000002011 -0.000000947 -0.000000063 39 1 0.000000395 0.000000611 0.000000654 40 1 0.000000485 0.000000229 -0.000000196 41 1 0.000001867 0.000000921 0.000000931 42 1 0.000002023 0.000001127 0.000000140 43 1 0.000000776 0.000000137 -0.000000516 44 1 -0.000001150 -0.000000489 -0.000000257 45 1 -0.000000901 -0.000000294 0.000000491 46 1 0.000002093 -0.000000173 -0.000000418 47 1 0.000001643 -0.000000961 -0.000001484 48 1 0.000002002 -0.000000116 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002504 RMS 0.000001028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000795 RMS 0.000000160 Search for a local minimum. Step number 111 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 DE= -4.50D-10 DEPred=-5.18D-10 R= 8.69D-01 Trust test= 8.69D-01 RLast= 2.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00190 0.00264 0.00326 0.00565 0.00583 Eigenvalues --- 0.00673 0.00825 0.00967 0.01282 0.01403 Eigenvalues --- 0.01655 0.01691 0.01813 0.01913 0.02030 Eigenvalues --- 0.02102 0.02106 0.02138 0.02155 0.02166 Eigenvalues --- 0.02191 0.02223 0.02230 0.02246 0.02283 Eigenvalues --- 0.02292 0.02352 0.02395 0.02418 0.02567 Eigenvalues --- 0.02667 0.03644 0.03762 0.04378 0.04583 Eigenvalues --- 0.04712 0.04919 0.05165 0.05502 0.05576 Eigenvalues --- 0.05670 0.05733 0.05789 0.06148 0.06481 Eigenvalues --- 0.07794 0.08350 0.08855 0.09523 0.11206 Eigenvalues --- 0.12158 0.12869 0.13059 0.13950 0.14517 Eigenvalues --- 0.14855 0.15306 0.15530 0.15763 0.15854 Eigenvalues --- 0.15950 0.15997 0.16064 0.16221 0.16509 Eigenvalues --- 0.17171 0.17585 0.18762 0.19485 0.20835 Eigenvalues --- 0.21285 0.21985 0.22122 0.22231 0.22551 Eigenvalues --- 0.22754 0.23138 0.23425 0.24146 0.24757 Eigenvalues --- 0.25015 0.25403 0.25952 0.26462 0.26814 Eigenvalues --- 0.27737 0.27962 0.28276 0.30144 0.31097 Eigenvalues --- 0.32656 0.33311 0.34548 0.35197 0.36404 Eigenvalues --- 0.36902 0.38147 0.39171 0.39950 0.40585 Eigenvalues --- 0.41785 0.43685 0.44006 0.44722 0.45070 Eigenvalues --- 0.45591 0.45986 0.46275 0.46847 0.47234 Eigenvalues --- 0.48020 0.48464 0.48955 0.49204 0.49657 Eigenvalues --- 0.49930 0.50160 0.51188 0.51747 0.51954 Eigenvalues --- 0.53003 0.54090 0.55097 0.57893 0.58175 Eigenvalues --- 0.59838 0.60755 0.61459 0.62200 0.62604 Eigenvalues --- 0.64427 0.64704 0.65479 0.66970 0.67281 Eigenvalues --- 0.74143 0.77964 1.37217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.69341502D-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= 1.89607793D-03 Quartic linear search produced a step of -0.09368. Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 0.00000 -0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 -0.00000 2.63946 R40 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 -0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 -0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 -0.00000 0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 -0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 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-0.00000 -0.00000 3.12993 D119 -3.13916 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 -0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 -0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.739010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904994 8.064264 6.675678 2 9 0 -1.752088 11.004197 3.035853 3 9 0 2.296312 9.258792 -0.100036 4 8 0 1.182300 8.323107 4.443765 5 7 0 1.088869 11.261550 5.002160 6 7 0 2.345378 11.047029 5.440350 7 7 0 2.230176 12.965974 4.247767 8 7 0 -0.469174 7.321267 6.504808 9 7 0 3.560764 4.031854 12.060183 10 6 0 2.985817 12.095766 4.963109 11 6 0 1.043365 12.403344 4.290511 12 6 0 0.041206 10.303143 5.229382 13 6 0 0.060702 9.131444 4.219256 14 6 0 -1.251238 8.299382 4.378400 15 6 0 -1.236358 7.070972 3.468122 16 6 0 -1.416645 7.872525 5.805721 17 6 0 -2.172760 7.350937 8.051044 18 6 0 -0.872583 7.022501 7.785896 19 6 0 2.813044 4.542568 11.337328 20 6 0 0.073908 6.393686 8.712179 21 6 0 -0.174356 6.353323 10.086973 22 6 0 0.717543 5.746436 10.949451 23 6 0 1.888252 5.170109 10.448214 24 6 0 2.150195 5.213584 9.076944 25 6 0 1.249503 5.820102 8.221397 26 6 0 0.169080 9.642183 2.794992 27 6 0 1.207092 9.217001 1.972978 28 6 0 1.289285 9.684020 0.674065 29 6 0 0.369473 10.570374 0.144969 30 6 0 -0.666699 11.007043 0.957909 31 6 0 -0.744669 10.537902 2.253327 32 1 0 4.037234 12.242228 5.144339 33 1 0 0.133758 12.770100 3.844097 34 1 0 1.064424 7.914942 5.314797 35 1 0 -2.087818 8.945200 4.109632 36 1 0 -2.732571 7.191871 8.956074 37 1 0 -1.064053 6.817177 10.490092 38 1 0 0.522159 5.721147 12.011689 39 1 0 3.056749 4.769680 8.691767 40 1 0 1.444446 5.849694 7.159626 41 1 0 1.945717 8.532845 2.358649 42 1 0 0.472456 10.911536 -0.874153 43 1 0 -1.409212 11.707132 0.604461 44 1 0 -0.910996 10.826163 5.183063 45 1 0 0.174135 9.901052 6.231358 46 1 0 -0.369849 6.454992 3.699081 47 1 0 -2.138616 6.477993 3.608778 48 1 0 -1.178026 7.372876 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818789 0.000000 3 F 8.625009 5.410156 0.000000 4 O 4.664162 4.216764 4.771022 0.000000 5 N 5.382772 3.464626 5.612608 2.992487 0.000000 6 N 6.163549 4.751071 5.822034 3.125010 1.347904 7 N 7.502765 4.601710 5.714102 4.763683 2.185578 8 N 2.552343 5.219530 7.417943 2.824704 4.495695 9 N 9.330554 12.580878 13.296264 9.059899 10.401656 10 C 7.340814 5.230066 5.844594 4.213710 2.072644 11 C 6.332944 3.368433 5.543915 4.085478 1.346184 12 C 3.972964 2.918724 5.880381 2.416575 1.437975 13 C 3.996027 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793270 2.434532 3.826175 15 C 3.749586 3.990375 5.477049 2.893031 5.031988 16 C 1.734581 4.194289 7.112366 2.968580 4.290547 17 C 1.713660 6.218956 9.489606 5.021355 5.935217 18 C 2.539399 6.260219 8.788107 4.133275 5.437464 19 C 8.174918 11.467675 12.382369 8.029509 9.394246 20 C 3.976433 7.537357 9.529064 4.813581 6.204070 21 C 4.692614 8.592914 10.877550 6.129141 7.179258 22 C 6.063022 9.816729 11.701296 7.012788 8.119399 23 C 6.751545 10.110972 11.320309 6.818590 8.210003 24 C 6.280715 9.233298 10.030056 5.663242 7.369407 25 C 4.968436 7.923021 9.064582 4.532114 6.324448 26 C 5.196102 2.367273 3.612934 2.342014 2.887897 27 C 6.352436 3.616700 2.342121 2.627632 3.656515 28 C 7.498996 4.070732 1.339461 4.009260 4.610984 29 C 7.723528 3.611985 2.343712 4.918388 4.958585 30 C 6.809023 2.344340 3.599315 4.772159 4.416193 31 C 5.508455 1.358186 4.052408 3.662861 3.382545 32 H 8.245903 6.284480 6.279743 4.899078 3.110435 33 H 6.276684 2.707044 5.706322 4.608122 2.128162 34 H 4.198877 4.761284 5.713484 0.969119 3.361268 35 H 2.833447 2.346313 6.086069 3.345492 4.031553 36 H 2.447652 7.109444 10.562904 6.080036 6.840988 37 H 4.415205 8.577308 11.375603 6.623594 7.382744 38 H 6.760813 10.660603 12.741917 8.029911 8.952694 39 H 7.103610 9.694508 9.900818 5.846874 7.722055 40 H 4.904706 7.334319 8.065378 3.682716 5.836889 41 H 6.510430 4.498883 2.587479 2.230359 3.894633 42 H 8.747233 4.499481 2.580169 5.956853 5.918913 43 H 7.236541 2.554084 4.496844 5.736533 5.077274 44 H 3.719141 2.312930 6.376097 3.345705 2.054689 45 H 3.612790 3.890825 6.708404 2.588783 2.049053 46 H 4.228102 4.800596 5.422453 2.540388 5.189303 47 H 3.536872 4.578665 6.415351 3.889747 5.936378 48 H 4.640897 3.726997 4.690206 3.248672 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789163 6.651574 0.000000 9 N 9.721730 11.942479 7.610705 0.000000 10 C 1.318245 1.356455 6.091768 10.757588 0.000000 11 C 2.203851 1.314115 5.746164 11.695595 2.078488 12 C 2.430450 3.584108 3.283106 9.918477 3.457620 13 C 3.221845 4.405797 2.963318 9.986810 4.230463 14 C 4.648974 5.823607 2.467781 10.018829 5.719008 15 C 5.703294 6.883005 3.142083 10.299133 6.731293 16 C 4.935969 6.455211 1.300119 8.868125 6.158525 17 C 6.394560 8.085753 2.300854 7.743566 7.658959 18 C 5.661598 7.580920 1.375931 6.846025 6.970896 19 C 8.792103 11.025216 6.468955 1.158634 9.884904 20 C 6.125198 8.232584 2.455164 5.380106 7.419465 21 C 7.069020 9.143591 3.722330 4.820156 8.319635 22 C 7.816414 9.966060 4.862432 3.501060 9.016394 23 C 7.734717 9.966843 5.073005 2.586768 8.902569 24 C 6.876918 9.133832 4.233120 3.505125 8.061410 25 C 6.021290 8.234983 2.855526 4.824524 7.281152 26 C 3.702403 4.172081 4.422302 11.350025 4.319122 27 C 4.082570 4.502907 5.190488 11.583489 4.515754 28 C 5.068590 4.942453 6.532408 12.913182 5.204866 29 C 5.672078 5.102359 7.190798 13.960978 5.690918 30 C 5.400601 4.801297 6.662736 13.776254 5.528817 31 C 4.468190 4.327011 5.338327 12.531554 4.866866 32 H 2.092486 2.143154 6.809879 10.745518 1.076928 33 H 3.226184 2.143895 6.093660 12.474188 3.137062 34 H 3.386234 5.292490 2.029901 8.173758 4.614621 35 H 5.083476 5.901760 3.315726 10.920564 6.032932 36 H 7.280668 8.951942 3.338923 7.695925 8.525955 37 H 7.417261 9.360890 4.060846 5.622468 8.649421 38 H 8.652841 10.755619 5.819697 3.476950 9.817732 39 H 7.105131 9.360107 4.870885 3.484916 8.220673 40 H 5.547962 7.729019 2.501251 5.639043 6.798082 41 H 3.997216 4.827247 4.948763 10.816056 4.534250 42 H 6.587803 5.791749 8.259890 14.972131 6.464752 43 H 6.157801 5.301274 7.411719 14.657562 6.202026 44 H 3.273981 3.914145 3.771804 10.651481 4.104318 45 H 2.579390 4.189950 2.672810 8.938229 3.785601 46 H 5.611710 7.032359 2.938096 9.551405 6.684055 47 H 6.658600 7.847837 3.447483 10.482975 7.723561 48 H 5.917150 6.798898 4.142321 11.246164 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857274 3.896298 2.547963 1.528993 0.000000 16 C 5.373624 2.892300 2.506851 1.498936 2.477774 17 C 7.071908 4.645313 4.779242 3.903467 4.685980 18 C 6.696421 4.258331 4.247303 3.658529 4.333343 19 C 10.704261 8.841624 8.905061 8.891497 9.204070 20 C 7.523762 5.235914 5.261354 4.916231 5.447537 21 C 8.466674 6.264482 6.496407 6.126550 6.741815 22 C 9.421363 7.344399 7.562093 7.319313 7.844898 23 C 9.536814 7.549557 7.604737 7.516074 7.880238 24 C 8.707908 6.719760 6.581241 6.570252 6.810104 25 C 7.670296 5.523567 5.328730 5.212404 5.507977 26 C 3.259596 2.525762 1.516947 2.515472 3.006574 27 C 3.943419 3.625351 2.523350 3.559701 3.579294 28 C 4.531432 4.763605 3.792511 4.700381 4.584065 29 C 4.582514 5.102003 4.331937 5.070114 5.086045 30 C 3.997526 4.386580 3.831889 4.401463 4.703014 31 C 3.290450 3.087008 2.547867 3.127863 3.706358 32 H 3.117408 4.442469 5.132793 6.640831 7.573795 33 H 1.077581 2.830805 3.658675 4.710734 5.873554 34 H 4.603842 2.599572 1.920297 2.527236 3.068565 35 H 4.668596 2.762353 2.159362 1.090498 2.156212 36 H 7.948876 5.591250 5.831102 4.937208 5.689542 37 H 8.607048 6.406919 6.778221 6.291641 7.028668 38 H 10.224481 8.199128 8.518514 8.249808 8.826492 39 H 9.038673 7.190329 6.928538 7.044337 7.142352 40 H 7.165404 5.052537 4.618485 4.582892 4.722863 41 H 4.418947 3.873271 2.715412 3.788723 3.673364 42 H 5.406032 6.148924 5.411201 6.114229 6.043619 43 H 4.481831 5.046265 4.675635 5.087272 5.452010 44 H 2.665273 1.087374 2.178346 2.673550 4.141056 45 H 3.283887 1.087797 2.157248 2.833812 4.199324 46 H 6.142464 4.161617 2.760317 2.154088 1.087939 47 H 6.760145 4.691455 3.500069 2.167306 1.088796 48 H 5.807269 4.235993 2.801831 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687406 0.000000 20 C 3.585556 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835453 6.193553 5.732095 10.294082 6.750918 27 C 4.835445 7.200589 6.552168 10.588695 7.394055 28 C 6.077620 8.476370 7.895284 11.935726 8.770104 29 C 6.520178 8.906949 8.515508 12.945053 9.535679 30 C 5.821418 8.120831 7.908247 12.713394 9.053191 31 C 4.491691 6.768287 6.556198 11.450783 7.717602 32 H 7.019724 8.422451 7.637387 9.956733 7.914726 33 H 5.498905 7.237800 7.041690 11.446369 8.022497 34 H 2.529527 4.276038 3.264166 7.120496 3.851954 35 H 2.116087 4.252484 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814708 2.731865 2.718730 4.574225 2.152968 38 H 6.848462 5.060190 4.636395 2.663075 3.397058 39 H 6.161831 5.866957 4.619032 2.666451 3.396344 40 H 3.756427 4.016532 2.671387 4.586375 2.141196 41 H 4.860433 7.124754 6.299124 9.863633 6.960390 42 H 7.577929 9.966653 9.588023 13.970053 10.605074 43 H 6.461994 8.660891 8.591086 13.577661 9.806501 44 H 3.060614 4.679162 4.609128 9.551284 5.750787 45 H 2.612790 3.914366 3.434861 7.857998 4.297225 46 H 2.746473 4.795080 4.156546 8.492997 5.033074 47 H 2.700467 4.527353 4.398596 9.380580 5.563009 48 H 3.426835 5.714416 5.382091 10.168000 6.486017 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382415 0.000000 26 C 8.006718 9.053887 9.029219 7.937268 6.724692 27 C 8.714699 9.636470 9.416524 8.208723 7.112205 28 C 10.091513 11.018849 10.782770 9.556900 8.479013 29 C 10.813081 11.837583 11.731428 10.566284 9.411070 30 C 10.258622 11.376337 11.430811 10.364255 9.128770 31 C 8.899549 10.035876 10.144045 9.126355 7.864619 32 H 8.766204 9.322821 9.097477 8.272130 7.647446 33 H 8.957871 10.007933 10.220199 9.410082 8.289036 34 H 5.171740 6.047485 5.879181 4.757098 3.587608 35 H 6.790271 8.055140 8.380815 7.520632 6.149030 36 H 2.920027 4.238646 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142268 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114515 8.760842 7.496319 6.497346 42 H 11.888733 12.904881 12.773584 11.589038 10.452538 43 H 10.959296 12.127317 12.268064 11.252489 9.987172 44 H 6.678118 7.855380 8.218792 7.485602 6.241784 45 H 5.251057 6.310035 6.565203 5.828767 4.665922 46 H 6.391692 7.365620 7.231925 6.067383 4.845280 47 H 6.770588 7.910645 8.043886 7.063531 5.760940 48 H 7.795467 8.883876 8.868123 7.746121 6.474164 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219414 5.217206 5.837722 6.421936 6.417076 33 H 3.299353 4.156639 4.572552 4.310209 3.475511 34 H 3.183460 3.589355 4.971579 5.853324 5.616079 35 H 2.703266 3.936445 4.873787 4.939436 4.025436 36 H 7.237577 8.269566 9.538228 9.933405 9.099121 37 H 8.289501 9.135562 10.493396 11.097885 10.419951 38 H 10.022310 10.652036 12.034724 12.820194 12.310164 39 H 8.176300 8.266924 9.568606 10.673203 10.610435 40 H 5.921111 6.188410 7.535823 8.523251 8.337654 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373383 2.160342 1.079989 44 H 2.875979 4.168974 5.145560 5.204558 4.236074 45 H 3.446106 4.434944 5.672228 6.126196 5.453392 46 H 3.356487 3.618683 4.725470 5.487684 5.321965 47 H 3.999976 4.622961 5.535491 5.919128 5.450316 48 H 2.664985 3.048430 3.806703 4.220467 3.951936 31 32 33 34 35 31 C 0.000000 32 H 5.842027 0.000000 33 H 2.878348 4.148060 0.000000 34 H 4.418748 5.252815 5.157679 0.000000 35 H 2.790451 7.032587 4.431226 3.528524 0.000000 36 H 7.750774 9.266374 8.091031 5.310263 5.194023 37 H 9.043788 9.166863 9.002294 5.702559 6.803444 38 H 10.955895 10.101523 10.795748 7.067896 8.924630 39 H 9.443341 8.329741 9.800536 5.026526 8.055899 40 H 7.130448 7.186684 7.784770 2.795185 5.600135 41 H 3.357011 5.088618 4.841908 3.145997 4.416490 42 H 3.376704 7.120437 5.082407 6.901674 5.937979 43 H 2.127786 7.110597 3.742445 6.533517 4.513867 44 H 2.948578 5.147011 2.581324 3.520631 2.464789 45 H 4.132132 4.646100 3.732570 2.361638 3.245275 46 H 4.347511 7.416418 6.336816 2.607514 3.053049 47 H 4.501467 8.586354 6.694003 3.903176 2.518044 48 H 3.199108 7.636113 5.733037 3.698596 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700328 2.456137 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838699 10.154475 7.450114 5.522677 42 H 10.988242 12.176646 13.891996 11.657950 9.545084 43 H 9.585838 11.034332 13.026399 11.553250 9.242464 44 H 5.546334 6.652815 8.645534 8.045806 5.849799 45 H 4.817954 5.401871 7.141776 6.379190 4.346133 46 H 5.810458 6.836003 8.392477 6.285600 3.953913 47 H 5.427336 6.972963 8.846551 7.466386 5.083464 48 H 6.717028 8.086099 9.876450 7.999745 5.623558 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213783 4.689128 0.000000 45 H 4.473072 7.183200 6.118078 1.769820 0.000000 46 H 3.387636 6.440864 6.184005 4.647814 4.310879 47 H 4.739938 6.824272 6.074689 4.784559 4.893269 48 H 3.332800 5.111111 4.706340 4.428249 4.766197 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117035595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719009758 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000017 0.000003 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 -0.000001653 -0.000001681 2 9 0.000000052 -0.000000604 -0.000000688 3 9 0.000002533 0.000001661 0.000000999 4 8 0.000000749 0.000000580 0.000000357 5 7 -0.000001054 0.000000107 0.000000744 6 7 -0.000001284 0.000001042 0.000001309 7 7 -0.000001090 0.000001032 0.000001636 8 7 0.000000172 -0.000000691 -0.000000498 9 7 -0.000001127 0.000000434 0.000000887 10 6 -0.000001380 0.000001454 0.000001653 11 6 -0.000001121 0.000000557 0.000001141 12 6 -0.000000738 0.000000045 0.000000173 13 6 0.000000385 -0.000000006 0.000000045 14 6 0.000000496 -0.000000597 -0.000000802 15 6 0.000001568 -0.000000473 -0.000001014 16 6 -0.000000420 -0.000000675 -0.000001110 17 6 -0.000000815 -0.000001649 -0.000001435 18 6 -0.000000567 -0.000000764 -0.000000448 19 6 -0.000001122 0.000000264 0.000000783 20 6 -0.000000623 -0.000000715 -0.000000470 21 6 -0.000001384 -0.000000817 -0.000000634 22 6 -0.000001562 -0.000000618 -0.000000081 23 6 -0.000000942 -0.000000087 0.000000115 24 6 -0.000000285 0.000000327 0.000000155 25 6 -0.000000099 -0.000000035 0.000000142 26 6 0.000000669 0.000000543 -0.000000023 27 6 0.000001470 0.000000864 0.000000540 28 6 0.000001777 0.000001201 0.000000661 29 6 0.000001589 0.000000881 0.000000347 30 6 0.000001084 0.000000154 0.000000050 31 6 0.000000811 0.000000131 -0.000000442 32 1 -0.000001645 0.000001702 0.000002362 33 1 -0.000001131 0.000000075 0.000000493 34 1 0.000000249 0.000000423 0.000000231 35 1 0.000000591 -0.000000912 -0.000001103 36 1 -0.000000998 -0.000001926 -0.000001843 37 1 -0.000001638 -0.000001409 -0.000000987 38 1 -0.000001928 -0.000000915 -0.000000330 39 1 0.000000071 0.000000742 0.000000831 40 1 0.000000391 0.000000237 0.000000212 41 1 0.000001482 0.000001228 0.000000769 42 1 0.000002053 0.000000961 0.000000515 43 1 0.000001040 -0.000000156 -0.000000320 44 1 -0.000000821 -0.000000629 -0.000000295 45 1 -0.000001033 -0.000000220 0.000000144 46 1 0.000001740 -0.000000048 -0.000000734 47 1 0.000001973 -0.000000784 -0.000001523 48 1 0.000002019 -0.000000264 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002533 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000074 Search for a local minimum. Step number 112 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 DE= -3.59D-11 DEPred=-2.74D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00204 0.00301 0.00368 0.00563 0.00683 Eigenvalues --- 0.00757 0.00791 0.01065 0.01431 0.01516 Eigenvalues --- 0.01687 0.01797 0.01909 0.02003 0.02054 Eigenvalues --- 0.02126 0.02134 0.02143 0.02159 0.02172 Eigenvalues --- 0.02195 0.02228 0.02239 0.02267 0.02277 Eigenvalues --- 0.02306 0.02374 0.02445 0.02460 0.02569 Eigenvalues --- 0.02959 0.03756 0.03841 0.04413 0.04633 Eigenvalues --- 0.04791 0.04986 0.05191 0.05463 0.05582 Eigenvalues --- 0.05670 0.05750 0.05916 0.06567 0.06824 Eigenvalues --- 0.08033 0.08404 0.09229 0.09352 0.11540 Eigenvalues --- 0.13134 0.13296 0.14009 0.14244 0.14579 Eigenvalues --- 0.15206 0.15390 0.15735 0.15785 0.15840 Eigenvalues --- 0.15969 0.15999 0.16083 0.16558 0.16867 Eigenvalues --- 0.17434 0.18011 0.18935 0.20202 0.20858 Eigenvalues --- 0.21338 0.22045 0.22132 0.22472 0.22862 Eigenvalues --- 0.23035 0.23155 0.23466 0.24029 0.24829 Eigenvalues --- 0.25047 0.25356 0.26614 0.26721 0.27196 Eigenvalues --- 0.27825 0.28179 0.28398 0.30353 0.31948 Eigenvalues --- 0.32810 0.33608 0.34790 0.35628 0.36448 Eigenvalues --- 0.36729 0.37912 0.39068 0.39559 0.41469 Eigenvalues --- 0.42256 0.43721 0.44162 0.45269 0.45351 Eigenvalues --- 0.45707 0.46090 0.46389 0.47028 0.47496 Eigenvalues --- 0.48194 0.48462 0.49121 0.49474 0.49656 Eigenvalues --- 0.50019 0.50264 0.50941 0.52002 0.52133 Eigenvalues --- 0.52505 0.53774 0.54985 0.58016 0.59883 Eigenvalues --- 0.60726 0.61358 0.62358 0.63010 0.64235 Eigenvalues --- 0.64701 0.65572 0.66901 0.67883 0.69777 Eigenvalues --- 0.74161 0.77991 1.37598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.73754631D-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= 2.04357337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00000 -0.00000 3.14442 A85 3.14251 -0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13546 -0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 0.00000 0.00000 0.00000 0.00000 -3.10944 D5 1.14841 0.00000 0.00000 0.00000 0.00000 1.14841 D6 -0.95341 0.00000 0.00000 0.00000 0.00000 -0.95341 D7 -3.03070 -0.00000 0.00000 0.00000 0.00000 -3.03070 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D11 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D12 -3.07211 0.00000 0.00000 0.00000 0.00000 -3.07211 D13 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D14 -1.41113 -0.00000 0.00000 0.00000 0.00000 -1.41112 D15 2.73448 0.00000 0.00000 0.00001 0.00001 2.73448 D16 0.68389 -0.00000 0.00000 0.00000 0.00000 0.68390 D17 1.64417 -0.00000 0.00000 0.00000 0.00000 1.64417 D18 -0.49341 0.00000 0.00000 0.00001 0.00001 -0.49341 D19 -2.54400 -0.00000 0.00000 0.00000 0.00000 -2.54399 D20 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D21 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D26 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D27 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D28 0.01033 0.00000 0.00000 0.00000 0.00000 0.01033 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.20655 -0.00000 0.00000 0.00000 0.00000 1.20656 D31 -2.96044 0.00000 0.00000 0.00000 0.00000 -2.96044 D32 -0.85145 0.00000 0.00000 0.00000 0.00000 -0.85144 D33 -2.96093 -0.00000 0.00000 0.00000 0.00000 -2.96093 D34 -0.84474 -0.00000 0.00000 0.00000 0.00000 -0.84474 D35 1.26426 0.00000 0.00000 0.00000 0.00000 1.26426 D36 -0.87819 -0.00000 0.00000 0.00000 0.00000 -0.87818 D37 1.23800 0.00000 0.00000 0.00000 0.00000 1.23801 D38 -2.93618 0.00000 0.00000 0.00000 0.00000 -2.93618 D39 -0.96035 -0.00000 0.00000 -0.00000 -0.00000 -0.96035 D40 1.16495 -0.00000 0.00000 -0.00000 -0.00000 1.16495 D41 -3.05617 -0.00000 0.00000 -0.00000 -0.00000 -3.05618 D42 -3.07239 -0.00000 0.00000 -0.00000 -0.00000 -3.07239 D43 -0.94709 -0.00000 0.00000 -0.00000 -0.00000 -0.94709 D44 1.11497 -0.00000 0.00000 -0.00000 -0.00000 1.11497 D45 1.08632 0.00000 0.00000 -0.00000 -0.00000 1.08631 D46 -3.07157 0.00000 0.00000 -0.00000 -0.00000 -3.07157 D47 -1.00951 0.00000 0.00000 -0.00000 -0.00000 -1.00951 D48 0.06410 0.00000 0.00000 -0.00000 -0.00000 0.06410 D49 -3.07967 0.00000 0.00000 -0.00000 -0.00000 -3.07967 D50 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 D51 -0.98686 -0.00000 0.00000 -0.00000 -0.00000 -0.98686 D52 -2.02272 0.00000 0.00000 -0.00000 -0.00000 -2.02273 D53 1.11669 0.00000 0.00000 -0.00000 -0.00000 1.11669 D54 1.01118 0.00000 0.00000 -0.00000 -0.00000 1.01117 D55 3.10837 0.00000 0.00000 -0.00000 -0.00000 3.10837 D56 -1.07534 0.00000 0.00000 -0.00000 -0.00000 -1.07534 D57 -1.11554 -0.00000 0.00000 -0.00000 -0.00000 -1.11554 D58 0.98166 -0.00000 0.00000 -0.00000 -0.00000 0.98165 D59 3.08113 -0.00000 0.00000 -0.00000 -0.00000 3.08113 D60 3.08636 -0.00000 0.00000 -0.00000 -0.00000 3.08635 D61 -1.09963 -0.00000 0.00000 -0.00000 -0.00000 -1.09963 D62 0.99984 -0.00000 0.00000 -0.00000 -0.00000 0.99984 D63 2.30276 0.00000 0.00000 0.00000 0.00000 2.30276 D64 -0.84486 -0.00000 0.00000 0.00000 0.00000 -0.84486 D65 -1.84244 0.00000 0.00000 0.00000 0.00000 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-3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D87 -3.11500 0.00000 0.00000 0.00000 0.00000 -3.11500 D88 0.01678 0.00000 0.00000 0.00000 0.00000 0.01678 D89 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D90 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D91 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D92 -3.12998 0.00000 0.00000 0.00000 0.00000 -3.12998 D93 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D94 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D95 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D96 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D97 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D100 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13456 0.00000 0.00000 0.00000 0.00000 3.13457 D102 -0.01706 0.00000 0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03259 -0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.234241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904996 8.064260 6.675679 2 9 0 -1.752087 11.004197 3.035852 3 9 0 2.296319 9.258794 -0.100030 4 8 0 1.182300 8.323107 4.443768 5 7 0 1.088869 11.261552 5.002157 6 7 0 2.345381 11.047032 5.440339 7 7 0 2.230170 12.965977 4.247757 8 7 0 -0.469175 7.321268 6.504811 9 7 0 3.560768 4.031855 12.060181 10 6 0 2.985816 12.095769 4.963094 11 6 0 1.043360 12.403347 4.290508 12 6 0 0.041207 10.303145 5.229383 13 6 0 0.060703 9.131444 4.219258 14 6 0 -1.251239 8.299383 4.378403 15 6 0 -1.236361 7.070974 3.468123 16 6 0 -1.416647 7.872526 5.805723 17 6 0 -2.172763 7.350931 8.051044 18 6 0 -0.872585 7.022499 7.785898 19 6 0 2.813045 4.542567 11.337328 20 6 0 0.073906 6.393683 8.712181 21 6 0 -0.174357 6.353322 10.086975 22 6 0 0.717543 5.746435 10.949453 23 6 0 1.888251 5.170107 10.448214 24 6 0 2.150193 5.213581 9.076944 25 6 0 1.249501 5.820098 8.221398 26 6 0 0.169081 9.642183 2.794994 27 6 0 1.207095 9.217002 1.972981 28 6 0 1.289291 9.684022 0.674069 29 6 0 0.369479 10.570375 0.144972 30 6 0 -0.666695 11.007043 0.957910 31 6 0 -0.744667 10.537903 2.253328 32 1 0 4.037234 12.242232 5.144318 33 1 0 0.133751 12.770101 3.844098 34 1 0 1.064421 7.914942 5.314800 35 1 0 -2.087818 8.945203 4.109635 36 1 0 -2.732574 7.191861 8.956073 37 1 0 -1.064052 6.817178 10.490093 38 1 0 0.522161 5.721147 12.011691 39 1 0 3.056746 4.769675 8.691767 40 1 0 1.444443 5.849690 7.159627 41 1 0 1.945719 8.532847 2.358653 42 1 0 0.472463 10.911537 -0.874150 43 1 0 -1.409208 11.707132 0.604461 44 1 0 -0.910995 10.826163 5.183064 45 1 0 0.174138 9.901056 6.231359 46 1 0 -0.369850 6.454995 3.699078 47 1 0 -2.138617 6.477994 3.608782 48 1 0 -1.178032 7.372880 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818794 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664163 4.216764 4.771022 0.000000 5 N 5.382779 3.464623 5.612601 2.992488 0.000000 6 N 6.163558 4.751067 5.822019 3.125009 1.347904 7 N 7.502771 4.601703 5.714092 4.763686 2.185579 8 N 2.552343 5.219531 7.417944 2.824704 4.495699 9 N 9.330554 12.580878 13.296257 9.059895 10.401659 10 C 7.340823 5.230059 5.844576 4.213710 2.072644 11 C 6.332948 3.368429 5.543911 4.085481 1.346184 12 C 3.972969 2.918725 5.880379 2.416575 1.437975 13 C 3.996030 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749584 3.990372 5.477052 2.893033 5.031987 16 C 1.734580 4.194290 7.112368 2.968581 4.290550 17 C 1.713660 6.218960 9.489607 5.021356 5.935226 18 C 2.539399 6.260222 8.788108 4.133276 5.437471 19 C 8.174918 11.467676 12.382365 8.029507 9.394250 20 C 3.976433 7.537360 9.529063 4.813581 6.204077 21 C 4.692615 8.592916 10.877549 6.129140 7.179264 22 C 6.063023 9.816731 11.701294 7.012787 8.119405 23 C 6.751544 10.110973 11.320306 6.818589 8.210009 24 C 6.280715 9.233300 10.030053 5.663241 7.369414 25 C 4.968435 7.923023 9.064581 4.532114 6.324455 26 C 5.196105 2.367273 3.612935 2.342014 2.887894 27 C 6.352438 3.616700 2.342122 2.627631 3.656510 28 C 7.498999 4.070732 1.339461 4.009260 4.610977 29 C 7.723532 3.611985 2.343712 4.918388 4.958578 30 C 6.809027 2.344339 3.599315 4.772159 4.416187 31 C 5.508459 1.358186 4.052408 3.662861 3.382541 32 H 8.245912 6.284473 6.279719 4.899077 3.110434 33 H 6.276685 2.707040 5.706324 4.608125 2.128161 34 H 4.198876 4.761283 5.713484 0.969119 3.361271 35 H 2.833448 2.346311 6.086072 3.345492 4.031551 36 H 2.447653 7.109449 10.562906 6.080037 6.840998 37 H 4.415206 8.577309 11.375601 6.623592 7.382749 38 H 6.760814 10.660606 12.741914 8.029910 8.952699 39 H 7.103610 9.694510 9.900815 5.846873 7.722062 40 H 4.904706 7.334321 8.065377 3.682717 5.836897 41 H 6.510432 4.498882 2.587479 2.230359 3.894629 42 H 8.747237 4.499481 2.580169 5.956852 5.918906 43 H 7.236545 2.554084 4.496844 5.736533 5.077268 44 H 3.719146 2.312931 6.376096 3.345704 2.054689 45 H 3.612797 3.890827 6.708402 2.588783 2.049054 46 H 4.228103 4.800592 5.422451 2.540389 5.189303 47 H 3.536868 4.578664 6.415356 3.889747 5.936378 48 H 4.640894 3.726992 4.690213 3.248676 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789170 6.651579 0.000000 9 N 9.721738 11.942487 7.610704 0.000000 10 C 1.318245 1.356455 6.091775 10.757599 0.000000 11 C 2.203850 1.314115 5.746167 11.695599 2.078487 12 C 2.430450 3.584108 3.283107 9.918477 3.457620 13 C 3.221843 4.405797 2.963319 9.986808 4.230462 14 C 4.648974 5.823605 2.467781 10.018828 5.719007 15 C 5.703293 6.883003 3.142084 10.299134 6.731291 16 C 4.935975 6.455214 1.300119 8.868126 6.158530 17 C 6.394573 8.085763 2.300854 7.743567 7.658973 18 C 5.661609 7.580928 1.375931 6.846025 6.970908 19 C 8.792113 11.025226 6.468955 1.158634 9.884916 20 C 6.125210 8.232594 2.455165 5.380106 7.419478 21 C 7.069032 9.143600 3.722329 4.820157 8.319648 22 C 7.816426 9.966070 4.862432 3.501061 9.016407 23 C 7.734729 9.966854 5.073005 2.586768 8.902583 24 C 6.876929 9.133844 4.233120 3.505124 8.061424 25 C 6.021302 8.234994 2.855526 4.824523 7.281166 26 C 3.702395 4.172076 4.422302 11.350022 4.319113 27 C 4.082558 4.502900 5.190488 11.583485 4.515742 28 C 5.068575 4.942442 6.532408 12.913177 5.204850 29 C 5.672064 5.102346 7.190799 13.960973 5.690901 30 C 5.400589 4.801285 6.662737 13.776251 5.528802 31 C 4.468182 4.327003 5.338328 12.531552 4.866856 32 H 2.092486 2.143154 6.809886 10.745533 1.076927 33 H 3.226183 2.143895 6.093660 12.474190 3.137061 34 H 3.386238 5.292496 2.029900 8.173755 4.614626 35 H 5.083474 5.901756 3.315726 10.920563 6.032928 36 H 7.280683 8.951954 3.338923 7.695926 8.525971 37 H 7.417272 9.360897 4.060845 5.622469 8.649432 38 H 8.652852 10.755628 5.819697 3.476952 9.817746 39 H 7.105142 9.360119 4.870886 3.484914 8.220687 40 H 5.547974 7.729030 2.501252 5.639041 6.798095 41 H 3.997205 4.827243 4.948763 10.816050 4.534240 42 H 6.587788 5.791735 8.259890 14.972127 6.464733 43 H 6.157790 5.301261 7.411720 14.657559 6.202012 44 H 3.273982 3.914145 3.771804 10.651480 4.104318 45 H 2.579393 4.189951 2.672814 8.938229 3.785604 46 H 5.611709 7.032357 2.938100 9.551409 6.684053 47 H 6.658600 7.847835 3.447482 10.482974 7.723560 48 H 5.917148 6.798895 4.142323 11.246166 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498936 2.477774 17 C 7.071915 4.645320 4.779244 3.903468 4.685978 18 C 6.696426 4.258335 4.247304 3.658529 4.333344 19 C 10.704266 8.841625 8.905060 8.891497 9.204071 20 C 7.523768 5.235918 5.261355 4.916232 5.447538 21 C 8.466679 6.264484 6.496407 6.126550 6.741816 22 C 9.421368 7.344401 7.562093 7.319313 7.844899 23 C 9.536820 7.549559 7.604736 7.516074 7.880239 24 C 8.707916 6.719763 6.581241 6.570252 6.810106 25 C 7.670303 5.523570 5.328731 5.212405 5.507978 26 C 3.259594 2.525762 1.516947 2.515473 3.006574 27 C 3.943417 3.625349 2.523350 3.559702 3.579296 28 C 4.531429 4.763603 3.792511 4.700383 4.584067 29 C 4.582508 5.102001 4.331937 5.070115 5.086046 30 C 3.997520 4.386579 3.831889 4.401464 4.703012 31 C 3.290445 3.087008 2.547868 3.127863 3.706357 32 H 3.117407 4.442469 5.132790 6.640830 7.573793 33 H 1.077581 2.830804 3.658675 4.710732 5.873552 34 H 4.603846 2.599572 1.920297 2.527235 3.068566 35 H 4.668592 2.762352 2.159361 1.090497 2.156212 36 H 7.948884 5.591257 5.831105 4.937208 5.689540 37 H 8.607051 6.406921 6.778221 6.291640 7.028668 38 H 10.224486 8.199129 8.518514 8.249809 8.826494 39 H 9.038681 7.190332 6.928538 7.044337 7.142353 40 H 7.165412 5.052541 4.618486 4.582893 4.722864 41 H 4.418947 3.873269 2.715411 3.788725 3.673367 42 H 5.406026 6.148922 5.411200 6.114230 6.043620 43 H 4.481824 5.046264 4.675635 5.087272 5.452008 44 H 2.665272 1.087374 2.178346 2.673548 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142463 4.161617 2.760316 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235993 2.801832 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193556 5.732097 10.294081 6.750919 27 C 4.835447 7.200591 6.552169 10.588692 7.394055 28 C 6.077622 8.476372 7.895285 11.935723 8.770104 29 C 6.520180 8.906952 8.515510 12.945050 9.535680 30 C 5.821419 8.120834 7.908249 12.713393 9.053192 31 C 4.491693 6.768291 6.556200 11.450783 7.717603 32 H 7.019729 8.422466 7.637400 9.956749 7.914741 33 H 5.498904 7.237804 7.041692 11.446372 8.022500 34 H 2.529526 4.276038 3.264165 7.120495 3.851953 35 H 2.116087 4.252485 4.323020 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814707 2.731867 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866956 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586374 2.141196 41 H 4.860434 7.124755 6.299125 9.863629 6.960389 42 H 7.577931 9.966656 9.588024 13.970050 10.605074 43 H 6.461995 8.660895 8.591088 13.577659 9.806502 44 H 3.060614 4.679167 4.609130 9.551284 5.750789 45 H 2.612795 3.914375 3.434867 7.857999 4.297230 46 H 2.746476 4.795081 4.156549 8.493001 5.033078 47 H 2.700465 4.527348 4.398594 9.380579 5.563007 48 H 3.426835 5.714415 5.382092 10.168002 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006718 9.053887 9.029218 7.937268 6.724693 27 C 8.714698 9.636469 9.416523 8.208721 7.112205 28 C 10.091512 11.018847 10.782768 9.556899 8.479013 29 C 10.813081 11.837583 11.731426 10.566282 9.411069 30 C 10.258622 11.376337 11.430811 10.364255 9.128771 31 C 8.899550 10.035876 10.144045 9.126355 7.864620 32 H 8.766220 9.322838 9.097494 8.272147 7.647462 33 H 8.957873 10.007935 10.220202 9.410086 8.289040 34 H 5.171739 6.047484 5.879180 4.757098 3.587609 35 H 6.790271 8.055140 8.380815 7.520632 6.149030 36 H 2.920028 4.238647 5.259848 5.269688 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304938 9.114513 8.760840 7.496317 6.497345 42 H 11.888732 12.904880 12.773583 11.589037 10.452537 43 H 10.959297 12.127317 12.268064 11.252489 9.987173 44 H 6.678120 7.855382 8.218793 7.485604 6.241787 45 H 5.251060 6.310037 6.565205 5.828771 4.665927 46 H 6.391696 7.365624 7.231929 6.067386 4.845283 47 H 6.770587 7.910644 8.043884 7.063529 5.760937 48 H 7.795468 8.883879 8.868125 7.746124 6.474167 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219404 5.217191 5.837701 6.421915 6.417059 33 H 3.299354 4.156641 4.572553 4.310209 3.475509 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237581 8.269568 9.538231 9.933408 9.099125 37 H 8.289501 9.135560 10.493395 11.097885 10.419951 38 H 10.022310 10.652034 12.034722 12.820193 12.310165 39 H 8.176300 8.266923 9.568604 10.673202 10.610435 40 H 5.921113 6.188410 7.535823 8.523251 8.337655 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236074 45 H 3.446106 4.434942 5.672226 6.126195 5.453391 46 H 3.356484 3.618680 4.725467 5.487680 5.321960 47 H 3.999977 4.622964 5.535495 5.919130 5.450317 48 H 2.664986 3.048435 3.806707 4.220468 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842015 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252820 5.157682 0.000000 35 H 2.790452 7.032583 4.431221 3.528522 0.000000 36 H 7.750778 9.266392 8.091036 5.310263 5.194024 37 H 9.043789 9.166878 9.002293 5.702556 6.803444 38 H 10.955896 10.101540 10.795749 7.067895 8.924630 39 H 9.443342 8.329757 9.800542 5.026527 8.055900 40 H 7.130450 7.186698 7.784776 2.795187 5.600136 41 H 3.357011 5.088605 4.841911 3.145996 4.416491 42 H 3.376704 7.120414 5.082406 6.901674 5.937981 43 H 2.127786 7.110581 3.742442 6.533516 4.513867 44 H 2.948578 5.147012 2.581321 3.520629 2.464786 45 H 4.132132 4.646103 3.732569 2.361638 3.245275 46 H 4.347507 7.416415 6.336814 2.607515 3.053049 47 H 4.501467 8.586352 6.694000 3.903175 2.518046 48 H 3.199105 7.636110 5.733035 3.698599 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838697 10.154473 7.450112 5.522676 42 H 10.988246 12.176645 13.891995 11.657949 9.545084 43 H 9.585843 11.034333 13.026400 11.553250 9.242464 44 H 5.546341 6.652815 8.645535 8.045808 5.849801 45 H 4.817963 5.401873 7.141778 6.379193 4.346139 46 H 5.810459 6.836006 8.392482 6.285604 3.953916 47 H 5.427330 6.972961 8.846550 7.466385 5.083462 48 H 6.717026 8.086100 9.876452 7.999748 5.623561 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689128 0.000000 45 H 4.473069 7.183198 6.118078 1.769820 0.000000 46 H 3.387634 6.440860 6.184000 4.647812 4.310882 47 H 4.739941 6.824275 6.074690 4.784557 4.893271 48 H 3.332807 5.111113 4.706336 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116572422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718546548 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000007 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000331 -0.000001679 -0.000001623 2 9 0.000000034 -0.000000589 -0.000000622 3 9 0.000002426 0.000001692 0.000001070 4 8 0.000000681 0.000000554 0.000000302 5 7 -0.000001299 0.000000520 0.000000680 6 7 -0.000000970 0.000000835 0.000001478 7 7 -0.000001473 0.000000818 0.000001716 8 7 0.000000114 -0.000000555 -0.000000617 9 7 -0.000001177 0.000000424 0.000000989 10 6 -0.000001279 0.000001532 0.000001783 11 6 -0.000001063 0.000000571 0.000000823 12 6 -0.000000696 -0.000000182 0.000000049 13 6 0.000000268 0.000000071 0.000000045 14 6 0.000000652 -0.000000592 -0.000000820 15 6 0.000001594 -0.000000372 -0.000000956 16 6 0.000000067 -0.000000824 -0.000000995 17 6 -0.000000732 -0.000001495 -0.000001411 18 6 -0.000000620 -0.000000878 -0.000000804 19 6 -0.000001112 0.000000256 0.000000581 20 6 -0.000000601 -0.000000600 -0.000000495 21 6 -0.000001288 -0.000000958 -0.000000509 22 6 -0.000001445 -0.000000657 -0.000000217 23 6 -0.000000994 -0.000000007 0.000000291 24 6 -0.000000284 0.000000292 0.000000378 25 6 -0.000000120 -0.000000004 0.000000046 26 6 0.000000605 0.000000386 0.000000255 27 6 0.000001545 0.000000845 0.000000453 28 6 0.000001730 0.000001337 0.000000436 29 6 0.000001588 0.000000832 0.000000427 30 6 0.000001222 0.000000157 -0.000000172 31 6 0.000000673 0.000000142 -0.000000461 32 1 -0.000001566 0.000001681 0.000002390 33 1 -0.000001093 0.000000137 0.000000576 34 1 0.000000343 0.000000292 0.000000363 35 1 0.000000454 -0.000000879 -0.000001126 36 1 -0.000001111 -0.000001899 -0.000001729 37 1 -0.000001735 -0.000001382 -0.000000946 38 1 -0.000001971 -0.000000890 -0.000000362 39 1 0.000000104 0.000000748 0.000000771 40 1 0.000000366 0.000000249 0.000000106 41 1 0.000001617 0.000001100 0.000000865 42 1 0.000002046 0.000000964 0.000000518 43 1 0.000001024 -0.000000124 -0.000000338 44 1 -0.000000910 -0.000000481 -0.000000254 45 1 -0.000000984 -0.000000226 0.000000174 46 1 0.000001854 -0.000000095 -0.000000652 47 1 0.000001827 -0.000000847 -0.000001519 48 1 0.000002021 -0.000000220 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000046 Search for a local minimum. Step number 113 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 54 55 56 57 58 59 60 61 62 64 65 67 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 91 92 93 94 95 96 99 100 101 102 103 104 105 107 108 109 110 111 112 113 DE= -2.41D-11 DEPred=-4.23D-12 R= 5.69D+00 Trust test= 5.69D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00000 0.00063 0.00282 0.00355 0.00406 Eigenvalues --- 0.00451 0.00672 0.00694 0.00978 0.01142 Eigenvalues --- 0.01327 0.01517 0.01670 0.01827 0.02011 Eigenvalues --- 0.02028 0.02073 0.02101 0.02127 0.02139 Eigenvalues --- 0.02163 0.02189 0.02208 0.02243 0.02248 Eigenvalues --- 0.02281 0.02322 0.02382 0.02399 0.02484 Eigenvalues --- 0.02581 0.02868 0.03218 0.03459 0.03736 Eigenvalues --- 0.04085 0.04262 0.04936 0.05152 0.05314 Eigenvalues --- 0.05453 0.05584 0.05650 0.06016 0.06356 Eigenvalues --- 0.07158 0.07799 0.08755 0.09250 0.10243 Eigenvalues --- 0.11024 0.11547 0.13459 0.14212 0.14403 Eigenvalues --- 0.14808 0.14931 0.15152 0.15668 0.15800 Eigenvalues --- 0.15865 0.15984 0.16001 0.16117 0.16190 Eigenvalues --- 0.16505 0.17276 0.18662 0.19102 0.20279 Eigenvalues --- 0.21054 0.21704 0.22117 0.22291 0.22446 Eigenvalues --- 0.23044 0.23113 0.23247 0.23825 0.24558 Eigenvalues --- 0.24918 0.25140 0.25294 0.26439 0.26767 Eigenvalues --- 0.27658 0.27951 0.28068 0.28915 0.30456 Eigenvalues --- 0.30927 0.31445 0.32495 0.34512 0.35407 Eigenvalues --- 0.36478 0.37005 0.38296 0.39533 0.41221 Eigenvalues --- 0.41608 0.43175 0.44106 0.44689 0.45064 Eigenvalues --- 0.45804 0.46166 0.46372 0.47032 0.47488 Eigenvalues --- 0.47703 0.48078 0.48919 0.49337 0.49479 Eigenvalues --- 0.49779 0.50647 0.51294 0.52376 0.52852 Eigenvalues --- 0.53540 0.54314 0.57121 0.58245 0.60178 Eigenvalues --- 0.60698 0.61712 0.62274 0.62759 0.63530 Eigenvalues --- 0.64651 0.65667 0.67132 0.69151 0.71201 Eigenvalues --- 0.76264 0.78503 1.36090 Eigenvalue 1 is 1.09D-07 Eigenvector: D56 D55 D54 D59 D58 1 0.28716 0.28377 0.28369 0.27448 0.27110 D57 D62 D61 D60 D74 1 0.27101 0.25782 0.25444 0.25435 0.14494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.49590369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90327 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91684 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14217 A41 2.15597 -0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24269 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A74 2.13702 -0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 0.00000 0.00000 -0.00001 -0.00001 3.14441 A85 3.14250 0.00000 0.00000 0.00000 0.00000 3.14251 D1 -0.00065 0.00000 0.00000 0.00001 0.00001 -0.00064 D2 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D3 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 -0.00000 0.00000 -0.00001 -0.00001 1.14841 D6 -0.95341 0.00000 0.00000 -0.00001 -0.00001 -0.95341 D7 -3.03070 0.00000 0.00000 -0.00000 -0.00000 -3.03071 D8 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07642 0.00000 0.00000 -0.00001 -0.00001 3.07641 D10 -0.00874 -0.00000 0.00000 -0.00000 -0.00000 -0.00874 D11 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0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.136069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905011 8.064232 6.675671 2 9 0 -1.752090 11.004199 3.035851 3 9 0 2.296310 9.258789 -0.100035 4 8 0 1.182296 8.323106 4.443767 5 7 0 1.088878 11.261544 5.002167 6 7 0 2.345385 11.047019 5.440364 7 7 0 2.230203 12.965951 4.247759 8 7 0 -0.469182 7.321271 6.504809 9 7 0 3.560794 4.031896 12.060180 10 6 0 2.985835 12.095744 4.963112 11 6 0 1.043388 12.403332 4.290506 12 6 0 0.041209 10.303145 5.229388 13 6 0 0.060700 9.131447 4.219260 14 6 0 -1.251245 8.299391 4.378404 15 6 0 -1.236375 7.070987 3.468119 16 6 0 -1.416656 7.872525 5.805722 17 6 0 -2.172777 7.350908 8.051037 18 6 0 -0.872593 7.022493 7.785895 19 6 0 2.813061 4.542594 11.337328 20 6 0 0.073903 6.393684 8.712179 21 6 0 -0.174370 6.353304 10.086971 22 6 0 0.717536 5.746424 10.949449 23 6 0 1.888259 5.170124 10.448213 24 6 0 2.150210 5.213617 9.076945 25 6 0 1.249513 5.820126 8.221398 26 6 0 0.169079 9.642187 2.794995 27 6 0 1.207090 9.217001 1.972980 28 6 0 1.289283 9.684019 0.674066 29 6 0 0.369471 10.570371 0.144969 30 6 0 -0.666700 11.007042 0.957910 31 6 0 -0.744669 10.537906 2.253328 32 1 0 4.037253 12.242198 5.144344 33 1 0 0.133785 12.770089 3.844084 34 1 0 1.064418 7.914945 5.314801 35 1 0 -2.087821 8.945216 4.109639 36 1 0 -2.732588 7.191829 8.956064 37 1 0 -1.064078 6.817137 10.490087 38 1 0 0.522146 5.721120 12.011686 39 1 0 3.056776 4.769732 8.691771 40 1 0 1.444462 5.849732 7.159628 41 1 0 1.945713 8.532844 2.358651 42 1 0 0.472453 10.911530 -0.874154 43 1 0 -1.409214 11.707130 0.604461 44 1 0 -0.910990 10.826169 5.183068 45 1 0 0.174137 9.901053 6.231364 46 1 0 -0.369878 6.454991 3.699083 47 1 0 -2.138643 6.478021 3.608762 48 1 0 -1.178025 7.372895 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818809 0.000000 3 F 8.625016 5.410155 0.000000 4 O 4.664170 4.216765 4.771024 0.000000 5 N 5.382803 3.464639 5.612609 2.992483 0.000000 6 N 6.163574 4.751085 5.822044 3.125009 1.347904 7 N 7.502801 4.601722 5.714082 4.763668 2.185579 8 N 2.552342 5.219529 7.417944 2.824703 4.495691 9 N 9.330557 12.580869 13.296245 9.059883 10.401621 10 C 7.340845 5.230080 5.844589 4.213700 2.072645 11 C 6.332981 3.368446 5.543899 4.085465 1.346183 12 C 3.972993 2.918733 5.880383 2.416574 1.437974 13 C 3.996041 2.862493 4.865231 1.400641 2.491466 14 C 2.840365 3.060928 5.793273 2.434534 3.826174 15 C 3.749570 3.990361 5.477049 2.893037 5.031986 16 C 1.734578 4.194292 7.112370 2.968585 4.290555 17 C 1.713660 6.218971 9.489611 5.021362 5.935241 18 C 2.539398 6.260225 8.788109 4.133277 5.437469 19 C 8.174920 11.467670 12.382358 8.029498 9.394220 20 C 3.976434 7.537360 9.529062 4.813578 6.204065 21 C 4.692616 8.592922 10.877554 6.129144 7.179265 22 C 6.063024 9.816735 11.701296 7.012787 8.119397 23 C 6.751545 10.110968 11.320301 6.818581 8.209983 24 C 6.280715 9.233288 10.030041 5.663225 7.369374 25 C 4.968436 7.923013 9.064570 4.532099 6.324420 26 C 5.196115 2.367272 3.612936 2.342015 2.887898 27 C 6.352444 3.616699 2.342123 2.627633 3.656515 28 C 7.499004 4.070731 1.339462 4.009261 4.610987 29 C 7.723537 3.611983 2.343712 4.918389 4.958592 30 C 6.809035 2.344338 3.599315 4.772159 4.416202 31 C 5.508471 1.358186 4.052408 3.662861 3.382553 32 H 8.245931 6.284494 6.279739 4.899068 3.110435 33 H 6.276723 2.707052 5.706297 4.608107 2.128160 34 H 4.198883 4.761284 5.713486 0.969119 3.361260 35 H 2.833452 2.346305 6.086074 3.345494 4.031551 36 H 2.447654 7.109463 10.562910 6.080043 6.841016 37 H 4.415206 8.577323 11.375612 6.623603 7.382766 38 H 6.760816 10.660614 12.741921 8.029914 8.952700 39 H 7.103611 9.694493 9.900797 5.846852 7.722009 40 H 4.904705 7.334303 8.065359 3.682690 5.836847 41 H 6.510437 4.498883 2.587479 2.230360 3.894630 42 H 8.747241 4.499480 2.580169 5.956854 5.918922 43 H 7.236553 2.554081 4.496844 5.736533 5.077285 44 H 3.719177 2.312938 6.376098 3.345703 2.054689 45 H 3.612820 3.890833 6.708407 2.588783 2.049052 46 H 4.228077 4.800592 5.422466 2.540404 5.189311 47 H 3.536852 4.578640 6.415345 3.889757 5.936377 48 H 4.640890 3.726981 4.690194 3.248664 5.187275 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789157 6.651569 0.000000 9 N 9.721684 11.942434 7.610705 0.000000 10 C 1.318246 1.356454 6.091762 10.757537 0.000000 11 C 2.203850 1.314115 5.746160 11.695559 2.078487 12 C 2.430449 3.584107 3.283104 9.918455 3.457620 13 C 3.221845 4.405788 2.963317 9.986796 4.230459 14 C 4.648974 5.823601 2.467780 10.018828 5.719006 15 C 5.703296 6.882994 3.142088 10.299146 6.731289 16 C 4.935975 6.455217 1.300120 8.868128 6.158531 17 C 6.394578 8.085781 2.300855 7.743571 7.658983 18 C 5.661599 7.580926 1.375932 6.846028 6.970900 19 C 8.792067 11.025182 6.468957 1.158634 9.884865 20 C 6.125187 8.232579 2.455166 5.380108 7.419457 21 C 7.069022 9.143602 3.722332 4.820159 8.319642 22 C 7.816407 9.966061 4.862434 3.501064 9.016389 23 C 7.734688 9.966818 5.073006 2.586769 8.902540 24 C 6.876874 9.133790 4.233120 3.505125 8.061363 25 C 6.021254 8.234949 2.855525 4.824524 7.281115 26 C 3.702409 4.172069 4.422301 11.350011 4.319119 27 C 4.082576 4.502889 5.190487 11.583473 4.515749 28 C 5.068601 4.942438 6.532407 12.913165 5.204865 29 C 5.672092 5.102354 7.190797 13.960962 5.690925 30 C 5.400615 4.801300 6.662733 13.776239 5.528827 31 C 4.468201 4.327011 5.338326 12.531541 4.866873 32 H 2.092487 2.143154 6.809871 10.745458 1.076928 33 H 3.226182 2.143895 6.093656 12.474159 3.137061 34 H 3.386226 5.292475 2.029901 8.173744 4.614608 35 H 5.083475 5.901756 3.315725 10.920562 6.032929 36 H 7.280690 8.951978 3.338924 7.695932 8.525985 37 H 7.417279 9.360921 4.060848 5.622473 8.649447 38 H 8.652842 10.755631 5.819700 3.476955 9.817739 39 H 7.105072 9.360046 4.870886 3.484913 8.220607 40 H 5.547911 7.728967 2.501249 5.639043 6.798028 41 H 3.997220 4.827225 4.948763 10.816038 4.534239 42 H 6.587819 5.791747 8.259887 14.972114 6.464760 43 H 6.157817 5.301284 7.411715 14.657547 6.202041 44 H 3.273980 3.914149 3.771803 10.651463 4.104320 45 H 2.579386 4.189952 2.672808 8.938207 3.785601 46 H 5.611722 7.032359 2.938095 9.551414 6.684062 47 H 6.658605 7.847826 3.447501 10.483014 7.723559 48 H 5.917142 6.798875 4.142322 11.246168 6.789003 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417013 1.547131 0.000000 14 C 4.702701 2.531727 1.561680 0.000000 15 C 5.857264 3.896298 2.547963 1.528993 0.000000 16 C 5.373631 2.892308 2.506857 1.498937 2.477772 17 C 7.071937 4.645335 4.779252 3.903469 4.685973 18 C 6.696429 4.258338 4.247306 3.658530 4.333345 19 C 10.704235 8.841608 8.905052 8.891497 9.204084 20 C 7.523760 5.235913 5.261353 4.916232 5.447544 21 C 8.466686 6.264489 6.496412 6.126553 6.741819 22 C 9.421366 7.344401 7.562093 7.319315 7.844905 23 C 9.536795 7.549544 7.604729 7.516074 7.880249 24 C 8.707874 6.719738 6.581227 6.570250 6.810119 25 C 7.670268 5.523548 5.328718 5.212403 5.507990 26 C 3.259584 2.525764 1.516948 2.515473 3.006571 27 C 3.943403 3.625352 2.523351 3.559703 3.579293 28 C 4.531419 4.763608 3.792512 4.700382 4.584060 29 C 4.582508 5.102007 4.331938 5.070113 5.086035 30 C 3.997527 4.386586 3.831889 4.401460 4.703000 31 C 3.290449 3.087013 2.547869 3.127861 3.706349 32 H 3.117407 4.442468 5.132789 6.640828 7.573791 33 H 1.077581 2.830804 3.658662 4.710726 5.873539 34 H 4.603829 2.599567 1.920296 2.527238 3.068575 35 H 4.668592 2.762350 2.159362 1.090497 2.156211 36 H 7.948912 5.591275 5.831114 4.937210 5.689535 37 H 8.607078 6.406938 6.778231 6.291643 7.028667 38 H 10.224494 8.199135 8.518519 8.249811 8.826499 39 H 9.038623 7.190298 6.928519 7.044336 7.142370 40 H 7.165361 5.052507 4.618464 4.582889 4.722879 41 H 4.418928 3.873272 2.715413 3.788726 3.673368 42 H 5.406029 6.148929 5.411202 6.114227 6.043608 43 H 4.481839 5.046271 4.675635 5.087267 5.451993 44 H 2.665277 1.087374 2.178345 2.673548 4.141053 45 H 3.283889 1.087797 2.157248 2.833812 4.199327 46 H 6.142464 4.161624 2.760327 2.154089 1.087940 47 H 6.760134 4.691456 3.500071 2.167306 1.088796 48 H 5.807248 4.235986 2.801823 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718654 6.598857 5.687409 0.000000 20 C 3.585559 2.530011 1.466034 4.221484 0.000000 21 C 4.709607 3.022229 2.496053 3.710364 1.397613 22 C 5.960957 4.396484 3.763633 2.447628 2.416317 23 C 6.306993 5.195602 4.259285 1.428138 2.793349 24 C 5.522068 4.930387 3.751824 2.449280 2.415919 25 C 4.142015 3.752916 2.477636 3.712922 1.397101 26 C 3.835458 6.193563 5.732099 10.294073 6.750918 27 C 4.835449 7.200595 6.552170 10.588684 7.394054 28 C 6.077623 8.476376 7.895285 11.935715 8.770102 29 C 6.520180 8.906956 8.515510 12.945043 9.535678 30 C 5.821419 8.120840 7.908250 12.713385 9.053190 31 C 4.491695 6.768300 6.556203 11.450775 7.717602 32 H 7.019729 8.422473 7.637389 9.956686 7.914714 33 H 5.498911 7.237831 7.041700 11.446348 8.022498 34 H 2.529532 4.276044 3.264167 7.120487 3.851951 35 H 2.116087 4.252488 4.323020 9.779632 5.689177 36 H 3.481333 1.075997 2.203986 6.591137 2.927953 37 H 4.814710 2.731865 2.718729 4.574229 2.152968 38 H 6.848466 5.060193 4.636397 2.663076 3.397059 39 H 6.161834 5.866961 4.619034 2.666451 3.396346 40 H 3.756428 4.016535 2.671389 4.586377 2.141198 41 H 4.860437 7.124759 6.299126 9.863622 6.960387 42 H 7.577930 9.966660 9.588024 13.970042 10.605072 43 H 6.461994 8.660900 8.591087 13.577651 9.806499 44 H 3.060622 4.679187 4.609136 9.551271 5.750787 45 H 2.612800 3.914391 3.434868 7.857981 4.297223 46 H 2.746466 4.795061 4.156539 8.493006 5.033074 47 H 2.700470 4.527351 4.398611 9.380618 5.563034 48 H 3.426835 5.714414 5.382091 10.168005 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778976 2.417170 1.396741 0.000000 25 C 2.406674 2.780413 2.406076 1.382414 0.000000 26 C 8.006723 9.053888 9.029212 7.937255 6.724681 27 C 8.714702 9.636471 9.416516 8.208708 7.112193 28 C 10.091516 11.018849 10.782762 9.556885 8.479001 29 C 10.813085 11.837584 11.731420 10.566269 9.411058 30 C 10.258627 11.376338 11.430804 10.364241 9.128759 31 C 8.899556 10.035879 10.144039 9.126343 7.864609 32 H 8.766208 9.322813 9.097441 8.272076 7.647403 33 H 8.957886 10.007939 10.220184 9.410052 8.289012 34 H 5.171742 6.047484 5.879172 4.757084 3.587594 35 H 6.790272 8.055141 8.380814 7.520630 6.149028 36 H 2.920027 4.238648 5.259850 5.269692 4.275328 37 H 1.081307 2.128753 3.380931 3.860038 3.390233 38 H 2.142270 1.080354 2.148094 3.394239 3.860719 39 H 3.859350 3.394567 2.147286 1.080395 2.142610 40 H 3.382829 3.860290 3.387272 2.139820 1.079925 41 H 8.304943 9.114514 8.760833 7.496304 6.497333 42 H 11.888737 12.904882 12.773576 11.589023 10.452525 43 H 10.959301 12.127318 12.268057 11.252475 9.987160 44 H 6.678128 7.855384 8.218782 7.485584 6.241770 45 H 5.251065 6.310036 6.565189 5.828744 4.665901 46 H 6.391688 7.365619 7.231930 6.067393 4.845288 47 H 6.770607 7.910669 8.043919 7.063569 5.760976 48 H 7.795468 8.883879 8.868126 7.746125 6.474168 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398947 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783110 2.378408 1.387517 0.000000 31 C 1.389478 2.373340 2.712959 2.384856 1.379955 32 H 5.219412 5.217202 5.837723 6.421945 6.417087 33 H 3.299333 4.156615 4.572529 4.310192 3.475502 34 H 3.183461 3.589356 4.971580 5.853324 5.616079 35 H 2.703268 3.936447 4.873789 4.939436 4.025433 36 H 7.237589 8.269574 9.538236 9.933414 9.099133 37 H 8.289512 9.135571 10.493406 11.097895 10.419962 38 H 10.022316 10.652040 12.034728 12.820199 12.310170 39 H 8.176281 8.266903 9.568585 10.673183 10.610415 40 H 5.921092 6.188389 7.535804 8.523232 8.337635 41 H 2.139502 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137985 1.079633 2.159456 43 H 3.399035 3.862464 3.373383 2.160341 1.079989 44 H 2.875978 4.168974 5.145561 5.204560 4.236078 45 H 3.446109 4.434946 5.672231 6.126201 5.453397 46 H 3.356497 3.618696 4.725480 5.487688 5.321965 47 H 3.999969 4.622956 5.535479 5.919107 5.450291 48 H 2.664972 3.048416 3.806687 4.220449 3.951917 31 32 33 34 35 31 C 0.000000 32 H 5.842034 0.000000 33 H 2.878338 4.148060 0.000000 34 H 4.418748 5.252801 5.157665 0.000000 35 H 2.790450 7.032584 4.431220 3.528525 0.000000 36 H 7.750789 9.266401 8.091070 5.310268 5.194028 37 H 9.043801 9.166888 9.002325 5.702566 6.803446 38 H 10.955902 10.101526 10.795763 7.067899 8.924633 39 H 9.443323 8.329665 9.800492 5.026507 8.055897 40 H 7.130431 7.186624 7.784731 2.795160 5.600132 41 H 3.357011 5.088608 4.841884 3.145998 4.416493 42 H 3.376703 7.120449 5.082392 6.901675 5.937979 43 H 2.127785 7.110614 3.742444 6.533516 4.513862 44 H 2.948582 5.147013 2.581329 3.520627 2.464785 45 H 4.132137 4.646099 3.732573 2.361633 3.245273 46 H 4.347513 7.416424 6.336810 2.607531 3.053049 47 H 4.501448 8.586352 6.693985 3.903194 2.518038 48 H 3.199092 7.636097 5.733012 3.698594 2.478223 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700330 2.456140 0.000000 39 H 6.281173 4.940369 4.283845 0.000000 40 H 4.740902 4.280257 4.940615 2.472533 0.000000 41 H 8.198213 8.838707 10.154478 7.450092 5.522655 42 H 10.988251 12.176656 13.892001 11.657929 9.545064 43 H 9.585851 11.034343 13.026406 11.553230 9.242445 44 H 5.546363 6.652835 8.645544 8.045780 5.849774 45 H 4.817981 5.401892 7.141784 6.379158 4.346101 46 H 5.810438 6.835993 8.392475 6.285617 3.953927 47 H 5.427333 6.972971 8.846572 7.466432 5.083507 48 H 6.717026 8.086098 9.876452 7.999751 5.623562 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940527 2.521895 0.000000 44 H 4.625734 6.213786 4.689132 0.000000 45 H 4.473073 7.183205 6.118084 1.769820 0.000000 46 H 3.387653 6.440866 6.184001 4.647818 4.310886 47 H 4.739942 6.824248 6.074658 4.784555 4.893275 48 H 3.332789 5.111093 4.706320 4.428242 4.766193 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395147 0.0704342 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113273840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715248069 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000012 -0.000007 0.000007 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001245 -0.000001025 -0.000001279 2 9 0.000000204 -0.000000308 -0.000000371 3 9 0.000001789 0.000001834 0.000001494 4 8 0.000000518 0.000000577 0.000000066 5 7 0.000000032 0.000000778 0.000000875 6 7 -0.000000678 0.000000993 0.000001046 7 7 -0.000001407 0.000001323 0.000001350 8 7 -0.000000228 -0.000000040 0.000000345 9 7 -0.000001290 0.000000166 0.000001053 10 6 -0.000001704 0.000000548 0.000002502 11 6 -0.000001715 0.000000784 0.000000720 12 6 -0.000000897 -0.000000298 0.000000281 13 6 -0.000000043 -0.000000417 0.000000108 14 6 0.000000369 -0.000000680 -0.000001284 15 6 0.000001974 -0.000000774 -0.000001126 16 6 0.000001437 -0.000001297 -0.000001012 17 6 -0.000000160 -0.000001746 -0.000001398 18 6 -0.000000131 -0.000001276 -0.000001276 19 6 -0.000001741 0.000001234 -0.000000297 20 6 -0.000000796 -0.000000595 -0.000000677 21 6 -0.000001312 -0.000000921 -0.000000884 22 6 -0.000001279 -0.000000728 -0.000000214 23 6 -0.000000485 -0.000000542 0.000000719 24 6 -0.000000251 0.000000170 0.000000805 25 6 -0.000000416 0.000000333 -0.000000091 26 6 0.000001362 -0.000000571 0.000000288 27 6 0.000001665 0.000000952 0.000000701 28 6 0.000002608 0.000000805 0.000000684 29 6 0.000001989 0.000000704 -0.000000128 30 6 0.000000879 0.000000745 -0.000000847 31 6 -0.000000135 -0.000000030 0.000000614 32 1 -0.000001668 0.000001769 0.000002348 33 1 -0.000001116 0.000000258 0.000000446 34 1 0.000000257 0.000000262 0.000000322 35 1 0.000000602 -0.000000899 -0.000001101 36 1 -0.000001162 -0.000001856 -0.000002095 37 1 -0.000001368 -0.000001522 -0.000000957 38 1 -0.000001917 -0.000000851 -0.000000648 39 1 -0.000000195 0.000000867 0.000000836 40 1 0.000000280 0.000000161 0.000000642 41 1 0.000001305 0.000001431 0.000000745 42 1 0.000001994 0.000001100 0.000000482 43 1 0.000000937 -0.000000039 -0.000000411 44 1 -0.000001115 -0.000000328 -0.000000281 45 1 -0.000001201 -0.000000181 -0.000000085 46 1 0.000001641 0.000000166 -0.000000725 47 1 0.000001932 -0.000000793 -0.000001459 48 1 0.000001883 -0.000000243 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000001059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001252 RMS 0.000000246 Search for a local minimum. Step number 114 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 DE= 7.41D-11 DEPred=-3.14D-12 R=-2.36D+01 Trust test=-2.36D+01 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00000 0.00214 0.00261 0.00311 0.00476 Eigenvalues --- 0.00528 0.00709 0.00911 0.00950 0.01134 Eigenvalues --- 0.01472 0.01687 0.01705 0.01831 0.01987 Eigenvalues --- 0.02049 0.02088 0.02117 0.02135 0.02157 Eigenvalues --- 0.02182 0.02213 0.02225 0.02237 0.02256 Eigenvalues --- 0.02282 0.02328 0.02387 0.02450 0.02528 Eigenvalues --- 0.02623 0.02856 0.03571 0.03945 0.04430 Eigenvalues --- 0.04545 0.04887 0.05058 0.05372 0.05486 Eigenvalues --- 0.05540 0.05626 0.05660 0.06281 0.06925 Eigenvalues --- 0.07058 0.07756 0.07978 0.08999 0.10346 Eigenvalues --- 0.11295 0.12631 0.13560 0.14116 0.14544 Eigenvalues --- 0.14798 0.15109 0.15513 0.15625 0.15790 Eigenvalues --- 0.15851 0.15967 0.16000 0.16059 0.16177 Eigenvalues --- 0.16739 0.16822 0.18468 0.18722 0.20460 Eigenvalues --- 0.20740 0.21685 0.22063 0.22298 0.22445 Eigenvalues --- 0.22959 0.23154 0.23462 0.23917 0.24375 Eigenvalues --- 0.24993 0.25235 0.25445 0.26513 0.26819 Eigenvalues --- 0.27505 0.27833 0.28365 0.29303 0.30639 Eigenvalues --- 0.31665 0.32477 0.33373 0.34347 0.36397 Eigenvalues --- 0.36929 0.37760 0.39150 0.39970 0.41228 Eigenvalues --- 0.42386 0.42723 0.43426 0.44288 0.44445 Eigenvalues --- 0.45742 0.46132 0.46477 0.46861 0.47501 Eigenvalues --- 0.47723 0.48325 0.48511 0.49311 0.49450 Eigenvalues --- 0.49715 0.50519 0.51132 0.51887 0.52151 Eigenvalues --- 0.53116 0.53670 0.54771 0.55800 0.58188 Eigenvalues --- 0.59919 0.60672 0.61686 0.62061 0.62208 Eigenvalues --- 0.64357 0.64710 0.65388 0.66850 0.68618 Eigenvalues --- 0.74174 0.78137 1.36630 Eigenvalue 1 is 1.17D-06 Eigenvector: D13 D6 D7 D5 D80 1 -0.28326 0.27100 0.20938 0.20103 -0.18865 D14 D59 D9 D57 D12 1 -0.16996 0.16505 0.16253 0.16182 -0.16090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.87652118D-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= 1.00000000D-04 Quartic linear search produced a step of -0.97928. Iteration 1 RMS(Cart)= 0.00005387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00001 -0.00001 3.23834 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 0.00001 0.00001 2.54718 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00001 0.00001 2.71739 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00001 0.00001 2.56334 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60014 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00001 -0.00001 2.03633 R18 2.92365 0.00000 0.00000 -0.00001 -0.00001 2.92364 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05483 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 -0.00000 -0.00001 -0.00001 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00001 -0.00001 2.83257 R25 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06075 R26 2.05591 -0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00001 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 -0.00000 -0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 -0.00001 -0.00001 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 0.00001 0.00001 2.61239 R41 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 0.00001 0.00001 2.62799 R44 2.62573 0.00000 0.00000 0.00000 0.00001 2.62574 R45 2.61305 -0.00000 -0.00000 0.00001 0.00001 2.61306 R46 2.03738 -0.00000 -0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00001 2.61277 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00002 0.00002 1.86476 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00001 -0.00001 2.11966 A5 2.24492 -0.00000 -0.00000 0.00001 0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 -0.00000 0.00000 -0.00000 1.78368 A8 1.95956 -0.00000 0.00000 -0.00001 -0.00001 1.95955 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 0.00000 0.00001 2.11951 A11 2.14763 -0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00001 -0.00001 1.97404 A16 1.88671 -0.00000 -0.00000 -0.00001 -0.00001 1.88671 A17 1.87851 0.00000 0.00000 -0.00001 -0.00001 1.87850 A18 1.92570 0.00000 -0.00000 0.00001 0.00001 1.92571 A19 1.89643 -0.00000 -0.00000 0.00000 0.00000 1.89644 A20 1.90079 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.126641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904984 8.064214 6.675646 2 9 0 -1.752101 11.004227 3.035901 3 9 0 2.296244 9.258844 -0.100080 4 8 0 1.182324 8.323115 4.443728 5 7 0 1.088897 11.261534 5.002165 6 7 0 2.345418 11.046974 5.440312 7 7 0 2.230231 12.965926 4.247733 8 7 0 -0.469154 7.321240 6.504793 9 7 0 3.560742 4.031939 12.060265 10 6 0 2.985874 12.095691 4.963052 11 6 0 1.043408 12.403326 4.290508 12 6 0 0.041227 10.303131 5.229391 13 6 0 0.060713 9.131447 4.219254 14 6 0 -1.251219 8.299367 4.378393 15 6 0 -1.236329 7.070960 3.468113 16 6 0 -1.416628 7.872486 5.805702 17 6 0 -2.172762 7.350888 8.051013 18 6 0 -0.872582 7.022465 7.785871 19 6 0 2.813011 4.542636 11.337412 20 6 0 0.073903 6.393671 8.712171 21 6 0 -0.174399 6.353301 10.086956 22 6 0 0.717493 5.746447 10.949463 23 6 0 1.888232 5.170153 10.448265 24 6 0 2.150209 5.213617 9.077000 25 6 0 1.249523 5.820104 8.221421 26 6 0 0.169058 9.642207 2.794999 27 6 0 1.207065 9.217038 1.972963 28 6 0 1.289233 9.684070 0.674047 29 6 0 0.369406 10.570426 0.144977 30 6 0 -0.666749 11.007091 0.957943 31 6 0 -0.744696 10.537938 2.253358 32 1 0 4.037304 12.242117 5.144232 33 1 0 0.133800 12.770114 3.844132 34 1 0 1.064498 7.914958 5.314771 35 1 0 -2.087811 8.945177 4.109632 36 1 0 -2.732582 7.191822 8.956036 37 1 0 -1.064133 6.817106 10.490046 38 1 0 0.522072 5.721158 12.011692 39 1 0 3.056780 4.769725 8.691848 40 1 0 1.444493 5.849684 7.159655 41 1 0 1.945700 8.532884 2.358619 42 1 0 0.472372 10.911594 -0.874143 43 1 0 -1.409267 11.707185 0.604521 44 1 0 -0.910966 10.826163 5.183090 45 1 0 0.174174 9.901033 6.231360 46 1 0 -0.369795 6.455000 3.699034 47 1 0 -2.138564 6.477951 3.608794 48 1 0 -1.178041 7.372867 2.423904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818772 0.000000 3 F 8.624986 5.410160 0.000000 4 O 4.664180 4.216775 4.771017 0.000000 5 N 5.382795 3.464632 5.612607 2.992471 0.000000 6 N 6.163573 4.751072 5.822008 3.124960 1.347907 7 N 7.502798 4.601714 5.714044 4.763634 2.185580 8 N 2.552346 5.219536 7.417957 2.824734 4.495701 9 N 9.330540 12.580869 13.296372 9.059950 10.401627 10 C 7.340844 5.230068 5.844536 4.213647 2.072647 11 C 6.332976 3.368441 5.543882 4.085449 1.346185 12 C 3.972979 2.918726 5.880383 2.416575 1.437978 13 C 3.996024 2.862503 4.865231 1.400643 2.491462 14 C 2.840354 3.060953 5.793256 2.434536 3.826182 15 C 3.749564 3.990415 5.477035 2.893026 5.031988 16 C 1.734580 4.194299 7.112360 2.968601 4.290568 17 C 1.713655 6.218938 9.489606 5.021387 5.935238 18 C 2.539389 6.260208 8.788122 4.133310 5.437474 19 C 8.174903 11.467671 12.382483 8.029572 9.394227 20 C 3.976420 7.537344 9.529102 4.813621 6.204067 21 C 4.692585 8.592883 10.877591 6.129183 7.179260 22 C 6.062993 9.816700 11.701358 7.012836 8.119388 23 C 6.751530 10.110963 11.320400 6.818646 8.209985 24 C 6.280715 9.233313 10.030154 5.663301 7.369393 25 C 4.968438 7.923036 9.064653 4.532167 6.324442 26 C 5.196077 2.367274 3.612945 2.342011 2.887889 27 C 6.352415 3.616703 2.342129 2.627621 3.656500 28 C 7.498972 4.070735 1.339463 4.009255 4.610980 29 C 7.723495 3.611982 2.343716 4.918385 4.958586 30 C 6.808991 2.344335 3.599320 4.772159 4.416195 31 C 5.508429 1.358184 4.052415 3.662864 3.382544 32 H 8.245936 6.284477 6.279652 4.898999 3.110438 33 H 6.276717 2.707068 5.706311 4.608114 2.128160 34 H 4.198934 4.761309 5.713479 0.969118 3.361233 35 H 2.833425 2.346334 6.086049 3.345499 4.031576 36 H 2.447645 7.109414 10.562902 6.080068 6.841005 37 H 4.415161 8.577270 11.375631 6.623639 7.382771 38 H 6.760770 10.660559 12.741975 8.029956 8.952682 39 H 7.103616 9.694539 9.900940 5.846938 7.722040 40 H 4.904727 7.334362 8.065458 3.682778 5.836894 41 H 6.510415 4.498887 2.587490 2.230342 3.894609 42 H 8.747195 4.499478 2.580167 5.956845 5.918915 43 H 7.236503 2.554074 4.496849 5.736532 5.077274 44 H 3.719166 2.312929 6.376094 3.345709 2.054686 45 H 3.612826 3.890827 6.708407 2.588787 2.049049 46 H 4.228117 4.800623 5.422414 2.540374 5.189287 47 H 3.536836 4.578726 6.415343 3.889736 5.936384 48 H 4.640862 3.727044 4.690209 3.248690 5.187309 6 7 8 9 10 6 N 0.000000 7 N 2.262274 0.000000 8 N 4.789158 6.651577 0.000000 9 N 9.721703 11.942447 7.610705 0.000000 10 C 1.318244 1.356460 6.091762 10.757556 0.000000 11 C 2.203853 1.314114 5.746173 11.695564 2.078491 12 C 2.430451 3.584113 3.283110 9.918451 3.457623 13 C 3.221817 4.405774 2.963325 9.986824 4.230431 14 C 4.648959 5.823602 2.467779 10.018836 5.718991 15 C 5.703260 6.882984 3.142073 10.299157 6.731253 16 C 4.935978 6.455228 1.300118 8.868121 6.158534 17 C 6.394589 8.085786 2.300860 7.743552 7.658994 18 C 5.661612 7.580936 1.375930 6.846024 6.970912 19 C 8.792089 11.025197 6.468960 1.158633 9.884887 20 C 6.125200 8.232587 2.455160 5.380108 7.419468 21 C 7.069042 9.143609 3.722322 4.820161 8.319662 22 C 7.816423 9.966063 4.862427 3.501069 9.016405 23 C 7.734703 9.966826 5.073008 2.586768 8.902554 24 C 6.876893 9.133811 4.233130 3.505116 8.061380 25 C 6.021273 8.234971 2.855534 4.824520 7.281132 26 C 3.702377 4.172047 4.422304 11.350056 4.319084 27 C 4.082527 4.502844 5.190495 11.583554 4.515688 28 C 5.068562 4.942397 6.532418 12.913260 5.204812 29 C 5.672063 5.102323 7.190803 13.961037 5.690886 30 C 5.400591 4.801276 6.662739 13.776284 5.528798 31 C 4.468177 4.326991 5.338330 12.531570 4.866846 32 H 2.092488 2.143156 6.809869 10.745495 1.076927 33 H 3.226183 2.143889 6.093676 12.474152 3.137061 34 H 3.386154 5.292426 2.029961 8.173786 4.614533 35 H 5.083482 5.901778 3.315723 10.920560 6.032938 36 H 7.280701 8.951978 3.338929 7.695909 8.525995 37 H 7.417320 9.360944 4.060836 5.622474 8.649490 38 H 8.652858 10.755627 5.819685 3.476972 9.817756 39 H 7.105095 9.360077 4.870898 3.484902 8.220628 40 H 5.547940 7.729008 2.501272 5.639033 6.798053 41 H 3.997157 4.827170 4.948773 10.816136 4.534163 42 H 6.587790 5.791715 8.259891 14.972194 6.464721 43 H 6.157794 5.301262 7.411717 14.657574 6.202016 44 H 3.273982 3.914154 3.771814 10.651440 4.104324 45 H 2.579387 4.189953 2.672821 8.938190 3.785602 46 H 5.611654 7.032309 2.938116 9.551467 6.683985 47 H 6.658568 7.847829 3.447445 10.482959 7.723528 48 H 5.917140 6.798896 4.142323 11.246213 6.789001 11 12 13 14 15 11 C 0.000000 12 C 2.509320 0.000000 13 C 3.417010 1.547126 0.000000 14 C 4.702714 2.531735 1.561681 0.000000 15 C 5.857275 3.896303 2.547968 1.528992 0.000000 16 C 5.373649 2.892319 2.506858 1.498933 2.477756 17 C 7.071936 4.645324 4.779244 3.903459 4.685962 18 C 6.696435 4.258334 4.247306 3.658518 4.333325 19 C 10.704241 8.841606 8.905083 8.891509 9.204099 20 C 7.523762 5.235905 5.261359 4.916224 5.447529 21 C 8.466680 6.264471 6.496407 6.126533 6.741797 22 C 9.421355 7.344380 7.562096 7.319302 7.844893 23 C 9.536796 7.549538 7.604752 7.516081 7.880258 24 C 8.707894 6.719751 6.581268 6.570272 6.810138 25 C 7.670292 5.523564 5.328753 5.212420 5.507998 26 C 3.259573 2.525752 1.516943 2.515461 3.006577 27 C 3.943378 3.625341 2.523345 3.559687 3.579288 28 C 4.531399 4.763603 3.792512 4.700370 4.584061 29 C 4.582492 5.102001 4.331938 5.070103 5.086048 30 C 3.997513 4.386578 3.831891 4.401460 4.703031 31 C 3.290437 3.087003 2.547871 3.127865 3.706382 32 H 3.117409 4.442471 5.132750 6.640803 7.573734 33 H 1.077577 2.830816 3.658682 4.710763 5.873584 34 H 4.603803 2.599566 1.920309 2.527275 3.068597 35 H 4.668624 2.762373 2.159368 1.090500 2.156213 36 H 7.948901 5.591256 5.831102 4.937196 5.689524 37 H 8.607081 6.406924 6.778221 6.291613 7.028630 38 H 10.224473 8.199103 8.518510 8.249786 8.826476 39 H 9.038657 7.190323 6.928574 7.044368 7.142400 40 H 7.165409 5.052550 4.618525 4.582928 4.722902 41 H 4.418897 3.873258 2.715403 3.788708 3.673351 42 H 5.406012 6.148922 5.411199 6.114215 6.043617 43 H 4.481823 5.046259 4.675635 5.087270 5.452032 44 H 2.665282 1.087372 2.178348 2.673576 4.141082 45 H 3.283891 1.087796 2.157245 2.833826 4.199330 46 H 6.142440 4.161616 2.760315 2.154095 1.087940 47 H 6.760159 4.691463 3.500075 2.167307 1.088797 48 H 5.807286 4.236015 2.801856 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425948 0.000000 18 C 2.222519 1.366979 0.000000 19 C 7.718650 6.598836 5.687406 0.000000 20 C 3.585545 2.530000 1.466031 4.221485 0.000000 21 C 4.709585 3.022201 2.496043 3.710360 1.397612 22 C 5.960938 4.396456 3.763625 2.447624 2.416316 23 C 6.306987 5.195584 4.259283 1.428138 2.793350 24 C 5.522074 4.930381 3.751828 2.449282 2.415921 25 C 4.142020 3.752916 2.477641 3.712926 1.397103 26 C 3.835445 6.193540 5.732091 10.294120 6.750923 27 C 4.835439 7.200586 6.552174 10.588767 7.394077 28 C 6.077615 8.476365 7.895291 11.935811 8.770130 29 C 6.520169 8.906933 8.515505 12.945117 9.535692 30 C 5.821412 8.120809 7.908238 12.713429 9.053191 31 C 4.491689 6.768269 6.556189 11.450806 7.717598 32 H 7.019728 8.422495 7.637408 9.956725 7.914737 33 H 5.498940 7.237823 7.041703 11.446344 8.022494 34 H 2.529585 4.276102 3.264225 7.120538 3.852002 35 H 2.116083 4.252465 4.323002 9.779633 5.689161 36 H 3.481328 1.075996 2.203989 6.591110 2.927947 37 H 4.814681 2.731824 2.718717 4.574221 2.152967 38 H 6.848436 5.060151 4.636380 2.663075 3.397053 39 H 6.161846 5.866958 4.619039 2.666458 3.396347 40 H 3.756451 4.016549 2.671403 4.586379 2.141201 41 H 4.860427 7.124759 6.299138 9.863722 6.960422 42 H 7.577917 9.966633 9.588017 13.970121 10.605084 43 H 6.461986 8.660860 8.591067 13.577678 9.806489 44 H 3.060644 4.679171 4.609128 9.551250 5.750770 45 H 2.612822 3.914395 3.434874 7.857967 4.297216 46 H 2.746484 4.795104 4.156567 8.493068 5.033107 47 H 2.700431 4.527306 4.398543 9.380569 5.562964 48 H 3.426821 5.714394 5.382079 10.168054 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381181 0.000000 23 C 2.405167 1.397835 0.000000 24 C 2.778974 2.417168 1.396742 0.000000 25 C 2.406674 2.780412 2.406079 1.382417 0.000000 26 C 8.006716 9.053894 9.029246 7.937310 6.724725 27 C 8.714719 9.636505 9.416581 8.208790 7.112256 28 C 10.091536 11.018889 10.782837 9.556978 8.479072 29 C 10.813086 11.837603 11.731476 10.566348 9.411117 30 C 10.258609 11.376334 11.430835 10.364299 9.128803 31 C 8.899533 10.035867 10.144059 9.126388 7.864645 32 H 8.766249 9.322852 9.097469 8.272098 7.647422 33 H 8.957864 10.007912 10.220176 9.410072 8.289037 34 H 5.171789 6.047529 5.879222 4.757140 3.587655 35 H 6.790241 8.055116 8.380811 7.520645 6.149040 36 H 2.919999 4.238617 5.259830 5.269684 4.275328 37 H 1.081306 2.128748 3.380926 3.860036 3.390233 38 H 2.142261 1.080352 2.148093 3.394237 3.860716 39 H 3.859348 3.394565 2.147289 1.080395 2.142610 40 H 3.382829 3.860289 3.387273 2.139820 1.079923 41 H 8.304974 9.114566 8.760915 7.496399 6.497406 42 H 11.888736 12.904901 12.773633 11.589103 10.452584 43 H 10.959269 12.127297 12.268072 11.252520 9.987195 44 H 6.678093 7.855345 8.218760 7.485586 6.241778 45 H 5.251051 6.310014 6.565174 5.828743 4.665909 46 H 6.391719 7.365661 7.231986 6.067452 4.845334 47 H 6.770530 7.910599 8.043866 7.063526 5.760922 48 H 7.795459 8.883886 8.868164 7.746179 6.474206 26 27 28 29 30 26 C 0.000000 27 C 1.390672 0.000000 28 C 2.398954 1.382770 0.000000 29 C 2.815022 2.423812 1.382616 0.000000 30 C 2.436444 2.783116 2.378413 1.387518 0.000000 31 C 1.389481 2.373346 2.712966 2.384858 1.379957 32 H 5.219363 5.217116 5.837641 6.421883 6.417042 33 H 3.299352 4.156623 4.572541 4.310207 3.475517 34 H 3.183464 3.589348 4.971577 5.853327 5.616089 35 H 2.703251 3.936428 4.873770 4.939417 4.025425 36 H 7.237560 8.269560 9.538220 9.933381 9.099090 37 H 8.289493 9.135574 10.493409 11.097878 10.419927 38 H 10.022308 10.652064 12.034758 12.820204 12.310149 39 H 8.176358 8.267010 9.568706 10.673290 10.610499 40 H 5.921164 6.188475 7.535896 8.523317 8.337711 41 H 2.139504 1.078137 2.143352 3.396542 3.861151 42 H 3.894348 3.393715 2.137983 1.079631 2.159457 43 H 3.399036 3.862469 3.373387 2.160343 1.079987 44 H 2.875967 4.168963 5.145554 5.204550 4.236065 45 H 3.446098 4.434936 5.672227 6.126195 5.453389 46 H 3.356476 3.618655 4.725443 5.487666 5.321964 47 H 3.999987 4.622962 5.535497 5.919146 5.450354 48 H 2.665013 3.048450 3.806718 4.220485 3.951968 31 32 33 34 35 31 C 0.000000 32 H 5.841995 0.000000 33 H 2.878355 4.148058 0.000000 34 H 4.418762 5.252710 5.157665 0.000000 35 H 2.790447 7.032585 4.431274 3.528564 0.000000 36 H 7.750747 9.266428 8.091047 5.310325 5.193998 37 H 9.043763 9.166958 9.002306 5.702615 6.803403 38 H 10.955873 10.101573 10.795720 7.067937 8.924592 39 H 9.443392 8.329685 9.800530 5.026563 8.055925 40 H 7.130500 7.186640 7.784790 2.795237 5.600169 41 H 3.357016 5.088503 4.841885 3.145978 4.416474 42 H 3.376705 7.120384 5.082405 6.901673 5.937958 43 H 2.127783 7.110575 3.742453 6.533526 4.513858 44 H 2.948568 5.147020 2.581335 3.520640 2.464830 45 H 4.132127 4.646105 3.732574 2.361632 3.245300 46 H 4.347518 7.416323 6.336823 2.607543 3.053056 47 H 4.501507 8.586299 6.694052 3.903198 2.518058 48 H 3.199148 7.636073 5.733084 3.698642 2.478208 36 37 38 39 40 36 H 0.000000 37 H 2.297241 0.000000 38 H 4.700283 2.456127 0.000000 39 H 6.281167 4.940366 4.283846 0.000000 40 H 4.740914 4.280259 4.940611 2.472529 0.000000 41 H 8.198212 8.838727 10.154523 7.450211 5.522745 42 H 10.988214 12.176636 13.892006 11.658040 9.545148 43 H 9.585796 11.034292 13.026364 11.553302 9.242513 44 H 5.546335 6.652802 8.645489 8.045796 5.849815 45 H 4.817978 5.401890 7.141753 6.379165 4.346133 46 H 5.810485 6.836012 8.392510 6.285679 3.953978 47 H 5.427289 6.972880 8.846492 7.466397 5.083466 48 H 6.717002 8.086067 9.876447 7.999823 5.623620 41 42 43 44 45 41 H 0.000000 42 H 4.275477 0.000000 43 H 4.940532 2.521900 0.000000 44 H 4.625722 6.213775 4.689116 0.000000 45 H 4.473059 7.183198 6.118071 1.769820 0.000000 46 H 3.387599 6.440840 6.184009 4.647833 4.310884 47 H 4.739926 6.824287 6.074736 4.784595 4.893271 48 H 3.332815 5.111122 4.706372 4.428283 4.766218 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766833 1.768457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395184 0.0704339 0.0655751 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3121157222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2723131076 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000002 -0.000002 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000010 0.000000 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001789 -0.000001132 -0.000003457 2 9 -0.000000923 -0.000000444 0.000000960 3 9 0.000001206 0.000002638 0.000002362 4 8 0.000000085 0.000001241 0.000000637 5 7 0.000001129 -0.000001459 -0.000000445 6 7 -0.000002587 0.000001905 0.000001011 7 7 0.000001070 -0.000001773 0.000002490 8 7 -0.000001347 -0.000001276 -0.000000160 9 7 -0.000000200 -0.000000598 0.000003378 10 6 -0.000004211 0.000003188 -0.000000868 11 6 0.000000438 0.000000240 0.000004876 12 6 0.000002894 0.000002567 0.000001251 13 6 -0.000001085 -0.000003435 0.000000058 14 6 -0.000000032 -0.000001109 -0.000000523 15 6 0.000001908 -0.000001141 -0.000004311 16 6 0.000000037 0.000003417 -0.000001126 17 6 -0.000000861 -0.000001387 -0.000002348 18 6 0.000002180 -0.000001639 0.000002211 19 6 -0.000001233 0.000001592 -0.000003131 20 6 0.000000962 -0.000003509 -0.000000151 21 6 -0.000002089 -0.000001038 -0.000001279 22 6 -0.000002775 -0.000000249 0.000000325 23 6 0.000000378 -0.000001530 -0.000000398 24 6 -0.000002069 0.000000888 -0.000000564 25 6 0.000000195 0.000000826 0.000003056 26 6 0.000005257 0.000001430 -0.000005718 27 6 -0.000000631 0.000003029 -0.000002599 28 6 0.000000104 0.000000056 0.000004308 29 6 0.000003523 -0.000000745 0.000002669 30 6 0.000003041 -0.000001410 0.000000639 31 6 0.000002266 -0.000001967 -0.000000908 32 1 -0.000001665 0.000001969 0.000003320 33 1 -0.000003496 0.000000476 -0.000001101 34 1 -0.000001597 0.000001064 -0.000000218 35 1 0.000001893 -0.000001309 -0.000001200 36 1 -0.000000921 -0.000002474 -0.000001121 37 1 -0.000001139 -0.000000136 -0.000000716 38 1 -0.000001634 -0.000001302 0.000001168 39 1 0.000000138 0.000000859 0.000001261 40 1 0.000000210 0.000000664 -0.000000167 41 1 0.000000801 0.000001699 0.000000041 42 1 0.000001693 0.000001780 -0.000000994 43 1 0.000000206 0.000000572 -0.000001134 44 1 -0.000002977 -0.000000762 -0.000000450 45 1 -0.000001892 -0.000000935 0.000001298 46 1 0.000001450 0.000000995 0.000000219 47 1 0.000001920 -0.000000209 -0.000001307 48 1 0.000002168 -0.000000129 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005718 RMS 0.000001896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005245 RMS 0.000001170 Search for a local minimum. Step number 115 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 DE= 7.82D-10 DEPred=-5.13D-11 R=-1.52D+01 Trust test=-1.52D+01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00002 0.00214 0.00254 0.00345 0.00362 Eigenvalues --- 0.00560 0.00714 0.00907 0.01105 0.01377 Eigenvalues --- 0.01578 0.01706 0.01795 0.01946 0.01993 Eigenvalues --- 0.02046 0.02113 0.02118 0.02153 0.02165 Eigenvalues --- 0.02195 0.02209 0.02229 0.02239 0.02265 Eigenvalues --- 0.02290 0.02315 0.02364 0.02445 0.02503 Eigenvalues --- 0.02603 0.03070 0.03251 0.04245 0.04434 Eigenvalues --- 0.04588 0.04726 0.04998 0.05094 0.05438 Eigenvalues --- 0.05466 0.05599 0.05671 0.06073 0.06806 Eigenvalues --- 0.07194 0.07997 0.08097 0.08628 0.10509 Eigenvalues --- 0.12522 0.13173 0.13650 0.14094 0.14457 Eigenvalues --- 0.14696 0.14840 0.15509 0.15771 0.15820 Eigenvalues --- 0.15870 0.15943 0.15990 0.16131 0.16387 Eigenvalues --- 0.16700 0.17164 0.18623 0.19761 0.20444 Eigenvalues --- 0.20906 0.21525 0.22097 0.22376 0.22554 Eigenvalues --- 0.22844 0.23129 0.23465 0.24114 0.24464 Eigenvalues --- 0.24987 0.25146 0.25455 0.26126 0.27002 Eigenvalues --- 0.27374 0.28034 0.28351 0.29125 0.30383 Eigenvalues --- 0.31687 0.32361 0.33140 0.34748 0.36073 Eigenvalues --- 0.36725 0.37055 0.38415 0.39766 0.40890 Eigenvalues --- 0.42013 0.42383 0.43944 0.44012 0.44279 Eigenvalues --- 0.44922 0.46086 0.46439 0.46748 0.47348 Eigenvalues --- 0.47869 0.48024 0.48465 0.49360 0.49463 Eigenvalues --- 0.49656 0.50005 0.50822 0.51181 0.51417 Eigenvalues --- 0.52911 0.53538 0.54703 0.55187 0.58066 Eigenvalues --- 0.59966 0.60645 0.61691 0.62029 0.62535 Eigenvalues --- 0.64443 0.64615 0.65359 0.66878 0.68414 Eigenvalues --- 0.74069 0.78088 1.36848 Eigenvalue 1 is 1.54D-05 Eigenvector: D18 D19 D17 D15 D16 1 0.34504 0.33132 0.27886 0.22080 0.20708 D67 D63 D65 D6 D13 1 0.20076 0.19794 0.19571 -0.19324 -0.18766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.08146874D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.94143. Iteration 1 RMS(Cart)= 0.00004654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23834 0.00000 0.00001 0.00000 0.00001 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00001 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00001 1.83137 R7 2.54718 -0.00000 -0.00001 -0.00001 -0.00001 2.54716 R8 2.54392 -0.00000 -0.00000 0.00000 -0.00000 2.54392 R9 2.71739 -0.00000 -0.00001 0.00000 -0.00001 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56334 -0.00000 -0.00001 -0.00000 -0.00001 2.56333 R12 2.48332 -0.00000 0.00000 0.00000 0.00001 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00001 0.00000 0.00001 2.03633 R18 2.92364 0.00000 0.00001 -0.00000 0.00001 2.92365 R19 2.05483 0.00000 0.00000 -0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00001 -0.00000 0.00001 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83257 0.00000 0.00001 -0.00000 0.00001 2.83258 R25 2.06075 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05590 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00001 -0.00000 0.00001 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64110 0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61005 0.00000 0.00000 -0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00001 -0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00001 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62799 -0.00000 -0.00001 -0.00000 -0.00001 2.62798 R44 2.62574 -0.00000 -0.00001 -0.00000 -0.00001 2.62573 R45 2.61306 -0.00001 -0.00001 -0.00000 -0.00001 2.61304 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61277 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86476 -0.00000 -0.00002 -0.00000 -0.00002 1.86474 A3 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11966 0.00000 0.00001 0.00001 0.00001 2.11967 A5 2.24492 -0.00000 -0.00000 -0.00001 -0.00001 2.24491 A6 1.78092 -0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 0.00000 1.78368 A8 1.95955 0.00000 0.00001 0.00000 0.00001 1.95956 A9 2.01601 0.00000 0.00000 -0.00000 0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97404 0.00000 0.00000 -0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00001 -0.00000 0.00000 1.88671 A17 1.87850 0.00000 0.00001 0.00001 0.00001 1.87851 A18 1.92571 -0.00000 -0.00001 -0.00000 -0.00001 1.92569 A19 1.89644 -0.00000 -0.00000 0.00000 0.00000 1.89644 A20 1.90080 -0.00000 -0.00000 -0.00000 -0.00001 1.90079 A21 1.92039 0.00000 -0.00000 0.00001 0.00000 1.92039 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90329 -0.00000 -0.00001 0.00000 -0.00001 1.90328 A25 1.93791 0.00000 0.00000 -0.00001 -0.00001 1.93790 A26 1.91248 0.00000 0.00001 -0.00000 0.00001 1.91249 A27 1.93823 -0.00000 -0.00000 -0.00000 -0.00001 1.93822 A28 1.91928 -0.00000 -0.00000 -0.00001 -0.00001 1.91927 A29 1.87950 0.00000 -0.00000 -0.00000 -0.00000 1.87950 A30 1.91683 0.00000 0.00001 0.00001 0.00002 1.91685 A31 1.91403 -0.00000 -0.00000 0.00000 -0.00000 1.91403 A32 1.89513 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91374 -0.00000 -0.00001 0.00000 -0.00001 1.91373 A34 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00001 1.90100 A37 1.89440 0.00000 0.00000 0.00000 0.00001 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 0.00000 1.89587 A39 1.98504 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0.00000 2.09470 A58 2.09839 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A59 2.09010 -0.00000 0.00000 -0.00000 0.00000 2.09010 A60 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10709 0.00000 0.00000 -0.00000 0.00000 2.10709 A64 2.07834 -0.00000 -0.00000 -0.00000 -0.00001 2.07833 A65 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00001 0.00000 0.00001 2.10060 A67 2.13659 -0.00000 -0.00001 -0.00001 -0.00001 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 -0.00000 0.00000 0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13701 0.00000 0.00000 -0.00000 0.00000 2.13701 A75 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 A76 2.09479 0.00000 0.00001 -0.00000 0.00001 2.09480 A77 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 -0.00000 -0.00000 -0.00000 2.12432 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 -0.00000 -0.00000 -0.00000 2.07658 A82 2.05561 0.00000 0.00000 0.00000 0.00001 2.05562 A83 2.15071 -0.00000 -0.00000 -0.00000 -0.00000 2.15071 A84 3.14441 0.00000 0.00001 -0.00001 -0.00000 3.14440 A85 3.14247 0.00000 0.00003 -0.00000 0.00003 3.14250 D1 -0.00065 0.00000 0.00001 -0.00000 0.00001 -0.00064 D2 3.13547 -0.00000 -0.00001 -0.00001 -0.00002 3.13545 D3 0.00628 0.00000 -0.00000 0.00000 0.00000 0.00629 D4 -3.10944 0.00000 0.00000 0.00001 0.00001 -3.10944 D5 1.14837 -0.00000 0.00003 -0.00000 0.00003 1.14840 D6 -0.95346 0.00000 0.00005 -0.00001 0.00004 -0.95343 D7 -3.03074 0.00000 0.00003 -0.00001 0.00002 -3.03072 D8 0.00645 -0.00000 -0.00001 -0.00001 -0.00002 0.00643 D9 3.07638 0.00000 0.00002 0.00002 0.00004 3.07643 D10 -0.00875 0.00000 0.00002 0.00001 0.00003 -0.00873 D11 -3.14109 -0.00000 -0.00001 -0.00001 -0.00002 -3.14111 D12 -3.07208 0.00000 -0.00002 -0.00002 -0.00004 -3.07212 D13 0.07877 -0.00000 -0.00005 -0.00004 -0.00009 0.07868 D14 -1.41109 -0.00000 -0.00004 0.00002 -0.00001 -1.41111 D15 2.73450 -0.00000 -0.00003 0.00003 0.00000 2.73451 D16 0.68392 -0.00000 -0.00003 0.00003 -0.00000 0.68392 D17 1.64415 -0.00000 0.00001 0.00006 0.00006 1.64421 D18 -0.49344 0.00000 0.00001 0.00006 0.00008 -0.49336 D19 -2.54402 0.00000 0.00001 0.00006 0.00007 -2.54395 D20 -0.00235 -0.00000 0.00000 -0.00000 0.00000 -0.00235 D21 3.13089 -0.00000 -0.00001 0.00000 -0.00001 3.13088 D22 -0.00266 0.00000 0.00001 0.00001 0.00001 -0.00264 D23 -3.13575 0.00000 0.00002 0.00000 0.00003 -3.13572 D24 0.00669 -0.00000 -0.00001 -0.00001 -0.00003 0.00667 D25 3.13848 0.00000 0.00001 0.00001 0.00003 3.13851 D26 -0.00520 -0.00000 -0.00002 -0.00000 -0.00002 -0.00522 D27 -3.14127 0.00000 0.00001 0.00000 0.00001 -3.14126 D28 0.01032 0.00000 0.00001 0.00000 0.00002 0.01034 D29 3.14081 -0.00000 -0.00000 -0.00000 -0.00001 3.14081 D30 1.20653 0.00000 0.00002 0.00001 0.00002 1.20656 D31 -2.96045 -0.00000 0.00001 0.00001 0.00002 -2.96043 D32 -0.85146 0.00000 0.00001 0.00001 0.00002 -0.85144 D33 -2.96095 0.00000 0.00002 0.00000 0.00002 -2.96093 D34 -0.84475 -0.00000 0.00001 0.00001 0.00002 -0.84474 D35 1.26424 0.00000 0.00002 -0.00000 0.00002 1.26425 D36 -0.87819 0.00000 0.00000 -0.00000 0.00000 -0.87819 D37 1.23801 -0.00000 -0.00000 0.00000 0.00000 1.23801 D38 -2.93619 -0.00000 0.00000 -0.00000 0.00000 -2.93619 D39 -0.96032 -0.00000 -0.00003 0.00000 -0.00003 -0.96035 D40 1.16497 0.00000 -0.00002 0.00001 -0.00001 1.16495 D41 -3.05615 -0.00000 -0.00002 0.00000 -0.00002 -3.05617 D42 -3.07237 -0.00000 -0.00002 -0.00000 -0.00002 -3.07240 D43 -0.94708 0.00000 -0.00001 -0.00000 -0.00001 -0.94709 D44 1.11498 0.00000 -0.00001 -0.00000 -0.00002 1.11497 D45 1.08633 -0.00000 -0.00002 0.00001 -0.00001 1.08632 D46 -3.07156 0.00000 -0.00001 0.00001 -0.00000 -3.07156 D47 -1.00950 0.00000 -0.00001 0.00001 -0.00001 -1.00950 D48 0.06410 -0.00000 0.00000 0.00000 0.00000 0.06411 D49 -3.07966 -0.00000 -0.00001 0.00001 -0.00001 -3.07966 D50 2.15691 0.00000 0.00000 0.00001 0.00001 2.15692 D51 -0.98685 0.00000 -0.00002 0.00001 -0.00000 -0.98685 D52 -2.02272 -0.00000 -0.00001 0.00000 -0.00000 -2.02272 D53 1.11671 -0.00000 -0.00002 0.00001 -0.00001 1.11669 D54 1.01114 -0.00000 0.00005 -0.00003 0.00002 1.01116 D55 3.10834 -0.00000 0.00005 -0.00003 0.00002 3.10836 D56 -1.07538 -0.00000 0.00006 -0.00003 0.00002 -1.07536 D57 -1.11558 0.00000 0.00005 -0.00003 0.00002 -1.11556 D58 0.98162 0.00000 0.00005 -0.00003 0.00002 0.98164 D59 3.08109 0.00000 0.00006 -0.00003 0.00003 3.08111 D60 3.08633 -0.00000 0.00004 -0.00003 0.00001 3.08634 D61 -1.09966 -0.00000 0.00004 -0.00003 0.00001 -1.09965 D62 0.99981 -0.00000 0.00005 -0.00003 0.00001 0.99982 D63 2.30275 0.00000 0.00003 -0.00000 0.00003 2.30278 D64 -0.84485 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0.00073 0.00000 0.00001 0.00000 0.00001 0.00074 D83 0.00778 0.00000 0.00002 0.00000 0.00002 0.00780 D84 -3.14147 0.00000 0.00002 0.00000 0.00002 -3.14145 D85 0.00615 0.00000 0.00001 0.00000 0.00001 0.00616 D86 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13794 D87 -3.11503 0.00000 0.00003 0.00000 0.00003 -3.11500 D88 0.01676 0.00000 0.00002 0.00000 0.00002 0.01678 D89 3.14088 -0.00000 -0.00001 0.00000 -0.00001 3.14087 D90 0.00187 0.00000 0.00001 0.00000 0.00001 0.00188 D91 0.00901 -0.00000 -0.00001 0.00000 -0.00000 0.00900 D92 -3.13000 0.00000 0.00001 0.00000 0.00001 -3.12998 D93 3.13922 0.00000 0.00001 -0.00000 0.00001 3.13923 D94 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D95 -0.00497 -0.00000 -0.00001 -0.00000 -0.00001 -0.00498 D96 3.13903 -0.00000 -0.00001 -0.00000 -0.00002 3.13901 D97 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00007 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13925 0.00000 0.00000 0.00000 0.00000 3.13926 D100 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13456 0.00000 0.00000 0.00000 0.00001 3.13457 D102 -0.01707 -0.00000 -0.00000 0.00000 0.00000 -0.01706 D103 -0.00498 0.00000 0.00002 -0.00000 0.00002 -0.00496 D104 3.12658 0.00000 0.00001 -0.00000 0.00001 3.12659 D105 0.03258 0.00000 0.00000 -0.00001 -0.00001 0.03257 D106 -3.13462 -0.00000 0.00000 -0.00001 -0.00000 -3.13462 D107 -3.11111 -0.00000 -0.00001 -0.00001 -0.00002 -3.11113 D108 0.00487 -0.00000 -0.00001 0.00000 -0.00001 0.00486 D109 -3.13945 -0.00000 -0.00002 0.00000 -0.00001 -3.13947 D110 -0.00046 -0.00000 -0.00001 0.00000 -0.00001 -0.00047 D111 0.01228 -0.00000 -0.00001 0.00001 -0.00001 0.01227 D112 -3.13191 0.00000 -0.00000 0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13798 D114 -0.00494 0.00000 0.00001 -0.00001 0.00000 -0.00494 D115 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00628 0.00000 0.00001 -0.00000 0.00001 -0.00627 D118 3.12993 0.00000 0.00001 0.00000 0.00001 3.12994 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00001 0.00001 -0.00296 D121 3.11709 -0.00000 -0.00000 0.00001 0.00001 3.11710 D122 0.00082 0.00000 0.00000 -0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 -0.00000 0.00001 0.00000 -0.01924 D124 -3.13552 0.00000 -0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-8.419314D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064239 6.675671 2 9 0 -1.752077 11.004195 3.035880 3 9 0 2.296299 9.258795 -0.100047 4 8 0 1.182305 8.323091 4.443763 5 7 0 1.088884 11.261538 5.002146 6 7 0 2.345401 11.047015 5.440304 7 7 0 2.230172 12.965978 4.247756 8 7 0 -0.469175 7.321268 6.504808 9 7 0 3.560772 4.031883 12.060193 10 6 0 2.985829 12.095760 4.963067 11 6 0 1.043359 12.403350 4.290524 12 6 0 0.041219 10.303136 5.229381 13 6 0 0.060711 9.131434 4.219259 14 6 0 -1.251237 8.299379 4.378400 15 6 0 -1.236364 7.070972 3.468116 16 6 0 -1.416648 7.872522 5.805720 17 6 0 -2.172768 7.350910 8.051035 18 6 0 -0.872585 7.022494 7.785893 19 6 0 2.813036 4.542582 11.337344 20 6 0 0.073905 6.393684 8.712181 21 6 0 -0.174369 6.353318 10.086972 22 6 0 0.717528 5.746434 10.949455 23 6 0 1.888245 5.170119 10.448225 24 6 0 2.150199 5.213600 9.076958 25 6 0 1.249509 5.820111 8.221406 26 6 0 0.169086 9.642181 2.794997 27 6 0 1.207090 9.216997 1.972974 28 6 0 1.289281 9.684026 0.674065 29 6 0 0.369471 10.570391 0.144981 30 6 0 -0.666693 11.007061 0.957931 31 6 0 -0.744660 10.537911 2.253347 32 1 0 4.037250 12.242218 5.144272 33 1 0 0.133743 12.770106 3.844129 34 1 0 1.064429 7.914937 5.314803 35 1 0 -2.087812 8.945205 4.109632 36 1 0 -2.732583 7.191829 8.956060 37 1 0 -1.064072 6.817165 10.490083 38 1 0 0.522135 5.721140 12.011691 39 1 0 3.056760 4.769704 8.691789 40 1 0 1.444458 5.849708 7.159637 41 1 0 1.945711 8.532835 2.358637 42 1 0 0.472453 10.911561 -0.874138 43 1 0 -1.409205 11.707156 0.604492 44 1 0 -0.910980 10.826156 5.183057 45 1 0 0.174147 9.901052 6.231359 46 1 0 -0.369849 6.454996 3.699058 47 1 0 -2.138617 6.477989 3.608782 48 1 0 -1.178048 7.372882 2.423910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818782 0.000000 3 F 8.625013 5.410158 0.000000 4 O 4.664172 4.216759 4.771030 0.000000 5 N 5.382801 3.464605 5.612593 2.992489 0.000000 6 N 6.163589 4.751044 5.821995 3.125003 1.347902 7 N 7.502789 4.601689 5.714102 4.763700 2.185579 8 N 2.552344 5.219508 7.417949 2.824702 4.495695 9 N 9.330553 12.580848 13.296275 9.059888 10.401643 10 C 7.340850 5.230040 5.844564 4.213716 2.072644 11 C 6.332959 3.368417 5.543933 4.085498 1.346184 12 C 3.972989 2.918706 5.880377 2.416577 1.437975 13 C 3.996038 2.862486 4.865231 1.400640 2.491464 14 C 2.840367 3.060921 5.793270 2.434535 3.826175 15 C 3.749579 3.990367 5.477049 2.893035 5.031984 16 C 1.734581 4.194271 7.112370 2.968585 4.290554 17 C 1.713661 6.218944 9.489611 5.021361 5.935244 18 C 2.539399 6.260198 8.788112 4.133274 5.437472 19 C 8.174915 11.467651 12.382391 8.029508 9.394244 20 C 3.976433 7.537335 9.529074 4.813580 6.204075 21 C 4.692610 8.592888 10.877561 6.129141 7.179268 22 C 6.063018 9.816704 11.701311 7.012789 8.119407 23 C 6.751542 10.110948 11.320328 6.818589 8.210003 24 C 6.280716 9.233276 10.030073 5.663237 7.369399 25 C 4.968438 7.923000 9.064595 4.532109 6.324442 26 C 5.196109 2.367272 3.612935 2.342016 2.887880 27 C 6.352442 3.616700 2.342122 2.627638 3.656502 28 C 7.499000 4.070734 1.339461 4.009266 4.610964 29 C 7.723528 3.611987 2.343712 4.918392 4.958557 30 C 6.809022 2.344342 3.599315 4.772160 4.416162 31 C 5.508456 1.358186 4.052410 3.662860 3.382516 32 H 8.245942 6.284451 6.279697 4.899079 3.110433 33 H 6.276687 2.707033 5.706353 4.608143 2.128162 34 H 4.198886 4.761273 5.713497 0.969121 3.361264 35 H 2.833453 2.346295 6.086063 3.345495 4.031548 36 H 2.447653 7.109435 10.562910 6.080043 6.841022 37 H 4.415197 8.577280 11.375610 6.623595 7.382759 38 H 6.760806 10.660577 12.741932 8.029913 8.952705 39 H 7.103612 9.694488 9.900839 5.846868 7.722041 40 H 4.904710 7.334299 8.065390 3.682705 5.836874 41 H 6.510437 4.498880 2.587481 2.230366 3.894626 42 H 8.747232 4.499484 2.580168 5.956857 5.918884 43 H 7.236537 2.554087 4.496843 5.736534 5.077242 44 H 3.719168 2.312901 6.376084 3.345704 2.054688 45 H 3.612819 3.890804 6.708407 2.588791 2.049057 46 H 4.228107 4.800581 5.422438 2.540383 5.189296 47 H 3.536855 4.578665 6.415354 3.889745 5.936376 48 H 4.640885 3.726990 4.690215 3.248688 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789175 6.651580 0.000000 9 N 9.721735 11.942475 7.610704 0.000000 10 C 1.318245 1.356454 6.091781 10.757596 0.000000 11 C 2.203849 1.314117 5.746162 11.695579 2.078489 12 C 2.430452 3.584108 3.283101 9.918460 3.457622 13 C 3.221833 4.405803 2.963312 9.986796 4.230460 14 C 4.648973 5.823609 2.467779 10.018827 5.719010 15 C 5.703287 6.883008 3.142090 10.299144 6.731291 16 C 4.935985 6.455218 1.300119 8.868125 6.158539 17 C 6.394604 8.085778 2.300854 7.743563 7.659000 18 C 5.661624 7.580931 1.375930 6.846025 6.970920 19 C 8.792122 11.025226 6.468957 1.158634 9.884926 20 C 6.125223 8.232595 2.455166 5.380105 7.419489 21 C 7.069056 9.143606 3.722329 4.820160 8.319669 22 C 7.816449 9.966076 4.862432 3.501066 9.016428 23 C 7.734738 9.966853 5.073008 2.586768 8.902593 24 C 6.876924 9.133836 4.233124 3.505119 8.061421 25 C 6.021298 8.234987 2.855530 4.824519 7.281164 26 C 3.702371 4.172075 4.422297 11.350014 4.319099 27 C 4.082535 4.502909 5.190489 11.583489 4.515733 28 C 5.068547 4.942444 6.532409 12.913183 5.204832 29 C 5.672029 5.102334 7.190795 13.960973 5.690872 30 C 5.400553 4.801264 6.662727 13.776240 5.528770 31 C 4.468149 4.326985 5.338316 12.531535 4.866829 32 H 2.092486 2.143152 6.809895 10.745538 1.076926 33 H 3.226182 2.143897 6.093650 12.474165 3.137063 34 H 3.386230 5.292501 2.029901 8.173746 4.614626 35 H 5.083470 5.901752 3.315725 10.920562 6.032925 36 H 7.280722 8.951975 3.338923 7.695922 8.526005 37 H 7.417304 9.360908 4.060842 5.622474 8.649461 38 H 8.652881 10.755638 5.819696 3.476961 9.817773 39 H 7.105126 9.360106 4.870891 3.484904 8.220674 40 H 5.547954 7.729016 2.501255 5.639036 6.798081 41 H 3.997190 4.827261 4.948768 10.816061 4.534240 42 H 6.587751 5.791719 8.259886 14.972128 6.464700 43 H 6.157754 5.301233 7.411707 14.657543 6.201977 44 H 3.273985 3.914137 3.771798 10.651465 4.104317 45 H 2.579408 4.189952 2.672812 8.938214 3.785613 46 H 5.611698 7.032358 2.938116 9.551431 6.684049 47 H 6.658595 7.847841 3.447481 10.482978 7.723560 48 H 5.917143 6.798905 4.142330 11.246183 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509310 0.000000 13 C 3.417032 1.547130 0.000000 14 C 4.702709 2.531729 1.561682 0.000000 15 C 5.857281 3.896300 2.547964 1.528993 0.000000 16 C 5.373626 2.892304 2.506852 1.498936 2.477777 17 C 7.071921 4.645332 4.779247 3.903468 4.685976 18 C 6.696421 4.258333 4.247299 3.658527 4.333346 19 C 10.704257 8.841615 8.905054 8.891498 9.204084 20 C 7.523760 5.235912 5.261349 4.916231 5.447544 21 C 8.466673 6.264481 6.496402 6.126548 6.741818 22 C 9.421362 7.344397 7.562088 7.319312 7.844905 23 C 9.536810 7.549550 7.604730 7.516076 7.880251 24 C 8.707902 6.719748 6.581233 6.570255 6.810121 25 C 7.670291 5.523557 5.328722 5.212407 5.507993 26 C 3.259603 2.525754 1.516947 2.515472 3.006574 27 C 3.943436 3.625347 2.523352 3.559701 3.579294 28 C 4.531443 4.763598 3.792512 4.700381 4.584065 29 C 4.582509 5.101990 4.331936 5.070111 5.086046 30 C 3.997509 4.386563 3.831887 4.401459 4.703015 31 C 3.290435 3.086990 2.547864 3.127859 3.706360 32 H 3.117407 4.442470 5.132785 6.640830 7.573789 33 H 1.077581 2.830800 3.658687 4.710735 5.873560 34 H 4.603851 2.599567 1.920295 2.527243 3.068579 35 H 4.668589 2.762352 2.159364 1.090498 2.156213 36 H 7.948894 5.591274 5.831110 4.937208 5.689535 37 H 8.607047 6.406922 6.778216 6.291634 7.028665 38 H 10.224481 8.199127 8.518510 8.249805 8.826496 39 H 9.038665 7.190314 6.928529 7.044343 7.142374 40 H 7.165396 5.052522 4.618474 4.582896 4.722882 41 H 4.418972 3.873271 2.715412 3.788723 3.673362 42 H 5.406025 6.148910 5.411200 6.114226 6.043620 43 H 4.481807 5.046247 4.675632 5.087267 5.452010 44 H 2.665258 1.087373 2.178342 2.673547 4.141051 45 H 3.283880 1.087796 2.157249 2.833819 4.199334 46 H 6.142467 4.161615 2.760310 2.154088 1.087938 47 H 6.760151 4.691457 3.500071 2.167306 1.088796 48 H 5.807280 4.235997 2.801840 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222529 1.366980 0.000000 19 C 7.718652 6.598847 5.687405 0.000000 20 C 3.585557 2.530007 1.466034 4.221481 0.000000 21 C 4.709602 3.022222 2.496050 3.710362 1.397612 22 C 5.960953 4.396475 3.763630 2.447626 2.416315 23 C 6.306992 5.195594 4.259283 1.428137 2.793348 24 C 5.522070 4.930381 3.751823 2.449278 2.415918 25 C 4.142019 3.752913 2.477636 3.712920 1.397101 26 C 3.835452 6.193556 5.732092 10.294079 6.750914 27 C 4.835448 7.200594 6.552169 10.588704 7.394059 28 C 6.077622 8.476374 7.895284 11.935737 8.770108 29 C 6.520175 8.906948 8.515504 12.945056 9.535677 30 C 5.821411 8.120827 7.908238 12.713388 9.053183 31 C 4.491684 6.768284 6.556187 11.450772 7.717590 32 H 7.019740 8.422499 7.637418 9.956768 7.914759 33 H 5.498898 7.237800 7.041679 11.446355 8.022485 34 H 2.529534 4.276043 3.264164 7.120492 3.851951 35 H 2.116088 4.252488 4.323019 9.779634 5.689177 36 H 3.481331 1.075996 2.203986 6.591123 2.927949 37 H 4.814701 2.731858 2.718726 4.574226 2.152966 38 H 6.848459 5.060183 4.636392 2.663075 3.397056 39 H 6.161838 5.866955 4.619033 2.666449 3.396344 40 H 3.756433 4.016531 2.671388 4.586374 2.141195 41 H 4.860438 7.124761 6.299129 9.863648 6.960398 42 H 7.577926 9.966652 9.588019 13.970059 10.605072 43 H 6.461985 8.660884 8.591073 13.577649 9.806488 44 H 3.060615 4.679182 4.609129 9.551275 5.750784 45 H 2.612801 3.914391 3.434868 7.857991 4.297226 46 H 2.746487 4.795089 4.156563 8.493027 5.033098 47 H 2.700463 4.527336 4.398589 9.380584 5.563007 48 H 3.426837 5.714410 5.382094 10.168021 6.486028 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405169 1.397837 0.000000 24 C 2.778975 2.417168 1.396741 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006714 9.053884 9.029216 7.937265 6.724689 27 C 8.714703 9.636477 9.416533 8.208730 7.112210 28 C 10.091516 11.018856 10.782779 9.556909 8.479020 29 C 10.813077 11.837582 11.731430 10.566287 9.411071 30 C 10.258611 11.376327 11.430804 10.364250 9.128765 31 C 8.899536 10.035863 10.144034 9.126345 7.864609 32 H 8.766251 9.322870 9.097512 8.272149 7.647464 33 H 8.957857 10.007919 10.220185 9.410069 8.289024 34 H 5.171738 6.047483 5.879177 4.757093 3.587602 35 H 6.790268 8.055138 8.380816 7.520635 6.149034 36 H 2.920020 4.238638 5.259840 5.269683 4.275322 37 H 1.081306 2.128752 3.380929 3.860036 3.390232 38 H 2.142268 1.080353 2.148093 3.394237 3.860716 39 H 3.859347 3.394564 2.147284 1.080394 2.142608 40 H 3.382826 3.860287 3.387271 2.139819 1.079923 41 H 8.304950 9.114528 8.760856 7.496331 6.497355 42 H 11.888730 12.904881 12.773588 11.589043 10.452540 43 H 10.959280 12.127302 12.268053 11.252480 9.987163 44 H 6.678118 7.855378 8.218785 7.485591 6.241776 45 H 5.251060 6.310035 6.565198 5.828758 4.665916 46 H 6.391713 7.365643 7.231954 6.067414 4.845310 47 H 6.770580 7.910640 8.043888 7.063538 5.760946 48 H 7.795473 8.883887 8.868143 7.746146 6.474186 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423806 1.382614 0.000000 30 C 2.436440 2.783111 2.378410 1.387518 0.000000 31 C 1.389478 2.373342 2.712962 2.384858 1.379957 32 H 5.219385 5.217173 5.837674 6.421878 6.417020 33 H 3.299370 4.156667 4.572577 4.310221 3.475509 34 H 3.183462 3.589364 4.971588 5.853329 5.616080 35 H 2.703262 3.936440 4.873780 4.939426 4.025425 36 H 7.237582 8.269572 9.538232 9.933405 9.099119 37 H 8.289496 9.135564 10.493397 11.097878 10.419936 38 H 10.022307 10.652043 12.034730 12.820192 12.310153 39 H 8.176297 8.266932 9.568617 10.673210 10.610433 40 H 5.921106 6.188413 7.535829 8.523253 8.337650 41 H 2.139499 1.078135 2.143344 3.396533 3.861143 42 H 3.894344 3.393713 2.137986 1.079633 2.159456 43 H 3.399035 3.862465 3.373384 2.160341 1.079989 44 H 2.875964 4.168963 5.145544 5.204535 4.236047 45 H 3.446102 4.434946 5.672226 6.126187 5.453376 46 H 3.356475 3.618668 4.725456 5.487671 5.321953 47 H 3.999980 4.622963 5.535496 5.919136 5.450326 48 H 2.664994 3.048441 3.806712 4.220474 3.951941 31 32 33 34 35 31 C 0.000000 32 H 5.841983 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418745 5.252818 5.157687 0.000000 35 H 2.790442 7.032578 4.431215 3.528529 0.000000 36 H 7.750772 9.266433 8.091035 5.310267 5.194028 37 H 9.043772 9.166917 9.002277 5.702556 6.803438 38 H 10.955881 10.101580 10.795733 7.067895 8.924626 39 H 9.443333 8.329747 9.800524 5.026520 8.055904 40 H 7.130439 7.186685 7.784759 2.795175 5.600140 41 H 3.357009 5.088597 4.841940 3.146009 4.416485 42 H 3.376705 7.120372 5.082416 6.901680 5.937969 43 H 2.127787 7.110539 3.742432 6.533515 4.513855 44 H 2.948551 5.147010 2.581302 3.520625 2.464782 45 H 4.132116 4.646114 3.732556 2.361637 3.245278 46 H 4.347500 7.416407 6.336818 2.607530 3.053049 47 H 4.501476 8.586349 6.694008 3.903182 2.518052 48 H 3.199114 7.636107 5.733049 3.698620 2.478211 36 37 38 39 40 36 H 0.000000 37 H 2.297287 0.000000 38 H 4.700318 2.456137 0.000000 39 H 6.281163 4.940365 4.283842 0.000000 40 H 4.740895 4.280253 4.940611 2.472532 0.000000 41 H 8.198214 8.838707 10.154489 7.450127 5.522682 42 H 10.988242 12.176638 13.891995 11.657959 9.545087 43 H 9.585833 11.034312 13.026383 11.553244 9.242457 44 H 5.546361 6.652817 8.645533 8.045792 5.849785 45 H 4.817983 5.401877 7.141778 6.379177 4.346121 46 H 5.810464 6.836017 8.392499 6.285636 3.953946 47 H 5.427315 6.972948 8.846542 7.466401 5.083477 48 H 6.717018 8.086097 9.876457 7.999777 5.623585 41 42 43 44 45 41 H 0.000000 42 H 4.275472 0.000000 43 H 4.940526 2.521895 0.000000 44 H 4.625728 6.213759 4.689099 0.000000 45 H 4.473079 7.183189 6.118059 1.769818 0.000000 46 H 3.387619 6.440852 6.183994 4.647808 4.310891 47 H 4.739935 6.824281 6.074700 4.784557 4.893275 48 H 3.332810 5.111118 4.706341 4.428241 4.766208 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766834 1.768458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395158 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3124181708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2726155651 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000000 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001826 -0.000001530 2 9 0.000000018 0.000000254 -0.000001225 3 9 0.000002654 0.000001653 0.000001077 4 8 0.000000128 0.000000047 0.000002225 5 7 -0.000002678 0.000002507 0.000001298 6 7 0.000000018 -0.000000187 0.000002201 7 7 -0.000003739 0.000001253 0.000002277 8 7 0.000000332 0.000000280 -0.000000286 9 7 -0.000001737 -0.000000016 0.000001207 10 6 -0.000002605 0.000000780 0.000001109 11 6 0.000001529 0.000000137 -0.000000733 12 6 0.000000020 -0.000000508 0.000000418 13 6 -0.000000913 -0.000000217 -0.000001174 14 6 0.000000746 0.000000485 -0.000000758 15 6 0.000001096 0.000000330 -0.000000994 16 6 0.000000273 -0.000001616 -0.000001819 17 6 -0.000000894 -0.000000973 -0.000002021 18 6 -0.000000894 -0.000002095 0.000000131 19 6 0.000000116 0.000001050 0.000000292 20 6 -0.000000260 -0.000000672 -0.000001359 21 6 -0.000001350 -0.000000951 -0.000000625 22 6 -0.000001641 -0.000000536 -0.000000119 23 6 -0.000001170 -0.000000544 0.000000251 24 6 -0.000000575 0.000000213 0.000000550 25 6 -0.000000917 0.000000712 0.000000681 26 6 0.000001153 -0.000000117 0.000000262 27 6 0.000001201 0.000001181 0.000001005 28 6 0.000000932 0.000001703 0.000000363 29 6 0.000001955 0.000000755 0.000000980 30 6 0.000001305 -0.000000114 0.000000420 31 6 0.000000379 -0.000000460 -0.000001976 32 1 -0.000000600 0.000001828 0.000002646 33 1 -0.000001056 0.000000325 0.000000955 34 1 0.000000686 0.000000820 -0.000001561 35 1 0.000001094 -0.000001553 -0.000000862 36 1 -0.000001131 -0.000001799 -0.000001491 37 1 -0.000001901 -0.000001278 -0.000000710 38 1 -0.000002019 -0.000000943 0.000000234 39 1 0.000000579 0.000000466 0.000000511 40 1 0.000000652 0.000000117 -0.000000469 41 1 0.000002082 0.000000678 0.000000981 42 1 0.000001870 0.000001029 0.000000313 43 1 0.000000776 0.000000137 -0.000000449 44 1 -0.000000938 -0.000000242 0.000000007 45 1 -0.000000709 -0.000000473 0.000000502 46 1 0.000002386 -0.000000473 -0.000000325 47 1 0.000001616 -0.000001021 -0.000001411 48 1 0.000002126 -0.000000126 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003739 RMS 0.000001202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002396 RMS 0.000000440 Search for a local minimum. Step number 116 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 DE= -7.10D-10 DEPred=-8.42D-10 R= 8.44D-01 Trust test= 8.44D-01 RLast= 2.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00031 0.00204 0.00290 0.00330 0.00485 Eigenvalues --- 0.00529 0.00779 0.00820 0.01096 0.01429 Eigenvalues --- 0.01534 0.01756 0.01797 0.01921 0.02006 Eigenvalues --- 0.02059 0.02115 0.02137 0.02154 0.02172 Eigenvalues --- 0.02197 0.02222 0.02237 0.02250 0.02280 Eigenvalues --- 0.02291 0.02345 0.02416 0.02442 0.02504 Eigenvalues --- 0.02633 0.03305 0.03637 0.04319 0.04452 Eigenvalues --- 0.04650 0.04969 0.05064 0.05282 0.05523 Eigenvalues --- 0.05566 0.05628 0.05674 0.06093 0.06882 Eigenvalues --- 0.07475 0.07968 0.08466 0.09209 0.10502 Eigenvalues --- 0.11648 0.13387 0.13710 0.14222 0.14754 Eigenvalues --- 0.14795 0.15134 0.15597 0.15782 0.15818 Eigenvalues --- 0.15862 0.15952 0.16002 0.16070 0.16656 Eigenvalues --- 0.16764 0.17143 0.18493 0.20008 0.20961 Eigenvalues --- 0.21144 0.21706 0.22134 0.22283 0.22575 Eigenvalues --- 0.23097 0.23217 0.23395 0.24286 0.24687 Eigenvalues --- 0.25082 0.25179 0.25747 0.26693 0.27310 Eigenvalues --- 0.27429 0.28128 0.28476 0.29199 0.30829 Eigenvalues --- 0.32121 0.33126 0.34377 0.34937 0.36615 Eigenvalues --- 0.37029 0.37752 0.39661 0.40245 0.40841 Eigenvalues --- 0.42175 0.42883 0.43485 0.44089 0.44345 Eigenvalues --- 0.45407 0.46047 0.46349 0.46756 0.47362 Eigenvalues --- 0.47912 0.48239 0.48460 0.49283 0.49662 Eigenvalues --- 0.49758 0.50570 0.51132 0.51382 0.51513 Eigenvalues --- 0.53399 0.53635 0.54484 0.55279 0.58051 Eigenvalues --- 0.59813 0.60647 0.61651 0.61926 0.62162 Eigenvalues --- 0.64082 0.64676 0.65400 0.66867 0.68199 Eigenvalues --- 0.74148 0.78003 1.36901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.55905834D-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= 3.12089805D-04 Quartic linear search produced a step of -0.14143. Iteration 1 RMS(Cart)= 0.00018979 RMS(Int)= 0.00000001 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 3.27788 -0.00000 -0.00000 -0.00002 -0.00002 3.27787 R2 3.23835 -0.00000 -0.00000 -0.00003 -0.00003 3.23832 R3 2.56660 0.00000 -0.00000 -0.00001 -0.00001 2.56659 R4 2.53121 0.00000 0.00000 -0.00004 -0.00004 2.53117 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00003 -0.00003 1.83134 R7 2.54716 0.00000 0.00000 0.00005 0.00005 2.54722 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00004 0.00004 2.71742 R10 2.49112 0.00000 -0.00000 -0.00000 -0.00001 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00001 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00001 -0.00001 2.48331 R13 2.45687 0.00000 -0.00000 0.00004 0.00004 2.45691 R14 2.60013 0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03509 R17 2.03633 -0.00000 -0.00000 -0.00000 -0.00001 2.03633 R18 2.92365 0.00000 -0.00000 -0.00005 -0.00005 2.92360 R19 2.05484 0.00000 -0.00000 0.00001 0.00001 2.05485 R20 2.05564 0.00000 -0.00000 0.00001 0.00001 2.05565 R21 2.95115 -0.00000 -0.00000 0.00005 0.00005 2.95120 R22 2.86661 0.00000 -0.00000 0.00004 0.00004 2.86665 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88937 R24 2.83258 0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00001 0.00001 2.06076 R26 2.05590 0.00000 0.00000 0.00001 0.00001 2.05591 R27 2.05753 0.00000 0.00000 0.00002 0.00002 2.05755 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 -0.00000 -0.00003 -0.00003 2.58319 R30 2.03334 0.00000 -0.00000 -0.00002 -0.00002 2.03332 R31 2.77040 -0.00000 -0.00000 -0.00003 -0.00003 2.77037 R32 2.69879 0.00000 0.00000 -0.00002 -0.00001 2.69877 R33 2.64110 0.00000 0.00000 -0.00001 -0.00001 2.64109 R34 2.64014 -0.00000 0.00000 -0.00002 -0.00002 2.64012 R35 2.61006 0.00000 -0.00000 0.00001 0.00001 2.61007 R36 2.04337 0.00000 0.00000 -0.00001 -0.00001 2.04336 R37 2.64153 0.00000 -0.00000 0.00001 0.00001 2.64154 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00001 2.63946 R40 2.61238 0.00000 0.00000 -0.00002 -0.00002 2.61236 R41 2.04165 0.00000 0.00000 0.00001 0.00001 2.04166 R42 2.04076 0.00000 0.00000 0.00001 0.00001 2.04076 R43 2.62798 -0.00000 0.00000 0.00002 0.00002 2.62801 R44 2.62573 0.00000 0.00000 0.00003 0.00003 2.62576 R45 2.61304 0.00000 0.00000 -0.00004 -0.00004 2.61301 R46 2.03738 0.00000 0.00000 0.00001 0.00001 2.03739 R47 2.61276 -0.00000 0.00000 -0.00002 -0.00002 2.61274 R48 2.62203 -0.00000 0.00000 -0.00002 -0.00002 2.62201 R49 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 0.00004 0.00004 2.60778 R51 2.04088 0.00000 -0.00000 0.00001 0.00001 2.04089 A1 1.56068 0.00000 0.00000 0.00002 0.00002 1.56069 A2 1.86474 0.00000 0.00000 -0.00001 -0.00001 1.86473 A3 1.91596 0.00000 -0.00000 -0.00003 -0.00003 1.91593 A4 2.11967 -0.00000 -0.00000 0.00001 0.00001 2.11968 A5 2.24491 0.00000 0.00000 0.00003 0.00003 2.24494 A6 1.78092 -0.00000 -0.00000 0.00003 0.00003 1.78095 A7 1.78368 0.00000 -0.00000 0.00003 0.00003 1.78371 A8 1.95956 0.00000 -0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 -0.00000 -0.00003 -0.00003 2.01598 A10 2.11951 -0.00000 0.00000 0.00001 0.00001 2.11952 A11 2.14763 -0.00000 -0.00000 0.00002 0.00002 2.14765 A12 1.92816 0.00000 0.00000 0.00001 0.00001 1.92817 A13 2.13674 -0.00000 0.00000 -0.00002 -0.00002 2.13672 A14 2.21824 -0.00000 -0.00000 0.00001 0.00001 2.21826 A15 1.97405 0.00000 -0.00000 0.00003 0.00002 1.97407 A16 1.88671 -0.00000 -0.00000 -0.00002 -0.00002 1.88669 A17 1.87851 -0.00000 -0.00000 -0.00003 -0.00004 1.87848 A18 1.92569 0.00000 0.00000 0.00007 0.00007 1.92577 A19 1.89644 -0.00000 -0.00000 -0.00003 -0.00003 1.89641 A20 1.90079 0.00000 0.00000 -0.00002 -0.00002 1.90077 A21 1.92039 -0.00000 -0.00000 0.00000 0.00000 1.92039 A22 1.92719 0.00000 -0.00000 -0.00003 -0.00003 1.92716 A23 1.86251 -0.00000 -0.00000 0.00004 0.00004 1.86256 A24 1.90328 -0.00000 0.00000 -0.00002 -0.00001 1.90326 A25 1.93790 0.00000 0.00000 -0.00001 -0.00000 1.93790 A26 1.91249 0.00000 -0.00000 0.00000 0.00000 1.91249 A27 1.93822 -0.00000 0.00000 0.00002 0.00002 1.93824 A28 1.91927 0.00000 0.00000 -0.00004 -0.00004 1.91924 A29 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A30 1.91685 -0.00000 -0.00000 -0.00001 -0.00002 1.91684 A31 1.91403 0.00000 0.00000 0.00003 0.00003 1.91406 A32 1.89514 0.00000 -0.00000 0.00003 0.00003 1.89516 A33 1.91373 -0.00000 0.00000 -0.00002 -0.00002 1.91371 A34 1.93112 -0.00000 0.00000 -0.00001 -0.00001 1.93111 A35 1.92708 -0.00000 0.00000 -0.00004 -0.00004 1.92704 A36 1.90100 0.00000 -0.00000 0.00001 0.00001 1.90100 A37 1.89441 0.00000 -0.00000 0.00005 0.00005 1.89445 A38 1.89587 0.00000 -0.00000 0.00002 0.00002 1.89589 A39 1.98504 -0.00000 0.00000 -0.00003 -0.00002 1.98501 A40 2.14217 -0.00000 -0.00000 0.00005 0.00005 2.14221 A41 2.15597 0.00000 0.00000 -0.00002 -0.00002 2.15595 A42 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 -0.00000 -0.00002 -0.00002 2.11095 A44 2.24270 -0.00000 0.00000 0.00002 0.00002 2.24272 A45 1.99028 -0.00000 0.00000 0.00000 0.00001 1.99028 A46 2.08533 -0.00000 -0.00000 -0.00006 -0.00006 2.08527 A47 2.20752 0.00000 -0.00000 0.00006 0.00006 2.20757 A48 2.11673 0.00000 -0.00000 0.00003 0.00003 2.11676 A49 2.09139 -0.00000 0.00000 -0.00003 -0.00003 2.09136 A50 2.07506 -0.00000 -0.00000 0.00001 0.00001 2.07507 A51 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00002 0.00002 2.09498 A53 2.07946 -0.00000 -0.00000 -0.00002 -0.00002 2.07944 A54 2.09217 -0.00000 0.00000 -0.00001 -0.00001 2.09216 A55 2.10305 0.00000 -0.00000 0.00001 0.00001 2.10306 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 0.00000 -0.00000 0.00003 0.00003 2.09472 A58 2.09838 -0.00000 0.00000 -0.00003 -0.00003 2.09836 A59 2.09010 -0.00000 -0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 -0.00000 -0.00001 -0.00001 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08815 A62 2.10172 -0.00000 -0.00000 0.00001 0.00001 2.10172 A63 2.10709 0.00000 -0.00000 0.00001 0.00001 2.10711 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 -0.00000 -0.00001 -0.00001 2.09772 A66 2.10060 -0.00000 -0.00000 -0.00001 -0.00002 2.10059 A67 2.13658 0.00000 0.00000 0.00001 0.00001 2.13658 A68 2.04600 -0.00000 -0.00000 0.00001 0.00001 2.04601 A69 2.09019 -0.00000 -0.00000 0.00002 0.00002 2.09021 A70 2.08740 0.00000 -0.00000 -0.00002 -0.00002 2.08738 A71 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 -0.00000 -0.00000 -0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00001 0.00001 2.07434 A74 2.13701 0.00000 -0.00000 -0.00001 -0.00001 2.13700 A75 2.06503 0.00000 0.00000 0.00002 0.00002 2.06505 A76 2.09480 0.00000 -0.00000 0.00001 0.00001 2.09481 A77 2.12333 -0.00000 0.00000 -0.00003 -0.00003 2.12330 A78 2.07739 0.00000 0.00000 0.00002 0.00002 2.07741 A79 2.12432 -0.00000 0.00000 -0.00001 -0.00001 2.12431 A80 2.08146 -0.00000 -0.00000 -0.00000 -0.00000 2.08145 A81 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 A82 2.05562 -0.00000 -0.00000 0.00003 0.00003 2.05565 A83 2.15071 0.00000 0.00000 -0.00005 -0.00005 2.15066 A84 3.14440 0.00000 0.00000 0.00008 0.00008 3.14449 A85 3.14250 0.00000 -0.00000 0.00007 0.00006 3.14256 D1 -0.00064 -0.00000 -0.00000 0.00002 0.00002 -0.00062 D2 3.13545 0.00000 0.00000 -0.00010 -0.00010 3.13535 D3 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 -0.00000 -0.00000 -0.00003 -0.00003 -3.10946 D5 1.14840 -0.00000 -0.00000 0.00001 0.00001 1.14841 D6 -0.95343 0.00000 -0.00001 0.00005 0.00004 -0.95338 D7 -3.03072 0.00000 -0.00000 0.00003 0.00003 -3.03069 D8 0.00643 0.00000 0.00000 -0.00001 -0.00000 0.00643 D9 3.07643 0.00000 -0.00001 0.00002 0.00002 3.07644 D10 -0.00873 -0.00000 -0.00000 -0.00002 -0.00002 -0.00875 D11 -3.14111 0.00000 0.00000 0.00006 0.00007 -3.14104 D12 -3.07212 -0.00000 0.00001 -0.00005 -0.00004 -3.07216 D13 0.07868 0.00000 0.00001 0.00003 0.00004 0.07873 D14 -1.41111 0.00000 0.00000 -0.00020 -0.00020 -1.41131 D15 2.73451 -0.00000 -0.00000 -0.00030 -0.00030 2.73421 D16 0.68392 0.00000 0.00000 -0.00024 -0.00024 0.68367 D17 1.64421 0.00000 -0.00001 -0.00017 -0.00017 1.64403 D18 -0.49336 -0.00000 -0.00001 -0.00026 -0.00027 -0.49363 D19 -2.54395 -0.00000 -0.00001 -0.00021 -0.00022 -2.54417 D20 -0.00235 0.00000 -0.00000 0.00003 0.00003 -0.00232 D21 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00264 -0.00000 -0.00000 -0.00004 -0.00004 -0.00268 D23 -3.13572 -0.00000 -0.00000 -0.00001 -0.00001 -3.13573 D24 0.00667 0.00000 0.00000 0.00003 0.00003 0.00670 D25 3.13851 -0.00000 -0.00000 -0.00005 -0.00006 3.13846 D26 -0.00522 0.00000 0.00000 -0.00004 -0.00004 -0.00525 D27 -3.14126 0.00000 -0.00000 0.00009 0.00008 -3.14117 D28 0.01034 -0.00000 -0.00000 0.00004 0.00003 0.01037 D29 3.14081 -0.00000 0.00000 0.00006 0.00006 3.14087 D30 1.20656 -0.00000 -0.00000 0.00004 0.00004 1.20660 D31 -2.96043 -0.00000 -0.00000 0.00000 0.00000 -2.96043 D32 -0.85144 0.00000 -0.00000 -0.00001 -0.00001 -0.85145 D33 -2.96093 0.00000 -0.00000 0.00009 0.00009 -2.96085 D34 -0.84474 -0.00000 -0.00000 0.00005 0.00005 -0.84469 D35 1.26425 0.00000 -0.00000 0.00004 0.00004 1.26429 D36 -0.87819 0.00000 -0.00000 0.00009 0.00009 -0.87810 D37 1.23801 -0.00000 -0.00000 0.00005 0.00005 1.23806 D38 -2.93619 0.00000 -0.00000 0.00004 0.00004 -2.93615 D39 -0.96035 0.00000 0.00000 0.00010 0.00011 -0.96024 D40 1.16495 -0.00000 0.00000 0.00007 0.00007 1.16503 D41 -3.05617 0.00000 0.00000 0.00007 0.00007 -3.05610 D42 -3.07240 0.00000 0.00000 0.00012 0.00013 -3.07227 D43 -0.94709 0.00000 0.00000 0.00009 0.00010 -0.94700 D44 1.11497 0.00000 0.00000 0.00009 0.00009 1.11506 D45 1.08632 -0.00000 0.00000 0.00014 0.00014 1.08646 D46 -3.07156 -0.00000 0.00000 0.00011 0.00011 -3.07145 D47 -1.00950 -0.00000 0.00000 0.00010 0.00010 -1.00940 D48 0.06411 -0.00000 -0.00000 -0.00014 -0.00014 0.06397 D49 -3.07966 -0.00000 0.00000 -0.00010 -0.00010 -3.07976 D50 2.15692 -0.00000 -0.00000 -0.00011 -0.00011 2.15680 D51 -0.98685 -0.00000 0.00000 -0.00007 -0.00007 -0.98692 D52 -2.02272 0.00000 0.00000 -0.00013 -0.00013 -2.02286 D53 1.11669 0.00000 0.00000 -0.00009 -0.00009 1.11660 D54 1.01116 0.00000 -0.00000 0.00002 0.00001 1.01117 D55 3.10836 -0.00000 -0.00000 0.00001 0.00000 3.10836 D56 -1.07536 0.00000 -0.00000 -0.00000 -0.00000 -1.07536 D57 -1.11556 -0.00000 -0.00000 0.00006 0.00006 -1.11550 D58 0.98164 -0.00000 -0.00000 0.00005 0.00005 0.98169 D59 3.08111 -0.00000 -0.00000 0.00004 0.00004 3.08115 D60 3.08634 0.00000 -0.00000 0.00001 0.00001 3.08635 D61 -1.09965 0.00000 -0.00000 0.00001 0.00000 -1.09964 D62 0.99982 0.00000 -0.00000 -0.00000 -0.00000 0.99982 D63 2.30278 0.00000 -0.00000 -0.00015 -0.00016 2.30262 D64 -0.84485 0.00000 0.00000 -0.00029 -0.00029 -0.84514 D65 -1.84242 -0.00000 -0.00000 -0.00017 -0.00017 -1.84259 D66 1.29313 0.00000 0.00000 -0.00030 -0.00030 1.29283 D67 0.25041 -0.00000 -0.00001 -0.00012 -0.00012 0.25029 D68 -2.89723 0.00000 -0.00000 -0.00025 -0.00025 -2.89748 D69 -0.01062 0.00000 0.00000 -0.00002 -0.00002 -0.01064 D70 -3.14018 0.00000 -0.00000 -0.00004 -0.00005 -3.14022 D71 3.10262 0.00000 0.00000 0.00001 0.00001 3.10263 D72 -0.02694 -0.00000 -0.00000 -0.00002 -0.00002 -0.02696 D73 2.88012 -0.00000 0.00000 0.00003 0.00003 2.88016 D74 -0.26208 -0.00000 -0.00000 0.00006 0.00006 -0.26202 D75 -0.27410 0.00000 0.00000 0.00006 0.00006 -0.27404 D76 2.86688 0.00000 0.00000 0.00009 0.00009 2.86697 D77 3.13005 0.00000 0.00000 0.00012 0.00012 3.13017 D78 -0.03216 -0.00000 0.00000 0.00008 0.00008 -0.03208 D79 -0.01094 0.00000 0.00000 0.00009 0.00010 -0.01084 D80 3.11004 -0.00000 0.00001 0.00005 0.00006 3.11010 D81 -3.13320 0.00000 -0.00000 -0.00008 -0.00008 -3.13328 D82 0.00074 -0.00000 -0.00000 -0.00009 -0.00009 0.00065 D83 0.00780 0.00000 -0.00000 -0.00006 -0.00006 0.00774 D84 -3.14145 -0.00000 -0.00000 -0.00006 -0.00007 -3.14151 D85 0.00616 -0.00000 -0.00000 -0.00007 -0.00007 0.00609 D86 3.13794 -0.00000 -0.00000 -0.00005 -0.00005 3.13789 D87 -3.11500 0.00000 -0.00000 -0.00003 -0.00003 -3.11503 D88 0.01678 0.00000 -0.00000 -0.00001 -0.00001 0.01677 D89 3.14087 -0.00000 0.00000 0.00001 0.00001 3.14088 D90 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D91 0.00900 -0.00000 0.00000 -0.00001 -0.00001 0.00899 D92 -3.12998 -0.00000 -0.00000 -0.00002 -0.00002 -3.13000 D93 3.13923 0.00000 -0.00000 0.00003 0.00003 3.13926 D94 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D95 -0.00498 0.00000 0.00000 0.00004 0.00004 -0.00494 D96 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D97 0.00007 -0.00000 0.00000 -0.00001 -0.00001 0.00007 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13926 -0.00000 -0.00000 0.00002 0.00002 3.13927 D100 0.00540 0.00000 -0.00000 0.00003 0.00003 0.00543 D101 3.13457 0.00000 -0.00000 -0.00003 -0.00003 3.13454 D102 -0.01706 0.00000 -0.00000 0.00003 0.00003 -0.01703 D103 -0.00496 0.00000 -0.00000 -0.00007 -0.00007 -0.00503 D104 3.12659 0.00000 -0.00000 -0.00001 -0.00001 3.12659 D105 0.03257 0.00000 0.00000 0.00001 0.00001 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00001 -0.00001 -3.13463 D107 -3.11113 0.00000 0.00000 0.00005 0.00005 -3.11108 D108 0.00486 -0.00000 0.00000 0.00003 0.00004 0.00489 D109 -3.13947 -0.00000 0.00000 0.00012 0.00012 -3.13935 D110 -0.00047 0.00000 0.00000 0.00003 0.00004 -0.00043 D111 0.01227 -0.00000 0.00000 0.00005 0.00005 0.01232 D112 -3.13192 0.00000 0.00000 -0.00003 -0.00003 -3.13195 D113 -3.13798 0.00000 -0.00000 -0.00004 -0.00004 -3.13802 D114 -0.00494 0.00000 -0.00000 -0.00005 -0.00005 -0.00499 D115 0.00621 -0.00000 0.00000 0.00004 0.00004 0.00625 D116 3.13925 0.00000 0.00000 0.00003 0.00003 3.13928 D117 -0.00627 0.00000 -0.00000 -0.00007 -0.00008 -0.00634 D118 3.12994 -0.00000 -0.00000 -0.00003 -0.00003 3.12991 D119 -3.13916 -0.00000 -0.00000 -0.00007 -0.00007 -3.13923 D120 -0.00296 -0.00000 -0.00000 -0.00002 -0.00002 -0.00298 D121 3.11710 -0.00000 -0.00000 0.00002 0.00002 3.11712 D122 0.00082 0.00000 -0.00000 0.00004 0.00004 0.00086 D123 -0.01924 -0.00000 -0.00000 -0.00002 -0.00002 -0.01926 D124 -3.13552 0.00000 0.00000 -0.00001 -0.00001 -3.13553 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000769 0.000006 NO RMS Displacement 0.000190 0.000004 NO Predicted change in Energy=-3.127195D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904951 8.064614 6.675797 2 9 0 -1.752207 11.004055 3.035747 3 9 0 2.296446 9.258837 -0.099941 4 8 0 1.182304 8.323089 4.443829 5 7 0 1.088839 11.261586 5.002150 6 7 0 2.345328 11.047214 5.440547 7 7 0 2.230156 12.966020 4.247781 8 7 0 -0.469266 7.321226 6.504854 9 7 0 3.560921 4.031824 12.059860 10 6 0 2.985779 12.095935 4.963296 11 6 0 1.043379 12.403314 4.290387 12 6 0 0.041190 10.303130 5.229356 13 6 0 0.060724 9.131438 4.219268 14 6 0 -1.251236 8.299356 4.378416 15 6 0 -1.236287 7.070831 3.468298 16 6 0 -1.416675 7.872662 5.805781 17 6 0 -2.172795 7.351184 8.051132 18 6 0 -0.872689 7.022555 7.785958 19 6 0 2.813174 4.542545 11.337039 20 6 0 0.073790 6.393656 8.712173 21 6 0 -0.174368 6.353291 10.086977 22 6 0 0.717622 5.746430 10.949392 23 6 0 1.888272 5.170072 10.448042 24 6 0 2.150060 5.213487 9.076738 25 6 0 1.249301 5.820011 8.221286 26 6 0 0.169096 9.642183 2.794984 27 6 0 1.207213 9.217111 1.973023 28 6 0 1.289414 9.684071 0.674112 29 6 0 0.369533 10.570298 0.144951 30 6 0 -0.666688 11.006939 0.957830 31 6 0 -0.744720 10.537829 2.253277 32 1 0 4.037157 12.242482 5.144664 33 1 0 0.133801 12.769980 3.843846 34 1 0 1.064378 7.914948 5.314851 35 1 0 -2.087797 8.945165 4.109533 36 1 0 -2.732616 7.192235 8.956164 37 1 0 -1.064019 6.817139 10.490183 38 1 0 0.522348 5.721172 12.011650 39 1 0 3.056566 4.769547 8.691478 40 1 0 1.444127 5.849555 7.159490 41 1 0 1.945879 8.533025 2.358755 42 1 0 0.472492 10.911412 -0.874190 43 1 0 -1.409236 11.706959 0.604306 44 1 0 -0.911020 10.826153 5.183101 45 1 0 0.174164 9.901035 6.231331 46 1 0 -0.369777 6.454902 3.699406 47 1 0 -2.138556 6.477859 3.608989 48 1 0 -1.177909 7.372647 2.424066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818620 0.000000 3 F 8.625040 5.410168 0.000000 4 O 4.664133 4.216826 4.771035 0.000000 5 N 5.382572 3.464766 5.612544 2.992527 0.000000 6 N 6.163374 4.751286 5.822172 3.125208 1.347929 7 N 7.502557 4.601907 5.714042 4.763742 2.185583 8 N 2.552334 5.219566 7.418006 2.824754 4.495803 9 N 9.330543 12.580777 13.295913 9.059619 10.401534 10 C 7.340634 5.230312 5.844713 4.213874 2.072687 11 C 6.332756 3.368582 5.543725 4.085471 1.346186 12 C 3.972768 2.918817 5.880317 2.416558 1.437995 13 C 3.995982 2.862540 4.865208 1.400641 2.491476 14 C 2.840393 3.060903 5.793300 2.434534 3.826199 15 C 3.749679 3.990429 5.477217 2.892991 5.032032 16 C 1.734571 4.194197 7.112404 2.968583 4.290481 17 C 1.713645 6.218878 9.489638 5.021346 5.935131 18 C 2.539376 6.260224 8.788161 4.133305 5.437514 19 C 8.174907 11.467575 12.382040 8.029234 9.394129 20 C 3.976408 7.537364 9.529051 4.813551 6.204139 21 C 4.692639 8.592964 10.877519 6.129093 7.179312 22 C 6.063054 9.816744 11.701172 7.012664 8.119386 23 C 6.751532 10.110913 11.320094 6.818393 8.209956 24 C 6.280651 9.233198 10.029841 5.663040 7.369394 25 C 4.968358 7.922953 9.064483 4.532005 6.324502 26 C 5.196075 2.367291 3.612916 2.342069 2.887902 27 C 6.352497 3.616728 2.342082 2.627694 3.656433 28 C 7.499037 4.070766 1.339438 4.009303 4.610933 29 C 7.723512 3.612011 2.343693 4.918424 4.958594 30 C 6.808982 2.344375 3.599292 4.772212 4.416247 31 C 5.508363 1.358181 4.052425 3.662924 3.382612 32 H 8.245715 6.284741 6.279975 4.899286 3.110474 33 H 6.276498 2.707128 5.706015 4.608055 2.128149 34 H 4.198827 4.761308 5.713493 0.969106 3.361305 35 H 2.833517 2.346202 6.086020 3.345488 4.031574 36 H 2.447615 7.109326 10.562923 6.080016 6.840859 37 H 4.415288 8.577441 11.375647 6.623613 7.382846 38 H 6.760875 10.660643 12.741787 8.029784 8.952664 39 H 7.103529 9.694364 9.900532 5.846627 7.722025 40 H 4.904582 7.334213 8.065295 3.682627 5.836988 41 H 6.510515 4.498905 2.587448 2.230393 3.894496 42 H 8.747210 4.499497 2.580169 5.956893 5.918943 43 H 7.236494 2.554136 4.496815 5.736601 5.077378 44 H 3.718871 2.313088 6.376115 3.345722 2.054697 45 H 3.612609 3.890927 6.708315 2.588710 2.049052 46 H 4.228141 4.800661 5.422714 2.540324 5.189308 47 H 3.537014 4.578682 6.415547 3.889723 5.936415 48 H 4.640981 3.727076 4.690359 3.248597 5.187341 6 7 8 9 10 6 N 0.000000 7 N 2.262249 0.000000 8 N 4.789329 6.651688 0.000000 9 N 9.721557 11.942335 7.610562 0.000000 10 C 1.318242 1.356457 6.091928 10.757411 0.000000 11 C 2.203848 1.314113 5.746266 11.695493 2.078511 12 C 2.430497 3.584139 3.283170 9.918344 3.457680 13 C 3.221977 4.405822 2.963387 9.986607 4.230576 14 C 4.649098 5.823651 2.467783 10.018645 5.719125 15 C 5.703452 6.883101 3.141925 10.298723 6.731459 16 C 4.935974 6.455156 1.300142 8.868033 6.158524 17 C 6.394468 8.085656 2.300844 7.743613 7.658870 18 C 5.661667 7.580971 1.375930 6.845992 6.970968 19 C 8.791941 11.025082 6.468810 1.158633 9.884741 20 C 6.125278 8.232660 2.455108 5.380087 7.419553 21 C 7.069024 9.143639 3.722294 4.820151 8.319652 22 C 7.816336 9.966034 4.862366 3.501051 9.016324 23 C 7.734643 9.966791 5.072887 2.586759 8.902502 24 C 6.876946 9.133839 4.232968 3.505121 8.061447 25 C 6.021415 8.235063 2.855391 4.824505 7.281283 26 C 3.702580 4.172107 4.422384 11.349825 4.319280 27 C 4.082684 4.502806 5.190612 11.583238 4.515823 28 C 5.068729 4.942398 6.532499 12.912896 5.204983 29 C 5.672261 5.102412 7.190856 13.960718 5.691112 30 C 5.400797 4.801404 6.662802 13.776065 5.529031 31 C 4.468395 4.327128 5.338381 12.531389 4.867085 32 H 2.092486 2.143166 6.810046 10.745308 1.076924 33 H 3.226178 2.143898 6.093732 12.474109 3.137082 34 H 3.386403 5.292543 2.029945 8.173525 4.614762 35 H 5.083582 5.901789 3.315778 10.920468 6.033029 36 H 7.280518 8.951791 3.338909 7.696085 8.525803 37 H 7.417278 9.360979 4.060872 5.622449 8.649454 38 H 8.652710 10.755562 5.819646 3.476945 9.817607 39 H 7.105176 9.360106 4.870717 3.484911 8.220725 40 H 5.548206 7.729164 2.501088 5.639023 6.798325 41 H 3.997267 4.827077 4.948890 10.815757 4.534243 42 H 6.588009 5.791838 8.259942 14.971866 6.464979 43 H 6.158023 5.301445 7.411793 14.657417 6.202278 44 H 3.273981 3.914185 3.771829 10.651337 4.104352 45 H 2.579345 4.189953 2.672870 8.938093 3.785589 46 H 5.611835 7.032427 2.937849 9.550858 6.684193 47 H 6.658741 7.847926 3.447294 10.482573 7.723714 48 H 5.917330 6.799019 4.142179 11.245715 6.789215 11 12 13 14 15 11 C 0.000000 12 C 2.509347 0.000000 13 C 3.416993 1.547101 0.000000 14 C 4.702709 2.531713 1.561706 0.000000 15 C 5.857310 3.896284 2.547999 1.528991 0.000000 16 C 5.373554 2.892197 2.506840 1.498935 2.477761 17 C 7.071845 4.645226 4.779235 3.903478 4.685938 18 C 6.696484 4.258351 4.247344 3.658533 4.333212 19 C 10.704166 8.841494 8.904863 8.891316 9.203666 20 C 7.523848 5.235939 5.261351 4.916181 5.447302 21 C 8.466767 6.264517 6.496413 6.126539 6.741621 22 C 9.421389 7.344377 7.562034 7.319259 7.844652 23 C 9.536789 7.549481 7.604602 7.515935 7.879884 24 C 8.707899 6.719683 6.581085 6.570055 6.809675 25 C 7.670349 5.523543 5.328641 5.212244 5.507594 26 C 3.259516 2.525743 1.516967 2.515509 3.006710 27 C 3.943210 3.625294 2.523369 3.559798 3.579533 28 C 4.531254 4.763565 3.792521 4.700448 4.584285 29 C 4.582428 5.101996 4.331944 5.070138 5.086213 30 C 3.997515 4.386613 3.831920 4.401489 4.703173 31 C 3.290463 3.087035 2.547900 3.127864 3.706480 32 H 3.117429 4.442524 5.132930 6.640970 7.573995 33 H 1.077578 2.830824 3.658588 4.710687 5.873541 34 H 4.603846 2.599545 1.920280 2.527202 3.068445 35 H 4.668593 2.762365 2.159371 1.090505 2.156242 36 H 7.948770 5.591132 5.831075 4.937204 5.689500 37 H 8.607204 6.407021 6.778304 6.291718 7.028578 38 H 10.224500 8.199107 8.518465 8.249782 8.826282 39 H 9.038635 7.190224 6.928335 7.044091 7.141856 40 H 7.165480 5.052522 4.618384 4.582672 4.722398 41 H 4.418692 3.873172 2.715403 3.788822 3.673592 42 H 5.405973 6.148927 5.411208 6.114241 6.043773 43 H 4.481899 5.046342 4.675686 5.087301 5.452160 44 H 2.665342 1.087381 2.178375 2.673568 4.141110 45 H 3.283930 1.087803 2.157208 2.833802 4.199260 46 H 6.142464 4.161550 2.760332 2.154074 1.087942 47 H 6.760180 4.691437 3.500108 2.167305 1.088806 48 H 5.807312 4.235986 2.801840 2.164174 1.088540 16 17 18 19 20 16 C 0.000000 17 C 2.425955 0.000000 18 C 2.222545 1.366963 0.000000 19 C 7.718557 6.598904 5.687373 0.000000 20 C 3.585535 2.530016 1.466019 4.221464 0.000000 21 C 4.709614 3.022279 2.496048 3.710372 1.397605 22 C 5.960942 4.396551 3.763628 2.447641 2.416313 23 C 6.306921 5.195641 4.259259 1.428129 2.793339 24 C 5.521954 4.930385 3.751780 2.449254 2.415907 25 C 4.141916 3.752890 2.477593 3.712888 1.397092 26 C 3.835462 6.193563 5.732154 10.293890 6.750936 27 C 4.835531 7.200663 6.552273 10.588459 7.394098 28 C 6.077676 8.476419 7.895360 11.935458 8.770120 29 C 6.520182 8.906953 8.515550 12.944807 9.535675 30 C 5.821408 8.120827 7.908292 12.713214 9.053205 31 C 4.491650 6.768251 6.556225 11.450623 7.717607 32 H 7.019736 8.422343 7.637452 9.956540 7.914807 33 H 5.498808 7.237747 7.041744 11.446295 8.022576 34 H 2.529511 4.276020 3.264194 7.120262 3.851933 35 H 2.116110 4.252552 4.323080 9.779541 5.689196 36 H 3.481321 1.075987 2.203974 6.591298 2.927998 37 H 4.814782 2.731952 2.718756 4.574229 2.152967 38 H 6.848470 5.060281 4.636400 2.663108 3.397056 39 H 6.161693 5.866951 4.618989 2.666414 3.396338 40 H 3.756286 4.016471 2.671335 4.586336 2.141190 41 H 4.860538 7.124842 6.299236 9.863352 6.960426 42 H 7.577926 9.966651 9.588060 13.969803 10.605067 43 H 6.461984 8.660890 8.591138 13.577524 9.806532 44 H 3.060478 4.679005 4.609088 9.551142 5.750759 45 H 2.612692 3.914286 3.434882 7.857865 4.297251 46 H 2.746425 4.794967 4.156328 8.492452 5.032726 47 H 2.700460 4.527307 4.398430 9.380183 5.562738 48 H 3.426808 5.714379 5.381971 10.167561 6.485789 21 22 23 24 25 21 C 0.000000 22 C 1.381190 0.000000 23 C 2.405173 1.397842 0.000000 24 C 2.778975 2.417176 1.396744 0.000000 25 C 2.406663 2.780406 2.406064 1.382403 0.000000 26 C 8.006744 9.053847 9.029099 7.937128 6.724626 27 C 8.714728 9.636416 9.416385 8.208576 7.112162 28 C 10.091521 11.018772 10.782603 9.556723 8.478939 29 C 10.813087 11.837517 11.731269 10.566102 9.410972 30 C 10.258662 11.376316 11.430702 10.364112 9.128692 31 C 8.899580 10.035854 10.143945 9.126225 7.864544 32 H 8.766184 9.322708 9.097390 8.272190 7.647607 33 H 8.957988 10.007991 10.220184 9.410050 8.289052 34 H 5.171697 6.047376 5.879012 4.756930 3.587523 35 H 6.790351 8.055182 8.380760 7.520504 6.148928 36 H 2.920137 4.238803 5.259985 5.269773 4.275360 37 H 1.081300 2.128740 3.380921 3.860030 3.390223 38 H 2.142278 1.080353 2.148099 3.394245 3.860712 39 H 3.859352 3.394575 2.147289 1.080399 2.142607 40 H 3.382818 3.860285 3.387260 2.139804 1.079926 41 H 8.304944 9.114426 8.760669 7.496153 6.497302 42 H 11.888738 12.904814 12.773424 11.588855 10.452439 43 H 10.959367 12.127335 12.267990 11.252372 9.987110 44 H 6.678110 7.855328 8.218691 7.485496 6.241716 45 H 5.251093 6.310007 6.565122 5.828689 4.665898 46 H 6.391368 7.365234 7.231436 6.066827 4.844781 47 H 6.770369 7.910390 8.043525 7.063083 5.760523 48 H 7.795280 8.883625 8.867749 7.745669 6.473776 26 27 28 29 30 26 C 0.000000 27 C 1.390681 0.000000 28 C 2.398951 1.382743 0.000000 29 C 2.815004 2.423772 1.382603 0.000000 30 C 2.436437 2.783093 2.378406 1.387510 0.000000 31 C 1.389492 2.373370 2.713000 2.384880 1.379977 32 H 5.219622 5.217352 5.837928 6.422211 6.417344 33 H 3.299162 4.156329 4.572252 4.309987 3.475368 34 H 3.183489 3.589408 4.971610 5.853338 5.616105 35 H 2.703228 3.936460 4.873772 4.939376 4.025381 36 H 7.237563 8.269621 9.538258 9.933384 9.099086 37 H 8.289605 9.135665 10.493484 11.097977 10.420079 38 H 10.022278 10.651979 12.034648 12.820137 12.310162 39 H 8.176106 8.266714 9.568361 10.672955 10.610230 40 H 5.921034 6.188376 7.535753 8.523140 8.337550 41 H 2.139505 1.078141 2.143333 3.396509 3.861133 42 H 3.894333 3.393685 2.137982 1.079634 2.159434 43 H 3.399045 3.862453 3.373376 2.160330 1.079993 44 H 2.876028 4.168996 5.145604 5.204635 4.236188 45 H 3.446086 4.434876 5.672172 6.126181 5.453427 46 H 3.356654 3.618990 4.725764 5.487915 5.322164 47 H 4.000102 4.623209 5.535727 5.919301 5.450468 48 H 2.665107 3.048654 3.806928 4.220653 3.952123 31 32 33 34 35 31 C 0.000000 32 H 5.842286 0.000000 33 H 2.878229 4.148080 0.000000 34 H 4.418776 5.252993 5.157632 0.000000 35 H 2.790362 7.032699 4.431174 3.528505 0.000000 36 H 7.750704 9.266194 8.090944 5.310239 5.194073 37 H 9.043899 9.166839 9.002494 5.702571 6.803625 38 H 10.955888 10.101330 10.795818 7.067784 8.924710 39 H 9.443161 8.329839 9.800460 5.026327 8.055711 40 H 7.130350 7.186992 7.784776 2.795129 5.599958 41 H 3.357035 5.088694 4.841581 3.146040 4.416517 42 H 3.376718 7.120758 5.082209 6.901693 5.937904 43 H 2.127805 7.110895 3.742405 6.533556 4.513820 44 H 2.948669 5.147030 2.581418 3.520607 2.464847 45 H 4.132162 4.646067 3.732634 2.361558 3.245332 46 H 4.347662 7.416598 6.336771 2.607336 3.053064 47 H 4.501566 8.586537 6.693994 3.903073 2.518079 48 H 3.199250 7.636351 5.733023 3.698456 2.478206 36 37 38 39 40 36 H 0.000000 37 H 2.297417 0.000000 38 H 4.700512 2.456129 0.000000 39 H 6.281251 4.940364 4.283853 0.000000 40 H 4.740887 4.280249 4.940609 2.472522 0.000000 41 H 8.198282 8.838771 10.154376 7.449884 5.522664 42 H 10.988215 12.176737 13.891939 11.657699 9.544972 43 H 9.585802 11.034496 13.026442 11.553070 9.242365 44 H 5.546132 6.652874 8.645488 8.045678 5.849732 45 H 4.817851 5.401976 7.141749 6.379086 4.346122 46 H 5.810351 6.835777 8.392119 6.284985 3.953338 47 H 5.427295 6.972846 8.846339 7.465877 5.082957 48 H 6.716991 8.086025 9.876235 7.999209 5.623088 41 42 43 44 45 41 H 0.000000 42 H 4.275456 0.000000 43 H 4.940521 2.521854 0.000000 44 H 4.625714 6.213868 4.689286 0.000000 45 H 4.472948 7.183195 6.118164 1.769817 0.000000 46 H 3.387949 6.441093 6.184191 4.647809 4.310725 47 H 4.740190 6.824431 6.074827 4.784594 4.893209 48 H 3.332985 5.111279 4.706517 4.428341 4.766142 46 47 48 46 H 0.000000 47 H 1.771237 0.000000 48 H 1.766868 1.768483 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395085 0.0704351 0.0655768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114075826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716049906 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000203 0.000093 -0.000062 Rot= 1.000000 -0.000002 -0.000003 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. SCF Done: E(RPW6B95D3) = -1797.53872178 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006876 0.000004105 -0.000010432 2 9 0.000002385 0.000000992 -0.000001734 3 9 0.000018769 -0.000000258 -0.000010415 4 8 0.000002797 0.000013513 -0.000014486 5 7 0.000021782 -0.000000349 0.000006016 6 7 -0.000013748 -0.000013058 0.000000841 7 7 0.000001505 0.000007389 -0.000006596 8 7 -0.000015947 0.000016838 -0.000016599 9 7 0.000003035 -0.000000066 0.000000398 10 6 -0.000026395 -0.000000978 0.000001244 11 6 -0.000000204 -0.000001528 0.000008971 12 6 0.000010945 0.000017151 0.000015385 13 6 -0.000013936 -0.000008436 -0.000018102 14 6 0.000004281 0.000013462 0.000004896 15 6 -0.000001865 0.000004153 0.000001173 16 6 0.000011451 -0.000022689 0.000011074 17 6 -0.000009518 0.000001926 0.000001972 18 6 0.000012126 -0.000002608 -0.000012730 19 6 -0.000006085 -0.000001460 0.000009928 20 6 -0.000003924 -0.000003220 0.000003668 21 6 0.000006470 -0.000001907 0.000009044 22 6 -0.000000114 -0.000004241 -0.000005663 23 6 -0.000001781 0.000002780 -0.000006154 24 6 0.000005043 -0.000002348 0.000007479 25 6 0.000004957 -0.000002011 -0.000010696 26 6 0.000004633 -0.000000661 0.000003450 27 6 -0.000007899 -0.000008345 0.000026015 28 6 -0.000007506 -0.000001138 0.000000168 29 6 -0.000001799 0.000011607 -0.000007653 30 6 -0.000012499 -0.000000993 0.000017393 31 6 0.000018140 -0.000007216 -0.000013679 32 1 0.000000296 0.000002533 0.000002420 33 1 -0.000001306 0.000002436 -0.000002416 34 1 0.000000311 -0.000006454 0.000011562 35 1 0.000002846 -0.000007526 0.000001723 36 1 -0.000002945 -0.000003335 0.000005936 37 1 -0.000005917 0.000002081 -0.000000831 38 1 -0.000002281 -0.000001215 -0.000000149 39 1 -0.000002726 0.000001408 0.000001533 40 1 0.000000022 0.000001993 0.000002272 41 1 -0.000000807 0.000003050 -0.000000536 42 1 0.000003413 0.000000839 0.000000768 43 1 0.000002331 -0.000001929 0.000000818 44 1 -0.000000393 -0.000005837 -0.000005418 45 1 -0.000001846 0.000003447 -0.000001997 46 1 -0.000000810 0.000000611 -0.000004736 47 1 0.000007956 0.000002764 -0.000003837 48 1 0.000003634 -0.000005274 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026395 RMS 0.000008211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022829 RMS 0.000005060 Search for a local minimum. Step number 117 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 DE= 1.42D-08 DEPred=-3.13D-10 R=-4.53D+01 Trust test=-4.53D+01 RLast= 1.06D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00024 0.00232 0.00274 0.00287 0.00448 Eigenvalues --- 0.00581 0.00698 0.00990 0.01402 0.01455 Eigenvalues --- 0.01600 0.01739 0.01835 0.01925 0.02042 Eigenvalues --- 0.02099 0.02128 0.02152 0.02152 0.02170 Eigenvalues --- 0.02202 0.02230 0.02233 0.02243 0.02272 Eigenvalues --- 0.02314 0.02352 0.02416 0.02438 0.02603 Eigenvalues --- 0.02630 0.03298 0.03675 0.04415 0.04572 Eigenvalues --- 0.04656 0.04964 0.05065 0.05412 0.05481 Eigenvalues --- 0.05614 0.05648 0.05749 0.06125 0.07140 Eigenvalues --- 0.07563 0.07976 0.08545 0.08707 0.10888 Eigenvalues --- 0.12779 0.13135 0.13628 0.14177 0.14427 Eigenvalues --- 0.14811 0.15340 0.15541 0.15734 0.15827 Eigenvalues --- 0.15881 0.15944 0.15988 0.16287 0.16737 Eigenvalues --- 0.16791 0.17547 0.18657 0.19724 0.20846 Eigenvalues --- 0.21499 0.21967 0.22173 0.22495 0.22805 Eigenvalues --- 0.23113 0.23425 0.23956 0.24201 0.24672 Eigenvalues --- 0.25069 0.25085 0.26230 0.26868 0.27138 Eigenvalues --- 0.27505 0.28103 0.28455 0.30402 0.31456 Eigenvalues --- 0.32319 0.33342 0.34451 0.35744 0.36498 Eigenvalues --- 0.36960 0.38206 0.39592 0.39784 0.41079 Eigenvalues --- 0.42251 0.42623 0.43415 0.44208 0.44821 Eigenvalues --- 0.45484 0.46083 0.46572 0.46725 0.47437 Eigenvalues --- 0.48130 0.48260 0.48590 0.49328 0.49622 Eigenvalues --- 0.49735 0.49962 0.50736 0.51385 0.51665 Eigenvalues --- 0.53323 0.53626 0.54015 0.55568 0.58000 Eigenvalues --- 0.59901 0.60642 0.61514 0.61947 0.63281 Eigenvalues --- 0.64325 0.64665 0.65407 0.66918 0.67970 Eigenvalues --- 0.73879 0.77955 1.36843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.17032988D-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=T Rises=F RFO-DIIS coefs: 0.00711 0.17573 0.81716 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017447 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 3.27787 0.00000 0.00002 0.00000 0.00002 3.27788 R2 3.23832 0.00001 0.00002 0.00001 0.00003 3.23835 R3 2.56659 -0.00000 0.00001 0.00000 0.00001 2.56660 R4 2.53117 0.00002 0.00005 -0.00000 0.00004 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83134 0.00001 0.00002 0.00000 0.00003 1.83137 R7 2.54722 -0.00002 -0.00004 -0.00001 -0.00005 2.54717 R8 2.54392 0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71742 -0.00001 -0.00003 -0.00001 -0.00004 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00001 -0.00001 2.56333 R12 2.48331 -0.00001 0.00000 0.00000 0.00000 2.48332 R13 2.45691 -0.00002 -0.00004 0.00000 -0.00004 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03509 0.00000 0.00001 0.00000 0.00001 2.03510 R17 2.03633 0.00000 -0.00000 0.00001 0.00001 2.03633 R18 2.92360 0.00001 0.00005 0.00001 0.00006 2.92365 R19 2.05485 -0.00000 -0.00002 0.00000 -0.00001 2.05484 R20 2.05565 -0.00000 -0.00001 0.00000 -0.00001 2.05564 R21 2.95120 -0.00001 -0.00005 -0.00000 -0.00005 2.95115 R22 2.86665 -0.00001 -0.00004 0.00001 -0.00004 2.86662 R23 2.88937 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 0.00001 0.00000 2.83258 R25 2.06076 -0.00001 -0.00001 -0.00000 -0.00001 2.06074 R26 2.05591 -0.00000 -0.00001 -0.00000 -0.00001 2.05591 R27 2.05755 -0.00001 -0.00002 -0.00000 -0.00002 2.05753 R28 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R29 2.58319 0.00001 0.00003 0.00000 0.00003 2.58322 R30 2.03332 0.00001 0.00002 0.00000 0.00002 2.03334 R31 2.77037 0.00001 0.00002 0.00000 0.00003 2.77040 R32 2.69877 0.00001 0.00002 -0.00000 0.00001 2.69879 R33 2.64109 0.00001 0.00001 0.00000 0.00002 2.64111 R34 2.64012 0.00001 0.00002 -0.00000 0.00002 2.64014 R35 2.61007 -0.00000 -0.00002 0.00000 -0.00001 2.61006 R36 2.04336 0.00000 0.00001 0.00000 0.00001 2.04337 R37 2.64154 -0.00000 -0.00001 0.00000 -0.00001 2.64153 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 -0.00000 -0.00000 -0.00001 2.63946 R40 2.61236 0.00001 0.00003 -0.00000 0.00002 2.61238 R41 2.04166 -0.00000 -0.00001 -0.00000 -0.00001 2.04165 R42 2.04076 -0.00000 -0.00001 0.00000 -0.00000 2.04076 R43 2.62801 -0.00001 -0.00002 -0.00001 -0.00002 2.62798 R44 2.62576 -0.00001 -0.00002 -0.00000 -0.00002 2.62573 R45 2.61301 0.00002 0.00005 -0.00001 0.00004 2.61305 R46 2.03739 -0.00000 -0.00001 -0.00000 -0.00001 2.03738 R47 2.61274 0.00001 0.00002 -0.00000 0.00002 2.61276 R48 2.62201 0.00000 0.00002 -0.00000 0.00001 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60778 -0.00002 -0.00004 -0.00000 -0.00004 2.60774 R51 2.04089 -0.00000 -0.00001 0.00000 -0.00001 2.04088 A1 1.56069 -0.00000 -0.00002 -0.00000 -0.00002 1.56068 A2 1.86473 0.00000 0.00002 -0.00001 0.00001 1.86474 A3 1.91593 0.00001 0.00003 0.00000 0.00003 1.91596 A4 2.11968 -0.00001 -0.00002 0.00001 -0.00001 2.11967 A5 2.24494 -0.00000 -0.00002 -0.00001 -0.00002 2.24492 A6 1.78095 -0.00001 -0.00003 -0.00000 -0.00003 1.78092 A7 1.78371 -0.00001 -0.00003 -0.00000 -0.00003 1.78368 A8 1.95956 0.00000 -0.00001 0.00001 0.00000 1.95957 A9 2.01598 0.00001 0.00003 0.00000 0.00003 2.01601 A10 2.11952 -0.00001 -0.00000 -0.00000 -0.00001 2.11951 A11 2.14765 -0.00001 -0.00002 0.00000 -0.00002 2.14763 A12 1.92817 -0.00000 -0.00000 -0.00000 -0.00001 1.92816 A13 2.13672 0.00000 0.00002 -0.00000 0.00002 2.13674 A14 2.21826 -0.00000 -0.00002 0.00000 -0.00001 2.21824 A15 1.97407 -0.00000 -0.00003 0.00001 -0.00002 1.97405 A16 1.88669 0.00000 0.00002 0.00001 0.00002 1.88672 A17 1.87848 -0.00000 0.00002 0.00001 0.00003 1.87851 A18 1.92577 -0.00000 -0.00006 -0.00001 -0.00007 1.92569 A19 1.89641 0.00000 0.00003 -0.00000 0.00003 1.89643 A20 1.90077 0.00000 0.00002 -0.00001 0.00002 1.90079 A21 1.92039 -0.00000 -0.00001 -0.00000 -0.00001 1.92039 A22 1.92716 0.00000 0.00003 -0.00000 0.00002 1.92719 A23 1.86256 -0.00000 -0.00004 0.00000 -0.00004 1.86251 A24 1.90326 -0.00000 0.00002 -0.00001 0.00001 1.90328 A25 1.93790 0.00000 0.00001 0.00000 0.00001 1.93791 A26 1.91249 -0.00000 -0.00001 0.00001 0.00000 1.91249 A27 1.93824 -0.00001 -0.00001 -0.00001 -0.00002 1.93822 A28 1.91924 0.00000 0.00004 -0.00001 0.00004 1.91927 A29 1.87947 0.00000 0.00003 -0.00000 0.00003 1.87950 A30 1.91684 0.00000 -0.00000 0.00001 0.00001 1.91685 A31 1.91406 -0.00000 -0.00003 -0.00000 -0.00003 1.91403 A32 1.89516 -0.00000 -0.00003 0.00000 -0.00003 1.89514 A33 1.91371 0.00000 0.00003 -0.00001 0.00002 1.91373 A34 1.93111 0.00000 0.00001 -0.00000 0.00001 1.93112 A35 1.92704 0.00001 0.00004 -0.00000 0.00004 1.92708 A36 1.90100 -0.00000 -0.00001 0.00000 -0.00001 1.90100 A37 1.89445 -0.00001 -0.00005 0.00001 -0.00004 1.89441 A38 1.89589 -0.00000 -0.00002 0.00000 -0.00002 1.89587 A39 1.98501 0.00001 0.00003 -0.00001 0.00002 1.98503 A40 2.14221 -0.00001 -0.00006 0.00001 -0.00005 2.14216 A41 2.15595 -0.00000 0.00003 -0.00000 0.00003 2.15597 A42 1.92917 -0.00000 -0.00001 0.00000 -0.00000 1.92917 A43 2.11095 0.00000 0.00002 0.00000 0.00002 2.11098 A44 2.24272 -0.00000 -0.00001 -0.00001 -0.00002 2.24270 A45 1.99028 -0.00000 0.00000 -0.00001 -0.00001 1.99028 A46 2.08527 0.00001 0.00006 0.00000 0.00006 2.08533 A47 2.20757 -0.00001 -0.00006 0.00001 -0.00005 2.20752 A48 2.11676 -0.00001 -0.00003 0.00001 -0.00002 2.11673 A49 2.09136 0.00001 0.00004 -0.00001 0.00003 2.09139 A50 2.07507 -0.00000 -0.00001 0.00000 -0.00001 2.07506 A51 2.10858 0.00000 0.00000 -0.00000 0.00000 2.10858 A52 2.09498 -0.00000 -0.00002 0.00000 -0.00002 2.09496 A53 2.07944 0.00000 0.00002 0.00000 0.00002 2.07946 A54 2.09216 0.00000 0.00001 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0.00000 0.00001 -0.00000 0.00001 0.00007 D98 -3.13378 0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13927 -0.00000 -0.00002 0.00000 -0.00002 3.13925 D100 0.00543 -0.00000 -0.00003 0.00000 -0.00002 0.00540 D101 3.13454 0.00000 0.00002 0.00000 0.00003 3.13456 D102 -0.01703 -0.00000 -0.00004 0.00000 -0.00004 -0.01707 D103 -0.00503 0.00000 0.00006 0.00001 0.00007 -0.00496 D104 3.12659 -0.00000 -0.00000 0.00001 0.00001 3.12660 D105 0.03258 0.00000 -0.00000 0.00001 0.00000 0.03259 D106 -3.13463 -0.00000 0.00001 -0.00000 0.00001 -3.13462 D107 -3.11108 0.00000 -0.00004 -0.00000 -0.00004 -3.11112 D108 0.00489 -0.00000 -0.00003 -0.00001 -0.00004 0.00486 D109 -3.13935 -0.00000 -0.00011 -0.00001 -0.00012 -3.13947 D110 -0.00043 -0.00000 -0.00003 -0.00001 -0.00004 -0.00047 D111 0.01232 -0.00000 -0.00005 -0.00001 -0.00006 0.01227 D112 -3.13195 0.00000 0.00003 -0.00000 0.00003 -3.13192 D113 -3.13802 0.00000 0.00004 0.00000 0.00004 -3.13798 D114 -0.00499 0.00000 0.00005 0.00001 0.00005 -0.00494 D115 0.00625 -0.00000 -0.00004 -0.00000 -0.00004 0.00621 D116 3.13928 -0.00000 -0.00003 -0.00000 -0.00003 3.13925 D117 -0.00634 0.00000 0.00007 0.00001 0.00007 -0.00627 D118 3.12991 0.00000 0.00002 0.00001 0.00003 3.12993 D119 -3.13923 0.00000 0.00006 0.00000 0.00007 -3.13916 D120 -0.00298 0.00000 0.00002 0.00000 0.00002 -0.00296 D121 3.11712 -0.00000 -0.00003 -0.00001 -0.00003 3.11709 D122 0.00086 -0.00000 -0.00004 0.00000 -0.00004 0.00082 D123 -0.01926 -0.00000 0.00002 -0.00001 0.00001 -0.01925 D124 -3.13553 0.00000 0.00001 0.00000 0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000695 0.000006 NO RMS Displacement 0.000174 0.000004 NO Predicted change in Energy=-1.426842D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904997 8.064261 6.675680 2 9 0 -1.752092 11.004197 3.035847 3 9 0 2.296311 9.258788 -0.100037 4 8 0 1.182298 8.323106 4.443764 5 7 0 1.088874 11.261547 5.002159 6 7 0 2.345379 11.047030 5.440361 7 7 0 2.230186 12.965971 4.247772 8 7 0 -0.469176 7.321273 6.504811 9 7 0 3.560771 4.031853 12.060175 10 6 0 2.985821 12.095765 4.963121 11 6 0 1.043375 12.403341 4.290508 12 6 0 0.041206 10.303145 5.229380 13 6 0 0.060701 9.131444 4.219256 14 6 0 -1.251241 8.299383 4.378402 15 6 0 -1.236362 7.070973 3.468123 16 6 0 -1.416647 7.872529 5.805723 17 6 0 -2.172762 7.350935 8.051045 18 6 0 -0.872584 7.022504 7.785899 19 6 0 2.813046 4.542567 11.337325 20 6 0 0.073908 6.393689 8.712181 21 6 0 -0.174359 6.353317 10.086974 22 6 0 0.717541 5.746428 10.949451 23 6 0 1.888253 5.170109 10.448212 24 6 0 2.150200 5.213594 9.076944 25 6 0 1.249508 5.820113 8.221398 26 6 0 0.169077 9.642183 2.794991 27 6 0 1.207090 9.217000 1.972976 28 6 0 1.289284 9.684018 0.674063 29 6 0 0.369471 10.570370 0.144966 30 6 0 -0.666701 11.007040 0.957905 31 6 0 -0.744672 10.537901 2.253323 32 1 0 4.037236 12.242228 5.144360 33 1 0 0.133772 12.770092 3.844082 34 1 0 1.064425 7.914949 5.314802 35 1 0 -2.087821 8.945203 4.109633 36 1 0 -2.732573 7.191868 8.956074 37 1 0 -1.064059 6.817164 10.490093 38 1 0 0.522154 5.721130 12.011688 39 1 0 3.056757 4.769696 8.691767 40 1 0 1.444452 5.849712 7.159628 41 1 0 1.945715 8.532845 2.358649 42 1 0 0.472455 10.911532 -0.874156 43 1 0 -1.409214 11.707128 0.604455 44 1 0 -0.910994 10.826166 5.183055 45 1 0 0.174130 9.901057 6.231357 46 1 0 -0.369847 6.454999 3.699075 47 1 0 -2.138615 6.477989 3.608787 48 1 0 -1.178040 7.372879 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216766 4.771023 0.000000 5 N 5.382780 3.464635 5.612606 2.992485 0.000000 6 N 6.163552 4.751083 5.822046 3.125016 1.347903 7 N 7.502773 4.601723 5.714107 4.763684 2.185579 8 N 2.552343 5.219531 7.417944 2.824703 4.495691 9 N 9.330555 12.580881 13.296258 9.059895 10.401651 10 C 7.340819 5.230079 5.844608 4.213715 2.072644 11 C 6.332954 3.368443 5.543911 4.085475 1.346184 12 C 3.972971 2.918728 5.880380 2.416576 1.437975 13 C 3.996030 2.862494 4.865230 1.400641 2.491469 14 C 2.840366 3.060934 5.793272 2.434532 3.826177 15 C 3.749585 3.990375 5.477050 2.893031 5.031988 16 C 1.734581 4.194291 7.112368 2.968580 4.290548 17 C 1.713660 6.218962 9.489608 5.021356 5.935222 18 C 2.539399 6.260224 8.788109 4.133276 5.437464 19 C 8.174918 11.467680 12.382367 8.029508 9.394243 20 C 3.976434 7.537362 9.529064 4.813581 6.204068 21 C 4.692616 8.592922 10.877553 6.129144 7.179263 22 C 6.063023 9.816738 11.701298 7.012790 8.119403 23 C 6.751545 10.110976 11.320308 6.818589 8.210001 24 C 6.280715 9.233299 10.030051 5.663237 7.369397 25 C 4.968436 7.923021 9.064578 4.532109 6.324438 26 C 5.196106 2.367273 3.612936 2.342015 2.887898 27 C 6.352439 3.616701 2.342122 2.627633 3.656514 28 C 7.499000 4.070733 1.339461 4.009261 4.610984 29 C 7.723532 3.611984 2.343712 4.918389 4.958587 30 C 6.809028 2.344339 3.599315 4.772160 4.416198 31 C 5.508460 1.358186 4.052409 3.662863 3.382551 32 H 8.245905 6.284494 6.279764 4.899085 3.110433 33 H 6.276695 2.707048 5.706304 4.608114 2.128161 34 H 4.198880 4.761287 5.713486 0.969119 3.361258 35 H 2.833449 2.346313 6.086072 3.345493 4.031556 36 H 2.447652 7.109450 10.562907 6.080038 6.840994 37 H 4.415207 8.577319 11.375608 6.623600 7.382756 38 H 6.760814 10.660614 12.741921 8.029915 8.952703 39 H 7.103611 9.694507 9.900810 5.846867 7.722040 40 H 4.904706 7.334315 8.065371 3.682705 5.836871 41 H 6.510432 4.498883 2.587479 2.230359 3.894629 42 H 8.747237 4.499480 2.580170 5.956853 5.918916 43 H 7.236547 2.554084 4.496843 5.736535 5.077281 44 H 3.719152 2.312929 6.376091 3.345704 2.054691 45 H 3.612792 3.890826 6.708406 2.588788 2.049053 46 H 4.228107 4.800591 5.422443 2.540381 5.189296 47 H 3.536868 4.578670 6.415356 3.889743 5.936379 48 H 4.640893 3.726992 4.690214 3.248678 5.187290 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789158 6.651571 0.000000 9 N 9.721719 11.942470 7.610705 0.000000 10 C 1.318245 1.356454 6.091764 10.757575 0.000000 11 C 2.203851 1.314116 5.746161 11.695590 2.078487 12 C 2.430451 3.584108 3.283105 9.918478 3.457621 13 C 3.221851 4.405801 2.963317 9.986808 4.230469 14 C 4.648978 5.823611 2.467781 10.018828 5.719013 15 C 5.703299 6.883009 3.142085 10.299131 6.731299 16 C 4.935969 6.455212 1.300119 8.868126 6.158525 17 C 6.394559 8.085758 2.300854 7.743567 7.658960 18 C 5.661594 7.580919 1.375932 6.846026 6.970893 19 C 8.792095 11.025209 6.468955 1.158634 9.884894 20 C 6.125191 8.232581 2.455165 5.380107 7.419458 21 C 7.069019 9.143594 3.722331 4.820157 8.319634 22 C 7.816413 9.966063 4.862433 3.501062 9.016392 23 C 7.734710 9.966837 5.073006 2.586768 8.902561 24 C 6.876903 9.133819 4.233120 3.505124 8.061394 25 C 6.021276 8.234970 2.855526 4.824523 7.281138 26 C 3.702414 4.172087 4.422302 11.350024 4.319132 27 C 4.082581 4.502911 5.190488 11.583486 4.515766 28 C 5.068603 4.942460 6.532408 12.913178 5.204881 29 C 5.672091 5.102370 7.190799 13.960974 5.690935 30 C 5.400614 4.801311 6.662736 13.776253 5.528833 31 C 4.468203 4.327024 5.338328 12.531554 4.866881 32 H 2.092486 2.143153 6.809873 10.745501 1.076927 33 H 3.226183 2.143896 6.093657 12.474187 3.137061 34 H 3.386227 5.292483 2.029903 8.173753 4.614614 35 H 5.083480 5.901766 3.315726 10.920564 6.032937 36 H 7.280668 8.951948 3.338923 7.695928 8.525956 37 H 7.417266 9.360901 4.060848 5.622470 8.649426 38 H 8.652843 10.755626 5.819698 3.476953 9.817735 39 H 7.105112 9.360088 4.870886 3.484912 8.220652 40 H 5.547942 7.729000 2.501249 5.639041 6.798062 41 H 3.997224 4.827248 4.948763 10.816050 4.534258 42 H 6.587817 5.791760 8.259890 14.972128 6.464768 43 H 6.157815 5.301290 7.411720 14.657562 6.202044 44 H 3.273982 3.914146 3.771806 10.651486 4.104318 45 H 2.579390 4.189950 2.672809 8.938233 3.785601 46 H 5.611708 7.032354 2.938103 9.551407 6.684053 47 H 6.658604 7.847843 3.447479 10.482964 7.723567 48 H 5.917162 6.798907 4.142325 11.246167 6.789032 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702708 2.531728 1.561680 0.000000 15 C 5.857275 3.896298 2.547963 1.528993 0.000000 16 C 5.373625 2.892301 2.506851 1.498936 2.477775 17 C 7.071915 4.645320 4.779244 3.903468 4.685979 18 C 6.696422 4.258334 4.247304 3.658530 4.333345 19 C 10.704258 8.841627 8.905061 8.891497 9.204069 20 C 7.523761 5.235917 5.261354 4.916232 5.447537 21 C 8.466681 6.264490 6.496411 6.126552 6.741815 22 C 9.421369 7.344407 7.562096 7.319315 7.844898 23 C 9.536812 7.549560 7.604736 7.516075 7.880238 24 C 8.707898 6.719757 6.581237 6.570251 6.810105 25 C 7.670286 5.523563 5.328726 5.212403 5.507978 26 C 3.259595 2.525762 1.516948 2.515473 3.006574 27 C 3.943415 3.625349 2.523351 3.559703 3.579295 28 C 4.531430 4.763604 3.792512 4.700383 4.584066 29 C 4.582515 5.102002 4.331938 5.070115 5.086045 30 C 3.997531 4.386581 3.831890 4.401464 4.703013 31 C 3.290456 3.087009 2.547869 3.127864 3.706358 32 H 3.117407 4.442469 5.132799 6.640837 7.573803 33 H 1.077581 2.830803 3.658668 4.710732 5.873548 34 H 4.603833 2.599568 1.920298 2.527241 3.068573 35 H 4.668599 2.762353 2.159362 1.090498 2.156213 36 H 7.948884 5.591257 5.831105 4.937208 5.689541 37 H 8.607062 6.406932 6.778228 6.291644 7.028668 38 H 10.224492 8.199139 8.518520 8.249811 8.826492 39 H 9.038658 7.190323 6.928532 7.044336 7.142353 40 H 7.165387 5.052527 4.618476 4.582889 4.722865 41 H 4.418940 3.873268 2.715411 3.788724 3.673365 42 H 5.406033 6.148924 5.411202 6.114230 6.043619 43 H 4.481840 5.046267 4.675637 5.087273 5.452009 44 H 2.665273 1.087374 2.178344 2.673549 4.141054 45 H 3.283886 1.087797 2.157249 2.833811 4.199325 46 H 6.142455 4.161613 2.760311 2.154087 1.087939 47 H 6.760148 4.691456 3.500069 2.167306 1.088796 48 H 5.807271 4.235994 2.801834 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222531 1.366979 0.000000 19 C 7.718652 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466034 4.221482 0.000000 21 C 4.709607 3.022228 2.496052 3.710362 1.397613 22 C 5.960957 4.396482 3.763632 2.447626 2.416317 23 C 6.306992 5.195600 4.259284 1.428136 2.793349 24 C 5.522067 4.930385 3.751823 2.449279 2.415919 25 C 4.142014 3.752915 2.477636 3.712920 1.397101 26 C 3.835454 6.193556 5.732098 10.294083 6.750919 27 C 4.835447 7.200591 6.552169 10.588694 7.394056 28 C 6.077622 8.476373 7.895286 11.935724 8.770105 29 C 6.520179 8.906952 8.515510 12.945052 9.535680 30 C 5.821419 8.120834 7.908250 12.713395 9.053193 31 C 4.491693 6.768291 6.556201 11.450785 7.717604 32 H 7.019724 8.422449 7.637381 9.956719 7.914716 33 H 5.498905 7.237810 7.041693 11.446369 8.022499 34 H 2.529531 4.276040 3.264167 7.120493 3.851953 35 H 2.116087 4.252486 4.323020 9.779634 5.689178 36 H 3.481332 1.075997 2.203986 6.591134 2.927953 37 H 4.814710 2.731865 2.718730 4.574226 2.152968 38 H 6.848465 5.060191 4.636395 2.663075 3.397059 39 H 6.161832 5.866958 4.619033 2.666451 3.396345 40 H 3.756426 4.016533 2.671388 4.586375 2.141196 41 H 4.860433 7.124755 6.299125 9.863630 6.960389 42 H 7.577931 9.966656 9.588025 13.970052 10.605074 43 H 6.461996 8.660896 8.591089 13.577662 9.806503 44 H 3.060617 4.679172 4.609134 9.551290 5.750793 45 H 2.612789 3.914369 3.434862 7.858003 4.297227 46 H 2.746479 4.795086 4.156553 8.493001 5.033081 47 H 2.700464 4.527346 4.398590 9.380571 5.563002 48 H 3.426835 5.714415 5.382093 10.168003 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006723 9.053891 9.029220 7.937266 6.724690 27 C 8.714702 9.636473 9.416524 8.208719 7.112202 28 C 10.091516 11.018852 10.782770 9.556896 8.479010 29 C 10.813085 11.837587 11.731428 10.566280 9.411066 30 C 10.258627 11.376342 11.430813 10.364252 9.128768 31 C 8.899555 10.035881 10.144047 9.126353 7.864617 32 H 8.766199 9.322815 9.097464 8.272111 7.647428 33 H 8.957881 10.007942 10.220199 9.410073 8.289027 34 H 5.171741 6.047486 5.879178 4.757093 3.587603 35 H 6.790274 8.055143 8.380817 7.520632 6.149030 36 H 2.920027 4.238648 5.259850 5.269691 4.275328 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859349 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304942 9.114516 8.760840 7.496314 6.497341 42 H 11.888737 12.904885 12.773584 11.589034 10.452534 43 H 10.959302 12.127323 12.268066 11.252487 9.987170 44 H 6.678131 7.855392 8.218798 7.485602 6.241784 45 H 5.251065 6.310043 6.565208 5.828767 4.665920 46 H 6.391698 7.365625 7.231930 6.067387 4.845286 47 H 6.770580 7.910636 8.043877 7.063524 5.760934 48 H 7.795469 8.883879 8.868127 7.746126 6.474169 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398947 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219428 5.217222 5.837742 6.421958 6.417096 33 H 3.299341 4.156623 4.572536 4.310196 3.475504 34 H 3.183463 3.589357 4.971581 5.853326 5.616082 35 H 2.703267 3.936446 4.873789 4.939437 4.025436 36 H 7.237581 8.269568 9.538231 9.933408 9.099125 37 H 8.289509 9.135568 10.493403 11.097892 10.419959 38 H 10.022317 10.652041 12.034729 12.820200 12.310172 39 H 8.176295 8.266918 9.568599 10.673197 10.610430 40 H 5.921105 6.188402 7.535816 8.523244 8.337647 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160340 1.079989 44 H 2.875973 4.168969 5.145555 5.204552 4.236069 45 H 3.446108 4.434946 5.672230 6.126197 5.453393 46 H 3.356479 3.618673 4.725460 5.487674 5.321955 47 H 3.999979 4.622964 5.535496 5.919133 5.450322 48 H 2.664988 3.048437 3.806709 4.220468 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842044 0.000000 33 H 2.878342 4.148060 0.000000 34 H 4.418751 5.252809 5.157668 0.000000 35 H 2.790451 7.032592 4.431226 3.528528 0.000000 36 H 7.750778 9.266371 8.091043 5.310265 5.194024 37 H 9.043797 9.166864 9.002311 5.702562 6.803448 38 H 10.955903 10.101521 10.795763 7.067898 8.924634 39 H 9.443337 8.329717 9.800522 5.026520 8.055898 40 H 7.130442 7.186662 7.784754 2.795176 5.600133 41 H 3.357012 5.088632 4.841891 3.145998 4.416491 42 H 3.376704 7.120460 5.082394 6.901677 5.937981 43 H 2.127786 7.110618 3.742443 6.533519 4.513868 44 H 2.948573 5.147010 2.581323 3.520628 2.464787 45 H 4.132133 4.646099 3.732569 2.361636 3.245272 46 H 4.347503 7.416417 6.336801 2.607520 3.053049 47 H 4.501471 8.586360 6.694002 3.903179 2.518050 48 H 3.199105 7.636130 5.733030 3.698609 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281172 4.940367 4.283844 0.000000 40 H 4.740901 4.280255 4.940613 2.472532 0.000000 41 H 8.198208 8.838703 10.154478 7.450107 5.522668 42 H 10.988246 12.176653 13.892002 11.657944 9.545077 43 H 9.585843 11.034342 13.026408 11.553245 9.242457 44 H 5.546346 6.652832 8.645550 8.045803 5.849792 45 H 4.817958 5.401883 7.141788 6.379187 4.346125 46 H 5.810464 6.836008 8.392482 6.285605 3.953919 47 H 5.427328 6.972954 8.846540 7.466381 5.083461 48 H 6.717026 8.086100 9.876452 7.999752 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521893 0.000000 44 H 4.625730 6.213777 4.689125 0.000000 45 H 4.473073 7.183201 6.118079 1.769819 0.000000 46 H 3.387626 6.440854 6.183996 4.647810 4.310879 47 H 4.739939 6.824278 6.074696 4.784560 4.893267 48 H 3.332810 5.111113 4.706335 4.428245 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3109881307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2711855643 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000185 -0.000086 0.000055 Rot= 1.000000 0.000002 0.000003 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000274 -0.000001598 -0.000001722 2 9 -0.000000118 -0.000000520 -0.000000515 3 9 0.000002418 0.000001727 0.000001083 4 8 0.000000676 0.000000617 0.000001063 5 7 -0.000001742 0.000000896 0.000000638 6 7 -0.000001134 0.000000802 0.000001257 7 7 -0.000002114 0.000000794 0.000001484 8 7 0.000000101 -0.000000674 -0.000000140 9 7 -0.000001221 0.000000383 0.000001015 10 6 -0.000001022 0.000001150 0.000002114 11 6 -0.000000800 0.000000456 0.000000769 12 6 -0.000000506 -0.000000351 0.000000331 13 6 0.000000264 0.000000002 -0.000000583 14 6 0.000000583 -0.000000236 -0.000000933 15 6 0.000001530 -0.000000073 -0.000000922 16 6 -0.000000149 -0.000001118 -0.000000698 17 6 -0.000001016 -0.000001402 -0.000001380 18 6 0.000000015 -0.000001018 -0.000001272 19 6 -0.000000860 0.000000272 0.000000639 20 6 -0.000000621 -0.000000645 -0.000000281 21 6 -0.000001389 -0.000000968 -0.000000749 22 6 -0.000001667 -0.000000511 -0.000000267 23 6 -0.000001073 0.000000004 0.000000208 24 6 -0.000000359 0.000000244 0.000000330 25 6 -0.000000448 0.000000203 0.000000094 26 6 0.000001245 -0.000000230 0.000000118 27 6 0.000001320 0.000000936 0.000000874 28 6 0.000001685 0.000001155 0.000000853 29 6 0.000002051 0.000000741 -0.000000025 30 6 0.000000857 0.000000371 -0.000000094 31 6 0.000001035 -0.000000134 -0.000000129 32 1 -0.000001273 0.000001779 0.000002408 33 1 -0.000001028 0.000000204 0.000000670 34 1 0.000000229 0.000000667 -0.000000608 35 1 0.000000693 -0.000001120 -0.000001046 36 1 -0.000001064 -0.000001946 -0.000001760 37 1 -0.000001535 -0.000001423 -0.000000970 38 1 -0.000001936 -0.000000887 -0.000000306 39 1 0.000000110 0.000000743 0.000000731 40 1 0.000000457 0.000000221 0.000000132 41 1 0.000001352 0.000001350 0.000000685 42 1 0.000002003 0.000000943 0.000000523 43 1 0.000000882 -0.000000017 -0.000000348 44 1 -0.000000896 -0.000000242 -0.000000289 45 1 -0.000000962 -0.000000244 0.000000076 46 1 0.000001718 -0.000000099 -0.000000750 47 1 0.000001917 -0.000000810 -0.000001539 48 1 0.000002067 -0.000000397 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000001017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000907 RMS 0.000000134 Search for a local minimum. Step number 118 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= -1.43D-08 DEPred=-1.43D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00271 0.00337 0.00571 0.00666 Eigenvalues --- 0.00686 0.00845 0.01047 0.01391 0.01509 Eigenvalues --- 0.01629 0.01833 0.01931 0.01938 0.02035 Eigenvalues --- 0.02088 0.02140 0.02155 0.02162 0.02184 Eigenvalues --- 0.02221 0.02233 0.02246 0.02255 0.02293 Eigenvalues --- 0.02325 0.02385 0.02458 0.02551 0.02652 Eigenvalues --- 0.02699 0.03276 0.03619 0.04000 0.04506 Eigenvalues --- 0.04801 0.05033 0.05137 0.05503 0.05568 Eigenvalues --- 0.05672 0.05747 0.05832 0.06553 0.06708 Eigenvalues --- 0.08140 0.08500 0.08837 0.09291 0.11644 Eigenvalues --- 0.13288 0.13609 0.14230 0.14328 0.14784 Eigenvalues --- 0.15063 0.15434 0.15705 0.15793 0.15841 Eigenvalues --- 0.15908 0.15949 0.15993 0.16342 0.16971 Eigenvalues --- 0.17362 0.17800 0.19604 0.20272 0.20920 Eigenvalues --- 0.21744 0.22014 0.22278 0.22537 0.22915 Eigenvalues --- 0.23109 0.23480 0.24105 0.24629 0.24709 Eigenvalues --- 0.25031 0.25191 0.26612 0.27326 0.27557 Eigenvalues --- 0.28163 0.28383 0.28962 0.30535 0.31444 Eigenvalues --- 0.32701 0.33902 0.35332 0.36309 0.36698 Eigenvalues --- 0.36979 0.38428 0.40111 0.41217 0.42467 Eigenvalues --- 0.42964 0.43334 0.44255 0.45009 0.45672 Eigenvalues --- 0.45922 0.46223 0.46761 0.46950 0.47180 Eigenvalues --- 0.48404 0.48725 0.49005 0.49540 0.49739 Eigenvalues --- 0.50012 0.51214 0.51555 0.52233 0.53262 Eigenvalues --- 0.53398 0.55391 0.55949 0.57961 0.59863 Eigenvalues --- 0.60409 0.60799 0.61926 0.62053 0.63386 Eigenvalues --- 0.64610 0.64828 0.65669 0.66897 0.67966 Eigenvalues --- 0.73905 0.77676 1.37331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.38385334D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99825 0.00175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 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D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 -0.00000 0.00000 -0.00000 -0.00627 D118 3.12993 -0.00000 -0.00000 -0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 -0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 -0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.373077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904995 8.064263 6.675681 2 9 0 -1.752089 11.004197 3.035849 3 9 0 2.296316 9.258789 -0.100032 4 8 0 1.182299 8.323110 4.443768 5 7 0 1.088868 11.261552 5.002159 6 7 0 2.345376 11.047033 5.440355 7 7 0 2.230179 12.965973 4.247764 8 7 0 -0.469176 7.321268 6.504810 9 7 0 3.560771 4.031857 12.060178 10 6 0 2.985817 12.095767 4.963111 11 6 0 1.043368 12.403345 4.290506 12 6 0 0.041203 10.303147 5.229382 13 6 0 0.060701 9.131446 4.219258 14 6 0 -1.251240 8.299384 4.378402 15 6 0 -1.236362 7.070974 3.468123 16 6 0 -1.416647 7.872527 5.805723 17 6 0 -2.172762 7.350934 8.051044 18 6 0 -0.872585 7.022500 7.785897 19 6 0 2.813048 4.542569 11.337325 20 6 0 0.073907 6.393684 8.712179 21 6 0 -0.174356 6.353320 10.086973 22 6 0 0.717544 5.746433 10.949451 23 6 0 1.888253 5.170108 10.448212 24 6 0 2.150196 5.213584 9.076942 25 6 0 1.249503 5.820102 8.221396 26 6 0 0.169079 9.642183 2.794993 27 6 0 1.207093 9.217000 1.972980 28 6 0 1.289288 9.684018 0.674067 29 6 0 0.369477 10.570371 0.144969 30 6 0 -0.666697 11.007041 0.957907 31 6 0 -0.744669 10.537902 2.253325 32 1 0 4.037234 12.242229 5.144344 33 1 0 0.133763 12.770098 3.844087 34 1 0 1.064419 7.914943 5.314800 35 1 0 -2.087819 8.945204 4.109634 36 1 0 -2.732572 7.191865 8.956074 37 1 0 -1.064053 6.817173 10.490092 38 1 0 0.522161 5.721143 12.011689 39 1 0 3.056750 4.769681 8.691764 40 1 0 1.444445 5.849695 7.159625 41 1 0 1.945717 8.532845 2.358653 42 1 0 0.472461 10.911532 -0.874153 43 1 0 -1.409210 11.707129 0.604458 44 1 0 -0.910997 10.826167 5.183058 45 1 0 0.174130 9.901058 6.231359 46 1 0 -0.369851 6.454995 3.699079 47 1 0 -2.138618 6.477994 3.608783 48 1 0 -1.178032 7.372879 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818794 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664162 4.216764 4.771022 0.000000 5 N 5.382776 3.464628 5.612606 2.992486 0.000000 6 N 6.163550 4.751074 5.822037 3.125010 1.347904 7 N 7.502770 4.601713 5.714098 4.763680 2.185579 8 N 2.552343 5.219533 7.417942 2.824703 4.495698 9 N 9.330555 12.580880 13.296254 9.059894 10.401655 10 C 7.340817 5.230069 5.844594 4.213708 2.072644 11 C 6.332950 3.368436 5.543910 4.085475 1.346184 12 C 3.972967 2.918725 5.880380 2.416575 1.437975 13 C 3.996029 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793271 2.434533 3.826175 15 C 3.749585 3.990373 5.477050 2.893034 5.031988 16 C 1.734580 4.194291 7.112367 2.968580 4.290549 17 C 1.713660 6.218962 9.489606 5.021355 5.935223 18 C 2.539399 6.260224 8.788106 4.133275 5.437468 19 C 8.174918 11.467677 12.382361 8.029505 9.394246 20 C 3.976433 7.537362 9.529061 4.813580 6.204074 21 C 4.692614 8.592918 10.877548 6.129139 7.179263 22 C 6.063022 9.816734 11.701292 7.012785 8.119402 23 C 6.751545 10.110974 11.320303 6.818587 8.210005 24 C 6.280715 9.233300 10.030049 5.663238 7.369409 25 C 4.968435 7.923023 9.064577 4.532112 6.324450 26 C 5.196105 2.367273 3.612935 2.342014 2.887897 27 C 6.352437 3.616700 2.342122 2.627632 3.656514 28 C 7.498999 4.070732 1.339461 4.009260 4.610982 29 C 7.723531 3.611985 2.343712 4.918388 4.958584 30 C 6.809027 2.344339 3.599315 4.772159 4.416193 31 C 5.508460 1.358186 4.052408 3.662861 3.382546 32 H 8.245904 6.284484 6.279744 4.899077 3.110434 33 H 6.276692 2.707045 5.706313 4.608118 2.128161 34 H 4.198874 4.761284 5.713483 0.969119 3.361270 35 H 2.833448 2.346313 6.086072 3.345493 4.031552 36 H 2.447652 7.109450 10.562904 6.080036 6.840994 37 H 4.415205 8.577314 11.375601 6.623592 7.382749 38 H 6.760813 10.660609 12.741913 8.029909 8.952698 39 H 7.103610 9.694509 9.900810 5.846870 7.722055 40 H 4.904706 7.334320 8.065372 3.682714 5.836890 41 H 6.510431 4.498883 2.587479 2.230359 3.894631 42 H 8.747236 4.499481 2.580169 5.956852 5.918912 43 H 7.236546 2.554084 4.496843 5.736533 5.077274 44 H 3.719148 2.312928 6.376094 3.345704 2.054689 45 H 3.612790 3.890825 6.708404 2.588784 2.049053 46 H 4.228103 4.800593 5.422448 2.540390 5.189303 47 H 3.536870 4.578665 6.415354 3.889748 5.936378 48 H 4.640895 3.726992 4.690210 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789164 6.651577 0.000000 9 N 9.721725 11.942476 7.610704 0.000000 10 C 1.318245 1.356455 6.091770 10.757583 0.000000 11 C 2.203851 1.314115 5.746167 11.695595 2.078488 12 C 2.430450 3.584108 3.283109 9.918479 3.457620 13 C 3.221846 4.405797 2.963319 9.986808 4.230464 14 C 4.648975 5.823607 2.467781 10.018828 5.719009 15 C 5.703296 6.883005 3.142083 10.299132 6.731295 16 C 4.935970 6.455213 1.300119 8.868126 6.158526 17 C 6.394562 8.085759 2.300854 7.743567 7.658963 18 C 5.661600 7.580924 1.375931 6.846025 6.970899 19 C 8.792101 11.025215 6.468954 1.158634 9.884901 20 C 6.125199 8.232588 2.455164 5.380106 7.419467 21 C 7.069021 9.143595 3.722329 4.820156 8.319637 22 C 7.816414 9.966064 4.862432 3.501061 9.016394 23 C 7.734716 9.966844 5.073005 2.586768 8.902568 24 C 6.876917 9.133832 4.233120 3.505125 8.061409 25 C 6.021291 8.234984 2.855525 4.824524 7.281153 26 C 3.702406 4.172080 4.422302 11.350022 4.319123 27 C 4.082572 4.502904 5.190487 11.583483 4.515755 28 C 5.068592 4.942449 6.532407 12.913175 5.204867 29 C 5.672081 5.102357 7.190798 13.960972 5.690920 30 C 5.400603 4.801298 6.662737 13.776251 5.528819 31 C 4.468193 4.327012 5.338329 12.531552 4.866869 32 H 2.092486 2.143154 6.809879 10.745510 1.076927 33 H 3.226183 2.143895 6.093664 12.474190 3.137061 34 H 3.386237 5.292492 2.029899 8.173754 4.614623 35 H 5.083476 5.901760 3.315726 10.920563 6.032931 36 H 7.280670 8.951950 3.338923 7.695927 8.525959 37 H 7.417262 9.360896 4.060846 5.622469 8.649424 38 H 8.652840 10.755623 5.819696 3.476951 9.817733 39 H 7.105130 9.360105 4.870885 3.484915 8.220671 40 H 5.547963 7.729019 2.501251 5.639042 6.798082 41 H 3.997218 4.827243 4.948762 10.816047 4.534250 42 H 6.587806 5.791747 8.259889 14.972125 6.464753 43 H 6.157804 5.301275 7.411720 14.657559 6.202029 44 H 3.273981 3.914146 3.771810 10.651486 4.104318 45 H 2.579390 4.189951 2.672815 8.938233 3.785602 46 H 5.611712 7.032356 2.938097 9.551407 6.684055 47 H 6.658601 7.847837 3.447480 10.482972 7.723562 48 H 5.917154 6.798899 4.142321 11.246165 6.789023 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892302 2.506852 1.498936 2.477773 17 C 7.071916 4.645319 4.779243 3.903468 4.685978 18 C 6.696427 4.258336 4.247304 3.658529 4.333342 19 C 10.704262 8.841626 8.905060 8.891496 9.204069 20 C 7.523767 5.235919 5.261355 4.916231 5.447536 21 C 8.466681 6.264487 6.496408 6.126550 6.741814 22 C 9.421368 7.344404 7.562093 7.319313 7.844897 23 C 9.536817 7.549561 7.604736 7.516074 7.880237 24 C 8.707910 6.719763 6.581240 6.570251 6.810104 25 C 7.670298 5.523571 5.328729 5.212404 5.507977 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943415 3.625350 2.523350 3.559702 3.579295 28 C 4.531428 4.763604 3.792511 4.700382 4.584065 29 C 4.582511 5.102002 4.331937 5.070115 5.086044 30 C 3.997525 4.386580 3.831889 4.401464 4.703012 31 C 3.290450 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132794 6.640832 7.573797 33 H 1.077581 2.830805 3.658672 4.710734 5.873551 34 H 4.603843 2.599574 1.920297 2.527234 3.068565 35 H 4.668596 2.762351 2.159361 1.090497 2.156212 36 H 7.948885 5.591256 5.831104 4.937208 5.689540 37 H 8.607056 6.406925 6.778222 6.291640 7.028666 38 H 10.224487 8.199132 8.518514 8.249808 8.826492 39 H 9.038673 7.190331 6.928536 7.044336 7.142352 40 H 7.165405 5.052540 4.618484 4.582891 4.722863 41 H 4.418943 3.873270 2.715411 3.788724 3.673366 42 H 5.406029 6.148923 5.411201 6.114230 6.043618 43 H 4.481831 5.046265 4.675635 5.087272 5.452008 44 H 2.665274 1.087374 2.178346 2.673550 4.141055 45 H 3.283888 1.087797 2.157248 2.833812 4.199325 46 H 6.142462 4.161618 2.760316 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235993 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193555 5.732097 10.294080 6.750918 27 C 4.835446 7.200589 6.552167 10.588690 7.394053 28 C 6.077621 8.476371 7.895284 11.935720 8.770102 29 C 6.520179 8.906951 8.515509 12.945048 9.535679 30 C 5.821419 8.120834 7.908249 12.713392 9.053192 31 C 4.491693 6.768291 6.556201 11.450783 7.717604 32 H 7.019725 8.422454 7.637388 9.956727 7.914726 33 H 5.498908 7.237810 7.041697 11.446372 8.022504 34 H 2.529525 4.276036 3.264163 7.120493 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203985 6.591133 2.927952 37 H 4.814708 2.731866 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586374 2.141196 41 H 4.860433 7.124753 6.299123 9.863626 6.960386 42 H 7.577930 9.966655 9.588024 13.970048 10.605073 43 H 6.461996 8.660895 8.591088 13.577659 9.806502 44 H 3.060618 4.679171 4.609136 9.551289 5.750795 45 H 2.612791 3.914371 3.434866 7.858002 4.297231 46 H 2.746475 4.795080 4.156547 8.492998 5.033076 47 H 2.700465 4.527348 4.398592 9.380577 5.563005 48 H 3.426835 5.714415 5.382091 10.168000 6.486017 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053887 9.029217 7.937266 6.724691 27 C 8.714697 9.636468 9.416520 8.208718 7.112202 28 C 10.091511 11.018846 10.782766 9.556895 8.479010 29 C 10.813081 11.837582 11.731425 10.566280 9.411067 30 C 10.258624 11.376338 11.430810 10.364253 9.128769 31 C 8.899552 10.035878 10.144045 9.126354 7.864619 32 H 8.766203 9.322819 9.097473 8.272127 7.647445 33 H 8.957880 10.007940 10.220203 9.410084 8.289039 34 H 5.171738 6.047483 5.879178 4.757096 3.587606 35 H 6.790271 8.055140 8.380815 7.520631 6.149030 36 H 2.920027 4.238647 5.259848 5.269689 4.275326 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304936 9.114510 8.760836 7.496313 6.497341 42 H 11.888732 12.904880 12.773580 11.589033 10.452534 43 H 10.959299 12.127319 12.268064 11.252488 9.987171 44 H 6.678127 7.855388 8.218798 7.485607 6.241791 45 H 5.251062 6.310040 6.565208 5.828773 4.665928 46 H 6.391693 7.365621 7.231926 6.067384 4.845281 47 H 6.770584 7.910641 8.043882 7.063527 5.760936 48 H 7.795466 8.883877 8.868123 7.746122 6.474165 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384856 1.379956 32 H 5.219416 5.217207 5.837724 6.421939 6.417079 33 H 3.299348 4.156631 4.572543 4.310201 3.475505 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237580 8.269567 9.538230 9.933407 9.099125 37 H 8.289502 9.135561 10.493396 11.097886 10.419954 38 H 10.022310 10.652033 12.034722 12.820194 12.310166 39 H 8.176297 8.266918 9.568600 10.673198 10.610432 40 H 5.921110 6.188406 7.535819 8.523247 8.337652 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168972 5.145557 5.204555 4.236071 45 H 3.446107 4.434944 5.672228 6.126196 5.453391 46 H 3.356484 3.618679 4.725466 5.487679 5.321960 47 H 3.999976 4.622963 5.535493 5.919129 5.450317 48 H 2.664986 3.048434 3.806706 4.220467 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842030 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418749 5.252817 5.157679 0.000000 35 H 2.790452 7.032586 4.431226 3.528522 0.000000 36 H 7.750778 9.266376 8.091043 5.310260 5.194024 37 H 9.043791 9.166864 9.002304 5.702556 6.803444 38 H 10.955897 10.101521 10.795756 7.067894 8.924631 39 H 9.443339 8.329737 9.800536 5.026524 8.055898 40 H 7.130448 7.186682 7.784771 2.795183 5.600135 41 H 3.357011 5.088619 4.841901 3.145996 4.416491 42 H 3.376703 7.120441 5.082399 6.901674 5.937981 43 H 2.127785 7.110601 3.742441 6.533517 4.513868 44 H 2.948576 5.147011 2.581325 3.520633 2.464786 45 H 4.132132 4.646100 3.732571 2.361641 3.245272 46 H 4.347507 7.416418 6.336811 2.607514 3.053049 47 H 4.501468 8.586355 6.694001 3.903173 2.518046 48 H 3.199106 7.636118 5.733033 3.698598 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198206 8.838696 10.154471 7.450107 5.522671 42 H 10.988245 12.176647 13.891995 11.657944 9.545079 43 H 9.585843 11.034336 13.026402 11.553247 9.242462 44 H 5.546344 6.652824 8.645543 8.045810 5.849804 45 H 4.817958 5.401876 7.141781 6.379195 4.346139 46 H 5.810458 6.836004 8.392479 6.285601 3.953914 47 H 5.427331 6.972958 8.846547 7.466384 5.083461 48 H 6.717026 8.086098 9.876450 7.999746 5.623559 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213780 4.689125 0.000000 45 H 4.473072 7.183200 6.118077 1.769820 0.000000 46 H 3.387633 6.440858 6.184000 4.647814 4.310882 47 H 4.739940 6.824273 6.074690 4.784559 4.893268 48 H 3.332806 5.111111 4.706336 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115036781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717010985 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000009 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000404 -0.000001670 -0.000001718 2 9 0.000000047 -0.000000548 -0.000000694 3 9 0.000002388 0.000001740 0.000001081 4 8 0.000000483 0.000000515 0.000000450 5 7 -0.000000911 0.000000396 0.000000968 6 7 -0.000001262 0.000000925 0.000001223 7 7 -0.000001417 0.000001250 0.000001602 8 7 -0.000000059 -0.000000480 -0.000000583 9 7 -0.000001227 0.000000479 0.000000841 10 6 -0.000001345 0.000001134 0.000001912 11 6 -0.000001161 0.000000284 0.000000854 12 6 -0.000000678 -0.000000063 0.000000155 13 6 0.000000395 0.000000021 -0.000000090 14 6 0.000000628 -0.000000626 -0.000000805 15 6 0.000001730 -0.000000416 -0.000000961 16 6 0.000000152 -0.000000844 -0.000000919 17 6 -0.000000781 -0.000001474 -0.000001374 18 6 -0.000000333 -0.000000942 -0.000000901 19 6 -0.000001167 0.000000273 0.000000715 20 6 -0.000000670 -0.000000652 -0.000000357 21 6 -0.000001271 -0.000000927 -0.000000606 22 6 -0.000001486 -0.000000654 -0.000000256 23 6 -0.000000868 -0.000000091 0.000000219 24 6 -0.000000288 0.000000292 0.000000420 25 6 -0.000000125 0.000000024 0.000000031 26 6 0.000001047 0.000000257 0.000000012 27 6 0.000001308 0.000000985 0.000000561 28 6 0.000001907 0.000001021 0.000000802 29 6 0.000001789 0.000000768 0.000000256 30 6 0.000001037 0.000000287 -0.000000137 31 6 0.000000679 -0.000000116 -0.000000034 32 1 -0.000001483 0.000001759 0.000002382 33 1 -0.000001162 0.000000170 0.000000522 34 1 0.000000348 0.000000494 0.000000139 35 1 0.000000452 -0.000000884 -0.000001144 36 1 -0.000001154 -0.000001922 -0.000001675 37 1 -0.000001689 -0.000001390 -0.000000938 38 1 -0.000001969 -0.000000907 -0.000000310 39 1 0.000000093 0.000000755 0.000000784 40 1 0.000000363 0.000000254 0.000000163 41 1 0.000001460 0.000001249 0.000000756 42 1 0.000002041 0.000001047 0.000000358 43 1 0.000000888 -0.000000002 -0.000000417 44 1 -0.000000913 -0.000000538 -0.000000253 45 1 -0.000000994 -0.000000160 0.000000099 46 1 0.000001749 -0.000000003 -0.000000684 47 1 0.000001822 -0.000000848 -0.000001518 48 1 0.000002012 -0.000000225 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000039 Search for a local minimum. Step number 119 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 28 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 48 50 54 55 56 57 58 59 60 61 62 64 65 67 69 70 71 72 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 93 94 95 96 100 101 102 103 104 105 107 109 110 111 112 113 114 115 116 117 118 119 DE= 3.59D-11 DEPred=-1.37D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00239 0.00344 0.00431 0.00578 Eigenvalues --- 0.00643 0.00857 0.01006 0.01192 0.01372 Eigenvalues --- 0.01548 0.01695 0.01876 0.01930 0.02027 Eigenvalues --- 0.02091 0.02118 0.02154 0.02161 0.02190 Eigenvalues --- 0.02212 0.02223 0.02233 0.02261 0.02282 Eigenvalues --- 0.02302 0.02356 0.02454 0.02571 0.02596 Eigenvalues --- 0.02663 0.03267 0.03906 0.04293 0.04521 Eigenvalues --- 0.04787 0.05050 0.05130 0.05328 0.05534 Eigenvalues --- 0.05673 0.05687 0.05716 0.06285 0.07007 Eigenvalues --- 0.07940 0.08407 0.09010 0.09509 0.11629 Eigenvalues --- 0.13268 0.13405 0.14152 0.14175 0.14443 Eigenvalues --- 0.14930 0.15345 0.15723 0.15789 0.15859 Eigenvalues --- 0.15900 0.15925 0.15988 0.16308 0.16864 Eigenvalues --- 0.17445 0.18025 0.19309 0.19524 0.20802 Eigenvalues --- 0.21577 0.22092 0.22114 0.22450 0.22879 Eigenvalues --- 0.23050 0.23265 0.23791 0.24319 0.24576 Eigenvalues --- 0.24905 0.25074 0.26165 0.27260 0.27549 Eigenvalues --- 0.27885 0.28484 0.28993 0.30502 0.31302 Eigenvalues --- 0.32874 0.33476 0.33935 0.35476 0.36226 Eigenvalues --- 0.36809 0.37407 0.38628 0.41124 0.42502 Eigenvalues --- 0.42989 0.44314 0.44387 0.45202 0.45440 Eigenvalues --- 0.45971 0.46129 0.46899 0.46990 0.47521 Eigenvalues --- 0.48276 0.48790 0.49227 0.49524 0.49863 Eigenvalues --- 0.50489 0.50952 0.51364 0.52227 0.52732 Eigenvalues --- 0.54123 0.54461 0.57834 0.58395 0.60145 Eigenvalues --- 0.60685 0.61996 0.62235 0.63700 0.64648 Eigenvalues --- 0.64960 0.65652 0.65973 0.66987 0.72048 Eigenvalues --- 0.75029 0.77506 1.36118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.01124608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.53933895D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 0.00000 0.00000 -0.00000 -0.00000 3.12659 D105 0.03258 0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 0.00000 0.00000 -3.13191 D113 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.019949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905005 8.064238 6.675672 2 9 0 -1.752098 11.004190 3.035857 3 9 0 2.296316 9.258812 -0.100030 4 8 0 1.182296 8.323101 4.443759 5 7 0 1.088880 11.261537 5.002155 6 7 0 2.345387 11.047012 5.440351 7 7 0 2.230201 12.965950 4.247757 8 7 0 -0.469177 7.321274 6.504810 9 7 0 3.560774 4.031881 12.060192 10 6 0 2.985835 12.095742 4.963108 11 6 0 1.043387 12.403329 4.290501 12 6 0 0.041209 10.303139 5.229381 13 6 0 0.060699 9.131439 4.219256 14 6 0 -1.251245 8.299382 4.378401 15 6 0 -1.236373 7.070976 3.468117 16 6 0 -1.416652 7.872520 5.805719 17 6 0 -2.172770 7.350916 8.051038 18 6 0 -0.872588 7.022496 7.785896 19 6 0 2.813053 4.542589 11.337334 20 6 0 0.073907 6.393688 8.712181 21 6 0 -0.174365 6.353314 10.086973 22 6 0 0.717537 5.746431 10.949453 23 6 0 1.888256 5.170122 10.448218 24 6 0 2.150206 5.213610 9.076950 25 6 0 1.249512 5.820122 8.221402 26 6 0 0.169074 9.642183 2.794994 27 6 0 1.207090 9.217009 1.972980 28 6 0 1.289285 9.684033 0.674070 29 6 0 0.369471 10.570387 0.144976 30 6 0 -0.666704 11.007049 0.957916 31 6 0 -0.744676 10.537903 2.253331 32 1 0 4.037251 12.242199 5.144342 33 1 0 0.133784 12.770084 3.844077 34 1 0 1.064419 7.914934 5.314789 35 1 0 -2.087821 8.945207 4.109635 36 1 0 -2.732581 7.191841 8.956066 37 1 0 -1.064070 6.817154 10.490089 38 1 0 0.522148 5.721133 12.011690 39 1 0 3.056769 4.769720 8.691776 40 1 0 1.444462 5.849725 7.159632 41 1 0 1.945717 8.532856 2.358651 42 1 0 0.472456 10.911554 -0.874144 43 1 0 -1.409219 11.707138 0.604469 44 1 0 -0.910988 10.826166 5.183056 45 1 0 0.174132 9.901049 6.231358 46 1 0 -0.369858 6.455000 3.699060 47 1 0 -2.138625 6.477992 3.608785 48 1 0 -1.178058 7.372885 2.423911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818793 0.000000 3 F 8.625015 5.410156 0.000000 4 O 4.664170 4.216764 4.771018 0.000000 5 N 5.382797 3.464638 5.612584 2.992481 0.000000 6 N 6.163568 4.751085 5.822018 3.125007 1.347904 7 N 7.502793 4.601729 5.714062 4.763672 2.185579 8 N 2.552342 5.219520 7.417946 2.824704 4.495686 9 N 9.330555 12.580871 13.296264 9.059899 10.401637 10 C 7.340838 5.230085 5.844568 4.213704 2.072645 11 C 6.332973 3.368450 5.543878 4.085468 1.346184 12 C 3.972985 2.918727 5.880370 2.416575 1.437975 13 C 3.996036 2.862492 4.865227 1.400641 2.491466 14 C 2.840365 3.060925 5.793275 2.434534 3.826175 15 C 3.749575 3.990362 5.477060 2.893036 5.031985 16 C 1.734580 4.194284 7.112370 2.968584 4.290553 17 C 1.713660 6.218956 9.489611 5.021363 5.935235 18 C 2.539398 6.260215 8.788111 4.133280 5.437466 19 C 8.174919 11.467668 12.382369 8.029509 9.394228 20 C 3.976433 7.537351 9.529066 4.813584 6.204064 21 C 4.692614 8.592911 10.877555 6.129148 7.179263 22 C 6.063023 9.816726 11.701300 7.012794 8.119399 23 C 6.751545 10.110965 11.320310 6.818591 8.209990 24 C 6.280715 9.233288 10.030053 5.663236 7.369382 25 C 4.968436 7.923011 9.064580 4.532109 6.324425 26 C 5.196108 2.367273 3.612934 2.342013 2.887890 27 C 6.352442 3.616700 2.342121 2.627628 3.656496 28 C 7.499003 4.070733 1.339461 4.009256 4.610965 29 C 7.723534 3.611985 2.343712 4.918385 4.958571 30 C 6.809028 2.344340 3.599315 4.772157 4.416187 31 C 5.508461 1.358186 4.052409 3.662860 3.382545 32 H 8.245924 6.284500 6.279721 4.899073 3.110435 33 H 6.276716 2.707057 5.706273 4.608108 2.128161 34 H 4.198884 4.761281 5.713479 0.969118 3.361263 35 H 2.833451 2.346299 6.086073 3.345492 4.031551 36 H 2.447653 7.109446 10.562909 6.080044 6.841009 37 H 4.415205 8.577308 11.375610 6.623605 7.382760 38 H 6.760814 10.660603 12.741923 8.029920 8.952700 39 H 7.103610 9.694495 9.900812 5.846863 7.722019 40 H 4.904707 7.334305 8.065372 3.682701 5.836853 41 H 6.510436 4.498882 2.587478 2.230354 3.894609 42 H 8.747238 4.499481 2.580170 5.956849 5.918898 43 H 7.236546 2.554085 4.496844 5.736532 5.077273 44 H 3.719174 2.312925 6.376080 3.345705 2.054689 45 H 3.612807 3.890824 6.708398 2.588789 2.049056 46 H 4.228102 4.800579 5.422446 2.540386 5.189294 47 H 3.536851 4.578658 6.415369 3.889746 5.936377 48 H 4.640883 3.726979 4.690232 3.248687 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789151 6.651564 0.000000 9 N 9.721703 11.942451 7.610708 0.000000 10 C 1.318245 1.356455 6.091757 10.757556 0.000000 11 C 2.203851 1.314115 5.746155 11.695575 2.078488 12 C 2.430451 3.584109 3.283098 9.918467 3.457622 13 C 3.221846 4.405795 2.963314 9.986806 4.230464 14 C 4.648975 5.823606 2.467781 10.018832 5.719010 15 C 5.703295 6.883001 3.142093 10.299149 6.731293 16 C 4.935973 6.455216 1.300119 8.868128 6.158530 17 C 6.394573 8.085773 2.300854 7.743567 7.658975 18 C 5.661596 7.580922 1.375932 6.846027 6.970895 19 C 8.792078 11.025191 6.468957 1.158634 9.884875 20 C 6.125187 8.232576 2.455166 5.380107 7.419454 21 C 7.069020 9.143595 3.722331 4.820157 8.319636 22 C 7.816409 9.966059 4.862434 3.501060 9.016388 23 C 7.734696 9.966823 5.073008 2.586768 8.902546 24 C 6.876884 9.133799 4.233122 3.505127 8.061372 25 C 6.021259 8.234954 2.855527 4.824525 7.281120 26 C 3.702404 4.172073 4.422299 11.350022 4.319121 27 C 4.082559 4.502880 5.190488 11.583488 4.515739 28 C 5.068579 4.942423 6.532408 12.913181 5.204850 29 C 5.672073 5.102338 7.190797 13.960975 5.690910 30 C 5.400603 4.801292 6.662732 13.776250 5.528820 31 C 4.468196 4.327013 5.338322 12.531549 4.866874 32 H 2.092486 2.143154 6.809866 10.745479 1.076928 33 H 3.226183 2.143895 6.093653 12.474173 3.137062 34 H 3.386230 5.292482 2.029902 8.173759 4.614615 35 H 5.083475 5.901760 3.315725 10.920565 6.032932 36 H 7.280684 8.951967 3.338923 7.695925 8.525975 37 H 7.417273 9.360909 4.060847 5.622469 8.649436 38 H 8.652842 10.755625 5.819699 3.476949 9.817734 39 H 7.105084 9.360059 4.870887 3.484918 8.220620 40 H 5.547917 7.728976 2.501252 5.639044 6.798035 41 H 3.997197 4.827212 4.948766 10.816056 4.534225 42 H 6.587797 5.791725 8.259888 14.972129 6.464741 43 H 6.157807 5.301277 7.411714 14.657556 6.202035 44 H 3.273981 3.914145 3.771804 10.651477 4.104318 45 H 2.579393 4.189953 2.672801 8.938220 3.785605 46 H 5.611704 7.032343 2.938117 9.551434 6.684046 47 H 6.658599 7.847836 3.447484 10.482981 7.723561 48 H 5.917161 6.798899 4.142332 11.246188 6.789028 11 12 13 14 15 11 C 0.000000 12 C 2.509314 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857270 3.896299 2.547963 1.528993 0.000000 16 C 5.373631 2.892306 2.506853 1.498936 2.477773 17 C 7.071930 4.645329 4.779247 3.903468 4.685976 18 C 6.696425 4.258334 4.247304 3.658530 4.333349 19 C 10.704243 8.841615 8.905057 8.891499 9.204084 20 C 7.523758 5.235912 5.261353 4.916233 5.447546 21 C 8.466681 6.264486 6.496410 6.126553 6.741821 22 C 9.421364 7.344401 7.562094 7.319316 7.844907 23 C 9.536800 7.549550 7.604733 7.516077 7.880251 24 C 8.707882 6.719745 6.581233 6.570253 6.810120 25 C 7.670273 5.523552 5.328722 5.212406 5.507992 26 C 3.259585 2.525758 1.516947 2.515472 3.006574 27 C 3.943392 3.625342 2.523349 3.559705 3.579302 28 C 4.531402 4.763596 3.792509 4.700385 4.584072 29 C 4.582490 5.101995 4.331935 5.070115 5.086047 30 C 3.997515 4.386575 3.831888 4.401462 4.703010 31 C 3.290448 3.087005 2.547867 3.127860 3.706353 32 H 3.117408 4.442470 5.132795 6.640833 7.573797 33 H 1.077581 2.830805 3.658666 4.710731 5.873543 34 H 4.603835 2.599573 1.920295 2.527236 3.068568 35 H 4.668595 2.762350 2.159360 1.090497 2.156212 36 H 7.948902 5.591267 5.831109 4.937208 5.689537 37 H 8.607068 6.406932 6.778227 6.291642 7.028670 38 H 10.224490 8.199134 8.518518 8.249811 8.826500 39 H 9.038635 7.190306 6.928526 7.044338 7.142371 40 H 7.165369 5.052513 4.618470 4.582893 4.722882 41 H 4.418915 3.873260 2.715409 3.788729 3.673378 42 H 5.406007 6.148915 5.411199 6.114230 6.043622 43 H 4.481828 5.046262 4.675635 5.087270 5.452004 44 H 2.665273 1.087374 2.178345 2.673553 4.141056 45 H 3.283890 1.087797 2.157249 2.833811 4.199326 46 H 6.142450 4.161615 2.760310 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088795 48 H 5.807267 4.235997 2.801838 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222532 1.366980 0.000000 19 C 7.718653 6.598854 5.687407 0.000000 20 C 3.585558 2.530010 1.466034 4.221483 0.000000 21 C 4.709607 3.022228 2.496052 3.710363 1.397613 22 C 5.960957 4.396482 3.763632 2.447627 2.416317 23 C 6.306993 5.195600 4.259285 1.428137 2.793350 24 C 5.522068 4.930385 3.751823 2.449280 2.415919 25 C 4.142015 3.752915 2.477636 3.712921 1.397101 26 C 3.835454 6.193557 5.732097 10.294079 6.750917 27 C 4.835449 7.200594 6.552171 10.588694 7.394056 28 C 6.077623 8.476375 7.895287 11.935725 8.770105 29 C 6.520179 8.906953 8.515509 12.945050 9.535679 30 C 5.821417 8.120833 7.908247 12.713390 9.053189 31 C 4.491690 6.768290 6.556197 11.450779 7.717599 32 H 7.019728 8.422465 7.637384 9.956697 7.914712 33 H 5.498912 7.237825 7.041697 11.446356 8.022497 34 H 2.529531 4.276046 3.264171 7.120497 3.851957 35 H 2.116087 4.252486 4.323020 9.779634 5.689177 36 H 3.481333 1.075996 2.203985 6.591133 2.927952 37 H 4.814709 2.731864 2.718729 4.574227 2.152968 38 H 6.848465 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866958 4.619033 2.666452 3.396345 40 H 3.756428 4.016534 2.671389 4.586375 2.141197 41 H 4.860437 7.124759 6.299129 9.863632 6.960391 42 H 7.577930 9.966657 9.588024 13.970050 10.605073 43 H 6.461993 8.660893 8.591084 13.577655 9.806497 44 H 3.060626 4.679186 4.609138 9.551281 5.750791 45 H 2.612794 3.914380 3.434862 7.857989 4.297221 46 H 2.746481 4.795089 4.156564 8.493025 5.033097 47 H 2.700458 4.527337 4.398590 9.380585 5.563008 48 H 3.426834 5.714411 5.382098 10.168021 6.486030 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405171 1.397838 0.000000 24 C 2.778976 2.417170 1.396741 0.000000 25 C 2.406674 2.780412 2.406076 1.382414 0.000000 26 C 8.006721 9.053889 9.029217 7.937262 6.724686 27 C 8.714703 9.636474 9.416524 8.208718 7.112201 28 C 10.091517 11.018852 10.782770 9.556896 8.479010 29 C 10.813083 11.837585 11.731426 10.566278 9.411065 30 C 10.258622 11.376337 11.430808 10.364248 9.128764 31 C 8.899550 10.035876 10.144041 9.126347 7.864611 32 H 8.766202 9.322812 9.097448 8.272087 7.647409 33 H 8.957882 10.007939 10.220190 9.410060 8.289017 34 H 5.171749 6.047493 5.879183 4.757094 3.587603 35 H 6.790271 8.055141 8.380816 7.520632 6.149030 36 H 2.920025 4.238645 5.259848 5.269689 4.275326 37 H 1.081307 2.128752 3.380931 3.860037 3.390233 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860289 3.387271 2.139819 1.079924 41 H 8.304945 9.114519 8.760843 7.496315 6.497343 42 H 11.888735 12.904883 12.773582 11.589033 10.452533 43 H 10.959296 12.127316 12.268060 11.252481 9.987165 44 H 6.678130 7.855389 8.218791 7.485594 6.241778 45 H 5.251061 6.310036 6.565196 5.828752 4.665907 46 H 6.391713 7.365643 7.231952 6.067411 4.845308 47 H 6.770582 7.910642 8.043888 7.063538 5.760946 48 H 7.795476 8.883890 8.868142 7.746144 6.474185 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378410 1.387518 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219417 5.217195 5.837710 6.421933 6.417083 33 H 3.299331 4.156601 4.572509 4.310170 3.475485 34 H 3.183457 3.589351 4.971574 5.853319 5.616076 35 H 2.703264 3.936446 4.873789 4.939435 4.025432 36 H 7.237582 8.269571 9.538233 9.933409 9.099125 37 H 8.289507 9.135568 10.493403 11.097889 10.419954 38 H 10.022314 10.652041 12.034729 12.820198 12.310166 39 H 8.176290 8.266916 9.568599 10.673195 10.610425 40 H 5.921100 6.188401 7.535816 8.523242 8.337644 41 H 2.139500 1.078136 2.143345 3.396534 3.861144 42 H 3.894344 3.393713 2.137986 1.079632 2.159455 43 H 3.399036 3.862465 3.373384 2.160341 1.079989 44 H 2.875968 4.168961 5.145544 5.204541 4.236060 45 H 3.446105 4.434940 5.672223 6.126191 5.453387 46 H 3.356475 3.618675 4.725461 5.487671 5.321949 47 H 3.999980 4.622973 5.535505 5.919139 5.450322 48 H 2.664993 3.048453 3.806722 4.220475 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842037 0.000000 33 H 2.878333 4.148061 0.000000 34 H 4.418746 5.252810 5.157670 0.000000 35 H 2.790445 7.032587 4.431223 3.528523 0.000000 36 H 7.750778 9.266391 8.091062 5.310271 5.194025 37 H 9.043791 9.166875 9.002317 5.702571 6.803444 38 H 10.955897 10.101521 10.795761 7.067906 8.924632 39 H 9.443330 8.329681 9.800503 5.026516 8.055899 40 H 7.130437 7.186632 7.784739 2.795169 5.600135 41 H 3.357011 5.088596 4.841869 3.145992 4.416493 42 H 3.376703 7.120432 5.082365 6.901670 5.937979 43 H 2.127786 7.110610 3.742428 6.533514 4.513862 44 H 2.948566 5.147011 2.581324 3.520634 2.464787 45 H 4.132129 4.646104 3.732573 2.361644 3.245269 46 H 4.347496 7.416410 6.336796 2.607516 3.053048 47 H 4.501469 8.586354 6.694000 3.903171 2.518051 48 H 3.199103 7.636126 5.733024 3.698608 2.478211 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700327 2.456139 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740901 4.280256 4.940613 2.472531 0.000000 41 H 8.198212 8.838706 10.154481 7.450107 5.522669 42 H 10.988246 12.176650 13.891999 11.657942 9.545076 43 H 9.585842 11.034334 13.026400 11.553239 9.242453 44 H 5.546362 6.652834 8.645547 8.045791 5.849784 45 H 4.817969 5.401883 7.141782 6.379168 4.346109 46 H 5.810466 6.836019 8.392500 6.285631 3.953945 47 H 5.427318 6.972951 8.846545 7.466399 5.083478 48 H 6.717021 8.086102 9.876461 7.999772 5.623583 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625722 6.213765 4.689115 0.000000 45 H 4.473067 7.183194 6.118074 1.769821 0.000000 46 H 3.387635 6.440851 6.183989 4.647813 4.310884 47 H 4.739953 6.824285 6.074694 4.784563 4.893266 48 H 3.332832 5.111120 4.706331 4.428246 4.766203 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704342 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3120258518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2722232515 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000016 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000926 -0.000001524 -0.000001820 2 9 0.000000012 -0.000000270 -0.000000722 3 9 0.000002500 0.000001694 0.000000909 4 8 0.000000401 0.000000666 -0.000000071 5 7 -0.000000641 0.000000305 0.000001447 6 7 -0.000001319 0.000000914 0.000001590 7 7 -0.000001238 0.000001470 0.000001751 8 7 0.000000022 -0.000001451 -0.000000053 9 7 -0.000001021 0.000000411 0.000000885 10 6 -0.000001887 0.000001037 0.000001596 11 6 -0.000001214 0.000000113 0.000000603 12 6 -0.000000569 0.000000008 0.000000017 13 6 0.000000264 0.000000217 -0.000000062 14 6 0.000000891 -0.000000679 -0.000001027 15 6 0.000001768 -0.000000232 -0.000001222 16 6 0.000000353 -0.000000305 -0.000000122 17 6 -0.000000255 -0.000001611 -0.000001542 18 6 0.000000054 -0.000000516 -0.000001642 19 6 -0.000001453 0.000000282 0.000000756 20 6 -0.000000733 -0.000000717 -0.000000284 21 6 -0.000000904 -0.000001185 -0.000000947 22 6 -0.000001296 -0.000000658 -0.000000657 23 6 -0.000001130 0.000000202 -0.000000059 24 6 -0.000000481 0.000000416 0.000000693 25 6 -0.000000366 0.000000304 0.000000272 26 6 0.000000675 0.000000359 -0.000000065 27 6 0.000001416 0.000000951 0.000000365 28 6 0.000001654 0.000001434 0.000000708 29 6 0.000001809 0.000000730 0.000000452 30 6 0.000000960 0.000000339 -0.000000275 31 6 0.000000908 -0.000000379 -0.000000347 32 1 -0.000001551 0.000001700 0.000002316 33 1 -0.000001082 0.000000269 0.000000726 34 1 0.000000334 0.000000059 0.000001212 35 1 0.000000228 -0.000001025 -0.000000988 36 1 -0.000001389 -0.000001962 -0.000001596 37 1 -0.000001694 -0.000001359 -0.000000837 38 1 -0.000001987 -0.000000876 -0.000000156 39 1 0.000000169 0.000000639 0.000000756 40 1 0.000000302 0.000000141 0.000000116 41 1 0.000001553 0.000001037 0.000000765 42 1 0.000002022 0.000001033 0.000000233 43 1 0.000001030 -0.000000127 -0.000000360 44 1 -0.000000931 -0.000000625 -0.000000151 45 1 -0.000000820 0.000000134 -0.000000113 46 1 0.000001967 -0.000000165 -0.000000594 47 1 0.000001494 -0.000001004 -0.000001478 48 1 0.000002106 -0.000000196 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002500 RMS 0.000001025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000973 RMS 0.000000185 Search for a local minimum. Step number 120 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= 2.91D-11 DEPred=-2.02D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00289 0.00349 0.00633 0.00692 Eigenvalues --- 0.00710 0.00812 0.01022 0.01416 0.01566 Eigenvalues --- 0.01625 0.01865 0.01944 0.01976 0.02081 Eigenvalues --- 0.02097 0.02131 0.02156 0.02165 0.02196 Eigenvalues --- 0.02216 0.02232 0.02244 0.02265 0.02303 Eigenvalues --- 0.02315 0.02362 0.02463 0.02551 0.02601 Eigenvalues --- 0.02638 0.03350 0.03758 0.04455 0.04635 Eigenvalues --- 0.04888 0.05041 0.05119 0.05554 0.05582 Eigenvalues --- 0.05686 0.05743 0.05768 0.06521 0.06858 Eigenvalues --- 0.07911 0.08434 0.08903 0.09262 0.11772 Eigenvalues --- 0.13457 0.13616 0.14242 0.14320 0.14711 Eigenvalues --- 0.14972 0.15492 0.15701 0.15781 0.15856 Eigenvalues --- 0.15872 0.15957 0.16000 0.16369 0.17036 Eigenvalues --- 0.17681 0.17992 0.19636 0.20141 0.21101 Eigenvalues --- 0.21816 0.22063 0.22199 0.22603 0.22864 Eigenvalues --- 0.23244 0.23382 0.24010 0.24324 0.24893 Eigenvalues --- 0.24978 0.25139 0.26202 0.27463 0.27639 Eigenvalues --- 0.28095 0.28805 0.28921 0.30707 0.32149 Eigenvalues --- 0.33385 0.35008 0.35751 0.36281 0.36944 Eigenvalues --- 0.37121 0.38142 0.39571 0.41204 0.42327 Eigenvalues --- 0.42837 0.43814 0.44026 0.44775 0.45346 Eigenvalues --- 0.45847 0.46390 0.46996 0.47172 0.47325 Eigenvalues --- 0.48206 0.48731 0.49179 0.49357 0.49530 Eigenvalues --- 0.50135 0.51162 0.51613 0.51962 0.52372 Eigenvalues --- 0.53224 0.53863 0.54643 0.56424 0.58123 Eigenvalues --- 0.60092 0.60689 0.61285 0.62110 0.63560 Eigenvalues --- 0.64470 0.64650 0.65652 0.66719 0.67489 Eigenvalues --- 0.73590 0.77174 1.36658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.12579787D-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= 2.08087164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60014 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78369 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91928 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98503 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24269 0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00000 -0.00000 3.14442 A85 3.14251 -0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D2 3.13545 -0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 0.00000 0.00000 -3.10944 D5 1.14842 -0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95341 -0.00000 0.00000 -0.00000 -0.00000 -0.95341 D7 -3.03070 0.00000 0.00000 -0.00000 -0.00000 -3.03070 D8 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00874 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.20655 0.00000 0.00000 0.00001 0.00001 1.20655 D31 -2.96045 -0.00000 0.00000 0.00000 0.00000 -2.96044 D32 -0.85145 -0.00000 0.00000 0.00000 0.00000 -0.85145 D33 -2.96094 0.00000 0.00000 0.00001 0.00001 -2.96093 D34 -0.84475 -0.00000 0.00000 0.00001 0.00001 -0.84474 D35 1.26425 0.00000 0.00000 0.00001 0.00001 1.26425 D36 -0.87820 0.00000 0.00000 0.00001 0.00001 -0.87819 D37 1.23800 -0.00000 0.00000 0.00000 0.00000 1.23800 D38 -2.93619 0.00000 0.00000 0.00001 0.00001 -2.93619 D39 -0.96035 -0.00000 0.00000 -0.00000 -0.00000 -0.96035 D40 1.16495 -0.00000 0.00000 -0.00000 -0.00000 1.16495 D41 -3.05617 -0.00000 0.00000 -0.00000 -0.00000 -3.05618 D42 -3.07239 0.00000 0.00000 0.00000 0.00000 -3.07239 D43 -0.94709 0.00000 0.00000 0.00000 0.00000 -0.94709 D44 1.11497 0.00000 0.00000 0.00000 0.00000 1.11497 D45 1.08632 -0.00000 0.00000 -0.00000 -0.00000 1.08631 D46 -3.07157 -0.00000 0.00000 -0.00000 -0.00000 -3.07157 D47 -1.00951 -0.00000 0.00000 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-0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.026511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064257 6.675679 2 9 0 -1.752087 11.004199 3.035850 3 9 0 2.296314 9.258786 -0.100033 4 8 0 1.182298 8.323109 4.443768 5 7 0 1.088872 11.261551 5.002158 6 7 0 2.345380 11.047030 5.440350 7 7 0 2.230182 12.965971 4.247762 8 7 0 -0.469176 7.321270 6.504811 9 7 0 3.560773 4.031859 12.060178 10 6 0 2.985821 12.095764 4.963107 11 6 0 1.043371 12.403344 4.290506 12 6 0 0.041206 10.303147 5.229382 13 6 0 0.060701 9.131446 4.219258 14 6 0 -1.251241 8.299385 4.378404 15 6 0 -1.236365 7.070977 3.468123 16 6 0 -1.416648 7.872527 5.805724 17 6 0 -2.172765 7.350928 8.051043 18 6 0 -0.872585 7.022499 7.785898 19 6 0 2.813049 4.542571 11.337326 20 6 0 0.073906 6.393684 8.712180 21 6 0 -0.174362 6.353312 10.086973 22 6 0 0.717540 5.746426 10.949451 23 6 0 1.888254 5.170110 10.448213 24 6 0 2.150200 5.213595 9.076945 25 6 0 1.249507 5.820112 8.221398 26 6 0 0.169079 9.642183 2.794993 27 6 0 1.207092 9.216999 1.972980 28 6 0 1.289287 9.684017 0.674067 29 6 0 0.369476 10.570370 0.144969 30 6 0 -0.666696 11.007042 0.957908 31 6 0 -0.744668 10.537903 2.253326 32 1 0 4.037238 12.242224 5.144337 33 1 0 0.133765 12.770098 3.844089 34 1 0 1.064420 7.914946 5.314801 35 1 0 -2.087820 8.945206 4.109636 36 1 0 -2.732576 7.191857 8.956072 37 1 0 -1.064062 6.817158 10.490091 38 1 0 0.522153 5.721129 12.011688 39 1 0 3.056759 4.769699 8.691768 40 1 0 1.444453 5.849711 7.159628 41 1 0 1.945715 8.532843 2.358652 42 1 0 0.472460 10.911531 -0.874154 43 1 0 -1.409209 11.707131 0.604458 44 1 0 -0.910995 10.826168 5.183060 45 1 0 0.174134 9.901058 6.231359 46 1 0 -0.369852 6.454998 3.699076 47 1 0 -2.138620 6.477996 3.608785 48 1 0 -1.178039 7.372882 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216764 4.771022 0.000000 5 N 5.382783 3.464628 5.612606 2.992486 0.000000 6 N 6.163557 4.751073 5.822034 3.125009 1.347904 7 N 7.502777 4.601712 5.714098 4.763681 2.185579 8 N 2.552343 5.219533 7.417942 2.824703 4.495697 9 N 9.330555 12.580879 13.296254 9.059894 10.401653 10 C 7.340824 5.230068 5.844592 4.213708 2.072644 11 C 6.332957 3.368435 5.543911 4.085475 1.346184 12 C 3.972974 2.918725 5.880380 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749581 3.990372 5.477049 2.893034 5.031987 16 C 1.734580 4.194293 7.112367 2.968580 4.290550 17 C 1.713660 6.218965 9.489607 5.021356 5.935229 18 C 2.539399 6.260225 8.788106 4.133276 5.437470 19 C 8.174918 11.467677 12.382362 8.029506 9.394244 20 C 3.976433 7.537362 9.529061 4.813580 6.204074 21 C 4.692615 8.592922 10.877551 6.129143 7.179269 22 C 6.063022 9.816736 11.701294 7.012789 8.119407 23 C 6.751545 10.110974 11.320304 6.818587 8.210004 24 C 6.280715 9.233297 10.030047 5.663236 7.369401 25 C 4.968436 7.923020 9.064574 4.532108 6.324442 26 C 5.196107 2.367273 3.612935 2.342014 2.887897 27 C 6.352439 3.616700 2.342122 2.627632 3.656513 28 C 7.499000 4.070732 1.339461 4.009260 4.610982 29 C 7.723533 3.611985 2.343712 4.918388 4.958584 30 C 6.809030 2.344339 3.599315 4.772159 4.416192 31 C 5.508462 1.358186 4.052408 3.662861 3.382545 32 H 8.245912 6.284482 6.279741 4.899076 3.110434 33 H 6.276697 2.707044 5.706315 4.608119 2.128161 34 H 4.198877 4.761284 5.713484 0.969119 3.361266 35 H 2.833448 2.346313 6.086072 3.345493 4.031552 36 H 2.447652 7.109454 10.562905 6.080038 6.841001 37 H 4.415206 8.577319 11.375606 6.623598 7.382761 38 H 6.760813 10.660613 12.741917 8.029913 8.952706 39 H 7.103610 9.694504 9.900805 5.846865 7.722043 40 H 4.904706 7.334314 8.065367 3.682705 5.836876 41 H 6.510431 4.498883 2.587479 2.230359 3.894631 42 H 8.747238 4.499481 2.580169 5.956852 5.918912 43 H 7.236549 2.554084 4.496844 5.736533 5.077274 44 H 3.719155 2.312930 6.376095 3.345704 2.054689 45 H 3.612798 3.890826 6.708404 2.588784 2.049053 46 H 4.228102 4.800591 5.422444 2.540389 5.189301 47 H 3.536863 4.578666 6.415354 3.889747 5.936378 48 H 4.640891 3.726991 4.690212 3.248680 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789163 6.651576 0.000000 9 N 9.721724 11.942474 7.610704 0.000000 10 C 1.318245 1.356455 6.091769 10.757581 0.000000 11 C 2.203851 1.314115 5.746165 11.695592 2.078488 12 C 2.430450 3.584108 3.283108 9.918476 3.457620 13 C 3.221845 4.405797 2.963319 9.986807 4.230463 14 C 4.648974 5.823607 2.467781 10.018828 5.719009 15 C 5.703295 6.883004 3.142085 10.299134 6.731294 16 C 4.935972 6.455214 1.300119 8.868125 6.158528 17 C 6.394569 8.085765 2.300854 7.743567 7.658970 18 C 5.661602 7.580926 1.375931 6.846025 6.970902 19 C 8.792100 11.025213 6.468954 1.158634 9.884900 20 C 6.125201 8.232589 2.455164 5.380106 7.419468 21 C 7.069030 9.143603 3.722330 4.820157 8.319646 22 C 7.816422 9.966070 4.862432 3.501061 9.016402 23 C 7.734716 9.966843 5.073005 2.586768 8.902568 24 C 6.876909 9.133824 4.233119 3.505124 8.061400 25 C 6.021282 8.234976 2.855525 4.824523 7.281144 26 C 3.702404 4.172080 4.422302 11.350021 4.319121 27 C 4.082569 4.502904 5.190487 11.583482 4.515753 28 C 5.068590 4.942450 6.532407 12.913174 5.204865 29 C 5.672078 5.102357 7.190799 13.960971 5.690918 30 C 5.400601 4.801297 6.662737 13.776250 5.528817 31 C 4.468191 4.327011 5.338328 12.531551 4.866867 32 H 2.092486 2.143154 6.809879 10.745510 1.076927 33 H 3.226183 2.143895 6.093661 12.474187 3.137061 34 H 3.386233 5.292488 2.029900 8.173754 4.614619 35 H 5.083475 5.901760 3.315726 10.920563 6.032931 36 H 7.280679 8.951958 3.338923 7.695927 8.525968 37 H 7.417277 9.360910 4.060847 5.622469 8.649439 38 H 8.652852 10.755634 5.819697 3.476952 9.817746 39 H 7.105115 9.360091 4.870884 3.484914 8.220656 40 H 5.547946 7.729004 2.501249 5.639041 6.798066 41 H 3.997216 4.827244 4.948762 10.816047 4.534248 42 H 6.587804 5.791747 8.259889 14.972124 6.464751 43 H 6.157802 5.301274 7.411720 14.657559 6.202027 44 H 3.273981 3.914145 3.771808 10.651483 4.104318 45 H 2.579390 4.189951 2.672813 8.938230 3.785602 46 H 5.611709 7.032354 2.938102 9.551411 6.684052 47 H 6.658600 7.847837 3.447480 10.482972 7.723561 48 H 5.917154 6.798899 4.142324 11.246168 6.789023 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892303 2.506852 1.498937 2.477774 17 C 7.071921 4.645324 4.779246 3.903468 4.685976 18 C 6.696428 4.258337 4.247305 3.658529 4.333343 19 C 10.704260 8.841625 8.905060 8.891496 9.204072 20 C 7.523767 5.235919 5.261356 4.916232 5.447538 21 C 8.466686 6.264491 6.496411 6.126551 6.741814 22 C 9.421373 7.344407 7.562095 7.319314 7.844899 23 C 9.536815 7.549559 7.604736 7.516074 7.880240 24 C 8.707902 6.719757 6.581237 6.570250 6.810107 25 C 7.670290 5.523564 5.328726 5.212403 5.507980 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943416 3.625350 2.523350 3.559702 3.579294 28 C 4.531429 4.763604 3.792511 4.700382 4.584064 29 C 4.582511 5.102003 4.331937 5.070115 5.086043 30 C 3.997524 4.386580 3.831889 4.401464 4.703011 31 C 3.290449 3.087008 2.547868 3.127864 3.706356 32 H 3.117407 4.442469 5.132793 6.640831 7.573796 33 H 1.077581 2.830805 3.658672 4.710733 5.873550 34 H 4.603840 2.599571 1.920297 2.527236 3.068569 35 H 4.668595 2.762351 2.159362 1.090497 2.156212 36 H 7.948891 5.591262 5.831107 4.937208 5.689538 37 H 8.607067 6.406934 6.778228 6.291642 7.028666 38 H 10.224496 8.199138 8.518519 8.249810 8.826492 39 H 9.038660 7.190322 6.928531 7.044335 7.142356 40 H 7.165391 5.052528 4.618477 4.582890 4.722868 41 H 4.418943 3.873270 2.715411 3.788723 3.673365 42 H 5.406030 6.148924 5.411201 6.114230 6.043617 43 H 4.481831 5.046265 4.675635 5.087273 5.452007 44 H 2.665273 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833812 4.199326 46 H 6.142459 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193557 5.732098 10.294080 6.750919 27 C 4.835446 7.200591 6.552168 10.588690 7.394054 28 C 6.077621 8.476372 7.895284 11.935720 8.770103 29 C 6.520180 8.906953 8.515510 12.945049 9.535679 30 C 5.821420 8.120836 7.908250 12.713392 9.053193 31 C 4.491694 6.768293 6.556202 11.450782 7.717604 32 H 7.019726 8.422461 7.637391 9.956727 7.914728 33 H 5.498908 7.237814 7.041697 11.446370 8.022503 34 H 2.529527 4.276039 3.264165 7.120493 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814709 2.731865 2.718730 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397058 39 H 6.161831 5.866957 4.619032 2.666451 3.396344 40 H 3.756427 4.016533 2.671388 4.586374 2.141196 41 H 4.860433 7.124754 6.299123 9.863627 6.960387 42 H 7.577931 9.966657 9.588024 13.970049 10.605074 43 H 6.461997 8.660897 8.591089 13.577659 9.806503 44 H 3.060619 4.679175 4.609136 9.551287 5.750794 45 H 2.612793 3.914377 3.434868 7.858000 4.297231 46 H 2.746477 4.795081 4.156551 8.493004 5.033080 47 H 2.700463 4.527343 4.398590 9.380578 5.563005 48 H 3.426835 5.714413 5.382092 10.168004 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006722 9.053889 9.029218 7.937263 6.724688 27 C 8.714700 9.636471 9.416521 8.208716 7.112199 28 C 10.091514 11.018849 10.782766 9.556893 8.479007 29 C 10.813084 11.837585 11.731425 10.566277 9.411064 30 C 10.258627 11.376340 11.430810 10.364251 9.128766 31 C 8.899555 10.035880 10.144045 9.126351 7.864616 32 H 8.766214 9.322829 9.097474 8.272119 7.647436 33 H 8.957884 10.007944 10.220201 9.410076 8.289031 34 H 5.171741 6.047486 5.879179 4.757093 3.587603 35 H 6.790272 8.055141 8.380815 7.520631 6.149029 36 H 2.920026 4.238647 5.259849 5.269690 4.275327 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114513 8.760837 7.496311 6.497339 42 H 11.888736 12.904883 12.773581 11.589031 10.452532 43 H 10.959302 12.127321 12.268064 11.252485 9.987169 44 H 6.678130 7.855390 8.218796 7.485601 6.241784 45 H 5.251067 6.310044 6.565206 5.828766 4.665920 46 H 6.391697 7.365625 7.231931 6.067390 4.845287 47 H 6.770581 7.910639 8.043882 7.063530 5.760939 48 H 7.795468 8.883879 8.868127 7.746127 6.474170 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219414 5.217205 5.837721 6.421936 6.417076 33 H 3.299349 4.156633 4.572545 4.310203 3.475507 34 H 3.183460 3.589355 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237582 8.269568 9.538231 9.933409 9.099128 37 H 8.289508 9.135566 10.493401 11.097892 10.419959 38 H 10.022315 10.652038 12.034726 12.820198 12.310170 39 H 8.176292 8.266914 9.568595 10.673194 10.610427 40 H 5.921103 6.188400 7.535814 8.523242 8.337646 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168973 5.145558 5.204556 4.236073 45 H 3.446107 4.434944 5.672228 6.126196 5.453392 46 H 3.356480 3.618675 4.725461 5.487674 5.321956 47 H 3.999977 4.622963 5.535493 5.919130 5.450318 48 H 2.664986 3.048436 3.806706 4.220466 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842027 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418748 5.252813 5.157676 0.000000 35 H 2.790453 7.032586 4.431225 3.528523 0.000000 36 H 7.750781 9.266386 8.091048 5.310263 5.194024 37 H 9.043797 9.166881 9.002313 5.702562 6.803446 38 H 10.955901 10.101535 10.795762 7.067898 8.924631 39 H 9.443334 8.329721 9.800525 5.026519 8.055897 40 H 7.130442 7.186666 7.784759 2.795176 5.600133 41 H 3.357011 5.088617 4.841903 3.145996 4.416491 42 H 3.376704 7.120437 5.082401 6.901674 5.937982 43 H 2.127786 7.110599 3.742442 6.533516 4.513869 44 H 2.948577 5.147011 2.581324 3.520630 2.464787 45 H 4.132132 4.646101 3.732570 2.361637 3.245272 46 H 4.347504 7.416415 6.336809 2.607518 3.053049 47 H 4.501469 8.586354 6.694002 3.903176 2.518047 48 H 3.199104 7.636118 5.733032 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297292 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838701 10.154475 7.450103 5.522665 42 H 10.988247 12.176652 13.892000 11.657940 9.545074 43 H 9.585846 11.034342 13.026406 11.553242 9.242457 44 H 5.546349 6.652832 8.645547 8.045801 5.849793 45 H 4.817966 5.401886 7.141788 6.379184 4.346126 46 H 5.810459 6.836006 8.392482 6.285609 3.953922 47 H 5.427325 6.972953 8.846543 7.466388 5.083467 48 H 6.717024 8.086099 9.876452 7.999752 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213781 4.689127 0.000000 45 H 4.473072 7.183200 6.118078 1.769820 0.000000 46 H 3.387629 6.440854 6.183996 4.647813 4.310882 47 H 4.739939 6.824274 6.074691 4.784559 4.893269 48 H 3.332808 5.111110 4.706334 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114279948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716254164 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000017 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000345 -0.000001669 -0.000001638 2 9 0.000000140 -0.000000611 -0.000000696 3 9 0.000002410 0.000001715 0.000001085 4 8 0.000000591 0.000000531 0.000000425 5 7 -0.000001037 0.000000416 0.000000751 6 7 -0.000001135 0.000000953 0.000001352 7 7 -0.000001406 0.000001000 0.000001545 8 7 0.000000064 -0.000000401 -0.000000575 9 7 -0.000001252 0.000000480 0.000000932 10 6 -0.000001335 0.000001248 0.000001876 11 6 -0.000001209 0.000000531 0.000000982 12 6 -0.000000672 -0.000000097 0.000000098 13 6 0.000000360 0.000000040 -0.000000058 14 6 0.000000610 -0.000000527 -0.000000800 15 6 0.000001614 -0.000000428 -0.000000983 16 6 0.000000102 -0.000000863 -0.000001088 17 6 -0.000000747 -0.000001506 -0.000001419 18 6 -0.000000566 -0.000000982 -0.000000708 19 6 -0.000001015 0.000000213 0.000000633 20 6 -0.000000643 -0.000000596 -0.000000515 21 6 -0.000001367 -0.000000878 -0.000000588 22 6 -0.000001493 -0.000000625 -0.000000160 23 6 -0.000000909 -0.000000080 0.000000279 24 6 -0.000000276 0.000000276 0.000000334 25 6 -0.000000148 -0.000000017 0.000000048 26 6 0.000000793 0.000000300 0.000000090 27 6 0.000001394 0.000000912 0.000000606 28 6 0.000001888 0.000001116 0.000000641 29 6 0.000001667 0.000000844 0.000000297 30 6 0.000001073 0.000000218 -0.000000066 31 6 0.000000600 0.000000030 -0.000000199 32 1 -0.000001504 0.000001728 0.000002389 33 1 -0.000001124 0.000000152 0.000000534 34 1 0.000000339 0.000000368 0.000000192 35 1 0.000000502 -0.000000893 -0.000001124 36 1 -0.000001090 -0.000001900 -0.000001750 37 1 -0.000001703 -0.000001397 -0.000000945 38 1 -0.000001959 -0.000000901 -0.000000317 39 1 0.000000113 0.000000745 0.000000782 40 1 0.000000385 0.000000242 0.000000155 41 1 0.000001535 0.000001199 0.000000799 42 1 0.000002051 0.000001021 0.000000417 43 1 0.000000956 -0.000000054 -0.000000389 44 1 -0.000000916 -0.000000511 -0.000000276 45 1 -0.000001018 -0.000000220 0.000000166 46 1 0.000001805 -0.000000060 -0.000000654 47 1 0.000001864 -0.000000828 -0.000001536 48 1 0.000002015 -0.000000233 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000023 Search for a local minimum. Step number 121 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 28 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 54 55 56 58 59 60 61 62 64 65 67 69 70 71 72 74 77 78 79 80 81 82 83 84 85 86 87 88 90 94 95 96 100 102 103 104 105 107 109 110 111 112 114 115 116 117 118 120 121 DE= -7.19D-11 DEPred=-3.03D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00129 0.00204 0.00314 0.00395 0.00635 Eigenvalues --- 0.00758 0.00852 0.00987 0.01302 0.01460 Eigenvalues --- 0.01638 0.01872 0.01953 0.01995 0.02047 Eigenvalues --- 0.02085 0.02136 0.02157 0.02166 0.02184 Eigenvalues --- 0.02205 0.02233 0.02252 0.02262 0.02300 Eigenvalues --- 0.02330 0.02364 0.02462 0.02535 0.02613 Eigenvalues --- 0.02693 0.03374 0.03610 0.04400 0.04542 Eigenvalues --- 0.04854 0.05003 0.05052 0.05469 0.05583 Eigenvalues --- 0.05680 0.05731 0.05769 0.06180 0.06808 Eigenvalues --- 0.08072 0.08399 0.08820 0.09160 0.11948 Eigenvalues --- 0.12505 0.13047 0.14247 0.14371 0.14764 Eigenvalues --- 0.14841 0.15411 0.15648 0.15743 0.15810 Eigenvalues --- 0.15862 0.15914 0.15977 0.16069 0.16885 Eigenvalues --- 0.17084 0.17993 0.18761 0.19950 0.20678 Eigenvalues --- 0.21483 0.22030 0.22121 0.22600 0.22899 Eigenvalues --- 0.23138 0.23253 0.24025 0.24234 0.24612 Eigenvalues --- 0.24869 0.25109 0.26100 0.27077 0.27583 Eigenvalues --- 0.27878 0.28744 0.28917 0.30644 0.31951 Eigenvalues --- 0.33256 0.33810 0.35329 0.36095 0.36359 Eigenvalues --- 0.36786 0.37751 0.39589 0.40897 0.42487 Eigenvalues --- 0.42861 0.43759 0.44339 0.45259 0.45505 Eigenvalues --- 0.45992 0.46179 0.46843 0.47160 0.47454 Eigenvalues --- 0.48109 0.48327 0.48964 0.49418 0.49614 Eigenvalues --- 0.50268 0.51076 0.51495 0.52568 0.53409 Eigenvalues --- 0.53972 0.54443 0.55323 0.56720 0.58072 Eigenvalues --- 0.60332 0.60952 0.61167 0.62082 0.63669 Eigenvalues --- 0.64601 0.64731 0.65625 0.66052 0.67330 Eigenvalues --- 0.73594 0.77079 1.36173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.49713422D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28686435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 -0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.729942D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064250 6.675676 2 9 0 -1.752086 11.004199 3.035854 3 9 0 2.296316 9.258792 -0.100032 4 8 0 1.182298 8.323105 4.443766 5 7 0 1.088872 11.261549 5.002158 6 7 0 2.345384 11.047026 5.440341 7 7 0 2.230179 12.965971 4.247758 8 7 0 -0.469176 7.321270 6.504811 9 7 0 3.560772 4.031867 12.060184 10 6 0 2.985822 12.095761 4.963096 11 6 0 1.043367 12.403344 4.290509 12 6 0 0.041208 10.303144 5.229384 13 6 0 0.060702 9.131444 4.219258 14 6 0 -1.251241 8.299385 4.378403 15 6 0 -1.236366 7.070977 3.468121 16 6 0 -1.416648 7.872525 5.805723 17 6 0 -2.172767 7.350922 8.051041 18 6 0 -0.872587 7.022496 7.785897 19 6 0 2.813048 4.542576 11.337330 20 6 0 0.073906 6.393683 8.712180 21 6 0 -0.174361 6.353317 10.086973 22 6 0 0.717541 5.746433 10.949452 23 6 0 1.888253 5.170113 10.448215 24 6 0 2.150198 5.213592 9.076946 25 6 0 1.249505 5.820106 8.221399 26 6 0 0.169080 9.642184 2.794994 27 6 0 1.207093 9.217001 1.972981 28 6 0 1.289288 9.684021 0.674069 29 6 0 0.369477 10.570376 0.144972 30 6 0 -0.666695 11.007045 0.957912 31 6 0 -0.744667 10.537904 2.253329 32 1 0 4.037241 12.242221 5.144319 33 1 0 0.133759 12.770100 3.844099 34 1 0 1.064420 7.914941 5.314799 35 1 0 -2.087819 8.945207 4.109636 36 1 0 -2.732578 7.191848 8.956068 37 1 0 -1.064060 6.817166 10.490091 38 1 0 0.522156 5.721141 12.011690 39 1 0 3.056755 4.769692 8.691770 40 1 0 1.444449 5.849701 7.159628 41 1 0 1.945717 8.532845 2.358652 42 1 0 0.472461 10.911538 -0.874150 43 1 0 -1.409208 11.707135 0.604463 44 1 0 -0.910993 10.826164 5.183065 45 1 0 0.174139 9.901054 6.231360 46 1 0 -0.369855 6.454996 3.699075 47 1 0 -2.138622 6.477998 3.608781 48 1 0 -1.178038 7.372883 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818799 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664165 4.216764 4.771021 0.000000 5 N 5.382788 3.464625 5.612601 2.992488 0.000000 6 N 6.163566 4.751069 5.822020 3.125008 1.347904 7 N 7.502781 4.601706 5.714090 4.763683 2.185579 8 N 2.552343 5.219530 7.417943 2.824703 4.495696 9 N 9.330554 12.580875 13.296256 9.059894 10.401650 10 C 7.340832 5.230062 5.844577 4.213708 2.072645 11 C 6.332959 3.368431 5.543910 4.085479 1.346184 12 C 3.972978 2.918726 5.880379 2.416575 1.437975 13 C 3.996033 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060932 5.793271 2.434532 3.826175 15 C 3.749579 3.990371 5.477051 2.893034 5.031987 16 C 1.734580 4.194291 7.112367 2.968581 4.290551 17 C 1.713660 6.218964 9.489607 5.021357 5.935232 18 C 2.539399 6.260223 8.788107 4.133276 5.437471 19 C 8.174918 11.467673 12.382364 8.029506 9.394242 20 C 3.976433 7.537359 9.529062 4.813581 6.204074 21 C 4.692614 8.592916 10.877550 6.129141 7.179265 22 C 6.063022 9.816731 11.701294 7.012787 8.119403 23 C 6.751544 10.110971 11.320306 6.818587 8.210002 24 C 6.280715 9.233296 10.030051 5.663238 7.369403 25 C 4.968435 7.923020 9.064578 4.532111 6.324446 26 C 5.196108 2.367273 3.612935 2.342014 2.887894 27 C 6.352440 3.616700 2.342122 2.627631 3.656510 28 C 7.499001 4.070732 1.339461 4.009259 4.610978 29 C 7.723533 3.611985 2.343712 4.918388 4.958579 30 C 6.809030 2.344339 3.599315 4.772158 4.416188 31 C 5.508463 1.358186 4.052408 3.662861 3.382542 32 H 8.245921 6.284475 6.279721 4.899076 3.110435 33 H 6.276696 2.707042 5.706322 4.608123 2.128161 34 H 4.198878 4.761283 5.713483 0.969119 3.361269 35 H 2.833448 2.346311 6.086072 3.345492 4.031551 36 H 2.447652 7.109453 10.562906 6.080039 6.841006 37 H 4.415205 8.577311 11.375603 6.623595 7.382754 38 H 6.760813 10.660606 12.741916 8.029911 8.952699 39 H 7.103610 9.694505 9.900811 5.846868 7.722047 40 H 4.904706 7.334317 8.065373 3.682711 5.836884 41 H 6.510433 4.498882 2.587479 2.230358 3.894628 42 H 8.747238 4.499481 2.580170 5.956852 5.918907 43 H 7.236549 2.554084 4.496844 5.736533 5.077270 44 H 3.719156 2.312931 6.376096 3.345704 2.054689 45 H 3.612806 3.890827 6.708402 2.588783 2.049054 46 H 4.228098 4.800591 5.422449 2.540389 5.189302 47 H 3.536860 4.578663 6.415355 3.889748 5.936378 48 H 4.640890 3.726990 4.690212 3.248677 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789165 6.651575 0.000000 9 N 9.721726 11.942474 7.610705 0.000000 10 C 1.318245 1.356455 6.091770 10.757584 0.000000 11 C 2.203850 1.314115 5.746164 11.695589 2.078488 12 C 2.430450 3.584108 3.283105 9.918471 3.457620 13 C 3.221843 4.405796 2.963317 9.986806 4.230461 14 C 4.648973 5.823605 2.467781 10.018829 5.719007 15 C 5.703293 6.883002 3.142087 10.299139 6.731291 16 C 4.935975 6.455214 1.300119 8.868126 6.158530 17 C 6.394578 8.085770 2.300854 7.743567 7.658978 18 C 5.661609 7.580929 1.375931 6.846025 6.970907 19 C 8.792102 11.025214 6.468955 1.158634 9.884904 20 C 6.125206 8.232591 2.455165 5.380106 7.419474 21 C 7.069032 9.143601 3.722329 4.820157 8.319648 22 C 7.816423 9.966068 4.862432 3.501061 9.016404 23 C 7.734719 9.966844 5.073005 2.586768 8.902572 24 C 6.876915 9.133830 4.233120 3.505125 8.061408 25 C 6.021290 8.234982 2.855526 4.824524 7.281153 26 C 3.702396 4.172075 4.422301 11.350020 4.319114 27 C 4.082558 4.502898 5.190487 11.583483 4.515742 28 C 5.068577 4.942441 6.532407 12.913176 5.204851 29 C 5.672066 5.102347 7.190798 13.960972 5.690903 30 C 5.400592 4.801287 6.662736 13.776249 5.528805 31 C 4.468184 4.327004 5.338327 12.531550 4.866858 32 H 2.092486 2.143154 6.809882 10.745516 1.076928 33 H 3.226183 2.143895 6.093658 12.474181 3.137061 34 H 3.386235 5.292492 2.029899 8.173754 4.614623 35 H 5.083474 5.901756 3.315725 10.920563 6.032928 36 H 7.280690 8.951963 3.338923 7.695926 8.525978 37 H 7.417277 9.360904 4.060845 5.622469 8.649438 38 H 8.652852 10.755628 5.819697 3.476951 9.817745 39 H 7.105123 9.360099 4.870886 3.484914 8.220665 40 H 5.547957 7.729014 2.501252 5.639042 6.798078 41 H 3.997205 4.827240 4.948763 10.816049 4.534238 42 H 6.587791 5.791736 8.259889 14.972125 6.464735 43 H 6.157793 5.301264 7.411719 14.657557 6.202016 44 H 3.273982 3.914145 3.771803 10.651475 4.104319 45 H 2.579393 4.189951 2.672810 8.938223 3.785604 46 H 5.611708 7.032355 2.938103 9.551415 6.684052 47 H 6.658599 7.847835 3.447484 10.482980 7.723560 48 H 5.917149 6.798895 4.142325 11.246172 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892304 2.506852 1.498936 2.477773 17 C 7.071922 4.645325 4.779246 3.903468 4.685975 18 C 6.696428 4.258337 4.247305 3.658529 4.333344 19 C 10.704257 8.841620 8.905058 8.891497 9.204075 20 C 7.523766 5.235916 5.261355 4.916232 5.447539 21 C 8.466680 6.264485 6.496408 6.126550 6.741816 22 C 9.421367 7.344400 7.562092 7.319313 7.844901 23 C 9.536813 7.549555 7.604734 7.516075 7.880243 24 C 8.707904 6.719756 6.581238 6.570252 6.810111 25 C 7.670294 5.523564 5.328728 5.212405 5.507983 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943415 3.625349 2.523350 3.559702 3.579295 28 C 4.531428 4.763603 3.792511 4.700383 4.584066 29 C 4.582508 5.102002 4.331937 5.070115 5.086044 30 C 3.997521 4.386580 3.831889 4.401463 4.703011 31 C 3.290446 3.087008 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830805 3.658675 4.710732 5.873551 34 H 4.603844 2.599572 1.920297 2.527235 3.068568 35 H 4.668593 2.762351 2.159361 1.090497 2.156212 36 H 7.948893 5.591264 5.831108 4.937208 5.689536 37 H 8.607058 6.406925 6.778223 6.291640 7.028667 38 H 10.224487 8.199130 8.518515 8.249809 8.826495 39 H 9.038665 7.190322 6.928534 7.044338 7.142360 40 H 7.165399 5.052532 4.618481 4.582893 4.722870 41 H 4.418944 3.873269 2.715411 3.788724 3.673368 42 H 5.406026 6.148923 5.411201 6.114230 6.043618 43 H 4.481826 5.046265 4.675635 5.087272 5.452007 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142462 4.161617 2.760316 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801833 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193557 5.732097 10.294079 6.750918 27 C 4.835447 7.200591 6.552168 10.588691 7.394054 28 C 6.077622 8.476373 7.895285 11.935721 8.770103 29 C 6.520179 8.906953 8.515510 12.945049 9.535679 30 C 5.821419 8.120836 7.908249 12.713391 9.053192 31 C 4.491693 6.768293 6.556201 11.450781 7.717603 32 H 7.019729 8.422472 7.637399 9.956734 7.914736 33 H 5.498906 7.237811 7.041694 11.446364 8.022499 34 H 2.529527 4.276040 3.264166 7.120493 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203985 6.591132 2.927952 37 H 4.814707 2.731866 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756429 4.016532 2.671388 4.586374 2.141197 41 H 4.860434 7.124755 6.299124 9.863628 6.960388 42 H 7.577931 9.966657 9.588024 13.970049 10.605073 43 H 6.461996 8.660897 8.591088 13.577657 9.806501 44 H 3.060616 4.679174 4.609132 9.551279 5.750788 45 H 2.612796 3.914381 3.434868 7.857993 4.297228 46 H 2.746476 4.795078 4.156550 8.493007 5.033081 47 H 2.700464 4.527343 4.398593 9.380585 5.563009 48 H 3.426835 5.714412 5.382092 10.168007 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053887 9.029217 7.937265 6.724690 27 C 8.714698 9.636469 9.416521 8.208718 7.112202 28 C 10.091513 11.018848 10.782767 9.556896 8.479010 29 C 10.813081 11.837583 11.731425 10.566280 9.411067 30 C 10.258623 11.376337 11.430809 10.364252 9.128768 31 C 8.899551 10.035876 10.144043 9.126352 7.864617 32 H 8.766219 9.322834 9.097481 8.272129 7.647447 33 H 8.957875 10.007934 10.220196 9.410077 8.289033 34 H 5.171740 6.047485 5.879179 4.757095 3.587605 35 H 6.790270 8.055139 8.380815 7.520632 6.149030 36 H 2.920027 4.238647 5.259848 5.269688 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304939 9.114513 8.760839 7.496314 6.497342 42 H 11.888733 12.904881 12.773581 11.589034 10.452535 43 H 10.959298 12.127317 12.268062 11.252486 9.987170 44 H 6.678121 7.855381 8.218789 7.485597 6.241782 45 H 5.251061 6.310036 6.565200 5.828763 4.665919 46 H 6.391698 7.365627 7.231934 6.067393 4.845289 47 H 6.770586 7.910645 8.043889 7.063535 5.760943 48 H 7.795469 8.883881 8.868129 7.746129 6.474171 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219405 5.217191 5.837703 6.421918 6.417062 33 H 3.299353 4.156638 4.572551 4.310208 3.475509 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936447 4.873790 4.939438 4.025437 36 H 7.237582 8.269569 9.538231 9.933409 9.099127 37 H 8.289503 9.135562 10.493398 11.097887 10.419953 38 H 10.022311 10.652035 12.034723 12.820194 12.310165 39 H 8.176295 8.266918 9.568600 10.673198 10.610430 40 H 5.921108 6.188405 7.535819 8.523247 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236074 45 H 3.446106 4.434942 5.672226 6.126195 5.453391 46 H 3.356483 3.618679 4.725465 5.487678 5.321958 47 H 3.999976 4.622964 5.535494 5.919130 5.450317 48 H 2.664986 3.048436 3.806707 4.220467 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842017 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252816 5.157680 0.000000 35 H 2.790452 7.032583 4.431222 3.528523 0.000000 36 H 7.750781 9.266399 8.091046 5.310264 5.194024 37 H 9.043791 9.166884 9.002299 5.702559 6.803443 38 H 10.955896 10.101539 10.795750 7.067896 8.924629 39 H 9.443337 8.329733 9.800528 5.026522 8.055899 40 H 7.130446 7.186679 7.784765 2.795180 5.600136 41 H 3.357011 5.088603 4.841908 3.145996 4.416491 42 H 3.376704 7.120417 5.082405 6.901674 5.937981 43 H 2.127786 7.110584 3.742443 6.533516 4.513868 44 H 2.948578 5.147012 2.581322 3.520629 2.464786 45 H 4.132132 4.646103 3.732569 2.361637 3.245275 46 H 4.347506 7.416414 6.336813 2.607518 3.053049 47 H 4.501467 8.586352 6.694001 3.903176 2.518046 48 H 3.199104 7.636110 5.733034 3.698601 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838699 10.154474 7.450108 5.522672 42 H 10.988247 12.176647 13.891996 11.657945 9.545080 43 H 9.585846 11.034335 13.026400 11.553245 9.242461 44 H 5.546348 6.652820 8.645536 8.045799 5.849794 45 H 4.817971 5.401878 7.141779 6.379182 4.346128 46 H 5.810455 6.836006 8.392484 6.285612 3.953924 47 H 5.427324 6.972958 8.846550 7.466394 5.083471 48 H 6.717023 8.086099 9.876453 7.999755 5.623566 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213782 4.689128 0.000000 45 H 4.473069 7.183199 6.118078 1.769820 0.000000 46 H 3.387634 6.440858 6.183999 4.647813 4.310883 47 H 4.739942 6.824274 6.074689 4.784558 4.893271 48 H 3.332808 5.111111 4.706335 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116462003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718436146 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000012 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000201 -0.000001653 -0.000001587 2 9 0.000000143 -0.000000618 -0.000000697 3 9 0.000002484 0.000001711 0.000001024 4 8 0.000000628 0.000000587 0.000000250 5 7 -0.000000949 0.000000539 0.000000704 6 7 -0.000001098 0.000000820 0.000001518 7 7 -0.000001493 0.000000996 0.000001658 8 7 0.000000186 -0.000000665 -0.000000629 9 7 -0.000001212 0.000000450 0.000000900 10 6 -0.000001374 0.000001322 0.000001778 11 6 -0.000001193 0.000000567 0.000000818 12 6 -0.000000719 -0.000000123 0.000000115 13 6 0.000000362 -0.000000005 -0.000000053 14 6 0.000000595 -0.000000620 -0.000000838 15 6 0.000001615 -0.000000374 -0.000000992 16 6 -0.000000141 -0.000000735 -0.000001050 17 6 -0.000000791 -0.000001562 -0.000001419 18 6 -0.000000670 -0.000000779 -0.000000597 19 6 -0.000000937 0.000000146 0.000000844 20 6 -0.000000619 -0.000000628 -0.000000520 21 6 -0.000001395 -0.000000867 -0.000000617 22 6 -0.000001551 -0.000000632 -0.000000138 23 6 -0.000000950 -0.000000031 0.000000130 24 6 -0.000000242 0.000000288 0.000000259 25 6 -0.000000114 0.000000031 0.000000034 26 6 0.000000798 0.000000407 0.000000068 27 6 0.000001462 0.000000852 0.000000582 28 6 0.000001839 0.000001088 0.000000672 29 6 0.000001650 0.000000900 0.000000261 30 6 0.000001015 0.000000273 -0.000000116 31 6 0.000000568 0.000000071 -0.000000147 32 1 -0.000001581 0.000001705 0.000002393 33 1 -0.000001066 0.000000120 0.000000556 34 1 0.000000334 0.000000320 0.000000392 35 1 0.000000488 -0.000000905 -0.000001129 36 1 -0.000001076 -0.000001905 -0.000001805 37 1 -0.000001687 -0.000001407 -0.000000937 38 1 -0.000001970 -0.000000905 -0.000000276 39 1 0.000000083 0.000000748 0.000000802 40 1 0.000000370 0.000000252 0.000000153 41 1 0.000001511 0.000001197 0.000000781 42 1 0.000002051 0.000000995 0.000000418 43 1 0.000001019 -0.000000124 -0.000000351 44 1 -0.000000861 -0.000000518 -0.000000273 45 1 -0.000001022 -0.000000211 0.000000153 46 1 0.000001802 -0.000000055 -0.000000686 47 1 0.000001880 -0.000000815 -0.000001517 48 1 0.000002027 -0.000000247 -0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002484 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000045 Search for a local minimum. Step number 122 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 28 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 53 54 55 56 58 59 60 61 62 64 65 67 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 91 94 95 96 98 99 100 101 102 103 104 105 107 108 109 110 111 112 114 115 116 117 118 119 120 122 Trust test= 0.00D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00007 0.00103 0.00234 0.00312 0.00439 Eigenvalues --- 0.00520 0.00674 0.00814 0.01099 0.01223 Eigenvalues --- 0.01599 0.01789 0.01859 0.01920 0.01988 Eigenvalues --- 0.02046 0.02074 0.02123 0.02152 0.02164 Eigenvalues --- 0.02175 0.02212 0.02222 0.02255 0.02260 Eigenvalues --- 0.02288 0.02319 0.02378 0.02409 0.02582 Eigenvalues --- 0.02646 0.02723 0.03106 0.03447 0.04221 Eigenvalues --- 0.04661 0.04798 0.04947 0.05097 0.05178 Eigenvalues --- 0.05589 0.05697 0.05777 0.05925 0.06352 Eigenvalues --- 0.07509 0.08155 0.08450 0.08983 0.11441 Eigenvalues --- 0.12074 0.12860 0.13779 0.14066 0.14289 Eigenvalues --- 0.14512 0.15010 0.15623 0.15699 0.15783 Eigenvalues --- 0.15829 0.15933 0.15973 0.16099 0.16550 Eigenvalues --- 0.17131 0.18329 0.19121 0.20184 0.20847 Eigenvalues --- 0.21346 0.21799 0.22054 0.22475 0.22775 Eigenvalues --- 0.23269 0.23404 0.23574 0.23792 0.24700 Eigenvalues --- 0.24983 0.25163 0.25275 0.26097 0.27298 Eigenvalues --- 0.27513 0.28010 0.28563 0.29014 0.30315 Eigenvalues --- 0.31171 0.33853 0.34840 0.35998 0.36584 Eigenvalues --- 0.36994 0.38026 0.39516 0.40585 0.42382 Eigenvalues --- 0.42741 0.43522 0.44445 0.45060 0.45438 Eigenvalues --- 0.45793 0.46198 0.46569 0.47049 0.47285 Eigenvalues --- 0.48024 0.48336 0.48945 0.49504 0.50034 Eigenvalues --- 0.50229 0.50938 0.51477 0.52293 0.53313 Eigenvalues --- 0.54343 0.55652 0.57752 0.59215 0.59733 Eigenvalues --- 0.61036 0.62053 0.62201 0.63897 0.64090 Eigenvalues --- 0.64887 0.65337 0.66676 0.70505 0.73736 Eigenvalues --- 0.76641 0.82680 1.37779 Eigenvalue 1 is 7.26D-05 Eigenvector: D52 D53 D48 D49 D17 1 -0.28804 -0.28041 -0.25358 -0.24595 -0.21571 D50 D51 D62 D60 A85 1 -0.19292 -0.18529 0.14246 0.14024 -0.13994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.48056908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90327 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91250 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 0.00000 0.00000 1.98504 A40 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2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10171 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A74 2.13702 -0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 0.00000 0.00000 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-0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 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 0.000009 0.000004 NO Predicted change in Energy=-2.758396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904995 8.064267 6.675683 2 9 0 -1.752092 11.004190 3.035846 3 9 0 2.296325 9.258793 -0.100028 4 8 0 1.182300 8.323109 4.443770 5 7 0 1.088872 11.261554 5.002154 6 7 0 2.345381 11.047037 5.440345 7 7 0 2.230177 12.965977 4.247754 8 7 0 -0.469175 7.321270 6.504815 9 7 0 3.560776 4.031854 12.060173 10 6 0 2.985818 12.095773 4.963100 11 6 0 1.043368 12.403345 4.290498 12 6 0 0.041208 10.303149 5.229381 13 6 0 0.060703 9.131446 4.219259 14 6 0 -1.251239 8.299389 4.378407 15 6 0 -1.236367 7.070980 3.468127 16 6 0 -1.416645 7.872530 5.805728 17 6 0 -2.172764 7.350934 8.051047 18 6 0 -0.872586 7.022500 7.785901 19 6 0 2.813048 4.542566 11.337324 20 6 0 0.073904 6.393681 8.712182 21 6 0 -0.174363 6.353305 10.086975 22 6 0 0.717537 5.746417 10.949451 23 6 0 1.888252 5.170104 10.448212 24 6 0 2.150198 5.213591 9.076944 25 6 0 1.249505 5.820109 8.221399 26 6 0 0.169082 9.642184 2.794994 27 6 0 1.207098 9.217003 1.972983 28 6 0 1.289293 9.684019 0.674069 29 6 0 0.369478 10.570367 0.144968 30 6 0 -0.666698 11.007035 0.957905 31 6 0 -0.744668 10.537899 2.253324 32 1 0 4.037235 12.242237 5.144330 33 1 0 0.133761 12.770095 3.844078 34 1 0 1.064421 7.914944 5.314801 35 1 0 -2.087817 8.945211 4.109642 36 1 0 -2.732576 7.191866 8.956075 37 1 0 -1.064065 6.817149 10.490095 38 1 0 0.522150 5.721117 12.011688 39 1 0 3.056756 4.769695 8.691766 40 1 0 1.444450 5.849710 7.159629 41 1 0 1.945724 8.532850 2.358657 42 1 0 0.472460 10.911525 -0.874155 43 1 0 -1.409214 11.707119 0.604454 44 1 0 -0.910993 10.826169 5.183057 45 1 0 0.174137 9.901063 6.231359 46 1 0 -0.369856 6.454999 3.699079 47 1 0 -2.138624 6.478001 3.608791 48 1 0 -1.178042 7.372885 2.423921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818791 0.000000 3 F 8.625015 5.410157 0.000000 4 O 4.664163 4.216765 4.771023 0.000000 5 N 5.382780 3.464633 5.612598 2.992488 0.000000 6 N 6.163556 4.751078 5.822024 3.125013 1.347904 7 N 7.502772 4.601717 5.714087 4.763685 2.185579 8 N 2.552343 5.219533 7.417948 2.824706 4.495703 9 N 9.330556 12.580879 13.296249 9.059890 10.401659 10 C 7.340821 5.230072 5.844581 4.213713 2.072643 11 C 6.332952 3.368439 5.543900 4.085477 1.346184 12 C 3.972970 2.918729 5.880377 2.416575 1.437975 13 C 3.996030 2.862492 4.865230 1.400641 2.491468 14 C 2.840364 3.060927 5.793276 2.434533 3.826174 15 C 3.749580 3.990361 5.477059 2.893036 5.031987 16 C 1.734581 4.194289 7.112371 2.968580 4.290551 17 C 1.713660 6.218962 9.489610 5.021357 5.935231 18 C 2.539399 6.260225 8.788111 4.133278 5.437477 19 C 8.174918 11.467678 12.382360 8.029504 9.394252 20 C 3.976434 7.537364 9.529065 4.813583 6.204084 21 C 4.692616 8.592926 10.877555 6.129146 7.179281 22 C 6.063024 9.816740 11.701297 7.012790 8.119419 23 C 6.751545 10.110976 11.320304 6.818587 8.210014 24 C 6.280715 9.233297 10.030047 5.663235 7.369409 25 C 4.968435 7.923020 9.064576 4.532108 6.324450 26 C 5.196106 2.367273 3.612935 2.342014 2.887893 27 C 6.352441 3.616701 2.342122 2.627632 3.656507 28 C 7.499001 4.070732 1.339461 4.009260 4.610976 29 C 7.723532 3.611985 2.343712 4.918388 4.958580 30 C 6.809026 2.344339 3.599315 4.772159 4.416192 31 C 5.508459 1.358186 4.052409 3.662862 3.382545 32 H 8.245910 6.284487 6.279730 4.899082 3.110433 33 H 6.276690 2.707047 5.706304 4.608119 2.128162 34 H 4.198876 4.761284 5.713484 0.969118 3.361271 35 H 2.833445 2.346304 6.086079 3.345493 4.031548 36 H 2.447652 7.109450 10.562909 6.080039 6.841004 37 H 4.415208 8.577326 11.375612 6.623603 7.382775 38 H 6.760815 10.660618 12.741920 8.029915 8.952719 39 H 7.103609 9.694503 9.900803 5.846863 7.722049 40 H 4.904706 7.334312 8.065368 3.682705 5.836882 41 H 6.510435 4.498883 2.587479 2.230359 3.894624 42 H 8.747236 4.499481 2.580170 5.956853 5.918909 43 H 7.236543 2.554083 4.496844 5.736533 5.077275 44 H 3.719150 2.312933 6.376092 3.345703 2.054689 45 H 3.612795 3.890829 6.708402 2.588785 2.049054 46 H 4.228102 4.800582 5.422453 2.540391 5.189303 47 H 3.536862 4.578653 6.415366 3.889749 5.936377 48 H 4.640890 3.726978 4.690223 3.248682 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789172 6.651583 0.000000 9 N 9.721733 11.942485 7.610700 0.000000 10 C 1.318245 1.356455 6.091777 10.757593 0.000000 11 C 2.203851 1.314115 5.746171 11.695600 2.078487 12 C 2.430450 3.584108 3.283113 9.918478 3.457620 13 C 3.221846 4.405798 2.963322 9.986805 4.230465 14 C 4.648974 5.823605 2.467783 10.018826 5.719008 15 C 5.703297 6.883004 3.142086 10.299132 6.731296 16 C 4.935974 6.455215 1.300119 8.868122 6.158529 17 C 6.394574 8.085768 2.300853 7.743569 7.658974 18 C 5.661612 7.580934 1.375931 6.846025 6.970910 19 C 8.792111 11.025226 6.468951 1.158634 9.884914 20 C 6.125214 8.232601 2.455163 5.380106 7.419482 21 C 7.069045 9.143618 3.722329 4.820157 8.319662 22 C 7.816437 9.966086 4.862431 3.501062 9.016419 23 C 7.734729 9.966857 5.073002 2.586768 8.902584 24 C 6.876921 9.133836 4.233116 3.505123 8.061414 25 C 6.021294 8.234987 2.855522 4.824522 7.281157 26 C 3.702401 4.172077 4.422306 11.350019 4.319119 27 C 4.082562 4.502897 5.190492 11.583478 4.515746 28 C 5.068583 4.942442 6.532411 12.913170 5.204858 29 C 5.672074 5.102352 7.190802 13.960968 5.690913 30 C 5.400601 4.801296 6.662739 13.776248 5.528817 31 C 4.468191 4.327011 5.338331 12.531550 4.866867 32 H 2.092486 2.143153 6.809888 10.745524 1.076928 33 H 3.226184 2.143895 6.093665 12.474193 3.137061 34 H 3.386241 5.292496 2.029901 8.173751 4.614628 35 H 5.083473 5.901755 3.315727 10.920560 6.032927 36 H 7.280684 8.951960 3.338923 7.695932 8.525972 37 H 7.417294 9.360926 4.060848 5.622469 8.649456 38 H 8.652869 10.755651 5.819696 3.476954 9.817764 39 H 7.105126 9.360103 4.870881 3.484912 8.220669 40 H 5.547957 7.729013 2.501246 5.639039 6.798077 41 H 3.997207 4.827237 4.948767 10.816042 4.534241 42 H 6.587800 5.791744 8.259892 14.972121 6.464748 43 H 6.157803 5.301276 7.411721 14.657557 6.202029 44 H 3.273981 3.914144 3.771812 10.651485 4.104316 45 H 2.579392 4.189951 2.672819 8.938233 3.785603 46 H 5.611714 7.032358 2.938102 9.551408 6.684058 47 H 6.658602 7.847836 3.447480 10.482969 7.723563 48 H 5.917155 6.798898 4.142325 11.246165 6.789023 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702703 2.531725 1.561679 0.000000 15 C 5.857270 3.896297 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498937 2.477773 17 C 7.071923 4.645325 4.779246 3.903467 4.685975 18 C 6.696434 4.258342 4.247308 3.658530 4.333343 19 C 10.704269 8.841628 8.905059 8.891495 9.204070 20 C 7.523777 5.235925 5.261358 4.916232 5.447537 21 C 8.466699 6.264499 6.496415 6.126553 6.741814 22 C 9.421386 7.344415 7.562099 7.319314 7.844897 23 C 9.536826 7.549564 7.604737 7.516073 7.880238 24 C 8.707911 6.719760 6.581237 6.570249 6.810106 25 C 7.670298 5.523567 5.328727 5.212402 5.507979 26 C 3.259589 2.525761 1.516948 2.515474 3.006574 27 C 3.943407 3.625347 2.523351 3.559706 3.579301 28 C 4.531420 4.763602 3.792511 4.700386 4.584070 29 C 4.582505 5.102001 4.331937 5.070116 5.086044 30 C 3.997522 4.386581 3.831889 4.401462 4.703006 31 C 3.290447 3.087009 2.547868 3.127862 3.706352 32 H 3.117407 4.442468 5.132795 6.640832 7.573800 33 H 1.077581 2.830805 3.658670 4.710727 5.873543 34 H 4.603845 2.599574 1.920297 2.527234 3.068567 35 H 4.668589 2.762347 2.159361 1.090497 2.156212 36 H 7.948893 5.591262 5.831107 4.937207 5.689537 37 H 8.607082 6.406944 6.778234 6.291645 7.028666 38 H 10.224510 8.199146 8.518522 8.249810 8.826491 39 H 9.038667 7.190323 6.928530 7.044333 7.142354 40 H 7.165397 5.052531 4.618477 4.582888 4.722867 41 H 4.418935 3.873267 2.715412 3.788729 3.673377 42 H 5.406025 6.148923 5.411201 6.114230 6.043616 43 H 4.481831 5.046267 4.675635 5.087268 5.451998 44 H 2.665272 1.087374 2.178344 2.673546 4.141050 45 H 3.283888 1.087797 2.157249 2.833811 4.199326 46 H 6.142459 4.161617 2.760315 2.154088 1.087939 47 H 6.760141 4.691454 3.500069 2.167306 1.088796 48 H 5.807263 4.235992 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718648 6.598854 5.687405 0.000000 20 C 3.585556 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022229 2.496052 3.710361 1.397613 22 C 5.960954 4.396483 3.763632 2.447625 2.416316 23 C 6.306989 5.195601 4.259283 1.428136 2.793349 24 C 5.522063 4.930386 3.751822 2.449278 2.415918 25 C 4.142011 3.752915 2.477634 3.712920 1.397100 26 C 3.835456 6.193558 5.732100 10.294079 6.750922 27 C 4.835449 7.200593 6.552172 10.588689 7.394057 28 C 6.077624 8.476374 7.895288 11.935719 8.770106 29 C 6.520181 8.906954 8.515512 12.945048 9.535682 30 C 5.821419 8.120835 7.908251 12.713392 9.053195 31 C 4.491694 6.768293 6.556203 11.450783 7.717607 32 H 7.019729 8.422466 7.637401 9.956744 7.914744 33 H 5.498907 7.237814 7.041701 11.446377 8.022511 34 H 2.529525 4.276039 3.264167 7.120493 3.851956 35 H 2.116087 4.252483 4.323019 9.779630 5.689176 36 H 3.481331 1.075997 2.203987 6.591137 2.927954 37 H 4.814710 2.731867 2.718730 4.574224 2.152968 38 H 6.848463 5.060192 4.636395 2.663074 3.397058 39 H 6.161828 5.866958 4.619031 2.666451 3.396344 40 H 3.756424 4.016533 2.671387 4.586374 2.141197 41 H 4.860437 7.124758 6.299128 9.863625 6.960391 42 H 7.577932 9.966657 9.588026 13.970048 10.605076 43 H 6.461994 8.660894 8.591089 13.577659 9.806504 44 H 3.060618 4.679175 4.609140 9.551290 5.750799 45 H 2.612794 3.914379 3.434874 7.858004 4.297239 46 H 2.746476 4.795081 4.156550 8.493002 5.033079 47 H 2.700462 4.527341 4.398589 9.380575 5.563002 48 H 3.426835 5.714412 5.382092 10.168002 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405169 1.397837 0.000000 24 C 2.778974 2.417168 1.396740 0.000000 25 C 2.406672 2.780411 2.406076 1.382414 0.000000 26 C 8.006726 9.053892 9.029219 7.937263 6.724689 27 C 8.714704 9.636473 9.416521 8.208715 7.112200 28 C 10.091518 11.018851 10.782767 9.556893 8.479008 29 C 10.813088 11.837588 11.731426 10.566277 9.411064 30 C 10.258630 11.376343 11.430811 10.364250 9.128766 31 C 8.899559 10.035884 10.144046 9.126352 7.864616 32 H 8.766231 9.322848 9.097492 8.272136 7.647452 33 H 8.957895 10.007955 10.220210 9.410083 8.289037 34 H 5.171744 6.047488 5.879179 4.757094 3.587604 35 H 6.790272 8.055141 8.380814 7.520629 6.149027 36 H 2.920029 4.238650 5.259852 5.269693 4.275329 37 H 1.081307 2.128751 3.380929 3.860036 3.390232 38 H 2.142268 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860287 3.387270 2.139819 1.079924 41 H 8.304943 9.114515 8.760837 7.496311 6.497340 42 H 11.888739 12.904885 12.773582 11.589031 10.452532 43 H 10.959305 12.127324 12.268065 11.252484 9.987168 44 H 6.678138 7.855398 8.218801 7.485604 6.241787 45 H 5.251077 6.310052 6.565213 5.828771 4.665925 46 H 6.391695 7.365623 7.231929 6.067388 4.845286 47 H 6.770578 7.910636 8.043880 7.063528 5.760937 48 H 7.795467 8.883878 8.868126 7.746125 6.474168 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373342 2.712960 2.384856 1.379956 32 H 5.219412 5.217199 5.837714 6.421932 6.417076 33 H 3.299342 4.156624 4.572535 4.310195 3.475502 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703269 3.936452 4.873794 4.939440 4.025436 36 H 7.237583 8.269571 9.538233 9.933409 9.099126 37 H 8.289514 9.135572 10.493407 11.097898 10.419965 38 H 10.022318 10.652040 12.034729 12.820201 12.310174 39 H 8.176290 8.266911 9.568593 10.673191 10.610425 40 H 5.921103 6.188400 7.535814 8.523241 8.337645 41 H 2.139502 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399035 3.862466 3.373384 2.160342 1.079989 44 H 2.875975 4.168969 5.145555 5.204554 4.236072 45 H 3.446106 4.434943 5.672226 6.126196 5.453392 46 H 3.356482 3.618682 4.725466 5.487675 5.321952 47 H 3.999978 4.622971 5.535500 5.919131 5.450313 48 H 2.664987 3.048444 3.806713 4.220467 3.951926 31 32 33 34 35 31 C 0.000000 32 H 5.842028 0.000000 33 H 2.878340 4.148059 0.000000 34 H 4.418748 5.252823 5.157679 0.000000 35 H 2.790451 7.032583 4.431216 3.528522 0.000000 36 H 7.750780 9.266391 8.091048 5.310264 5.194021 37 H 9.043804 9.166899 9.002327 5.702567 6.803448 38 H 10.955906 10.101556 10.795776 7.067901 8.924631 39 H 9.443333 8.329738 9.800530 5.026518 8.055894 40 H 7.130441 7.186680 7.784762 2.795175 5.600131 41 H 3.357012 5.088610 4.841894 3.145996 4.416497 42 H 3.376703 7.120434 5.082394 6.901674 5.937983 43 H 2.127785 7.110600 3.742440 6.533516 4.513864 44 H 2.948576 5.147009 2.581323 3.520631 2.464780 45 H 4.132133 4.646101 3.732571 2.361642 3.245269 46 H 4.347500 7.416423 6.336805 2.607518 3.053049 47 H 4.501463 8.586357 6.693993 3.903174 2.518047 48 H 3.199098 7.636120 5.733023 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700331 2.456137 0.000000 39 H 6.281174 4.940366 4.283844 0.000000 40 H 4.740902 4.280255 4.940612 2.472530 0.000000 41 H 8.198211 8.838707 10.154477 7.450101 5.522667 42 H 10.988246 12.176658 13.892003 11.657938 9.545074 43 H 9.585842 11.034347 13.026410 11.553240 9.242454 44 H 5.546349 6.652843 8.645556 8.045803 5.849794 45 H 4.817967 5.401898 7.141797 6.379188 4.346130 46 H 5.810459 6.836005 8.392480 6.285606 3.953921 47 H 5.427323 6.972951 8.846540 7.466386 5.083465 48 H 6.717022 8.086099 9.876450 7.999750 5.623563 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625730 6.213779 4.689126 0.000000 45 H 4.473070 7.183200 6.118079 1.769820 0.000000 46 H 3.387641 6.440854 6.183990 4.647811 4.310885 47 H 4.739951 6.824273 6.074681 4.784554 4.893268 48 H 3.332821 5.111109 4.706324 4.428241 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3112986149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2714960344 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000011 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000001840 -0.000001629 2 9 0.000000248 -0.000000430 -0.000000692 3 9 0.000002057 0.000001766 0.000001250 4 8 0.000000499 0.000000700 -0.000000065 5 7 -0.000001353 0.000000136 0.000000587 6 7 -0.000001279 0.000001399 0.000001422 7 7 -0.000001275 0.000000797 0.000001475 8 7 -0.000000036 -0.000000193 -0.000001289 9 7 -0.000001489 0.000000641 0.000000850 10 6 -0.000000597 0.000001257 0.000001870 11 6 -0.000001706 0.000000524 0.000001279 12 6 -0.000000691 0.000000129 -0.000000050 13 6 0.000000466 0.000000239 0.000000059 14 6 0.000000806 -0.000000916 -0.000000713 15 6 0.000001747 -0.000000549 -0.000000915 16 6 -0.000000017 -0.000000491 -0.000001175 17 6 -0.000000841 -0.000001524 -0.000001104 18 6 -0.000000801 -0.000001053 -0.000000611 19 6 -0.000000503 -0.000000242 0.000000808 20 6 -0.000000571 -0.000000431 -0.000000459 21 6 -0.000001675 -0.000000884 -0.000000524 22 6 -0.000001650 -0.000000458 0.000000057 23 6 -0.000000955 -0.000000001 0.000000480 24 6 -0.000000335 0.000000290 -0.000000099 25 6 0.000000028 -0.000000276 0.000000028 26 6 0.000000892 -0.000000131 -0.000000033 27 6 0.000001197 0.000001072 0.000000508 28 6 0.000002115 0.000001160 0.000000710 29 6 0.000001645 0.000000693 0.000000218 30 6 0.000001157 0.000000328 -0.000000243 31 6 0.000000592 -0.000000309 0.000000075 32 1 -0.000001523 0.000001733 0.000002393 33 1 -0.000000990 0.000000120 0.000000692 34 1 0.000000305 0.000000197 0.000000677 35 1 0.000000477 -0.000001000 -0.000001096 36 1 -0.000000952 -0.000001914 -0.000001809 37 1 -0.000001700 -0.000001357 -0.000000972 38 1 -0.000001908 -0.000000901 -0.000000313 39 1 0.000000202 0.000000774 0.000000819 40 1 0.000000366 0.000000300 0.000000172 41 1 0.000001449 0.000001296 0.000000800 42 1 0.000002128 0.000001061 0.000000487 43 1 0.000000967 -0.000000019 -0.000000480 44 1 -0.000000979 -0.000000480 -0.000000218 45 1 -0.000000935 -0.000000178 0.000000072 46 1 0.000001706 0.000000030 -0.000000702 47 1 0.000001872 -0.000000810 -0.000001600 48 1 0.000001986 -0.000000254 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002393 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000140 Search for a local minimum. Step number 123 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 DE= -2.86D-11 DEPred=-2.76D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00058 0.00212 0.00321 0.00384 0.00616 Eigenvalues --- 0.00699 0.00752 0.00930 0.01080 0.01551 Eigenvalues --- 0.01668 0.01798 0.01892 0.01970 0.02027 Eigenvalues --- 0.02094 0.02115 0.02143 0.02160 0.02172 Eigenvalues --- 0.02196 0.02227 0.02233 0.02255 0.02291 Eigenvalues --- 0.02326 0.02348 0.02444 0.02609 0.02652 Eigenvalues --- 0.02712 0.03235 0.03704 0.04076 0.04611 Eigenvalues --- 0.04682 0.04866 0.05146 0.05267 0.05559 Eigenvalues --- 0.05696 0.05709 0.05799 0.06362 0.06545 Eigenvalues --- 0.07948 0.08147 0.09173 0.09400 0.11148 Eigenvalues --- 0.11957 0.13006 0.14016 0.14193 0.14477 Eigenvalues --- 0.14678 0.15398 0.15585 0.15713 0.15768 Eigenvalues --- 0.15850 0.15918 0.16012 0.16362 0.16643 Eigenvalues --- 0.17036 0.18222 0.19433 0.20375 0.21050 Eigenvalues --- 0.21538 0.21767 0.22104 0.22478 0.22756 Eigenvalues --- 0.23142 0.23380 0.23985 0.24448 0.24874 Eigenvalues --- 0.25083 0.25263 0.25985 0.27143 0.27613 Eigenvalues --- 0.27896 0.28261 0.28970 0.30259 0.30818 Eigenvalues --- 0.32339 0.32804 0.35243 0.35861 0.36787 Eigenvalues --- 0.37309 0.37999 0.39345 0.40094 0.41845 Eigenvalues --- 0.42501 0.43970 0.44368 0.44976 0.45333 Eigenvalues --- 0.45801 0.46055 0.46694 0.46862 0.47377 Eigenvalues --- 0.48133 0.48425 0.49064 0.49269 0.49576 Eigenvalues --- 0.50370 0.50680 0.51691 0.52468 0.52855 Eigenvalues --- 0.53634 0.54390 0.54768 0.57790 0.58394 Eigenvalues --- 0.59630 0.60811 0.61791 0.62179 0.63176 Eigenvalues --- 0.64487 0.65024 0.65710 0.66878 0.67589 Eigenvalues --- 0.73752 0.76835 1.36878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.85707923D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.82313490D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61304 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 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3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.20655 -0.00000 0.00000 -0.00001 -0.00001 1.20655 D31 -2.96044 -0.00000 0.00000 -0.00001 -0.00001 -2.96045 D32 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85145 D33 -2.96093 0.00000 0.00000 -0.00000 -0.00000 -2.96093 D34 -0.84474 -0.00000 0.00000 -0.00000 -0.00000 -0.84474 D35 1.26426 0.00000 0.00000 0.00000 0.00000 1.26426 D36 -0.87819 0.00000 0.00000 -0.00000 -0.00000 -0.87819 D37 1.23800 -0.00000 0.00000 -0.00000 -0.00000 1.23800 D38 -2.93618 0.00000 0.00000 0.00000 0.00000 -2.93618 D39 -0.96036 0.00000 0.00000 -0.00000 -0.00000 -0.96036 D40 1.16494 0.00000 0.00000 -0.00000 -0.00000 1.16494 D41 -3.05618 0.00000 0.00000 -0.00000 -0.00000 -3.05618 D42 -3.07240 0.00000 0.00000 -0.00000 -0.00000 -3.07240 D43 -0.94710 0.00000 0.00000 -0.00000 -0.00000 -0.94710 D44 1.11497 0.00000 0.00000 -0.00000 -0.00000 1.11496 D45 1.08631 -0.00000 0.00000 -0.00001 -0.00001 1.08630 D46 -3.07157 -0.00000 0.00000 -0.00001 -0.00001 -3.07158 D47 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3.13456 D102 -0.01706 0.00000 0.00000 -0.00000 -0.00000 -0.01707 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13461 D107 -3.11112 0.00000 0.00000 -0.00000 -0.00000 -3.11113 D108 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01226 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13926 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 0.00001 0.00001 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.673812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904995 8.064268 6.675684 2 9 0 -1.752083 11.004208 3.035841 3 9 0 2.296311 9.258752 -0.100028 4 8 0 1.182296 8.323120 4.443775 5 7 0 1.088865 11.261559 5.002163 6 7 0 2.345371 11.047037 5.440363 7 7 0 2.230179 12.965985 4.247785 8 7 0 -0.469182 7.321262 6.504805 9 7 0 3.560781 4.031860 12.060171 10 6 0 2.985815 12.095774 4.963130 11 6 0 1.043368 12.403355 4.290516 12 6 0 0.041196 10.303155 5.229383 13 6 0 0.060696 9.131452 4.219261 14 6 0 -1.251245 8.299387 4.378403 15 6 0 -1.236366 7.070983 3.468118 16 6 0 -1.416653 7.872526 5.805721 17 6 0 -2.172762 7.350933 8.051046 18 6 0 -0.872586 7.022497 7.785896 19 6 0 2.813059 4.542571 11.337316 20 6 0 0.073908 6.393679 8.712175 21 6 0 -0.174353 6.353317 10.086970 22 6 0 0.717549 5.746430 10.949446 23 6 0 1.888258 5.170107 10.448205 24 6 0 2.150198 5.213584 9.076935 25 6 0 1.249503 5.820099 8.221391 26 6 0 0.169080 9.642184 2.794995 27 6 0 1.207090 9.216988 1.972984 28 6 0 1.289287 9.683996 0.674069 29 6 0 0.369483 10.570351 0.144964 30 6 0 -0.666687 11.007035 0.957899 31 6 0 -0.744661 10.537906 2.253321 32 1 0 4.037230 12.242236 5.144370 33 1 0 0.133765 12.770109 3.844092 34 1 0 1.064420 7.914960 5.314809 35 1 0 -2.087825 8.945207 4.109638 36 1 0 -2.732572 7.191862 8.956075 37 1 0 -1.064048 6.817170 10.490090 38 1 0 0.522169 5.721141 12.011685 39 1 0 3.056753 4.769682 8.691757 40 1 0 1.444445 5.849693 7.159620 41 1 0 1.945707 8.532828 2.358660 42 1 0 0.472468 10.911500 -0.874161 43 1 0 -1.409198 11.707123 0.604446 44 1 0 -0.911003 10.826176 5.183061 45 1 0 0.174123 9.901064 6.231358 46 1 0 -0.369853 6.455005 3.699064 47 1 0 -2.138619 6.477999 3.608779 48 1 0 -1.178043 7.372893 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818808 0.000000 3 F 8.625001 5.410156 0.000000 4 O 4.664158 4.216763 4.771015 0.000000 5 N 5.382774 3.464627 5.612621 2.992482 0.000000 6 N 6.163544 4.751073 5.822053 3.125005 1.347904 7 N 7.502768 4.601716 5.714143 4.763682 2.185578 8 N 2.552341 5.219544 7.417927 2.824703 4.495707 9 N 9.330556 12.580886 13.296230 9.059889 10.401653 10 C 7.340812 5.230070 5.844629 4.213707 2.072645 11 C 6.332951 3.368437 5.543940 4.085475 1.346184 12 C 3.972963 2.918724 5.880387 2.416573 1.437977 13 C 3.996025 2.862493 4.865228 1.400641 2.491470 14 C 2.840364 3.060943 5.793262 2.434535 3.826180 15 C 3.749589 3.990375 5.477026 2.893040 5.031989 16 C 1.734578 4.194304 7.112356 2.968580 4.290556 17 C 1.713661 6.218977 9.489594 5.021351 5.935225 18 C 2.539399 6.260237 8.788091 4.133271 5.437472 19 C 8.174919 11.467684 12.382336 8.029499 9.394243 20 C 3.976434 7.537373 9.529042 4.813575 6.204078 21 C 4.692614 8.592929 10.877530 6.129132 7.179263 22 C 6.063023 9.816744 11.701273 7.012780 8.119402 23 C 6.751545 10.110982 11.320280 6.818581 8.210005 24 C 6.280715 9.233307 10.030025 5.663234 7.369409 25 C 4.968436 7.923032 9.064555 4.532109 6.324454 26 C 5.196105 2.367274 3.612933 2.342010 2.887901 27 C 6.352431 3.616701 2.342121 2.627626 3.656524 28 C 7.498993 4.070732 1.339461 4.009254 4.610994 29 C 7.723532 3.611986 2.343711 4.918383 4.958595 30 C 6.809035 2.344341 3.599314 4.772155 4.416199 31 C 5.508468 1.358188 4.052407 3.662858 3.382547 32 H 8.245897 6.284485 6.279784 4.899076 3.110435 33 H 6.276696 2.707046 5.706340 4.608118 2.128161 34 H 4.198872 4.761285 5.713475 0.969118 3.361259 35 H 2.833446 2.346326 6.086070 3.345494 4.031556 36 H 2.447653 7.109466 10.562893 6.080032 6.840996 37 H 4.415204 8.577325 11.375585 6.623584 7.382748 38 H 6.760813 10.660619 12.741894 8.029902 8.952696 39 H 7.103611 9.694515 9.900784 5.846868 7.722056 40 H 4.904708 7.334328 8.065349 3.682713 5.836895 41 H 6.510418 4.498882 2.587477 2.230353 3.894644 42 H 8.747236 4.499482 2.580167 5.956846 5.918925 43 H 7.236555 2.554083 4.496844 5.736529 5.077279 44 H 3.719148 2.312934 6.376105 3.345704 2.054691 45 H 3.612784 3.890826 6.708406 2.588779 2.049053 46 H 4.228113 4.800592 5.422410 2.540397 5.189305 47 H 3.536876 4.578673 6.415329 3.889752 5.936381 48 H 4.640896 3.726987 4.690190 3.248688 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789170 6.651585 0.000000 9 N 9.721717 11.942464 7.610706 0.000000 10 C 1.318245 1.356455 6.091776 10.757568 0.000000 11 C 2.203851 1.314115 5.746178 11.695590 2.078489 12 C 2.430452 3.584111 3.283119 9.918481 3.457623 13 C 3.221847 4.405805 2.963321 9.986806 4.230470 14 C 4.648977 5.823617 2.467780 10.018829 5.719016 15 C 5.703297 6.883013 3.142082 10.299138 6.731300 16 C 4.935974 6.455221 1.300120 8.868128 6.158532 17 C 6.394558 8.085759 2.300853 7.743568 7.658959 18 C 5.661598 7.580926 1.375932 6.846026 6.970897 19 C 8.792091 11.025203 6.468956 1.158634 9.884886 20 C 6.125197 8.232587 2.455166 5.380107 7.419463 21 C 7.069015 9.143589 3.722330 4.820157 8.319627 22 C 7.816408 9.966057 4.862434 3.501061 9.016384 23 C 7.734710 9.966836 5.073006 2.586769 8.902558 24 C 6.876912 9.133828 4.233121 3.505126 8.061401 25 C 6.021289 8.234984 2.855527 4.824524 7.281150 26 C 3.702408 4.172096 4.422301 11.350015 4.319133 27 C 4.082582 4.502934 5.190478 11.583468 4.515778 28 C 5.068605 4.942487 6.532397 12.913157 5.204895 29 C 5.672091 5.102391 7.190794 13.960960 5.690943 30 C 5.400609 4.801320 6.662739 13.776247 5.528834 31 C 4.468193 4.327023 5.338333 12.531550 4.866875 32 H 2.092486 2.143154 6.809884 10.745491 1.076927 33 H 3.226184 2.143895 6.093675 12.474189 3.137063 34 H 3.386223 5.292484 2.029902 8.173750 4.614612 35 H 5.083478 5.901771 3.315725 10.920563 6.032938 36 H 7.280667 8.951949 3.338922 7.695928 8.525955 37 H 7.417254 9.360888 4.060846 5.622469 8.649412 38 H 8.652832 10.755613 5.819698 3.476951 9.817720 39 H 7.105126 9.360101 4.870887 3.484915 8.220664 40 H 5.547963 7.729021 2.501253 5.639041 6.798082 41 H 3.997232 4.827276 4.948747 10.816029 4.534277 42 H 6.587818 5.791786 8.259882 14.972109 6.464780 43 H 6.157807 5.301294 7.411723 14.657557 6.202041 44 H 3.273982 3.914147 3.771821 10.651489 4.104320 45 H 2.579389 4.189949 2.672825 8.938236 3.785600 46 H 5.611713 7.032363 2.938103 9.551419 6.684059 47 H 6.658602 7.847846 3.447475 10.482975 7.723567 48 H 5.917157 6.798909 4.142321 11.246172 6.789031 11 12 13 14 15 11 C 0.000000 12 C 2.509315 0.000000 13 C 3.417027 1.547131 0.000000 14 C 4.702715 2.531730 1.561681 0.000000 15 C 5.857279 3.896300 2.547963 1.528992 0.000000 16 C 5.373636 2.892308 2.506853 1.498936 2.477773 17 C 7.071920 4.645320 4.779242 3.903468 4.685983 18 C 6.696432 4.258341 4.247304 3.658530 4.333346 19 C 10.704258 8.841628 8.905057 8.891496 9.204074 20 C 7.523771 5.235925 5.261355 4.916232 5.447540 21 C 8.466681 6.264489 6.496406 6.126550 6.741818 22 C 9.421367 7.344407 7.562091 7.319314 7.844902 23 C 9.536816 7.549564 7.604734 7.516074 7.880242 24 C 8.707910 6.719768 6.581239 6.570252 6.810108 25 C 7.670302 5.523577 5.328730 5.212405 5.507981 26 C 3.259606 2.525764 1.516947 2.515474 3.006567 27 C 3.943437 3.625355 2.523350 3.559697 3.579279 28 C 4.531454 4.763610 3.792509 4.700376 4.584045 29 C 4.582535 5.102008 4.331936 5.070113 5.086028 30 C 3.997541 4.386584 3.831889 4.401467 4.703003 31 C 3.290457 3.087009 2.547868 3.127869 3.706354 32 H 3.117408 4.442471 5.132800 6.640838 7.573803 33 H 1.077581 2.830807 3.658677 4.710743 5.873555 34 H 4.603836 2.599568 1.920296 2.527240 3.068579 35 H 4.668605 2.762351 2.159362 1.090497 2.156211 36 H 7.948888 5.591257 5.831103 4.937208 5.689544 37 H 8.607054 6.406925 6.778218 6.291639 7.028670 38 H 10.224484 8.199134 8.518512 8.249808 8.826497 39 H 9.038673 7.190336 6.928537 7.044338 7.142357 40 H 7.165411 5.052548 4.618486 4.582894 4.722868 41 H 4.418966 3.873276 2.715410 3.788715 3.673347 42 H 5.406056 6.148929 5.411199 6.114225 6.043598 43 H 4.481844 5.046267 4.675634 5.087275 5.451998 44 H 2.665276 1.087373 2.178348 2.673556 4.141058 45 H 3.283887 1.087796 2.157245 2.833812 4.199326 46 H 6.142466 4.161622 2.760316 2.154089 1.087939 47 H 6.760152 4.691457 3.500069 2.167304 1.088796 48 H 5.807273 4.235993 2.801834 2.164204 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222532 1.366980 0.000000 19 C 7.718653 6.598854 5.687406 0.000000 20 C 3.585559 2.530010 1.466033 4.221483 0.000000 21 C 4.709606 3.022228 2.496051 3.710363 1.397613 22 C 5.960957 4.396482 3.763632 2.447627 2.416317 23 C 6.306993 5.195600 4.259283 1.428137 2.793349 24 C 5.522068 4.930385 3.751822 2.449278 2.415918 25 C 4.142017 3.752915 2.477635 3.712920 1.397100 26 C 3.835455 6.193555 5.732096 10.294072 6.750916 27 C 4.835439 7.200582 6.552158 10.588674 7.394042 28 C 6.077614 8.476365 7.895274 11.935702 8.770090 29 C 6.520177 8.906952 8.515506 12.945035 9.535673 30 C 5.821424 8.120842 7.908254 12.713387 9.053194 31 C 4.491700 6.768300 6.556207 11.450781 7.717607 32 H 7.019729 8.422447 7.637384 9.956708 7.914719 33 H 5.498919 7.237817 7.041705 11.446371 8.022510 34 H 2.529529 4.276034 3.264162 7.120488 3.851949 35 H 2.116086 4.252485 4.323020 9.779632 5.689177 36 H 3.481332 1.075996 2.203986 6.591136 2.927953 37 H 4.814708 2.731864 2.718728 4.574227 2.152967 38 H 6.848465 5.060191 4.636395 2.663077 3.397059 39 H 6.161835 5.866958 4.619033 2.666449 3.396344 40 H 3.756431 4.016534 2.671389 4.586373 2.141196 41 H 4.860421 7.124740 6.299108 9.863606 6.960369 42 H 7.577926 9.966654 9.588019 13.970032 10.605065 43 H 6.462001 8.660905 8.591094 13.577656 9.806506 44 H 3.060627 4.679176 4.609143 9.551292 5.750802 45 H 2.612796 3.914371 3.434871 7.858005 4.297237 46 H 2.746481 4.795093 4.156559 8.493010 5.033087 47 H 2.700462 4.527352 4.398593 9.380580 5.563006 48 H 3.426834 5.714418 5.382094 10.168006 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406672 2.780412 2.406075 1.382414 0.000000 26 C 8.006715 9.053883 9.029212 7.937260 6.724687 27 C 8.714686 9.636456 9.416507 8.208703 7.112189 28 C 10.091499 11.018833 10.782750 9.556878 8.478995 29 C 10.813076 11.837576 11.731414 10.566268 9.411057 30 C 10.258626 11.376339 11.430808 10.364249 9.128768 31 C 8.899555 10.035880 10.144045 9.126353 7.864620 32 H 8.766190 9.322805 9.097459 8.272117 7.647439 33 H 8.957883 10.007943 10.220205 9.410086 8.289045 34 H 5.171731 6.047477 5.879174 4.757094 3.587607 35 H 6.790270 8.055140 8.380815 7.520632 6.149031 36 H 2.920028 4.238648 5.259849 5.269690 4.275326 37 H 1.081307 2.128752 3.380930 3.860036 3.390231 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147284 1.080395 2.142609 40 H 3.382827 3.860288 3.387270 2.139818 1.079923 41 H 8.304919 9.114493 8.760818 7.496294 6.497323 42 H 11.888725 12.904871 12.773568 11.589018 10.452522 43 H 10.959303 12.127322 12.268063 11.252485 9.987171 44 H 6.678131 7.855393 8.218803 7.485613 6.241798 45 H 5.251065 6.310044 6.565212 5.828778 4.665935 46 H 6.391705 7.365634 7.231938 6.067395 4.845292 47 H 6.770586 7.910644 8.043884 7.063528 5.760937 48 H 7.795470 8.883882 8.868129 7.746128 6.474171 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382763 0.000000 29 C 2.815017 2.423806 1.382612 0.000000 30 C 2.436441 2.783111 2.378408 1.387517 0.000000 31 C 1.389479 2.373340 2.712959 2.384856 1.379957 32 H 5.219427 5.217232 5.837754 6.421964 6.417094 33 H 3.299359 4.156650 4.572567 4.310226 3.475524 34 H 3.183456 3.589348 4.971571 5.853318 5.616076 35 H 2.703273 3.936447 4.873790 4.939442 4.025446 36 H 7.237580 8.269560 9.538223 9.933408 9.099134 37 H 8.289499 9.135550 10.493386 11.097883 10.419958 38 H 10.022306 10.652022 12.034709 12.820187 12.310167 39 H 8.176291 8.266903 9.568581 10.673184 10.610426 40 H 5.921106 6.188392 7.535803 8.523236 8.337649 41 H 2.139499 1.078135 2.143344 3.396532 3.861144 42 H 3.894344 3.393712 2.137984 1.079632 2.159455 43 H 3.399035 3.862465 3.373383 2.160343 1.079989 44 H 2.875983 4.168980 5.145567 5.204566 4.236082 45 H 3.446105 4.434944 5.672229 6.126198 5.453394 46 H 3.356471 3.618653 4.725434 5.487652 5.321943 47 H 3.999973 4.622948 5.535475 5.919116 5.450313 48 H 2.664981 3.048422 3.806688 4.220448 3.951920 31 32 33 34 35 31 C 0.000000 32 H 5.842036 0.000000 33 H 2.878353 4.148061 0.000000 34 H 4.418747 5.252806 5.157673 0.000000 35 H 2.790464 7.032593 4.431236 3.528525 0.000000 36 H 7.750787 9.266369 8.091050 5.310258 5.194023 37 H 9.043795 9.166848 9.002307 5.702548 6.803443 38 H 10.955900 10.101503 10.795757 7.067887 8.924630 39 H 9.443337 8.329728 9.800538 5.026525 8.055900 40 H 7.130448 7.186680 7.784778 2.795188 5.600137 41 H 3.357009 5.088649 4.841920 3.145988 4.416487 42 H 3.376703 7.120470 5.082426 6.901667 5.937984 43 H 2.127785 7.110613 3.742456 6.533513 4.513876 44 H 2.948583 5.147012 2.581328 3.520629 2.464790 45 H 4.132132 4.646098 3.732571 2.361631 3.245269 46 H 4.347498 7.416423 6.336814 2.607535 3.053049 47 H 4.501470 8.586360 6.694009 3.903185 2.518047 48 H 3.199098 7.636128 5.733035 3.698614 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281171 4.940366 4.283843 0.000000 40 H 4.740900 4.280254 4.940612 2.472530 0.000000 41 H 8.198192 8.838679 10.154454 7.450088 5.522653 42 H 10.988245 12.176642 13.891987 11.657927 9.545065 43 H 9.585854 11.034342 13.026406 11.553242 9.242460 44 H 5.546349 6.652827 8.645546 8.045816 5.849812 45 H 4.817959 5.401876 7.141783 6.379201 4.346147 46 H 5.810470 6.836015 8.392492 6.285613 3.953926 47 H 5.427334 6.972961 8.846550 7.466385 5.083462 48 H 6.717028 8.086100 9.876455 7.999754 5.623566 41 42 43 44 45 41 H 0.000000 42 H 4.275470 0.000000 43 H 4.940526 2.521896 0.000000 44 H 4.625740 6.213792 4.689134 0.000000 45 H 4.473072 7.183202 6.118079 1.769818 0.000000 46 H 3.387603 6.440826 6.183983 4.647820 4.310888 47 H 4.739920 6.824255 6.074686 4.784564 4.893269 48 H 3.332794 5.111088 4.706320 4.428247 4.766198 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766833 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395142 0.0704340 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3108549741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2710524189 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000006 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001414 -0.000001856 -0.000001073 2 9 0.000001121 -0.000000931 -0.000001197 3 9 0.000002483 0.000001721 0.000001042 4 8 0.000000280 0.000000717 -0.000000100 5 7 -0.000001677 -0.000000574 0.000000856 6 7 -0.000001598 0.000000828 0.000001645 7 7 -0.000001419 0.000000707 0.000001239 8 7 0.000000670 -0.000000274 -0.000000112 9 7 -0.000001143 0.000000635 0.000000649 10 6 -0.000002340 0.000001784 0.000001477 11 6 -0.000000458 0.000000355 0.000001513 12 6 0.000000883 -0.000000008 -0.000000599 13 6 0.000000895 0.000000152 -0.000000084 14 6 0.000001307 0.000000146 -0.000001019 15 6 0.000001403 -0.000000935 -0.000001164 16 6 0.000001243 -0.000001111 -0.000000037 17 6 -0.000000689 -0.000001228 -0.000001894 18 6 -0.000000732 -0.000001110 -0.000001928 19 6 -0.000001742 0.000000112 0.000000929 20 6 -0.000000873 -0.000000277 -0.000000248 21 6 -0.000001225 -0.000001235 -0.000000391 22 6 -0.000001519 -0.000000422 -0.000000561 23 6 -0.000000265 -0.000000121 0.000000421 24 6 -0.000000350 0.000000110 0.000000743 25 6 -0.000000017 0.000000107 -0.000000300 26 6 -0.000000318 0.000001118 0.000000025 27 6 0.000001299 0.000000940 0.000000708 28 6 0.000002560 0.000000746 0.000000212 29 6 0.000001145 0.000001103 0.000000468 30 6 0.000000951 -0.000000058 0.000000989 31 6 -0.000000275 -0.000000008 0.000000034 32 1 -0.000001259 0.000001677 0.000002413 33 1 -0.000001223 0.000000312 0.000000542 34 1 0.000000169 -0.000000347 0.000001107 35 1 0.000000382 -0.000000698 -0.000001344 36 1 -0.000001259 -0.000001739 -0.000001451 37 1 -0.000001830 -0.000001349 -0.000000872 38 1 -0.000002002 -0.000000922 -0.000000203 39 1 0.000000243 0.000000728 0.000000623 40 1 0.000000298 0.000000220 -0.000000216 41 1 0.000002088 0.000000841 0.000000985 42 1 0.000002138 0.000001352 -0.000000272 43 1 0.000000886 0.000000178 -0.000000707 44 1 -0.000001501 -0.000000150 -0.000000460 45 1 -0.000001045 -0.000000259 0.000000784 46 1 0.000002215 -0.000000045 -0.000000222 47 1 0.000001625 -0.000000902 -0.000001556 48 1 0.000001889 -0.000000034 -0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001535 RMS 0.000000294 Search for a local minimum. Step number 124 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= 6.91D-11 DEPred=-1.67D-11 R=-4.13D+00 Trust test=-4.13D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00274 0.00328 0.00547 0.00641 Eigenvalues --- 0.00719 0.00806 0.01032 0.01493 0.01543 Eigenvalues --- 0.01655 0.01852 0.01872 0.01956 0.02053 Eigenvalues --- 0.02103 0.02123 0.02153 0.02162 0.02179 Eigenvalues --- 0.02206 0.02235 0.02237 0.02276 0.02302 Eigenvalues --- 0.02312 0.02356 0.02459 0.02534 0.02617 Eigenvalues --- 0.02669 0.03515 0.03859 0.04184 0.04649 Eigenvalues --- 0.04748 0.04972 0.05064 0.05526 0.05566 Eigenvalues --- 0.05662 0.05707 0.05837 0.06444 0.06856 Eigenvalues --- 0.07831 0.08319 0.09260 0.09315 0.11400 Eigenvalues --- 0.12906 0.13791 0.14072 0.14358 0.14546 Eigenvalues --- 0.14896 0.15466 0.15540 0.15689 0.15776 Eigenvalues --- 0.15863 0.15951 0.16015 0.16249 0.16366 Eigenvalues --- 0.17517 0.17938 0.19721 0.20433 0.21081 Eigenvalues --- 0.21666 0.21828 0.22143 0.22438 0.22782 Eigenvalues --- 0.23145 0.23350 0.23918 0.24421 0.24700 Eigenvalues --- 0.24981 0.25385 0.26426 0.26949 0.27804 Eigenvalues --- 0.27896 0.28425 0.28859 0.30511 0.31292 Eigenvalues --- 0.33176 0.34635 0.35494 0.35993 0.37026 Eigenvalues --- 0.37418 0.38066 0.39580 0.40029 0.41623 Eigenvalues --- 0.42893 0.43418 0.43807 0.44393 0.45744 Eigenvalues --- 0.45898 0.46194 0.46661 0.47315 0.47511 Eigenvalues --- 0.48130 0.48298 0.48775 0.49206 0.49563 Eigenvalues --- 0.50452 0.50991 0.51663 0.52023 0.52452 Eigenvalues --- 0.53434 0.54377 0.54926 0.56680 0.57903 Eigenvalues --- 0.59616 0.60707 0.61192 0.62086 0.63336 Eigenvalues --- 0.64166 0.64750 0.65735 0.66727 0.67223 Eigenvalues --- 0.73663 0.76711 1.36583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-7.09624901D-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= 1.87471736D-03 Quartic linear search produced a step of -0.88416. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 0.00000 2.03633 R18 2.92365 -0.00000 -0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 -0.00000 2.69879 R33 2.64111 0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62574 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61304 0.00000 0.00000 -0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 -0.00000 1.56068 A2 1.86474 0.00000 -0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 0.00000 2.11967 A5 2.24492 -0.00000 -0.00000 0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 0.00000 -0.00000 1.78092 A7 1.78369 -0.00000 -0.00000 0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 -0.00000 0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A18 1.92570 -0.00000 -0.00000 0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A20 1.90079 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 -0.00000 -0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 -0.00000 0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 -0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 0.00000 1.91927 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 0.00000 0.00000 -0.00000 0.00000 1.89514 A33 1.91373 -0.00000 -0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 -0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98503 0.00000 0.00000 -0.00000 0.00000 1.98503 A40 2.14216 -0.00000 -0.00000 0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 0.00000 2.15597 A42 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A43 2.11098 -0.00000 -0.00000 0.00000 -0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 -0.00000 0.00000 -0.00000 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 0.00000 2.11673 A49 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A50 2.07506 0.00000 -0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 0.00000 2.09496 A53 2.07946 -0.00000 -0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 0.00000 2.09217 A55 2.10305 -0.00000 -0.00000 0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A58 2.09838 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 0.00000 -0.00000 2.10172 A63 2.10710 -0.00000 -0.00000 0.00000 -0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 -0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 0.00000 0.00000 -0.00000 0.00000 2.09480 A77 2.12333 -0.00000 -0.00000 0.00000 -0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 -0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07658 -0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 0.00000 -0.00000 -0.00000 -0.00000 2.15071 A84 3.14443 -0.00000 -0.00001 0.00000 -0.00001 3.14442 A85 3.14251 -0.00000 -0.00001 0.00000 -0.00000 3.14250 D1 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D2 3.13546 -0.00000 -0.00001 -0.00000 -0.00001 3.13545 D3 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00628 D4 -3.10943 -0.00000 -0.00001 -0.00000 -0.00001 -3.10944 D5 1.14841 0.00000 0.00001 -0.00000 0.00000 1.14841 D6 -0.95341 0.00000 0.00001 -0.00000 0.00000 -0.95341 D7 -3.03071 0.00000 0.00000 -0.00000 0.00000 -3.03070 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07642 -0.00000 -0.00000 -0.00001 -0.00001 3.07641 D10 -0.00874 0.00000 -0.00000 0.00000 0.00000 -0.00874 D11 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D12 -3.07212 0.00000 0.00001 0.00001 0.00002 -3.07211 D13 0.07870 0.00000 0.00001 0.00001 0.00002 0.07872 D14 -1.41113 -0.00000 -0.00000 0.00001 0.00001 -1.41112 D15 2.73447 0.00000 0.00001 0.00001 0.00001 2.73448 D16 0.68388 0.00000 0.00001 0.00001 0.00001 0.68390 D17 1.64418 -0.00000 -0.00001 -0.00000 -0.00001 1.64417 D18 -0.49341 0.00000 -0.00000 -0.00000 -0.00000 -0.49341 D19 -2.54400 0.00000 -0.00000 -0.00000 -0.00000 -2.54400 D20 -0.00234 -0.00000 -0.00000 0.00000 -0.00000 -0.00235 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D23 -3.13572 0.00000 -0.00000 0.00000 0.00000 -3.13572 D24 0.00668 -0.00000 -0.00000 -0.00000 -0.00000 0.00668 D25 3.13850 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 0.00000 0.00000 -0.00000 0.00000 -0.00521 D27 -3.14127 0.00000 0.00001 0.00000 0.00001 -3.14126 D28 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0.00000 0.00000 0.00001 3.13457 D102 -0.01707 0.00000 0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 -0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13461 -0.00000 -0.00000 -0.00001 -0.00001 -3.13462 D107 -3.11113 0.00000 0.00000 0.00001 0.00001 -3.11112 D108 0.00486 -0.00000 -0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D111 0.01227 0.00000 -0.00000 0.00000 0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D116 3.13926 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 -0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 -0.00000 0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 -0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 0.00000 -0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 -0.00000 -0.00000 -0.00001 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.713084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064244 6.675676 2 9 0 -1.752090 11.004197 3.035854 3 9 0 2.296321 9.258805 -0.100029 4 8 0 1.182297 8.323103 4.443764 5 7 0 1.088874 11.261547 5.002157 6 7 0 2.345385 11.047022 5.440340 7 7 0 2.230186 12.965962 4.247750 8 7 0 -0.469176 7.321272 6.504812 9 7 0 3.560774 4.031871 12.060186 10 6 0 2.985827 12.095753 4.963091 11 6 0 1.043373 12.403339 4.290504 12 6 0 0.041209 10.303143 5.229383 13 6 0 0.060701 9.131443 4.219258 14 6 0 -1.251242 8.299385 4.378404 15 6 0 -1.236369 7.070976 3.468122 16 6 0 -1.416649 7.872525 5.805723 17 6 0 -2.172769 7.350916 8.051040 18 6 0 -0.872587 7.022495 7.785897 19 6 0 2.813050 4.542580 11.337332 20 6 0 0.073906 6.393684 8.712181 21 6 0 -0.174364 6.353313 10.086973 22 6 0 0.717539 5.746431 10.949453 23 6 0 1.888254 5.170116 10.448217 24 6 0 2.150202 5.213599 9.076949 25 6 0 1.249508 5.820112 8.221401 26 6 0 0.169078 9.642183 2.794994 27 6 0 1.207094 9.217006 1.972981 28 6 0 1.289290 9.684029 0.674070 29 6 0 0.369477 10.570381 0.144973 30 6 0 -0.666699 11.007046 0.957913 31 6 0 -0.744671 10.537903 2.253329 32 1 0 4.037245 12.242210 5.144314 33 1 0 0.133765 12.770097 3.844093 34 1 0 1.064418 7.914939 5.314797 35 1 0 -2.087820 8.945207 4.109638 36 1 0 -2.732580 7.191841 8.956067 37 1 0 -1.064066 6.817157 10.490090 38 1 0 0.522151 5.721135 12.011690 39 1 0 3.056761 4.769704 8.691774 40 1 0 1.444455 5.849710 7.159631 41 1 0 1.945719 8.532852 2.358653 42 1 0 0.472462 10.911546 -0.874148 43 1 0 -1.409212 11.707135 0.604464 44 1 0 -0.910992 10.826164 5.183063 45 1 0 0.174139 9.901054 6.231359 46 1 0 -0.369864 6.454991 3.699081 47 1 0 -2.138631 6.478003 3.608777 48 1 0 -1.178033 7.372882 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818800 0.000000 3 F 8.625017 5.410156 0.000000 4 O 4.664167 4.216764 4.771021 0.000000 5 N 5.382793 3.464629 5.612593 2.992488 0.000000 6 N 6.163569 4.751072 5.822011 3.125008 1.347904 7 N 7.502788 4.601711 5.714068 4.763679 2.185579 8 N 2.552343 5.219527 7.417946 2.824702 4.495693 9 N 9.330554 12.580875 13.296259 9.059895 10.401647 10 C 7.340837 5.230066 5.844559 4.213705 2.072644 11 C 6.332966 3.368436 5.543894 4.085477 1.346184 12 C 3.972984 2.918727 5.880374 2.416576 1.437975 13 C 3.996036 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060930 5.793276 2.434532 3.826175 15 C 3.749576 3.990369 5.477061 2.893033 5.031988 16 C 1.734580 4.194289 7.112372 2.968581 4.290552 17 C 1.713660 6.218964 9.489611 5.021359 5.935237 18 C 2.539398 6.260222 8.788111 4.133277 5.437472 19 C 8.174917 11.467673 12.382367 8.029507 9.394240 20 C 3.976433 7.537358 9.529065 4.813581 6.204073 21 C 4.692613 8.592916 10.877554 6.129144 7.179268 22 C 6.063022 9.816731 11.701298 7.012790 8.119404 23 C 6.751544 10.110970 11.320308 6.818589 8.210000 24 C 6.280715 9.233294 10.030053 5.663237 7.369397 25 C 4.968436 7.923018 9.064580 4.532109 6.324440 26 C 5.196110 2.367273 3.612935 2.342014 2.887894 27 C 6.352443 3.616700 2.342122 2.627631 3.656505 28 C 7.499004 4.070732 1.339461 4.009259 4.610972 29 C 7.723536 3.611985 2.343712 4.918388 4.958576 30 C 6.809032 2.344339 3.599315 4.772159 4.416188 31 C 5.508464 1.358186 4.052409 3.662861 3.382544 32 H 8.245925 6.284480 6.279702 4.899072 3.110434 33 H 6.276705 2.707047 5.706305 4.608121 2.128161 34 H 4.198878 4.761282 5.713484 0.969119 3.361268 35 H 2.833449 2.346308 6.086077 3.345492 4.031552 36 H 2.447652 7.109454 10.562910 6.080040 6.841011 37 H 4.415204 8.577314 11.375608 6.623600 7.382761 38 H 6.760813 10.660607 12.741920 8.029915 8.952703 39 H 7.103610 9.694502 9.900813 5.846866 7.722038 40 H 4.904707 7.334314 8.065374 3.682707 5.836875 41 H 6.510436 4.498882 2.587479 2.230358 3.894621 42 H 8.747241 4.499481 2.580170 5.956853 5.918904 43 H 7.236550 2.554084 4.496844 5.736533 5.077271 44 H 3.719164 2.312931 6.376091 3.345704 2.054689 45 H 3.612811 3.890827 6.708398 2.588784 2.049053 46 H 4.228089 4.800593 5.422468 2.540393 5.189307 47 H 3.536857 4.578655 6.415364 3.889750 5.936379 48 H 4.640890 3.726990 4.690218 3.248671 5.187283 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789161 6.651572 0.000000 9 N 9.721721 11.942470 7.610705 0.000000 10 C 1.318245 1.356455 6.091766 10.757579 0.000000 11 C 2.203851 1.314115 5.746161 11.695587 2.078488 12 C 2.430449 3.584108 3.283103 9.918471 3.457619 13 C 3.221842 4.405794 2.963317 9.986806 4.230459 14 C 4.648973 5.823604 2.467782 10.018830 5.719005 15 C 5.703293 6.883000 3.142088 10.299141 6.731289 16 C 4.935973 6.455214 1.300120 8.868126 6.158529 17 C 6.394581 8.085776 2.300854 7.743566 7.658982 18 C 5.661608 7.580930 1.375932 6.846026 6.970907 19 C 8.792098 11.025211 6.468956 1.158634 9.884899 20 C 6.125203 8.232589 2.455165 5.380107 7.419471 21 C 7.069033 9.143605 3.722330 4.820157 8.319651 22 C 7.816423 9.966070 4.862433 3.501061 9.016405 23 C 7.734715 9.966841 5.073006 2.586768 8.902568 24 C 6.876906 9.133821 4.233121 3.505125 8.061398 25 C 6.021281 8.234974 2.855527 4.824523 7.281143 26 C 3.702397 4.172071 4.422301 11.350022 4.319111 27 C 4.082553 4.502884 5.190489 11.583485 4.515731 28 C 5.068571 4.942425 6.532409 12.913178 5.204839 29 C 5.672064 5.102335 7.190799 13.960973 5.690896 30 C 5.400593 4.801284 6.662735 13.776250 5.528804 31 C 4.468186 4.327004 5.338325 12.531550 4.866859 32 H 2.092486 2.143154 6.809876 10.745509 1.076927 33 H 3.226183 2.143895 6.093657 12.474180 3.137061 34 H 3.386234 5.292489 2.029897 8.173755 4.614620 35 H 5.083474 5.901756 3.315725 10.920563 6.032928 36 H 7.280693 8.951970 3.338923 7.695926 8.525983 37 H 7.417283 9.360914 4.060846 5.622469 8.649446 38 H 8.652855 10.755634 5.819697 3.476952 9.817749 39 H 7.105111 9.360087 4.870887 3.484914 8.220651 40 H 5.547944 7.729002 2.501253 5.639041 6.798063 41 H 3.997197 4.827223 4.948765 10.816051 4.534224 42 H 6.587788 5.791723 8.259891 14.972127 6.464728 43 H 6.157795 5.301264 7.411718 14.657557 6.202017 44 H 3.273982 3.914146 3.771802 10.651475 4.104319 45 H 2.579392 4.189952 2.672808 8.938223 3.785604 46 H 5.611712 7.032357 2.938100 9.551413 6.684054 47 H 6.658600 7.847832 3.447492 10.482990 7.723558 48 H 5.917144 6.798888 4.142324 11.246170 6.789009 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702704 2.531728 1.561679 0.000000 15 C 5.857272 3.896300 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498937 2.477773 17 C 7.071929 4.645330 4.779249 3.903468 4.685973 18 C 6.696429 4.258338 4.247306 3.658530 4.333343 19 C 10.704255 8.841619 8.905059 8.891498 9.204078 20 C 7.523766 5.235917 5.261355 4.916232 5.447540 21 C 8.466685 6.264488 6.496410 6.126551 6.741816 22 C 9.421370 7.344403 7.562094 7.319314 7.844902 23 C 9.536811 7.549554 7.604735 7.516076 7.880245 24 C 8.707898 6.719753 6.581237 6.570253 6.810114 25 C 7.670288 5.523561 5.328726 5.212406 5.507986 26 C 3.259590 2.525761 1.516947 2.515473 3.006574 27 C 3.943404 3.625346 2.523350 3.559705 3.579302 28 C 4.531415 4.763600 3.792511 4.700386 4.584073 29 C 4.582499 5.101999 4.331937 5.070117 5.086049 30 C 3.997517 4.386578 3.831889 4.401463 4.703013 31 C 3.290446 3.087008 2.547868 3.127862 3.706355 32 H 3.117407 4.442468 5.132787 6.640827 7.573790 33 H 1.077581 2.830805 3.658674 4.710732 5.873551 34 H 4.603842 2.599571 1.920296 2.527234 3.068567 35 H 4.668593 2.762352 2.159362 1.090497 2.156212 36 H 7.948900 5.591269 5.831110 4.937208 5.689534 37 H 8.607067 6.406932 6.778227 6.291641 7.028666 38 H 10.224492 8.199134 8.518518 8.249810 8.826495 39 H 9.038656 7.190317 6.928531 7.044339 7.142364 40 H 7.165390 5.052526 4.618478 4.582894 4.722875 41 H 4.418931 3.873265 2.715411 3.788728 3.673376 42 H 5.406016 6.148920 5.411201 6.114232 6.043624 43 H 4.481825 5.046264 4.675635 5.087272 5.452007 44 H 2.665273 1.087374 2.178345 2.673549 4.141054 45 H 3.283888 1.087797 2.157248 2.833813 4.199327 46 H 6.142465 4.161620 2.760320 2.154088 1.087939 47 H 6.760141 4.691457 3.500070 2.167306 1.088796 48 H 5.807262 4.235991 2.801829 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366979 0.000000 19 C 7.718652 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022227 2.496051 3.710363 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306992 5.195599 4.259284 1.428137 2.793349 24 C 5.522068 4.930384 3.751823 2.449279 2.415918 25 C 4.142016 3.752914 2.477636 3.712920 1.397101 26 C 3.835455 6.193559 5.732098 10.294080 6.750919 27 C 4.835449 7.200594 6.552171 10.588693 7.394056 28 C 6.077624 8.476376 7.895287 11.935724 8.770105 29 C 6.520181 8.906955 8.515511 12.945050 9.535681 30 C 5.821419 8.120837 7.908250 12.713392 9.053192 31 C 4.491692 6.768294 6.556201 11.450781 7.717602 32 H 7.019727 8.422475 7.637398 9.956728 7.914732 33 H 5.498908 7.237819 7.041697 11.446363 8.022500 34 H 2.529526 4.276040 3.264166 7.120495 3.851953 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075996 2.203985 6.591132 2.927952 37 H 4.814708 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866957 4.619033 2.666451 3.396344 40 H 3.756430 4.016533 2.671389 4.586374 2.141196 41 H 4.860437 7.124759 6.299128 9.863631 6.960391 42 H 7.577933 9.966660 9.588027 13.970051 10.605075 43 H 6.461995 8.660898 8.591088 13.577658 9.806501 44 H 3.060617 4.679180 4.609134 9.551279 5.750789 45 H 2.612795 3.914386 3.434869 7.857993 4.297228 46 H 2.746471 4.795069 4.156544 8.493005 5.033076 47 H 2.700468 4.527344 4.398599 9.380595 5.563017 48 H 3.426835 5.714411 5.382091 10.168005 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006721 9.053889 9.029218 7.937265 6.724690 27 C 8.714702 9.636472 9.416523 8.208719 7.112203 28 C 10.091516 11.018851 10.782769 9.556897 8.479011 29 C 10.813084 11.837585 11.731427 10.566280 9.411067 30 C 10.258624 11.376338 11.430810 10.364251 9.128767 31 C 8.899552 10.035877 10.144043 9.126351 7.864616 32 H 8.766221 9.322834 9.097475 8.272117 7.647436 33 H 8.957880 10.007938 10.220195 9.410072 8.289029 34 H 5.171742 6.047487 5.879180 4.757095 3.587604 35 H 6.790270 8.055140 8.380815 7.520632 6.149031 36 H 2.920026 4.238646 5.259847 5.269688 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139818 1.079924 41 H 8.304943 9.114517 8.760841 7.496316 6.497344 42 H 11.888736 12.904883 12.773583 11.589035 10.452536 43 H 10.959299 12.127319 12.268063 11.252485 9.987169 44 H 6.678125 7.855384 8.218789 7.485595 6.241780 45 H 5.251065 6.310039 6.565200 5.828759 4.665916 46 H 6.391692 7.365622 7.231931 6.067392 4.845288 47 H 6.770592 7.910653 8.043899 7.063548 5.760955 48 H 7.795467 8.883879 8.868128 7.746127 6.474170 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382614 0.000000 30 C 2.436440 2.783111 2.378410 1.387518 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219403 5.217180 5.837690 6.421911 6.417061 33 H 3.299349 4.156627 4.572537 4.310197 3.475504 34 H 3.183460 3.589355 4.971579 5.853323 5.616078 35 H 2.703267 3.936449 4.873793 4.939440 4.025437 36 H 7.237584 8.269571 9.538234 9.933412 9.099128 37 H 8.289507 9.135567 10.493402 11.097891 10.419956 38 H 10.022314 10.652039 12.034727 12.820198 12.310167 39 H 8.176294 8.266918 9.568601 10.673198 10.610429 40 H 5.921106 6.188405 7.535820 8.523247 8.337649 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168969 5.145554 5.204553 4.236071 45 H 3.446106 4.434940 5.672223 6.126193 5.453390 46 H 3.356491 3.618694 4.725481 5.487691 5.321967 47 H 3.999975 4.622968 5.535499 5.919130 5.450312 48 H 2.664983 3.048437 3.806711 4.220470 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252813 5.157678 0.000000 35 H 2.790450 7.032582 4.431223 3.528522 0.000000 36 H 7.750781 9.266403 8.091054 5.310265 5.194024 37 H 9.043793 9.166891 9.002309 5.702563 6.803443 38 H 10.955898 10.101542 10.795756 7.067900 8.924630 39 H 9.443335 8.329716 9.800521 5.026520 8.055900 40 H 7.130443 7.186662 7.784758 2.795176 5.600136 41 H 3.357011 5.088588 4.841896 3.145997 4.416495 42 H 3.376704 7.120409 5.082393 6.901674 5.937984 43 H 2.127786 7.110586 3.742440 6.533516 4.513867 44 H 2.948576 5.147012 2.581324 3.520629 2.464786 45 H 4.132131 4.646103 3.732570 2.361638 3.245274 46 H 4.347511 7.416415 6.336816 2.607518 3.053049 47 H 4.501461 8.586350 6.693998 3.903179 2.518043 48 H 3.199103 7.636101 5.733031 3.698595 2.478220 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472530 0.000000 41 H 8.198211 8.838704 10.154478 7.450108 5.522672 42 H 10.988249 12.176651 13.892000 11.657945 9.545080 43 H 9.585847 11.034338 13.026402 11.553244 9.242459 44 H 5.546355 6.652827 8.645540 8.045796 5.849790 45 H 4.817975 5.401885 7.141783 6.379177 4.346122 46 H 5.810446 6.835999 8.392479 6.285613 3.953925 47 H 5.427325 6.972961 8.846557 7.466407 5.083485 48 H 6.717022 8.086098 9.876452 7.999753 5.623565 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625729 6.213778 4.689126 0.000000 45 H 4.473066 7.183197 6.118077 1.769820 0.000000 46 H 3.387651 6.440871 6.184005 4.647815 4.310884 47 H 4.739950 6.824274 6.074683 4.784557 4.893273 48 H 3.332809 5.111116 4.706336 4.428246 4.766197 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117315409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719289497 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000022 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000555 -0.000001540 -0.000001756 2 9 -0.000000064 -0.000000598 -0.000000628 3 9 0.000002420 0.000001680 0.000001049 4 8 0.000000537 0.000000444 0.000000607 5 7 -0.000001094 0.000000504 0.000000568 6 7 -0.000001141 0.000000829 0.000001323 7 7 -0.000001669 0.000001086 0.000001689 8 7 -0.000000212 -0.000000691 -0.000000385 9 7 -0.000001204 0.000000443 0.000000954 10 6 -0.000001188 0.000001348 0.000001886 11 6 -0.000000880 0.000000380 0.000000969 12 6 -0.000000948 -0.000000242 0.000000377 13 6 0.000000071 0.000000117 -0.000000209 14 6 0.000000738 -0.000000685 -0.000000824 15 6 0.000001816 -0.000000194 -0.000000897 16 6 0.000000249 -0.000000971 -0.000000799 17 6 -0.000000642 -0.000001453 -0.000001363 18 6 -0.000000147 -0.000000801 -0.000001083 19 6 -0.000000705 0.000000026 0.000000938 20 6 -0.000000755 -0.000000684 -0.000000347 21 6 -0.000001131 -0.000000908 -0.000000681 22 6 -0.000001800 -0.000000549 -0.000000291 23 6 -0.000001221 0.000000076 0.000000256 24 6 -0.000000173 0.000000315 0.000000145 25 6 -0.000000431 0.000000166 -0.000000082 26 6 0.000000932 0.000000409 0.000000161 27 6 0.000001356 0.000000855 0.000000480 28 6 0.000001709 0.000001205 0.000000584 29 6 0.000001664 0.000000811 0.000000391 30 6 0.000001187 0.000000180 -0.000000099 31 6 0.000000950 0.000000110 -0.000000384 32 1 -0.000001461 0.000001759 0.000002379 33 1 -0.000001188 0.000000144 0.000000491 34 1 0.000000481 0.000000405 0.000000135 35 1 0.000000445 -0.000000851 -0.000001169 36 1 -0.000001181 -0.000001997 -0.000001727 37 1 -0.000001678 -0.000001386 -0.000000926 38 1 -0.000001955 -0.000000913 -0.000000228 39 1 0.000000241 0.000000676 0.000000753 40 1 0.000000400 0.000000270 0.000000136 41 1 0.000001538 0.000001154 0.000000812 42 1 0.000002038 0.000000976 0.000000477 43 1 0.000000920 -0.000000053 -0.000000375 44 1 -0.000000815 -0.000000498 -0.000000271 45 1 -0.000001010 -0.000000183 0.000000084 46 1 0.000001791 -0.000000039 -0.000000733 47 1 0.000001770 -0.000000895 -0.000001455 48 1 0.000002000 -0.000000234 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000078 Search for a local minimum. Step number 125 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 DE= -4.41D-11 DEPred=-5.71D-11 R= 7.72D-01 Trust test= 7.72D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00144 0.00217 0.00351 0.00494 0.00733 Eigenvalues --- 0.00784 0.00858 0.01175 0.01498 0.01509 Eigenvalues --- 0.01577 0.01735 0.01910 0.02021 0.02049 Eigenvalues --- 0.02079 0.02103 0.02150 0.02162 0.02176 Eigenvalues --- 0.02192 0.02221 0.02235 0.02241 0.02294 Eigenvalues --- 0.02336 0.02415 0.02477 0.02584 0.02685 Eigenvalues --- 0.02797 0.03081 0.03791 0.03926 0.04518 Eigenvalues --- 0.04820 0.04889 0.05044 0.05179 0.05555 Eigenvalues --- 0.05675 0.05719 0.05931 0.06605 0.07031 Eigenvalues --- 0.07778 0.08128 0.08592 0.09273 0.11719 Eigenvalues --- 0.12216 0.13349 0.14115 0.14317 0.14520 Eigenvalues --- 0.14841 0.15479 0.15590 0.15720 0.15799 Eigenvalues --- 0.15865 0.15923 0.16009 0.16408 0.16688 Eigenvalues --- 0.16929 0.18702 0.19705 0.19950 0.21032 Eigenvalues --- 0.21678 0.22039 0.22174 0.22778 0.22898 Eigenvalues --- 0.23098 0.23399 0.24150 0.24322 0.24834 Eigenvalues --- 0.24974 0.25395 0.26338 0.26835 0.27317 Eigenvalues --- 0.28467 0.28673 0.29346 0.29786 0.31374 Eigenvalues --- 0.33447 0.33684 0.35149 0.35685 0.36763 Eigenvalues --- 0.37631 0.38397 0.40173 0.41609 0.42159 Eigenvalues --- 0.43117 0.43672 0.44531 0.44856 0.45738 Eigenvalues --- 0.46075 0.46321 0.46688 0.47199 0.47764 Eigenvalues --- 0.48174 0.48791 0.49414 0.49501 0.49620 Eigenvalues --- 0.50453 0.51161 0.51833 0.52863 0.53533 Eigenvalues --- 0.54463 0.55685 0.56879 0.57908 0.59893 Eigenvalues --- 0.60741 0.61087 0.62200 0.63033 0.64241 Eigenvalues --- 0.64622 0.65759 0.66106 0.67417 0.70482 Eigenvalues --- 0.73840 0.76963 1.37025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.47495227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44290980D-03 Quartic linear search produced a step of -0.23765. Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 0.00000 2.95115 R22 2.86661 0.00000 -0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 -0.00000 0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 -0.00000 0.00000 -0.00000 2.61305 R46 2.03738 0.00000 -0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 -0.00000 0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 -0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 0.00000 2.11951 A11 2.14763 0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 -0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 -0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 -0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 -0.00000 -0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.645983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905001 8.064258 6.675681 2 9 0 -1.752082 11.004207 3.035848 3 9 0 2.296315 9.258770 -0.100029 4 8 0 1.182295 8.323108 4.443772 5 7 0 1.088869 11.261552 5.002160 6 7 0 2.345378 11.047031 5.440351 7 7 0 2.230179 12.965973 4.247764 8 7 0 -0.469178 7.321272 6.504811 9 7 0 3.560778 4.031859 12.060171 10 6 0 2.985818 12.095766 4.963108 11 6 0 1.043367 12.403346 4.290509 12 6 0 0.041203 10.303148 5.229384 13 6 0 0.060699 9.131447 4.219260 14 6 0 -1.251244 8.299387 4.378404 15 6 0 -1.236366 7.070979 3.468124 16 6 0 -1.416651 7.872529 5.805724 17 6 0 -2.172767 7.350927 8.051044 18 6 0 -0.872588 7.022500 7.785898 19 6 0 2.813054 4.542573 11.337320 20 6 0 0.073906 6.393685 8.712179 21 6 0 -0.174361 6.353311 10.086972 22 6 0 0.717542 5.746425 10.949448 23 6 0 1.888257 5.170112 10.448208 24 6 0 2.150202 5.213599 9.076939 25 6 0 1.249507 5.820115 8.221394 26 6 0 0.169080 9.642183 2.794995 27 6 0 1.207092 9.216993 1.972984 28 6 0 1.289289 9.684007 0.674069 29 6 0 0.369482 10.570364 0.144969 30 6 0 -0.666688 11.007042 0.957907 31 6 0 -0.744663 10.537906 2.253326 32 1 0 4.037236 12.242226 5.144337 33 1 0 0.133761 12.770101 3.844094 34 1 0 1.064414 7.914944 5.314805 35 1 0 -2.087822 8.945208 4.109636 36 1 0 -2.732577 7.191854 8.956073 37 1 0 -1.064062 6.817155 10.490091 38 1 0 0.522157 5.721127 12.011686 39 1 0 3.056761 4.769704 8.691761 40 1 0 1.444451 5.849716 7.159624 41 1 0 1.945712 8.532835 2.358658 42 1 0 0.472469 10.911523 -0.874154 43 1 0 -1.409197 11.707134 0.604455 44 1 0 -0.910997 10.826169 5.183059 45 1 0 0.174128 9.901060 6.231361 46 1 0 -0.369852 6.455003 3.699075 47 1 0 -2.138620 6.477995 3.608789 48 1 0 -1.178045 7.372885 2.423918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818808 0.000000 3 F 8.625010 5.410156 0.000000 4 O 4.664162 4.216765 4.771020 0.000000 5 N 5.382784 3.464623 5.612611 2.992487 0.000000 6 N 6.163558 4.751067 5.822035 3.125010 1.347904 7 N 7.502777 4.601702 5.714108 4.763683 2.185579 8 N 2.552343 5.219536 7.417935 2.824698 4.495695 9 N 9.330555 12.580879 13.296237 9.059886 10.401649 10 C 7.340825 5.230060 5.844597 4.213710 2.072644 11 C 6.332957 3.368427 5.543921 4.085478 1.346184 12 C 3.972975 2.918724 5.880382 2.416575 1.437975 13 C 3.996032 2.862494 4.865229 1.400640 2.491468 14 C 2.840366 3.060939 5.793268 2.434532 3.826175 15 C 3.749582 3.990378 5.477042 2.893032 5.031987 16 C 1.734580 4.194298 7.112363 2.968578 4.290551 17 C 1.713660 6.218973 9.489602 5.021353 5.935229 18 C 2.539398 6.260230 8.788099 4.133271 5.437469 19 C 8.174918 11.467677 12.382346 8.029497 9.394240 20 C 3.976433 7.537365 9.529051 4.813574 6.204072 21 C 4.692615 8.592926 10.877542 6.129137 7.179267 22 C 6.063023 9.816740 11.701283 7.012782 8.119405 23 C 6.751544 10.110975 11.320289 6.818579 8.209999 24 C 6.280714 9.233296 10.030030 5.663226 7.369395 25 C 4.968435 7.923020 9.064560 4.532099 6.324438 26 C 5.196109 2.367274 3.612935 2.342013 2.887896 27 C 6.352438 3.616701 2.342122 2.627630 3.656516 28 C 7.499000 4.070733 1.339461 4.009258 4.610985 29 C 7.723536 3.611985 2.343712 4.918387 4.958585 30 C 6.809036 2.344339 3.599315 4.772158 4.416191 31 C 5.508468 1.358186 4.052409 3.662861 3.382543 32 H 8.245913 6.284474 6.279745 4.899078 3.110434 33 H 6.276697 2.707036 5.706329 4.608121 2.128161 34 H 4.198872 4.761285 5.713482 0.969119 3.361269 35 H 2.833451 2.346321 6.086071 3.345493 4.031552 36 H 2.447652 7.109463 10.562901 6.080034 6.841002 37 H 4.415206 8.577326 11.375600 6.623594 7.382761 38 H 6.760815 10.660617 12.741907 8.029907 8.952705 39 H 7.103609 9.694501 9.900786 5.846855 7.722036 40 H 4.904704 7.334312 8.065351 3.682696 5.836871 41 H 6.510428 4.498883 2.587479 2.230357 3.894635 42 H 8.747241 4.499481 2.580169 5.956851 5.918914 43 H 7.236557 2.554084 4.496843 5.736533 5.077271 44 H 3.719157 2.312928 6.376097 3.345704 2.054689 45 H 3.612797 3.890825 6.708406 2.588785 2.049054 46 H 4.228104 4.800593 5.422430 2.540383 5.189298 47 H 3.536863 4.578676 6.415347 3.889744 5.936378 48 H 4.640891 3.726994 4.690207 3.248682 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651574 0.000000 9 N 9.721720 11.942470 7.610704 0.000000 10 C 1.318245 1.356455 6.091768 10.757577 0.000000 11 C 2.203851 1.314115 5.746164 11.695588 2.078488 12 C 2.430450 3.584108 3.283107 9.918474 3.457620 13 C 3.221844 4.405797 2.963316 9.986802 4.230463 14 C 4.648974 5.823606 2.467780 10.018827 5.719009 15 C 5.703294 6.883003 3.142083 10.299131 6.731293 16 C 4.935972 6.455214 1.300120 8.868125 6.158528 17 C 6.394571 8.085766 2.300854 7.743568 7.658972 18 C 5.661602 7.580925 1.375931 6.846026 6.970901 19 C 8.792095 11.025208 6.468954 1.158634 9.884895 20 C 6.125199 8.232586 2.455164 5.380107 7.419467 21 C 7.069029 9.143602 3.722330 4.820157 8.319645 22 C 7.816420 9.966068 4.862432 3.501061 9.016400 23 C 7.734711 9.966838 5.073004 2.586768 8.902563 24 C 6.876903 9.133818 4.233118 3.505126 8.061394 25 C 6.021278 8.234971 2.855523 4.824524 7.281140 26 C 3.702401 4.172079 4.422299 11.350014 4.319120 27 C 4.082569 4.502909 5.190481 11.583471 4.515755 28 C 5.068589 4.942455 6.532401 12.913162 5.204867 29 C 5.672075 5.102358 7.190795 13.960961 5.690916 30 C 5.400597 4.801292 6.662736 13.776244 5.528812 31 C 4.468186 4.327006 5.338328 12.531547 4.866861 32 H 2.092486 2.143154 6.809878 10.745506 1.076927 33 H 3.226183 2.143894 6.093659 12.474183 3.137061 34 H 3.386236 5.292493 2.029893 8.173747 4.614624 35 H 5.083476 5.901759 3.315726 10.920562 6.032931 36 H 7.280681 8.951959 3.338923 7.695928 8.525970 37 H 7.417278 9.360910 4.060848 5.622470 8.649440 38 H 8.652851 10.755632 5.819698 3.476952 9.817744 39 H 7.105108 9.360084 4.870883 3.484915 8.220649 40 H 5.547941 7.728998 2.501247 5.639043 6.798061 41 H 3.997217 4.827252 4.948753 10.816033 4.534254 42 H 6.587801 5.791749 8.259886 14.972113 6.464749 43 H 6.157796 5.301267 7.411721 14.657555 6.202020 44 H 3.273982 3.914144 3.771808 10.651483 4.104318 45 H 2.579393 4.189951 2.672812 8.938229 3.785604 46 H 5.611705 7.032350 2.938102 9.551408 6.684048 47 H 6.658599 7.847837 3.447476 10.482966 7.723561 48 H 5.917155 6.798900 4.142323 11.246167 6.789024 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857272 3.896298 2.547962 1.528993 0.000000 16 C 5.373627 2.892304 2.506852 1.498936 2.477773 17 C 7.071922 4.645325 4.779245 3.903468 4.685976 18 C 6.696426 4.258337 4.247303 3.658529 4.333342 19 C 10.704255 8.841622 8.905054 8.891495 9.204069 20 C 7.523765 5.235917 5.261352 4.916230 5.447536 21 C 8.466685 6.264490 6.496408 6.126551 6.741813 22 C 9.421370 7.344406 7.562092 7.319313 7.844896 23 C 9.536811 7.549556 7.604730 7.516072 7.880237 24 C 8.707896 6.719753 6.581230 6.570248 6.810103 25 C 7.670286 5.523560 5.328720 5.212401 5.507976 26 C 3.259595 2.525762 1.516947 2.515473 3.006572 27 C 3.943422 3.625351 2.523350 3.559700 3.579289 28 C 4.531436 4.763606 3.792511 4.700381 4.584059 29 C 4.582515 5.102004 4.331937 5.070115 5.086041 30 C 3.997523 4.386581 3.831889 4.401466 4.703012 31 C 3.290446 3.087008 2.547868 3.127866 3.706358 32 H 3.117407 4.442469 5.132793 6.640831 7.573795 33 H 1.077581 2.830804 3.658674 4.710733 5.873551 34 H 4.603843 2.599572 1.920296 2.527234 3.068566 35 H 4.668595 2.762351 2.159363 1.090497 2.156212 36 H 7.948892 5.591263 5.831106 4.937208 5.689537 37 H 8.607067 6.406934 6.778227 6.291643 7.028665 38 H 10.224494 8.199138 8.518516 8.249810 8.826491 39 H 9.038653 7.190317 6.928524 7.044332 7.142352 40 H 7.165386 5.052523 4.618470 4.582886 4.722863 41 H 4.418951 3.873271 2.715410 3.788720 3.673358 42 H 5.406034 6.148925 5.411201 6.114230 6.043615 43 H 4.481827 5.046266 4.675636 5.087276 5.452009 44 H 2.665271 1.087374 2.178345 2.673549 4.141053 45 H 3.283887 1.087797 2.157248 2.833812 4.199325 46 H 6.142456 4.161614 2.760311 2.154088 1.087939 47 H 6.760145 4.691455 3.500069 2.167306 1.088796 48 H 5.807269 4.235995 2.801835 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598854 5.687407 0.000000 20 C 3.585556 2.530010 1.466033 4.221483 0.000000 21 C 4.709606 3.022228 2.496052 3.710363 1.397613 22 C 5.960955 4.396482 3.763632 2.447627 2.416317 23 C 6.306990 5.195600 4.259284 1.428137 2.793349 24 C 5.522065 4.930385 3.751822 2.449280 2.415918 25 C 4.142012 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193557 5.732095 10.294072 6.750915 27 C 4.835443 7.200588 6.552163 10.588678 7.394047 28 C 6.077619 8.476370 7.895279 11.935708 8.770095 29 C 6.520179 8.906954 8.515507 12.945039 9.535674 30 C 5.821422 8.120840 7.908250 12.713386 9.053191 31 C 4.491696 6.768297 6.556202 11.450778 7.717603 32 H 7.019727 8.422463 7.637391 9.956722 7.914727 33 H 5.498908 7.237814 7.041695 11.446365 8.022500 34 H 2.529522 4.276033 3.264158 7.120486 3.851945 35 H 2.116088 4.252487 4.323020 9.779632 5.689177 36 H 3.481332 1.075997 2.203985 6.591135 2.927952 37 H 4.814709 2.731866 2.718730 4.574227 2.152968 38 H 6.848464 5.060192 4.636396 2.663075 3.397059 39 H 6.161830 5.866958 4.619032 2.666451 3.396345 40 H 3.756424 4.016532 2.671387 4.586376 2.141196 41 H 4.860428 7.124748 6.299115 9.863612 6.960376 42 H 7.577931 9.966658 9.588022 13.970038 10.605068 43 H 6.462000 8.660904 8.591092 13.577655 9.806503 44 H 3.060619 4.679179 4.609137 9.551286 5.750794 45 H 2.612793 3.914377 3.434866 7.857998 4.297229 46 H 2.746478 4.795082 4.156551 8.493001 5.033079 47 H 2.700461 4.527340 4.398586 9.380572 5.563000 48 H 3.426834 5.714412 5.382091 10.168002 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778976 2.417170 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053885 9.029211 7.937255 6.724681 27 C 8.714694 9.636462 9.416510 8.208703 7.112188 28 C 10.091508 11.018840 10.782754 9.556879 8.478995 29 C 10.813081 11.837580 11.731416 10.566266 9.411055 30 C 10.258626 11.376338 11.430805 10.364243 9.128761 31 C 8.899555 10.035879 10.144041 9.126346 7.864611 32 H 8.766213 9.322827 9.097469 8.272113 7.647433 33 H 8.957882 10.007941 10.220196 9.410071 8.289026 34 H 5.171734 6.047478 5.879170 4.757085 3.587594 35 H 6.790273 8.055142 8.380814 7.520629 6.149027 36 H 2.920027 4.238648 5.259849 5.269690 4.275326 37 H 1.081307 2.128752 3.380931 3.860037 3.390233 38 H 2.142270 1.080354 2.148094 3.394239 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860289 3.387271 2.139819 1.079924 41 H 8.304930 9.114502 8.760823 7.496295 6.497325 42 H 11.888732 12.904877 12.773571 11.589019 10.452522 43 H 10.959304 12.127322 12.268061 11.252480 9.987165 44 H 6.678132 7.855392 8.218796 7.485599 6.241782 45 H 5.251066 6.310042 6.565204 5.828763 4.665918 46 H 6.391696 7.365624 7.231929 6.067386 4.845284 47 H 6.770577 7.910634 8.043876 7.063523 5.760932 48 H 7.795467 8.883878 8.868125 7.746124 6.474167 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382614 0.000000 30 C 2.436441 2.783111 2.378410 1.387518 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219412 5.217206 5.837721 6.421932 6.417069 33 H 3.299352 4.156642 4.572556 4.310212 3.475510 34 H 3.183460 3.589353 4.971577 5.853323 5.616079 35 H 2.703269 3.936447 4.873790 4.939440 4.025441 36 H 7.237583 8.269565 9.538229 9.933411 9.099132 37 H 8.289507 9.135562 10.493398 11.097891 10.419962 38 H 10.022311 10.652030 12.034719 12.820194 12.310170 39 H 8.176283 8.266899 9.568579 10.673180 10.610417 40 H 5.921094 6.188387 7.535800 8.523231 8.337638 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168973 5.145559 5.204557 4.236073 45 H 3.446107 4.434945 5.672229 6.126198 5.453392 46 H 3.356475 3.618664 4.725450 5.487666 5.321952 47 H 3.999978 4.622959 5.535490 5.919131 5.450323 48 H 2.664988 3.048434 3.806704 4.220465 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842021 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418749 5.252818 5.157679 0.000000 35 H 2.790457 7.032586 4.431224 3.528522 0.000000 36 H 7.750785 9.266388 8.091048 5.310257 5.194026 37 H 9.043799 9.166882 9.002313 5.702556 6.803448 38 H 10.955901 10.101534 10.795761 7.067891 8.924633 39 H 9.443327 8.329714 9.800518 5.026511 8.055895 40 H 7.130435 7.186661 7.784753 2.795166 5.600130 41 H 3.357011 5.088621 4.841912 3.145994 4.416489 42 H 3.376704 7.120433 5.082411 6.901673 5.937984 43 H 2.127786 7.110589 3.742442 6.533517 4.513874 44 H 2.948576 5.147011 2.581321 3.520630 2.464786 45 H 4.132132 4.646103 3.732569 2.361639 3.245272 46 H 4.347501 7.416411 6.336806 2.607514 3.053049 47 H 4.501474 8.586353 6.694003 3.903170 2.518049 48 H 3.199106 7.636119 5.733034 3.698605 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700330 2.456139 0.000000 39 H 6.281171 4.940368 4.283844 0.000000 40 H 4.740899 4.280256 4.940614 2.472532 0.000000 41 H 8.198201 8.838694 10.154465 7.450085 5.522650 42 H 10.988249 12.176652 13.891996 11.657926 9.545063 43 H 9.585854 11.034347 13.026408 11.553234 9.242450 44 H 5.546353 6.652836 8.645550 8.045798 5.849789 45 H 4.817965 5.401886 7.141787 6.379181 4.346123 46 H 5.810460 6.836007 8.392482 6.285605 3.953918 47 H 5.427322 6.972950 8.846539 7.466381 5.083459 48 H 6.717023 8.086098 9.876451 7.999749 5.623561 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689127 0.000000 45 H 4.473073 7.183202 6.118079 1.769820 0.000000 46 H 3.387615 6.440846 6.183994 4.647810 4.310881 47 H 4.739932 6.824275 6.074699 4.784559 4.893267 48 H 3.332807 5.111109 4.706335 4.428245 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395149 0.0704341 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117186185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719160353 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000020 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000512 -0.000001662 -0.000002013 2 9 0.000000020 -0.000000714 -0.000000568 3 9 0.000002518 0.000001699 0.000001030 4 8 0.000000711 0.000000332 0.000000953 5 7 -0.000000898 0.000000211 0.000000812 6 7 -0.000001138 0.000001184 0.000001416 7 7 -0.000001112 0.000001156 0.000001633 8 7 -0.000000592 -0.000000365 -0.000000275 9 7 -0.000001047 0.000000507 0.000001024 10 6 -0.000001446 0.000001007 0.000001740 11 6 -0.000001294 0.000000590 0.000001021 12 6 -0.000000929 -0.000000162 0.000000221 13 6 0.000000286 0.000000118 -0.000000154 14 6 0.000000556 -0.000000515 -0.000000793 15 6 0.000001553 -0.000000414 -0.000001109 16 6 0.000000349 -0.000000813 -0.000000890 17 6 -0.000000577 -0.000001353 -0.000001343 18 6 -0.000000045 -0.000001291 -0.000000885 19 6 -0.000001578 0.000000288 0.000000266 20 6 -0.000000660 -0.000000628 -0.000000334 21 6 -0.000001101 -0.000001068 -0.000000566 22 6 -0.000001376 -0.000000641 -0.000000396 23 6 -0.000000880 0.000000006 0.000000379 24 6 -0.000000309 0.000000256 0.000000638 25 6 -0.000000203 0.000000037 0.000000077 26 6 0.000000765 0.000000317 -0.000000014 27 6 0.000001400 0.000000900 0.000000551 28 6 0.000001586 0.000001305 0.000000677 29 6 0.000001789 0.000000798 0.000000413 30 6 0.000001251 0.000000078 -0.000000144 31 6 0.000000763 0.000000017 -0.000000420 32 1 -0.000001540 0.000001742 0.000002379 33 1 -0.000001230 0.000000193 0.000000460 34 1 0.000000458 0.000000566 -0.000000226 35 1 0.000000532 -0.000000835 -0.000001125 36 1 -0.000001186 -0.000001911 -0.000001671 37 1 -0.000001632 -0.000001400 -0.000000953 38 1 -0.000001953 -0.000000876 -0.000000486 39 1 0.000000030 0.000000781 0.000000773 40 1 0.000000409 0.000000206 0.000000275 41 1 0.000001452 0.000001263 0.000000738 42 1 0.000002015 0.000000972 0.000000520 43 1 0.000000900 -0.000000043 -0.000000351 44 1 -0.000000816 -0.000000508 -0.000000201 45 1 -0.000000937 -0.000000137 0.000000016 46 1 0.000001717 -0.000000047 -0.000000689 47 1 0.000001885 -0.000000843 -0.000001567 48 1 0.000002044 -0.000000302 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002518 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000109 Search for a local minimum. Step number 126 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 DE= -3.05D-11 DEPred=-7.65D-12 R= 3.98D+00 Trust test= 3.98D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00209 0.00320 0.00383 0.00550 0.00738 Eigenvalues --- 0.00767 0.00859 0.01162 0.01458 0.01507 Eigenvalues --- 0.01586 0.01843 0.01950 0.01972 0.02053 Eigenvalues --- 0.02074 0.02135 0.02151 0.02158 0.02184 Eigenvalues --- 0.02202 0.02230 0.02243 0.02292 0.02336 Eigenvalues --- 0.02369 0.02421 0.02481 0.02583 0.02688 Eigenvalues --- 0.02854 0.03721 0.03950 0.04264 0.04614 Eigenvalues --- 0.04764 0.04935 0.05058 0.05536 0.05644 Eigenvalues --- 0.05661 0.05685 0.06087 0.06620 0.06902 Eigenvalues --- 0.07833 0.08314 0.08553 0.09489 0.11849 Eigenvalues --- 0.13141 0.13468 0.14195 0.14379 0.14591 Eigenvalues --- 0.14862 0.15361 0.15462 0.15698 0.15769 Eigenvalues --- 0.15836 0.15922 0.15976 0.16291 0.16998 Eigenvalues --- 0.17410 0.17564 0.19437 0.20530 0.21113 Eigenvalues --- 0.21644 0.21815 0.22177 0.22607 0.22896 Eigenvalues --- 0.22977 0.23426 0.23801 0.24323 0.24683 Eigenvalues --- 0.24958 0.25309 0.26579 0.27001 0.27966 Eigenvalues --- 0.28364 0.28860 0.28996 0.30289 0.33056 Eigenvalues --- 0.34161 0.35624 0.35763 0.36518 0.36943 Eigenvalues --- 0.37705 0.38405 0.39154 0.40476 0.42137 Eigenvalues --- 0.42936 0.43389 0.44448 0.44735 0.45821 Eigenvalues --- 0.45997 0.46546 0.47006 0.47425 0.47874 Eigenvalues --- 0.48465 0.48512 0.48830 0.49504 0.49639 Eigenvalues --- 0.50849 0.51222 0.51741 0.52226 0.53016 Eigenvalues --- 0.53810 0.55240 0.56155 0.57910 0.59980 Eigenvalues --- 0.60704 0.61126 0.62200 0.62944 0.64161 Eigenvalues --- 0.64585 0.65866 0.66891 0.67216 0.68729 Eigenvalues --- 0.73617 0.76726 1.36865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-9.33086662D-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= 2.09189171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 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0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.059455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064250 6.675676 2 9 0 -1.752084 11.004202 3.035855 3 9 0 2.296309 9.258785 -0.100037 4 8 0 1.182299 8.323105 4.443765 5 7 0 1.088874 11.261549 5.002158 6 7 0 2.345385 11.047026 5.440344 7 7 0 2.230182 12.965971 4.247761 8 7 0 -0.469175 7.321270 6.504811 9 7 0 3.560773 4.031868 12.060185 10 6 0 2.985824 12.095762 4.963100 11 6 0 1.043371 12.403344 4.290509 12 6 0 0.041210 10.303144 5.229384 13 6 0 0.060702 9.131444 4.219258 14 6 0 -1.251240 8.299386 4.378403 15 6 0 -1.236366 7.070978 3.468121 16 6 0 -1.416647 7.872526 5.805723 17 6 0 -2.172767 7.350921 8.051040 18 6 0 -0.872587 7.022496 7.785896 19 6 0 2.813049 4.542577 11.337331 20 6 0 0.073906 6.393683 8.712180 21 6 0 -0.174364 6.353312 10.086972 22 6 0 0.717537 5.746428 10.949452 23 6 0 1.888253 5.170114 10.448216 24 6 0 2.150202 5.213598 9.076948 25 6 0 1.249508 5.820112 8.221400 26 6 0 0.169080 9.642184 2.794993 27 6 0 1.207090 9.216998 1.972978 28 6 0 1.289284 9.684017 0.674065 29 6 0 0.369474 10.570374 0.144970 30 6 0 -0.666696 11.007046 0.957911 31 6 0 -0.744667 10.537906 2.253329 32 1 0 4.037242 12.242222 5.144327 33 1 0 0.133763 12.770100 3.844097 34 1 0 1.064421 7.914942 5.314798 35 1 0 -2.087818 8.945208 4.109637 36 1 0 -2.732579 7.191847 8.956067 37 1 0 -1.064066 6.817155 10.490089 38 1 0 0.522149 5.721131 12.011689 39 1 0 3.056762 4.769704 8.691773 40 1 0 1.444455 5.849712 7.159630 41 1 0 1.945713 8.532841 2.358649 42 1 0 0.472457 10.911535 -0.874152 43 1 0 -1.409208 11.707137 0.604464 44 1 0 -0.910991 10.826165 5.183065 45 1 0 0.174141 9.901054 6.231359 46 1 0 -0.369855 6.454997 3.699073 47 1 0 -2.138622 6.477999 3.608782 48 1 0 -1.178039 7.372885 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818799 0.000000 3 F 8.625010 5.410156 0.000000 4 O 4.664166 4.216764 4.771022 0.000000 5 N 5.382788 3.464624 5.612606 2.992487 0.000000 6 N 6.163565 4.751068 5.822030 3.125009 1.347904 7 N 7.502782 4.601706 5.714101 4.763684 2.185579 8 N 2.552343 5.219530 7.417943 2.824704 4.495696 9 N 9.330555 12.580875 13.296259 9.059895 10.401649 10 C 7.340831 5.230062 5.844589 4.213709 2.072644 11 C 6.332960 3.368430 5.543916 4.085479 1.346184 12 C 3.972979 2.918724 5.880381 2.416575 1.437975 13 C 3.996034 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793269 2.434532 3.826175 15 C 3.749578 3.990373 5.477047 2.893034 5.031987 16 C 1.734580 4.194292 7.112366 2.968581 4.290552 17 C 1.713660 6.218964 9.489607 5.021358 5.935233 18 C 2.539399 6.260223 8.788107 4.133277 5.437472 19 C 8.174918 11.467674 12.382367 8.029508 9.394242 20 C 3.976433 7.537359 9.529063 4.813582 6.204074 21 C 4.692614 8.592918 10.877553 6.129144 7.179269 22 C 6.063022 9.816732 11.701298 7.012790 8.119406 23 C 6.751545 10.110971 11.320308 6.818589 8.210002 24 C 6.280715 9.233295 10.030051 5.663237 7.369398 25 C 4.968436 7.923018 9.064578 4.532110 6.324441 26 C 5.196108 2.367273 3.612935 2.342014 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656513 28 C 7.498999 4.070732 1.339461 4.009260 4.610982 29 C 7.723532 3.611985 2.343712 4.918388 4.958582 30 C 6.809029 2.344339 3.599315 4.772158 4.416190 31 C 5.508463 1.358186 4.052408 3.662861 3.382542 32 H 8.245920 6.284476 6.279736 4.899077 3.110434 33 H 6.276698 2.707041 5.706324 4.608123 2.128161 34 H 4.198879 4.761283 5.713484 0.969119 3.361268 35 H 2.833448 2.346313 6.086070 3.345492 4.031551 36 H 2.447652 7.109454 10.562905 6.080040 6.841007 37 H 4.415205 8.577315 11.375607 6.623600 7.382762 38 H 6.760813 10.660608 12.741920 8.029915 8.952705 39 H 7.103610 9.694502 9.900810 5.846866 7.722039 40 H 4.904707 7.334314 8.065370 3.682706 5.836875 41 H 6.510431 4.498882 2.587479 2.230359 3.894632 42 H 8.747237 4.499481 2.580169 5.956852 5.918911 43 H 7.236548 2.554084 4.496844 5.736533 5.077271 44 H 3.719158 2.312930 6.376097 3.345704 2.054689 45 H 3.612806 3.890825 6.708404 2.588783 2.049053 46 H 4.228098 4.800592 5.422443 2.540389 5.189302 47 H 3.536859 4.578665 6.415350 3.889747 5.936378 48 H 4.640889 3.726992 4.690208 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789165 6.651575 0.000000 9 N 9.721723 11.942472 7.610705 0.000000 10 C 1.318245 1.356455 6.091770 10.757581 0.000000 11 C 2.203851 1.314115 5.746164 11.695588 2.078488 12 C 2.430450 3.584108 3.283105 9.918471 3.457620 13 C 3.221844 4.405797 2.963318 9.986807 4.230463 14 C 4.648974 5.823606 2.467782 10.018830 5.719008 15 C 5.703294 6.883004 3.142087 10.299140 6.731293 16 C 4.935974 6.455215 1.300119 8.868126 6.158530 17 C 6.394577 8.085770 2.300854 7.743567 7.658978 18 C 5.661608 7.580929 1.375931 6.846026 6.970906 19 C 8.792100 11.025212 6.468955 1.158634 9.884901 20 C 6.125205 8.232590 2.455164 5.380107 7.419472 21 C 7.069035 9.143604 3.722330 4.820157 8.319651 22 C 7.816425 9.966071 4.862432 3.501062 9.016406 23 C 7.734717 9.966842 5.073006 2.586768 8.902570 24 C 6.876908 9.133823 4.233120 3.505125 8.061400 25 C 6.021283 8.234976 2.855526 4.824524 7.281146 26 C 3.702400 4.172079 4.422302 11.350022 4.319118 27 C 4.082566 4.502905 5.190487 11.583485 4.515750 28 C 5.068585 4.942450 6.532407 12.913178 5.204861 29 C 5.672073 5.102354 7.190798 13.960974 5.690912 30 C 5.400595 4.801292 6.662736 13.776250 5.528811 31 C 4.468186 4.327007 5.338327 12.531550 4.866861 32 H 2.092486 2.143154 6.809881 10.745511 1.076928 33 H 3.226183 2.143895 6.093659 12.474181 3.137061 34 H 3.386235 5.292492 2.029900 8.173755 4.614622 35 H 5.083474 5.901758 3.315726 10.920563 6.032929 36 H 7.280689 8.951964 3.338923 7.695927 8.525978 37 H 7.417283 9.360912 4.060846 5.622469 8.649445 38 H 8.652856 10.755634 5.819697 3.476952 9.817750 39 H 7.105113 9.360089 4.870885 3.484914 8.220654 40 H 5.547946 7.729004 2.501251 5.639041 6.798066 41 H 3.997213 4.827247 4.948762 10.816052 4.534248 42 H 6.587798 5.791745 8.259889 14.972127 6.464745 43 H 6.157796 5.301268 7.411719 14.657558 6.202020 44 H 3.273981 3.914145 3.771804 10.651475 4.104318 45 H 2.579391 4.189951 2.672810 8.938223 3.785603 46 H 5.611709 7.032356 2.938105 9.551418 6.684053 47 H 6.658600 7.847837 3.447484 10.482981 7.723561 48 H 5.917151 6.798898 4.142326 11.246174 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498937 2.477774 17 C 7.071924 4.645327 4.779247 3.903468 4.685975 18 C 6.696428 4.258337 4.247306 3.658530 4.333344 19 C 10.704257 8.841620 8.905059 8.891498 9.204077 20 C 7.523766 5.235917 5.261355 4.916232 5.447540 21 C 8.466685 6.264489 6.496411 6.126551 6.741816 22 C 9.421370 7.344404 7.562095 7.319314 7.844902 23 C 9.536812 7.549555 7.604735 7.516075 7.880245 24 C 8.707899 6.719753 6.581237 6.570252 6.810113 25 C 7.670289 5.523561 5.328726 5.212405 5.507985 26 C 3.259595 2.525762 1.516947 2.515472 3.006572 27 C 3.943419 3.625350 2.523350 3.559700 3.579292 28 C 4.531432 4.763605 3.792511 4.700381 4.584062 29 C 4.582512 5.102003 4.331937 5.070114 5.086042 30 C 3.997523 4.386580 3.831889 4.401463 4.703010 31 C 3.290447 3.087008 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132792 6.640831 7.573795 33 H 1.077581 2.830805 3.658675 4.710733 5.873552 34 H 4.603843 2.599571 1.920296 2.527235 3.068568 35 H 4.668593 2.762351 2.159361 1.090497 2.156212 36 H 7.948895 5.591265 5.831108 4.937208 5.689536 37 H 8.607066 6.406932 6.778228 6.291642 7.028667 38 H 10.224493 8.199135 8.518518 8.249810 8.826495 39 H 9.038657 7.190317 6.928531 7.044337 7.142363 40 H 7.165391 5.052526 4.618477 4.582892 4.722874 41 H 4.418948 3.873271 2.715411 3.788722 3.673363 42 H 5.406031 6.148924 5.411200 6.114229 6.043616 43 H 4.481828 5.046265 4.675635 5.087272 5.452006 44 H 2.665273 1.087374 2.178346 2.673549 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801833 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022227 2.496051 3.710363 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193557 5.732098 10.294080 6.750919 27 C 4.835446 7.200591 6.552169 10.588693 7.394055 28 C 6.077621 8.476372 7.895285 11.935724 8.770104 29 C 6.520179 8.906953 8.515510 12.945051 9.535680 30 C 5.821419 8.120836 7.908250 12.713392 9.053192 31 C 4.491693 6.768293 6.556201 11.450782 7.717603 32 H 7.019729 8.422470 7.637398 9.956730 7.914734 33 H 5.498908 7.237814 7.041696 11.446365 8.022500 34 H 2.529527 4.276041 3.264167 7.120495 3.851954 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203985 6.591133 2.927952 37 H 4.814708 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586375 2.141196 41 H 4.860432 7.124755 6.299125 9.863631 6.960389 42 H 7.577930 9.966656 9.588024 13.970051 10.605074 43 H 6.461996 8.660897 8.591088 13.577658 9.806502 44 H 3.060617 4.679175 4.609133 9.551280 5.750789 45 H 2.612795 3.914382 3.434868 7.857993 4.297228 46 H 2.746477 4.795079 4.156551 8.493010 5.033083 47 H 2.700464 4.527341 4.398592 9.380586 5.563009 48 H 3.426835 5.714412 5.382093 10.168009 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006722 9.053889 9.029218 7.937264 6.724689 27 C 8.714701 9.636472 9.416523 8.208718 7.112201 28 C 10.091515 11.018851 10.782769 9.556896 8.479010 29 C 10.813084 11.837585 11.731427 10.566279 9.411066 30 C 10.258625 11.376339 11.430810 10.364251 9.128767 31 C 8.899553 10.035878 10.144044 9.126351 7.864616 32 H 8.766221 9.322835 9.097477 8.272120 7.647439 33 H 8.957880 10.007939 10.220196 9.410073 8.289029 34 H 5.171743 6.047488 5.879180 4.757094 3.587604 35 H 6.790270 8.055140 8.380815 7.520631 6.149030 36 H 2.920026 4.238646 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304942 9.114516 8.760841 7.496314 6.497342 42 H 11.888736 12.904883 12.773583 11.589034 10.452534 43 H 10.959300 12.127319 12.268063 11.252485 9.987169 44 H 6.678125 7.855384 8.218789 7.485595 6.241779 45 H 5.251065 6.310039 6.565200 5.828759 4.665915 46 H 6.391699 7.365629 7.231937 6.067396 4.845293 47 H 6.770584 7.910644 8.043889 7.063537 5.760946 48 H 7.795469 8.883882 8.868131 7.746131 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219410 5.217201 5.837715 6.421929 6.417068 33 H 3.299353 4.156639 4.572553 4.310209 3.475509 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936445 4.873788 4.939436 4.025436 36 H 7.237583 8.269568 9.538231 9.933409 9.099127 37 H 8.289508 9.135567 10.493402 11.097891 10.419957 38 H 10.022314 10.652039 12.034728 12.820198 12.310168 39 H 8.176293 8.266917 9.568599 10.673196 10.610428 40 H 5.921105 6.188402 7.535817 8.523244 8.337648 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168974 5.145560 5.204558 4.236074 45 H 3.446106 4.434944 5.672227 6.126196 5.453391 46 H 3.356481 3.618675 4.725461 5.487675 5.321957 47 H 3.999976 4.622960 5.535491 5.919127 5.450316 48 H 2.664985 3.048433 3.806703 4.220465 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842021 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252816 5.157679 0.000000 35 H 2.790452 7.032584 4.431223 3.528523 0.000000 36 H 7.750781 9.266397 8.091048 5.310265 5.194023 37 H 9.043795 9.166890 9.002309 5.702564 6.803444 38 H 10.955899 10.101542 10.795757 7.067900 8.924630 39 H 9.443335 8.329720 9.800522 5.026520 8.055899 40 H 7.130443 7.186666 7.784758 2.795176 5.600135 41 H 3.357011 5.088615 4.841910 3.145996 4.416489 42 H 3.376704 7.120429 5.082407 6.901674 5.937980 43 H 2.127786 7.110590 3.742442 6.533516 4.513867 44 H 2.948578 5.147011 2.581323 3.520629 2.464786 45 H 4.132132 4.646101 3.732570 2.361636 3.245274 46 H 4.347505 7.416416 6.336812 2.607518 3.053049 47 H 4.501467 8.586353 6.694001 3.903176 2.518046 48 H 3.199105 7.636114 5.733034 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297292 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838703 10.154478 7.450107 5.522668 42 H 10.988246 12.176651 13.892000 11.657943 9.545077 43 H 9.585845 11.034339 13.026403 11.553243 9.242458 44 H 5.546350 6.652827 8.645540 8.045795 5.849789 45 H 4.817972 5.401886 7.141784 6.379177 4.346120 46 H 5.810456 6.836007 8.392486 6.285616 3.953929 47 H 5.427322 6.972955 8.846548 7.466397 5.083475 48 H 6.717022 8.086099 9.876454 7.999758 5.623570 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213783 4.689128 0.000000 45 H 4.473071 7.183200 6.118078 1.769820 0.000000 46 H 3.387628 6.440854 6.183998 4.647813 4.310883 47 H 4.739937 6.824271 6.074690 4.784558 4.893270 48 H 3.332804 5.111109 4.706334 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114188731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716162944 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000008 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000391 -0.000001525 -0.000001883 2 9 -0.000000130 -0.000000475 -0.000000540 3 9 0.000002313 0.000001761 0.000001167 4 8 0.000000588 0.000000531 0.000000443 5 7 -0.000000867 0.000000220 0.000000949 6 7 -0.000000927 0.000001048 0.000001360 7 7 -0.000001303 0.000000984 0.000001650 8 7 -0.000000028 -0.000000524 -0.000000587 9 7 -0.000001228 0.000000432 0.000000920 10 6 -0.000001506 0.000001172 0.000001897 11 6 -0.000001130 0.000000717 0.000000775 12 6 -0.000000715 -0.000000201 0.000000087 13 6 0.000000395 -0.000000071 0.000000095 14 6 0.000000561 -0.000000703 -0.000000697 15 6 0.000001694 -0.000000428 -0.000000975 16 6 0.000000035 -0.000000779 -0.000001051 17 6 -0.000000886 -0.000001485 -0.000001385 18 6 -0.000000016 -0.000000994 -0.000000879 19 6 -0.000001236 0.000000404 0.000000466 20 6 -0.000000632 -0.000000656 -0.000000320 21 6 -0.000001184 -0.000000962 -0.000000556 22 6 -0.000001318 -0.000000723 -0.000000341 23 6 -0.000001002 -0.000000036 0.000000299 24 6 -0.000000303 0.000000268 0.000000570 25 6 -0.000000142 -0.000000001 0.000000051 26 6 0.000000943 0.000000242 0.000000111 27 6 0.000001563 0.000000916 0.000000289 28 6 0.000001730 0.000001202 0.000000707 29 6 0.000001773 0.000000702 0.000000441 30 6 0.000001244 0.000000202 -0.000000343 31 6 0.000000701 0.000000059 -0.000000391 32 1 -0.000001603 0.000001710 0.000002360 33 1 -0.000001267 0.000000192 0.000000466 34 1 0.000000368 0.000000376 0.000000230 35 1 0.000000424 -0.000000855 -0.000001142 36 1 -0.000001239 -0.000001949 -0.000001523 37 1 -0.000001737 -0.000001369 -0.000000950 38 1 -0.000001967 -0.000000895 -0.000000366 39 1 0.000000067 0.000000756 0.000000777 40 1 0.000000360 0.000000253 0.000000133 41 1 0.000001470 0.000001234 0.000000805 42 1 0.000002016 0.000001016 0.000000469 43 1 0.000000926 -0.000000042 -0.000000372 44 1 -0.000001023 -0.000000465 -0.000000280 45 1 -0.000001018 -0.000000188 0.000000161 46 1 0.000001789 -0.000000028 -0.000000660 47 1 0.000001830 -0.000000834 -0.000001509 48 1 0.000002011 -0.000000206 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000069 Search for a local minimum. Step number 127 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 DE= 2.32D-11 DEPred=-7.06D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00109 0.00119 0.00202 0.00446 0.00483 Eigenvalues --- 0.00607 0.00728 0.00926 0.01167 0.01349 Eigenvalues --- 0.01487 0.01564 0.01689 0.01835 0.01905 Eigenvalues --- 0.02036 0.02055 0.02139 0.02144 0.02162 Eigenvalues --- 0.02173 0.02209 0.02228 0.02237 0.02291 Eigenvalues --- 0.02340 0.02362 0.02400 0.02503 0.02586 Eigenvalues --- 0.02891 0.03060 0.03212 0.03669 0.04476 Eigenvalues --- 0.04593 0.04806 0.04834 0.05029 0.05271 Eigenvalues --- 0.05551 0.05650 0.05775 0.05913 0.06209 Eigenvalues --- 0.07274 0.07922 0.08767 0.09334 0.11211 Eigenvalues --- 0.11962 0.13104 0.13254 0.13988 0.14505 Eigenvalues --- 0.14686 0.15036 0.15573 0.15703 0.15764 Eigenvalues --- 0.15789 0.15872 0.15974 0.16225 0.16464 Eigenvalues --- 0.17436 0.17558 0.18858 0.19146 0.20799 Eigenvalues --- 0.21242 0.21623 0.22116 0.22286 0.22395 Eigenvalues --- 0.22845 0.23180 0.23500 0.24054 0.24381 Eigenvalues --- 0.24561 0.24981 0.25391 0.26130 0.26732 Eigenvalues --- 0.27842 0.28013 0.28975 0.29985 0.31050 Eigenvalues --- 0.31865 0.32362 0.33548 0.34874 0.34972 Eigenvalues --- 0.36556 0.37053 0.38812 0.39687 0.41026 Eigenvalues --- 0.42468 0.43159 0.43864 0.44365 0.45058 Eigenvalues --- 0.45973 0.46119 0.46407 0.47246 0.47535 Eigenvalues --- 0.47793 0.48256 0.48638 0.49453 0.50056 Eigenvalues --- 0.50490 0.50832 0.51026 0.52405 0.53735 Eigenvalues --- 0.55571 0.55844 0.57444 0.58701 0.59826 Eigenvalues --- 0.61075 0.61433 0.61935 0.63196 0.63938 Eigenvalues --- 0.64506 0.65205 0.66292 0.67878 0.73470 Eigenvalues --- 0.76431 0.92304 1.35796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.90893057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08528795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 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-0.00000 3.13456 D102 -0.01706 0.00000 0.00000 -0.00000 -0.00000 -0.01707 D103 -0.00496 -0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.037980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904995 8.064263 6.675679 2 9 0 -1.752086 11.004200 3.035852 3 9 0 2.296312 9.258784 -0.100035 4 8 0 1.182300 8.323110 4.443768 5 7 0 1.088870 11.261551 5.002159 6 7 0 2.345379 11.047031 5.440350 7 7 0 2.230179 12.965973 4.247762 8 7 0 -0.469176 7.321267 6.504810 9 7 0 3.560772 4.031858 12.060178 10 6 0 2.985819 12.095766 4.963106 11 6 0 1.043368 12.403345 4.290508 12 6 0 0.041205 10.303146 5.229383 13 6 0 0.060702 9.131446 4.219258 14 6 0 -1.251239 8.299384 4.378402 15 6 0 -1.236360 7.070976 3.468122 16 6 0 -1.416647 7.872526 5.805723 17 6 0 -2.172763 7.350934 8.051044 18 6 0 -0.872585 7.022500 7.785898 19 6 0 2.813048 4.542569 11.337327 20 6 0 0.073906 6.393684 8.712180 21 6 0 -0.174361 6.353315 10.086973 22 6 0 0.717540 5.746428 10.949451 23 6 0 1.888252 5.170108 10.448213 24 6 0 2.150197 5.213590 9.076944 25 6 0 1.249505 5.820107 8.221398 26 6 0 0.169080 9.642184 2.794993 27 6 0 1.207091 9.216998 1.972979 28 6 0 1.289285 9.684016 0.674066 29 6 0 0.369475 10.570371 0.144969 30 6 0 -0.666696 11.007043 0.957909 31 6 0 -0.744668 10.537904 2.253327 32 1 0 4.037236 12.242227 5.144336 33 1 0 0.133761 12.770098 3.844091 34 1 0 1.064423 7.914946 5.314801 35 1 0 -2.087818 8.945204 4.109634 36 1 0 -2.732575 7.191866 8.956072 37 1 0 -1.064059 6.817164 10.490092 38 1 0 0.522155 5.721135 12.011689 39 1 0 3.056754 4.769690 8.691767 40 1 0 1.444449 5.849704 7.159628 41 1 0 1.945714 8.532842 2.358651 42 1 0 0.472458 10.911531 -0.874154 43 1 0 -1.409209 11.707132 0.604460 44 1 0 -0.910995 10.826166 5.183063 45 1 0 0.174135 9.901056 6.231359 46 1 0 -0.369845 6.455001 3.699071 47 1 0 -2.138612 6.477990 3.608786 48 1 0 -1.178039 7.372881 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818793 0.000000 3 F 8.625008 5.410156 0.000000 4 O 4.664162 4.216764 4.771022 0.000000 5 N 5.382776 3.464624 5.612608 2.992484 0.000000 6 N 6.163551 4.751070 5.822035 3.125007 1.347904 7 N 7.502769 4.601708 5.714102 4.763680 2.185579 8 N 2.552343 5.219533 7.417942 2.824705 4.495698 9 N 9.330556 12.580878 13.296255 9.059894 10.401654 10 C 7.340818 5.230064 5.844594 4.213706 2.072644 11 C 6.332949 3.368431 5.543914 4.085475 1.346184 12 C 3.972967 2.918724 5.880382 2.416574 1.437975 13 C 3.996028 2.862492 4.865229 1.400641 2.491467 14 C 2.840364 3.060935 5.793269 2.434533 3.826175 15 C 3.749584 3.990374 5.477045 2.893034 5.031986 16 C 1.734580 4.194292 7.112365 2.968581 4.290549 17 C 1.713660 6.218961 9.489605 5.021356 5.935223 18 C 2.539399 6.260224 8.788106 4.133276 5.437469 19 C 8.174919 11.467676 12.382364 8.029506 9.394246 20 C 3.976434 7.537361 9.529062 4.813581 6.204075 21 C 4.692615 8.592919 10.877550 6.129142 7.179266 22 C 6.063023 9.816734 11.701295 7.012788 8.119406 23 C 6.751545 10.110974 11.320305 6.818588 8.210005 24 C 6.280715 9.233297 10.030049 5.663238 7.369405 25 C 4.968436 7.923021 9.064577 4.532111 6.324446 26 C 5.196104 2.367273 3.612935 2.342014 2.887896 27 C 6.352435 3.616700 2.342122 2.627632 3.656515 28 C 7.498996 4.070732 1.339461 4.009260 4.610983 29 C 7.723529 3.611985 2.343712 4.918388 4.958584 30 C 6.809025 2.344339 3.599315 4.772159 4.416191 31 C 5.508458 1.358186 4.052408 3.662861 3.382543 32 H 8.245906 6.284478 6.279743 4.899074 3.110434 33 H 6.276688 2.707040 5.706319 4.608118 2.128161 34 H 4.198876 4.761283 5.713483 0.969118 3.361265 35 H 2.833447 2.346314 6.086069 3.345492 4.031551 36 H 2.447652 7.109449 10.562903 6.080037 6.840995 37 H 4.415207 8.577316 11.375605 6.623597 7.382756 38 H 6.760814 10.660610 12.741917 8.029912 8.952703 39 H 7.103610 9.694506 9.900809 5.846868 7.722048 40 H 4.904706 7.334316 8.065370 3.682710 5.836882 41 H 6.510428 4.498882 2.587478 2.230360 3.894633 42 H 8.747233 4.499481 2.580169 5.956853 5.918912 43 H 7.236543 2.554083 4.496844 5.736533 5.077272 44 H 3.719146 2.312930 6.376098 3.345704 2.054689 45 H 3.612793 3.890825 6.708405 2.588782 2.049053 46 H 4.228109 4.800590 5.422435 2.540386 5.189297 47 H 3.536868 4.578671 6.415350 3.889746 5.936377 48 H 4.640892 3.726992 4.690209 3.248683 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789165 6.651577 0.000000 9 N 9.721726 11.942476 7.610704 0.000000 10 C 1.318245 1.356455 6.091771 10.757584 0.000000 11 C 2.203850 1.314115 5.746167 11.695593 2.078488 12 C 2.430450 3.584108 3.283108 9.918476 3.457620 13 C 3.221844 4.405796 2.963320 9.986807 4.230462 14 C 4.648973 5.823606 2.467781 10.018828 5.719008 15 C 5.703293 6.883003 3.142084 10.299133 6.731292 16 C 4.935971 6.455213 1.300119 8.868125 6.158527 17 C 6.394565 8.085759 2.300854 7.743568 7.658965 18 C 5.661602 7.580925 1.375931 6.846026 6.970901 19 C 8.792103 11.025216 6.468954 1.158634 9.884903 20 C 6.125202 8.232589 2.455164 5.380107 7.419470 21 C 7.069028 9.143601 3.722330 4.820157 8.319644 22 C 7.816421 9.966069 4.862432 3.501062 9.016402 23 C 7.734719 9.966845 5.073005 2.586768 8.902571 24 C 6.876914 9.133830 4.233119 3.505125 8.061406 25 C 6.021288 8.234981 2.855525 4.824523 7.281150 26 C 3.702402 4.172078 4.422303 11.350021 4.319120 27 C 4.082570 4.502905 5.190487 11.583483 4.515754 28 C 5.068590 4.942451 6.532407 12.913175 5.204866 29 C 5.672077 5.102357 7.190799 13.960972 5.690917 30 C 5.400599 4.801295 6.662737 13.776250 5.528815 31 C 4.468189 4.327008 5.338329 12.531551 4.866864 32 H 2.092486 2.143154 6.809881 10.745513 1.076927 33 H 3.226183 2.143895 6.093662 12.474187 3.137061 34 H 3.386231 5.292488 2.029902 8.173754 4.614618 35 H 5.083474 5.901759 3.315726 10.920563 6.032930 36 H 7.280674 8.951951 3.338923 7.695930 8.525962 37 H 7.417273 9.360905 4.060847 5.622470 8.649434 38 H 8.652850 10.755630 5.819697 3.476953 9.817743 39 H 7.105123 9.360099 4.870884 3.484914 8.220664 40 H 5.547954 7.729011 2.501249 5.639041 6.798074 41 H 3.997217 4.827247 4.948762 10.816049 4.534251 42 H 6.587803 5.791747 8.259889 14.972125 6.464751 43 H 6.157799 5.301271 7.411720 14.657558 6.202024 44 H 3.273981 3.914146 3.771808 10.651481 4.104318 45 H 2.579390 4.189951 2.672814 8.938229 3.785602 46 H 5.611705 7.032350 2.938104 9.551412 6.684047 47 H 6.658598 7.847837 3.447476 10.482966 7.723559 48 H 5.917155 6.798900 4.142324 11.246169 6.789023 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702705 2.531727 1.561680 0.000000 15 C 5.857272 3.896298 2.547962 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498936 2.477774 17 C 7.071915 4.645318 4.779244 3.903467 4.685979 18 C 6.696426 4.258335 4.247305 3.658529 4.333344 19 C 10.704261 8.841625 8.905060 8.891496 9.204071 20 C 7.523767 5.235918 5.261356 4.916231 5.447538 21 C 8.466684 6.264488 6.496410 6.126551 6.741815 22 C 9.421371 7.344405 7.562095 7.319314 7.844899 23 C 9.536817 7.549559 7.604736 7.516074 7.880239 24 C 8.707906 6.719759 6.581239 6.570250 6.810106 25 C 7.670294 5.523566 5.328728 5.212403 5.507979 26 C 3.259593 2.525763 1.516947 2.515473 3.006572 27 C 3.943418 3.625351 2.523350 3.559700 3.579290 28 C 4.531432 4.763606 3.792511 4.700380 4.584061 29 C 4.582512 5.102003 4.331937 5.070114 5.086041 30 C 3.997523 4.386580 3.831889 4.401464 4.703011 31 C 3.290447 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132792 6.640831 7.573794 33 H 1.077581 2.830805 3.658672 4.710733 5.873550 34 H 4.603839 2.599570 1.920297 2.527236 3.068568 35 H 4.668594 2.762351 2.159361 1.090497 2.156212 36 H 7.948883 5.591255 5.831104 4.937207 5.689541 37 H 8.607061 6.406929 6.778226 6.291642 7.028668 38 H 10.224492 8.199135 8.518517 8.249809 8.826493 39 H 9.038666 7.190325 6.928534 7.044335 7.142354 40 H 7.165397 5.052532 4.618480 4.582890 4.722866 41 H 4.418947 3.873272 2.715411 3.788721 3.673360 42 H 5.406031 6.148925 5.411200 6.114228 6.043615 43 H 4.481829 5.046265 4.675635 5.087272 5.452007 44 H 2.665273 1.087374 2.178347 2.673551 4.141056 45 H 3.283888 1.087797 2.157248 2.833812 4.199325 46 H 6.142456 4.161615 2.760312 2.154088 1.087939 47 H 6.760145 4.691455 3.500069 2.167306 1.088796 48 H 5.807269 4.235995 2.801835 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598854 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221483 0.000000 21 C 4.709606 3.022229 2.496052 3.710363 1.397613 22 C 5.960956 4.396482 3.763632 2.447627 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712921 1.397101 26 C 3.835454 6.193555 5.732097 10.294080 6.750919 27 C 4.835445 7.200589 6.552168 10.588691 7.394055 28 C 6.077620 8.476370 7.895284 11.935722 8.770103 29 C 6.520178 8.906950 8.515509 12.945050 9.535680 30 C 5.821419 8.120833 7.908249 12.713392 9.053193 31 C 4.491693 6.768290 6.556201 11.450783 7.717604 32 H 7.019726 8.422457 7.637391 9.956731 7.914730 33 H 5.498907 7.237807 7.041695 11.446370 8.022502 34 H 2.529527 4.276039 3.264166 7.120494 3.851954 35 H 2.116087 4.252485 4.323020 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591136 2.927953 37 H 4.814709 2.731866 2.718730 4.574226 2.152968 38 H 6.848464 5.060192 4.636395 2.663075 3.397059 39 H 6.161831 5.866958 4.619032 2.666451 3.396344 40 H 3.756427 4.016533 2.671388 4.586374 2.141196 41 H 4.860431 7.124753 6.299124 9.863628 6.960388 42 H 7.577929 9.966654 9.588024 13.970049 10.605074 43 H 6.461995 8.660894 8.591088 13.577659 9.806502 44 H 3.060617 4.679167 4.609133 9.551285 5.750791 45 H 2.612793 3.914371 3.434866 7.857999 4.297229 46 H 2.746480 4.795089 4.156555 8.493005 5.033084 47 H 2.700462 4.527345 4.398588 9.380572 5.563000 48 H 3.426835 5.714414 5.382093 10.168006 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006721 9.053889 9.029218 7.937265 6.724690 27 C 8.714700 9.636471 9.416522 8.208718 7.112202 28 C 10.091514 11.018849 10.782767 9.556895 8.479009 29 C 10.813083 11.837585 11.731426 10.566279 9.411066 30 C 10.258625 11.376339 11.430811 10.364252 9.128768 31 C 8.899553 10.035879 10.144045 9.126353 7.864617 32 H 8.766213 9.322829 9.097478 8.272126 7.647443 33 H 8.957881 10.007941 10.220201 9.410079 8.289034 34 H 5.171741 6.047486 5.879180 4.757096 3.587606 35 H 6.790272 8.055141 8.380815 7.520631 6.149029 36 H 2.920028 4.238648 5.259850 5.269691 4.275327 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139818 1.079924 41 H 8.304940 9.114514 8.760839 7.496314 6.497342 42 H 11.888735 12.904882 12.773582 11.589033 10.452534 43 H 10.959300 12.127320 12.268064 11.252486 9.987170 44 H 6.678126 7.855387 8.218794 7.485601 6.241784 45 H 5.251064 6.310041 6.565205 5.828766 4.665921 46 H 6.391701 7.365629 7.231933 6.067390 4.845289 47 H 6.770579 7.910635 8.043877 7.063522 5.760932 48 H 7.795469 8.883880 8.868128 7.746127 6.474170 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219412 5.217205 5.837721 6.421935 6.417073 33 H 3.299349 4.156635 4.572548 4.310205 3.475506 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703266 3.936444 4.873786 4.939435 4.025436 36 H 7.237580 8.269566 9.538228 9.933406 9.099124 37 H 8.289506 9.135565 10.493400 11.097890 10.419957 38 H 10.022314 10.652037 12.034725 12.820197 12.310168 39 H 8.176295 8.266917 9.568598 10.673197 10.610429 40 H 5.921107 6.188403 7.535817 8.523245 8.337649 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894344 3.393714 2.137986 1.079633 2.159456 43 H 3.399035 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168975 5.145561 5.204558 4.236074 45 H 3.446106 4.434944 5.672228 6.126196 5.453392 46 H 3.356476 3.618667 4.725453 5.487669 5.321953 47 H 3.999978 4.622960 5.535491 5.919130 5.450321 48 H 2.664988 3.048435 3.806705 4.220466 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842024 0.000000 33 H 2.878343 4.148060 0.000000 34 H 4.418748 5.252812 5.157676 0.000000 35 H 2.790452 7.032585 4.431223 3.528523 0.000000 36 H 7.750777 9.266381 8.091039 5.310263 5.194023 37 H 9.043794 9.166876 9.002307 5.702561 6.803447 38 H 10.955900 10.101533 10.795758 7.067898 8.924632 39 H 9.443337 8.329731 9.800530 5.026522 8.055897 40 H 7.130445 7.186675 7.784764 2.795180 5.600133 41 H 3.357011 5.088619 4.841905 3.145996 4.416488 42 H 3.376703 7.120436 5.082403 6.901673 5.937978 43 H 2.127785 7.110595 3.742440 6.533516 4.513867 44 H 2.948578 5.147011 2.581324 3.520629 2.464788 45 H 4.132132 4.646100 3.732571 2.361635 3.245274 46 H 4.347501 7.416410 6.336806 2.607517 3.053048 47 H 4.501472 8.586352 6.694002 3.903173 2.518049 48 H 3.199106 7.636118 5.733033 3.698606 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700330 2.456137 0.000000 39 H 6.281172 4.940366 4.283844 0.000000 40 H 4.740901 4.280255 4.940613 2.472531 0.000000 41 H 8.198206 8.838701 10.154475 7.450107 5.522669 42 H 10.988243 12.176650 13.891998 11.657943 9.545077 43 H 9.585841 11.034339 13.026404 11.553244 9.242459 44 H 5.546340 6.652825 8.645542 8.045803 5.849795 45 H 4.817960 5.401881 7.141784 6.379186 4.346129 46 H 5.810467 6.836012 8.392487 6.285608 3.953922 47 H 5.427327 6.972953 8.846541 7.466379 5.083458 48 H 6.717025 8.086100 9.876453 7.999753 5.623565 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940527 2.521894 0.000000 44 H 4.625736 6.213783 4.689128 0.000000 45 H 4.473072 7.183200 6.118078 1.769820 0.000000 46 H 3.387620 6.440848 6.183994 4.647813 4.310881 47 H 4.739934 6.824274 6.074695 4.784561 4.893267 48 H 3.332807 5.111109 4.706334 4.428248 4.766200 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116596009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718570163 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000008 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000547 -0.000001667 -0.000001479 2 9 0.000000003 -0.000000551 -0.000000590 3 9 0.000002313 0.000001724 0.000001111 4 8 0.000000644 0.000000750 -0.000000136 5 7 -0.000000986 0.000000496 0.000000862 6 7 -0.000001113 0.000000983 0.000001393 7 7 -0.000001453 0.000000932 0.000001705 8 7 0.000000219 -0.000000499 -0.000000529 9 7 -0.000001133 0.000000401 0.000001035 10 6 -0.000001369 0.000001290 0.000001759 11 6 -0.000001212 0.000000409 0.000000909 12 6 -0.000000352 0.000000058 -0.000000011 13 6 0.000000297 -0.000000010 0.000000022 14 6 0.000000781 -0.000000502 -0.000001014 15 6 0.000001613 -0.000000507 -0.000001003 16 6 0.000000187 -0.000000831 -0.000000945 17 6 -0.000000666 -0.000001633 -0.000001485 18 6 -0.000000666 -0.000000823 -0.000000909 19 6 -0.000001395 0.000000419 0.000000327 20 6 -0.000000668 -0.000000548 -0.000000371 21 6 -0.000001293 -0.000000946 -0.000000625 22 6 -0.000001295 -0.000000683 -0.000000334 23 6 -0.000000832 -0.000000098 0.000000381 24 6 -0.000000311 0.000000280 0.000000607 25 6 -0.000000143 -0.000000015 0.000000063 26 6 0.000000690 0.000000209 0.000000212 27 6 0.000001399 0.000000945 0.000000571 28 6 0.000002010 0.000001187 0.000000535 29 6 0.000001630 0.000000767 0.000000304 30 6 0.000001070 0.000000217 -0.000000093 31 6 0.000000764 -0.000000056 -0.000000219 32 1 -0.000001458 0.000001707 0.000002397 33 1 -0.000001150 0.000000217 0.000000554 34 1 0.000000249 0.000000137 0.000000661 35 1 0.000000369 -0.000000883 -0.000001063 36 1 -0.000001091 -0.000001889 -0.000001692 37 1 -0.000001776 -0.000001381 -0.000000960 38 1 -0.000001976 -0.000000905 -0.000000312 39 1 0.000000138 0.000000734 0.000000752 40 1 0.000000344 0.000000237 0.000000063 41 1 0.000001624 0.000001126 0.000000860 42 1 0.000002076 0.000001063 0.000000344 43 1 0.000000945 -0.000000011 -0.000000441 44 1 -0.000001091 -0.000000518 -0.000000318 45 1 -0.000001029 -0.000000203 0.000000211 46 1 0.000001891 -0.000000094 -0.000000576 47 1 0.000001730 -0.000000857 -0.000001530 48 1 0.000002018 -0.000000180 -0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000061 Search for a local minimum. Step number 128 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 65 66 67 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 DE= 5.64D-11 DEPred=-2.04D-12 R=-2.77D+01 Trust test=-2.77D+01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00203 0.00309 0.00342 0.00547 0.00662 Eigenvalues --- 0.00692 0.00884 0.00954 0.01478 0.01513 Eigenvalues --- 0.01606 0.01715 0.01780 0.01926 0.01988 Eigenvalues --- 0.02050 0.02129 0.02147 0.02161 0.02172 Eigenvalues --- 0.02198 0.02216 0.02232 0.02281 0.02296 Eigenvalues --- 0.02320 0.02403 0.02468 0.02538 0.02587 Eigenvalues --- 0.02907 0.03249 0.03587 0.03768 0.04497 Eigenvalues --- 0.04651 0.05007 0.05086 0.05489 0.05534 Eigenvalues --- 0.05639 0.05673 0.05755 0.05852 0.06807 Eigenvalues --- 0.07956 0.08022 0.09000 0.09331 0.11408 Eigenvalues --- 0.12768 0.13087 0.14036 0.14348 0.14659 Eigenvalues --- 0.15006 0.15187 0.15491 0.15661 0.15767 Eigenvalues --- 0.15813 0.15891 0.15974 0.16196 0.16637 Eigenvalues --- 0.17839 0.18570 0.18892 0.19483 0.20928 Eigenvalues --- 0.21400 0.21603 0.22116 0.22344 0.22794 Eigenvalues --- 0.23130 0.23300 0.24047 0.24108 0.24357 Eigenvalues --- 0.24753 0.25224 0.26274 0.26974 0.27448 Eigenvalues --- 0.27758 0.28654 0.29112 0.30164 0.31086 Eigenvalues --- 0.32738 0.33764 0.34261 0.34901 0.36114 Eigenvalues --- 0.37034 0.38319 0.38382 0.39533 0.40682 Eigenvalues --- 0.42306 0.43282 0.44022 0.44518 0.45292 Eigenvalues --- 0.45531 0.46062 0.46867 0.47130 0.47655 Eigenvalues --- 0.47851 0.48513 0.49116 0.49425 0.49892 Eigenvalues --- 0.50480 0.51069 0.51499 0.52251 0.52950 Eigenvalues --- 0.53460 0.55843 0.57359 0.59309 0.60014 Eigenvalues --- 0.60755 0.61874 0.62226 0.62644 0.64073 Eigenvalues --- 0.64637 0.65190 0.66562 0.67179 0.69119 Eigenvalues --- 0.73441 0.76496 1.35372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.54727710D-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= 2.03427708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A74 2.13702 -0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00000 0.00000 3.14250 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 -0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 0.00000 0.00000 0.00000 0.00000 1.14841 D6 -0.95341 -0.00000 0.00000 0.00000 0.00000 -0.95341 D7 -3.03070 0.00000 0.00000 -0.00000 -0.00000 -3.03070 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D11 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 0.00000 0.00000 0.00000 0.00000 -3.07211 D13 0.07871 0.00000 0.00000 0.00000 0.00000 0.07871 D14 -1.41113 0.00000 0.00000 0.00000 0.00000 -1.41113 D15 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 D16 0.68389 0.00000 0.00000 0.00000 0.00000 0.68389 D17 1.64417 0.00000 0.00000 0.00000 0.00000 1.64417 D18 -0.49341 0.00000 0.00000 0.00000 0.00000 -0.49341 D19 -2.54400 0.00000 0.00000 0.00000 0.00000 -2.54400 D20 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D28 0.01033 0.00000 0.00000 0.00000 0.00000 0.01033 D29 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.20655 -0.00000 0.00000 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-0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 -0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.656392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064255 6.675680 2 9 0 -1.752090 11.004199 3.035847 3 9 0 2.296320 9.258791 -0.100028 4 8 0 1.182294 8.323106 4.443768 5 7 0 1.088873 11.261547 5.002160 6 7 0 2.345380 11.047023 5.440354 7 7 0 2.230190 12.965964 4.247763 8 7 0 -0.469179 7.321270 6.504810 9 7 0 3.560782 4.031871 12.060176 10 6 0 2.985825 12.095755 4.963110 11 6 0 1.043377 12.403340 4.290507 12 6 0 0.041203 10.303147 5.229381 13 6 0 0.060697 9.131444 4.219258 14 6 0 -1.251245 8.299385 4.378404 15 6 0 -1.236371 7.070976 3.468125 16 6 0 -1.416652 7.872527 5.805724 17 6 0 -2.172768 7.350924 8.051043 18 6 0 -0.872588 7.022497 7.785897 19 6 0 2.813056 4.542581 11.337324 20 6 0 0.073905 6.393684 8.712179 21 6 0 -0.174362 6.353311 10.086972 22 6 0 0.717541 5.746427 10.949449 23 6 0 1.888258 5.170116 10.448210 24 6 0 2.150204 5.213602 9.076942 25 6 0 1.249508 5.820116 8.221396 26 6 0 0.169077 9.642182 2.794993 27 6 0 1.207093 9.217001 1.972982 28 6 0 1.289291 9.684020 0.674070 29 6 0 0.369480 10.570373 0.144970 30 6 0 -0.666695 11.007042 0.957907 31 6 0 -0.744669 10.537902 2.253325 32 1 0 4.037243 12.242212 5.144341 33 1 0 0.133772 12.770097 3.844088 34 1 0 1.064415 7.914942 5.314802 35 1 0 -2.087825 8.945206 4.109637 36 1 0 -2.732579 7.191851 8.956071 37 1 0 -1.064064 6.817153 10.490090 38 1 0 0.522155 5.721129 12.011686 39 1 0 3.056764 4.769710 8.691765 40 1 0 1.444453 5.849716 7.159626 41 1 0 1.945716 8.532846 2.358656 42 1 0 0.472466 10.911535 -0.874152 43 1 0 -1.409207 11.707131 0.604456 44 1 0 -0.910996 10.826171 5.183055 45 1 0 0.174126 9.901058 6.231358 46 1 0 -0.369859 6.454997 3.699078 47 1 0 -2.138627 6.477996 3.608787 48 1 0 -1.178045 7.372881 2.423918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818802 0.000000 3 F 8.625015 5.410156 0.000000 4 O 4.664164 4.216765 4.771021 0.000000 5 N 5.382787 3.464633 5.612600 2.992485 0.000000 6 N 6.163558 4.751078 5.822028 3.125008 1.347904 7 N 7.502782 4.601719 5.714087 4.763679 2.185579 8 N 2.552343 5.219533 7.417942 2.824700 4.495694 9 N 9.330556 12.580876 13.296244 9.059887 10.401641 10 C 7.340827 5.230074 5.844582 4.213706 2.072644 11 C 6.332962 3.368442 5.543902 4.085474 1.346184 12 C 3.972977 2.918726 5.880376 2.416576 1.437975 13 C 3.996033 2.862493 4.865229 1.400641 2.491469 14 C 2.840366 3.060934 5.793274 2.434532 3.826177 15 C 3.749579 3.990373 5.477057 2.893035 5.031989 16 C 1.734581 4.194294 7.112369 2.968579 4.290551 17 C 1.713660 6.218969 9.489608 5.021355 5.935231 18 C 2.539399 6.260227 8.788106 4.133273 5.437469 19 C 8.174919 11.467675 12.382353 8.029499 9.394233 20 C 3.976434 7.537363 9.529058 4.813577 6.204071 21 C 4.692615 8.592924 10.877548 6.129139 7.179266 22 C 6.063023 9.816737 11.701289 7.012784 8.119402 23 C 6.751546 10.110973 11.320296 6.818581 8.209995 24 C 6.280716 9.233294 10.030038 5.663229 7.369390 25 C 4.968436 7.923019 9.064568 4.532102 6.324434 26 C 5.196109 2.367274 3.612934 2.342014 2.887898 27 C 6.352442 3.616700 2.342121 2.627632 3.656510 28 C 7.499004 4.070732 1.339461 4.009260 4.610978 29 C 7.723537 3.611985 2.343712 4.918388 4.958582 30 C 6.809034 2.344340 3.599314 4.772159 4.416194 31 C 5.508466 1.358187 4.052408 3.662862 3.382548 32 H 8.245914 6.284488 6.279730 4.899074 3.110434 33 H 6.276704 2.707051 5.706306 4.608117 2.128161 34 H 4.198876 4.761286 5.713484 0.969119 3.361266 35 H 2.833448 2.346315 6.086078 3.345493 4.031555 36 H 2.447653 7.109459 10.562907 6.080037 6.841004 37 H 4.415206 8.577323 11.375605 6.623596 7.382761 38 H 6.760815 10.660615 12.741912 8.029910 8.952702 39 H 7.103611 9.694500 9.900795 5.846857 7.722029 40 H 4.904706 7.334311 8.065360 3.682698 5.836867 41 H 6.510434 4.498883 2.587478 2.230359 3.894625 42 H 8.747243 4.499481 2.580169 5.956853 5.918911 43 H 7.236554 2.554084 4.496843 5.736534 5.077277 44 H 3.719162 2.312928 6.376090 3.345705 2.054690 45 H 3.612797 3.890825 6.708402 2.588786 2.049053 46 H 4.228099 4.800591 5.422451 2.540389 5.189302 47 H 3.536860 4.578666 6.415363 3.889748 5.936380 48 H 4.640890 3.726990 4.690221 3.248680 5.187290 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789159 6.651573 0.000000 9 N 9.721707 11.942456 7.610704 0.000000 10 C 1.318245 1.356455 6.091765 10.757561 0.000000 11 C 2.203850 1.314115 5.746164 11.695579 2.078488 12 C 2.430451 3.584108 3.283108 9.918472 3.457621 13 C 3.221846 4.405798 2.963317 9.986802 4.230464 14 C 4.648975 5.823608 2.467781 10.018827 5.719009 15 C 5.703296 6.883006 3.142084 10.299134 6.731294 16 C 4.935970 6.455215 1.300119 8.868126 6.158527 17 C 6.394569 8.085768 2.300854 7.743568 7.658971 18 C 5.661599 7.580925 1.375931 6.846026 6.970898 19 C 8.792084 11.025197 6.468954 1.158634 9.884881 20 C 6.125194 8.232584 2.455164 5.380107 7.419461 21 C 7.069024 9.143599 3.722330 4.820157 8.319640 22 C 7.816412 9.966063 4.862432 3.501061 9.016392 23 C 7.734702 9.966830 5.073005 2.586768 8.902553 24 C 6.876893 9.133809 4.233119 3.505125 8.061383 25 C 6.021270 8.234965 2.855524 4.824524 7.281131 26 C 3.702405 4.172080 4.422301 11.350016 4.319122 27 C 4.082566 4.502897 5.190487 11.583475 4.515748 28 C 5.068586 4.942442 6.532407 12.913166 5.204859 29 C 5.672078 5.102353 7.190799 13.960964 5.690916 30 C 5.400604 4.801299 6.662737 13.776245 5.528820 31 C 4.468195 4.327015 5.338328 12.531547 4.866871 32 H 2.092486 2.143154 6.809874 10.745486 1.076928 33 H 3.226183 2.143895 6.093661 12.474176 3.137061 34 H 3.386231 5.292487 2.029897 8.173748 4.614617 35 H 5.083477 5.901764 3.315725 10.920562 6.032934 36 H 7.280679 8.951962 3.338923 7.695929 8.525970 37 H 7.417274 9.360910 4.060847 5.622469 8.649437 38 H 8.652844 10.755627 5.819697 3.476952 9.817736 39 H 7.105097 9.360073 4.870884 3.484915 8.220635 40 H 5.547933 7.728991 2.501248 5.639042 6.798052 41 H 3.997210 4.827234 4.948761 10.816039 4.534240 42 H 6.587803 5.791743 8.259890 14.972117 6.464749 43 H 6.157806 5.301279 7.411721 14.657554 6.202032 44 H 3.273982 3.914146 3.771812 10.651482 4.104319 45 H 2.579392 4.189951 2.672812 8.938227 3.785604 46 H 5.611709 7.032354 2.938100 9.551410 6.684052 47 H 6.658601 7.847839 3.447480 10.482974 7.723562 48 H 5.917156 6.798901 4.142323 11.246167 6.789024 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417022 1.547132 0.000000 14 C 4.702708 2.531728 1.561679 0.000000 15 C 5.857275 3.896300 2.547963 1.528993 0.000000 16 C 5.373629 2.892305 2.506852 1.498936 2.477772 17 C 7.071925 4.645327 4.779246 3.903468 4.685974 18 C 6.696428 4.258339 4.247304 3.658529 4.333341 19 C 10.704248 8.841621 8.905055 8.891496 9.204071 20 C 7.523764 5.235919 5.261354 4.916231 5.447536 21 C 8.466685 6.264492 6.496410 6.126552 6.741813 22 C 9.421368 7.344406 7.562093 7.319314 7.844897 23 C 9.536806 7.549556 7.604732 7.516074 7.880239 24 C 8.707890 6.719752 6.581232 6.570249 6.810107 25 C 7.670282 5.523561 5.328722 5.212402 5.507979 26 C 3.259594 2.525761 1.516948 2.515474 3.006575 27 C 3.943410 3.625348 2.523351 3.559705 3.579300 28 C 4.531422 4.763601 3.792511 4.700386 4.584071 29 C 4.582508 5.102000 4.331938 5.070118 5.086049 30 C 3.997526 4.386579 3.831890 4.401466 4.703014 31 C 3.290453 3.087008 2.547869 3.127865 3.706358 32 H 3.117407 4.442469 5.132793 6.640832 7.573796 33 H 1.077581 2.830803 3.658673 4.710736 5.873553 34 H 4.603839 2.599573 1.920298 2.527236 3.068569 35 H 4.668600 2.762352 2.159363 1.090497 2.156212 36 H 7.948896 5.591266 5.831107 4.937208 5.689535 37 H 8.607069 6.406937 6.778228 6.291643 7.028664 38 H 10.224492 8.199138 8.518517 8.249810 8.826491 39 H 9.038646 7.190316 6.928525 7.044334 7.142356 40 H 7.165381 5.052524 4.618472 4.582888 4.722867 41 H 4.418936 3.873267 2.715411 3.788726 3.673372 42 H 5.406026 6.148921 5.411201 6.114233 6.043623 43 H 4.481835 5.046265 4.675636 5.087274 5.452009 44 H 2.665273 1.087374 2.178346 2.673551 4.141056 45 H 3.283887 1.087797 2.157248 2.833810 4.199325 46 H 6.142460 4.161618 2.760315 2.154088 1.087939 47 H 6.760147 4.691456 3.500070 2.167306 1.088796 48 H 5.807270 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598854 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221483 0.000000 21 C 4.709606 3.022229 2.496052 3.710363 1.397613 22 C 5.960956 4.396483 3.763632 2.447626 2.416317 23 C 6.306991 5.195601 4.259284 1.428137 2.793349 24 C 5.522066 4.930386 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712921 1.397101 26 C 3.835455 6.193558 5.732097 10.294075 6.750918 27 C 4.835448 7.200592 6.552168 10.588683 7.394052 28 C 6.077623 8.476374 7.895284 11.935713 8.770101 29 C 6.520182 8.906956 8.515510 12.945042 9.535678 30 C 5.821422 8.120840 7.908252 12.713387 9.053193 31 C 4.491695 6.768296 6.556203 11.450778 7.717604 32 H 7.019725 8.422461 7.637387 9.956705 7.914720 33 H 5.498911 7.237820 7.041699 11.446360 8.022502 34 H 2.529525 4.276037 3.264162 7.120487 3.851949 35 H 2.116087 4.252485 4.323019 9.779631 5.689177 36 H 3.481332 1.075997 2.203986 6.591135 2.927953 37 H 4.814709 2.731866 2.718730 4.574226 2.152968 38 H 6.848464 5.060192 4.636396 2.663075 3.397059 39 H 6.161831 5.866959 4.619032 2.666451 3.396345 40 H 3.756426 4.016533 2.671387 4.586375 2.141196 41 H 4.860434 7.124754 6.299122 9.863618 6.960384 42 H 7.577933 9.966660 9.588025 13.970042 10.605072 43 H 6.461999 8.660902 8.591091 13.577655 9.806503 44 H 3.060623 4.679184 4.609142 9.551287 5.750798 45 H 2.612792 3.914378 3.434868 7.857997 4.297230 46 H 2.746475 4.795077 4.156547 8.493002 5.033078 47 H 2.700462 4.527339 4.398588 9.380580 5.563004 48 H 3.426834 5.714410 5.382090 10.168003 6.486018 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382415 0.000000 26 C 8.006721 9.053887 9.029213 7.937258 6.724684 27 C 8.714698 9.636467 9.416515 8.208709 7.112194 28 C 10.091513 11.018845 10.782760 9.556886 8.479002 29 C 10.813083 11.837582 11.731420 10.566271 9.411060 30 C 10.258627 11.376339 11.430807 10.364246 9.128763 31 C 8.899555 10.035879 10.144042 9.126347 7.864613 32 H 8.766206 9.322817 9.097456 8.272098 7.647421 33 H 8.957884 10.007941 10.220194 9.410067 8.289025 34 H 5.171737 6.047481 5.879173 4.757087 3.587596 35 H 6.790271 8.055140 8.380814 7.520629 6.149028 36 H 2.920027 4.238648 5.259850 5.269692 4.275327 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304937 9.114509 8.760830 7.496303 6.497333 42 H 11.888735 12.904880 12.773576 11.589025 10.452528 43 H 10.959303 12.127321 12.268062 11.252481 9.987166 44 H 6.678136 7.855394 8.218797 7.485601 6.241785 45 H 5.251068 6.310043 6.565204 5.828763 4.665918 46 H 6.391694 7.365622 7.231929 6.067388 4.845285 47 H 6.770580 7.910639 8.043883 7.063531 5.760940 48 H 7.795466 8.883877 8.868126 7.746125 6.474168 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219415 5.217199 5.837714 6.421934 6.417079 33 H 3.299348 4.156627 4.572538 4.310199 3.475507 34 H 3.183461 3.589356 4.971579 5.853324 5.616080 35 H 2.703271 3.936451 4.873795 4.939443 4.025442 36 H 7.237584 8.269570 9.538233 9.933412 9.099132 37 H 8.289509 9.135566 10.493401 11.097893 10.419962 38 H 10.022313 10.652035 12.034723 12.820196 12.310170 39 H 8.176285 8.266906 9.568586 10.673185 10.610421 40 H 5.921098 6.188394 7.535808 8.523236 8.337642 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875974 4.168969 5.145553 5.204551 4.236069 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356483 3.618681 4.725468 5.487679 5.321959 47 H 3.999979 4.622969 5.535502 5.919137 5.450322 48 H 2.664989 3.048443 3.806715 4.220473 3.951936 31 32 33 34 35 31 C 0.000000 32 H 5.842031 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418750 5.252811 5.157676 0.000000 35 H 2.790456 7.032589 4.431230 3.528524 0.000000 36 H 7.750784 9.266386 8.091055 5.310261 5.194024 37 H 9.043799 9.166877 9.002317 5.702559 6.803446 38 H 10.955901 10.101524 10.795761 7.067894 8.924631 39 H 9.443329 8.329696 9.800513 5.026512 8.055896 40 H 7.130437 7.186650 7.784751 2.795168 5.600131 41 H 3.357011 5.088607 4.841895 3.145997 4.416495 42 H 3.376704 7.120434 5.082396 6.901675 5.937987 43 H 2.127786 7.110603 3.742445 6.533518 4.513872 44 H 2.948574 5.147012 2.581322 3.520633 2.464788 45 H 4.132131 4.646103 3.732569 2.361641 3.245269 46 H 4.347506 7.416414 6.336810 2.607518 3.053049 47 H 4.501471 8.586354 6.694005 3.903176 2.518047 48 H 3.199106 7.636119 5.733035 3.698604 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281172 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472532 0.000000 41 H 8.198207 8.838700 10.154471 7.450093 5.522659 42 H 10.988250 12.176653 13.891998 11.657932 9.545069 43 H 9.585851 11.034345 13.026407 11.553237 9.242453 44 H 5.546358 6.652839 8.645552 8.045799 5.849792 45 H 4.817967 5.401888 7.141787 6.379180 4.346123 46 H 5.810454 6.836003 8.392480 6.285608 3.953920 47 H 5.427321 6.972951 8.846543 7.466391 5.083468 48 H 6.717021 8.086097 9.876450 7.999751 5.623562 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625730 6.213776 4.689123 0.000000 45 H 4.473071 7.183198 6.118077 1.769819 0.000000 46 H 3.387636 6.440860 6.183999 4.647815 4.310882 47 H 4.739947 6.824281 6.074694 4.784561 4.893267 48 H 3.332816 5.111118 4.706337 4.428246 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395149 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114558181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716532412 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000010 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000341 -0.000001784 -0.000001567 2 9 0.000000313 -0.000000757 -0.000000879 3 9 0.000002639 0.000001657 0.000000911 4 8 0.000000515 0.000000480 0.000000545 5 7 -0.000001178 0.000000377 0.000000622 6 7 -0.000001363 0.000000869 0.000001269 7 7 -0.000001319 0.000001129 0.000001625 8 7 -0.000000032 -0.000000617 -0.000000211 9 7 -0.000001107 0.000000437 0.000001004 10 6 -0.000001266 0.000001165 0.000001841 11 6 -0.000001430 0.000000240 0.000000957 12 6 -0.000000537 -0.000000096 0.000000232 13 6 0.000000581 0.000000423 -0.000000214 14 6 0.000000655 -0.000000600 -0.000000812 15 6 0.000001552 -0.000000343 -0.000001011 16 6 0.000000185 -0.000000868 -0.000000797 17 6 -0.000000397 -0.000001515 -0.000001318 18 6 -0.000000782 -0.000000840 -0.000000901 19 6 -0.000001414 0.000000331 0.000000385 20 6 -0.000000678 -0.000000579 -0.000000432 21 6 -0.000001176 -0.000000966 -0.000000647 22 6 -0.000001409 -0.000000627 -0.000000359 23 6 -0.000000949 0.000000014 0.000000292 24 6 -0.000000390 0.000000273 0.000000500 25 6 -0.000000228 -0.000000038 0.000000136 26 6 0.000000713 0.000000368 0.000000100 27 6 0.000001286 0.000000818 0.000000913 28 6 0.000001792 0.000000994 0.000000609 29 6 0.000001580 0.000001048 0.000000161 30 6 0.000000911 0.000000232 0.000000231 31 6 0.000000583 0.000000083 -0.000000100 32 1 -0.000001524 0.000001770 0.000002434 33 1 -0.000001094 0.000000158 0.000000527 34 1 0.000000249 0.000000575 -0.000000076 35 1 0.000000526 -0.000000810 -0.000001236 36 1 -0.000001043 -0.000001862 -0.000001897 37 1 -0.000001618 -0.000001435 -0.000000950 38 1 -0.000001964 -0.000000866 -0.000000393 39 1 0.000000074 0.000000757 0.000000759 40 1 0.000000422 0.000000230 0.000000234 41 1 0.000001566 0.000001156 0.000000778 42 1 0.000002081 0.000000967 0.000000402 43 1 0.000001005 -0.000000101 -0.000000363 44 1 -0.000000785 -0.000000517 -0.000000267 45 1 -0.000000986 -0.000000234 0.000000207 46 1 0.000001786 -0.000000036 -0.000000683 47 1 0.000001962 -0.000000773 -0.000001560 48 1 0.000002036 -0.000000285 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002639 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000112 Search for a local minimum. Step number 129 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 DE= -3.32D-11 DEPred=-4.66D-12 R= 7.13D+00 Trust test= 7.13D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00214 0.00342 0.00410 0.00675 0.00718 Eigenvalues --- 0.00862 0.00971 0.01211 0.01501 0.01578 Eigenvalues --- 0.01623 0.01796 0.01919 0.02031 0.02061 Eigenvalues --- 0.02109 0.02135 0.02143 0.02159 0.02190 Eigenvalues --- 0.02225 0.02233 0.02266 0.02294 0.02321 Eigenvalues --- 0.02364 0.02428 0.02458 0.02621 0.02680 Eigenvalues --- 0.02887 0.03624 0.03764 0.04526 0.04585 Eigenvalues --- 0.04717 0.05104 0.05172 0.05533 0.05634 Eigenvalues --- 0.05649 0.05710 0.06078 0.06293 0.06971 Eigenvalues --- 0.07836 0.08465 0.09009 0.09329 0.11670 Eigenvalues --- 0.13063 0.13728 0.14120 0.14390 0.14662 Eigenvalues --- 0.14929 0.15302 0.15600 0.15645 0.15803 Eigenvalues --- 0.15819 0.15911 0.15995 0.16358 0.17100 Eigenvalues --- 0.18002 0.18424 0.19239 0.20604 0.20893 Eigenvalues --- 0.21325 0.21914 0.22103 0.22614 0.22756 Eigenvalues --- 0.23119 0.23282 0.23965 0.24033 0.24518 Eigenvalues --- 0.24722 0.25193 0.26644 0.27228 0.27744 Eigenvalues --- 0.27939 0.29087 0.29300 0.30532 0.31842 Eigenvalues --- 0.32963 0.34279 0.35180 0.35764 0.36282 Eigenvalues --- 0.37927 0.38447 0.38624 0.39051 0.40946 Eigenvalues --- 0.42295 0.43499 0.44444 0.45226 0.45707 Eigenvalues --- 0.45889 0.46576 0.46736 0.47241 0.47826 Eigenvalues --- 0.47935 0.48618 0.49038 0.49559 0.50018 Eigenvalues --- 0.50584 0.51086 0.51686 0.52376 0.53104 Eigenvalues --- 0.54262 0.54926 0.56961 0.58475 0.60313 Eigenvalues --- 0.60390 0.60905 0.62226 0.62915 0.63909 Eigenvalues --- 0.64620 0.65651 0.67258 0.67787 0.70519 Eigenvalues --- 0.73666 0.76344 1.35504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-8.51403899D-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= 2.14390585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.043521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064253 6.675677 2 9 0 -1.752085 11.004202 3.035854 3 9 0 2.296311 9.258786 -0.100035 4 8 0 1.182299 8.323106 4.443766 5 7 0 1.088872 11.261549 5.002159 6 7 0 2.345382 11.047027 5.440346 7 7 0 2.230181 12.965971 4.247762 8 7 0 -0.469176 7.321269 6.504810 9 7 0 3.560774 4.031867 12.060182 10 6 0 2.985822 12.095762 4.963103 11 6 0 1.043369 12.403344 4.290510 12 6 0 0.041208 10.303144 5.229384 13 6 0 0.060702 9.131444 4.219258 14 6 0 -1.251240 8.299385 4.378403 15 6 0 -1.236365 7.070977 3.468121 16 6 0 -1.416648 7.872525 5.805723 17 6 0 -2.172766 7.350924 8.051041 18 6 0 -0.872586 7.022496 7.785897 19 6 0 2.813049 4.542577 11.337329 20 6 0 0.073906 6.393683 8.712180 21 6 0 -0.174362 6.353315 10.086972 22 6 0 0.717540 5.746430 10.949451 23 6 0 1.888254 5.170114 10.448215 24 6 0 2.150200 5.213595 9.076946 25 6 0 1.249506 5.820109 8.221399 26 6 0 0.169080 9.642184 2.794994 27 6 0 1.207091 9.216998 1.972979 28 6 0 1.289285 9.684017 0.674066 29 6 0 0.369476 10.570373 0.144970 30 6 0 -0.666695 11.007046 0.957911 31 6 0 -0.744667 10.537905 2.253328 32 1 0 4.037240 12.242222 5.144330 33 1 0 0.133762 12.770100 3.844097 34 1 0 1.064420 7.914942 5.314798 35 1 0 -2.087819 8.945207 4.109636 36 1 0 -2.732578 7.191851 8.956069 37 1 0 -1.064062 6.817161 10.490090 38 1 0 0.522153 5.721136 12.011689 39 1 0 3.056758 4.769698 8.691770 40 1 0 1.444452 5.849706 7.159629 41 1 0 1.945714 8.532841 2.358650 42 1 0 0.472459 10.911535 -0.874152 43 1 0 -1.409207 11.707136 0.604463 44 1 0 -0.910993 10.826165 5.183064 45 1 0 0.174137 9.901054 6.231359 46 1 0 -0.369854 6.454998 3.699072 47 1 0 -2.138621 6.477997 3.608782 48 1 0 -1.178039 7.372884 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818799 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664165 4.216764 4.771022 0.000000 5 N 5.382785 3.464624 5.612606 2.992487 0.000000 6 N 6.163561 4.751069 5.822030 3.125009 1.347904 7 N 7.502778 4.601706 5.714100 4.763682 2.185579 8 N 2.552343 5.219531 7.417943 2.824703 4.495696 9 N 9.330555 12.580875 13.296256 9.059894 10.401648 10 C 7.340827 5.230062 5.844589 4.213708 2.072644 11 C 6.332957 3.368430 5.543915 4.085478 1.346184 12 C 3.972975 2.918724 5.880381 2.416575 1.437975 13 C 3.996032 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793270 2.434532 3.826175 15 C 3.749580 3.990373 5.477047 2.893034 5.031987 16 C 1.734580 4.194292 7.112366 2.968581 4.290551 17 C 1.713660 6.218964 9.489606 5.021357 5.935230 18 C 2.539399 6.260224 8.788107 4.133276 5.437470 19 C 8.174918 11.467674 12.382364 8.029506 9.394240 20 C 3.976433 7.537360 9.529062 4.813581 6.204073 21 C 4.692614 8.592918 10.877551 6.129142 7.179265 22 C 6.063022 9.816732 11.701295 7.012788 8.119403 23 C 6.751544 10.110971 11.320305 6.818587 8.210001 24 C 6.280715 9.233296 10.030049 5.663237 7.369400 25 C 4.968435 7.923020 9.064577 4.532110 6.324442 26 C 5.196107 2.367273 3.612935 2.342014 2.887896 27 C 6.352438 3.616700 2.342122 2.627631 3.656514 28 C 7.498999 4.070732 1.339461 4.009259 4.610982 29 C 7.723533 3.611985 2.343712 4.918388 4.958582 30 C 6.809030 2.344339 3.599315 4.772158 4.416190 31 C 5.508463 1.358186 4.052408 3.662861 3.382543 32 H 8.245916 6.284476 6.279736 4.899076 3.110434 33 H 6.276696 2.707041 5.706323 4.608122 2.128161 34 H 4.198878 4.761283 5.713483 0.969119 3.361268 35 H 2.833448 2.346313 6.086071 3.345492 4.031551 36 H 2.447652 7.109454 10.562905 6.080039 6.841003 37 H 4.415205 8.577314 11.375605 6.623597 7.382757 38 H 6.760813 10.660607 12.741917 8.029912 8.952701 39 H 7.103610 9.694504 9.900809 5.846866 7.722042 40 H 4.904707 7.334316 8.065370 3.682708 5.836879 41 H 6.510431 4.498882 2.587479 2.230359 3.894632 42 H 8.747237 4.499481 2.580169 5.956852 5.918911 43 H 7.236548 2.554084 4.496844 5.736533 5.077271 44 H 3.719155 2.312929 6.376097 3.345704 2.054689 45 H 3.612802 3.890825 6.708404 2.588783 2.049053 46 H 4.228101 4.800591 5.422442 2.540389 5.189301 47 H 3.536861 4.578666 6.415351 3.889747 5.936378 48 H 4.640890 3.726992 4.690209 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789164 6.651575 0.000000 9 N 9.721721 11.942470 7.610704 0.000000 10 C 1.318245 1.356455 6.091769 10.757579 0.000000 11 C 2.203851 1.314115 5.746164 11.695587 2.078488 12 C 2.430450 3.584108 3.283106 9.918471 3.457620 13 C 3.221844 4.405797 2.963318 9.986806 4.230462 14 C 4.648974 5.823606 2.467782 10.018829 5.719008 15 C 5.703294 6.883003 3.142087 10.299139 6.731292 16 C 4.935973 6.455214 1.300119 8.868125 6.158529 17 C 6.394573 8.085767 2.300854 7.743567 7.658974 18 C 5.661605 7.580927 1.375931 6.846025 6.970904 19 C 8.792098 11.025210 6.468954 1.158634 9.884898 20 C 6.125203 8.232588 2.455164 5.380106 7.419470 21 C 7.069030 9.143600 3.722329 4.820157 8.319645 22 C 7.816421 9.966067 4.862432 3.501061 9.016401 23 C 7.734715 9.966841 5.073005 2.586768 8.902567 24 C 6.876909 9.133824 4.233119 3.505125 8.061401 25 C 6.021284 8.234977 2.855525 4.824523 7.281147 26 C 3.702400 4.172078 4.422302 11.350020 4.319118 27 C 4.082566 4.502904 5.190487 11.583483 4.515750 28 C 5.068585 4.942449 6.532407 12.913175 5.204861 29 C 5.672073 5.102354 7.190799 13.960972 5.690912 30 C 5.400596 4.801292 6.662737 13.776249 5.528811 31 C 4.468186 4.327007 5.338328 12.531550 4.866861 32 H 2.092486 2.143154 6.809880 10.745509 1.076927 33 H 3.226183 2.143895 6.093660 12.474181 3.137061 34 H 3.386234 5.292491 2.029900 8.173754 4.614621 35 H 5.083474 5.901758 3.315726 10.920562 6.032929 36 H 7.280684 8.951960 3.338923 7.695927 8.525973 37 H 7.417276 9.360906 4.060846 5.622469 8.649438 38 H 8.652850 10.755628 5.819696 3.476952 9.817743 39 H 7.105116 9.360092 4.870885 3.484914 8.220657 40 H 5.547950 7.729008 2.501251 5.639041 6.798070 41 H 3.997213 4.827246 4.948762 10.816049 4.534248 42 H 6.587798 5.791744 8.259889 14.972125 6.464745 43 H 6.157796 5.301268 7.411720 14.657557 6.202020 44 H 3.273981 3.914145 3.771805 10.651476 4.104318 45 H 2.579391 4.189951 2.672811 8.938223 3.785603 46 H 5.611708 7.032355 2.938104 9.551416 6.684052 47 H 6.658599 7.847836 3.447483 10.482978 7.723560 48 H 5.917152 6.798897 4.142326 11.246173 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506853 1.498937 2.477774 17 C 7.071921 4.645324 4.779246 3.903468 4.685976 18 C 6.696427 4.258336 4.247305 3.658530 4.333344 19 C 10.704256 8.841620 8.905058 8.891497 9.204076 20 C 7.523765 5.235917 5.261355 4.916232 5.447540 21 C 8.466682 6.264487 6.496409 6.126551 6.741816 22 C 9.421367 7.344402 7.562094 7.319314 7.844901 23 C 9.536811 7.549555 7.604734 7.516075 7.880243 24 C 8.707901 6.719754 6.581237 6.570252 6.810111 25 C 7.670291 5.523563 5.328727 5.212405 5.507983 26 C 3.259594 2.525762 1.516947 2.515473 3.006572 27 C 3.943418 3.625351 2.523350 3.559701 3.579292 28 C 4.531432 4.763605 3.792511 4.700381 4.584063 29 C 4.582511 5.102003 4.331937 5.070114 5.086042 30 C 3.997522 4.386580 3.831889 4.401464 4.703011 31 C 3.290447 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442468 5.132791 6.640830 7.573794 33 H 1.077581 2.830805 3.658674 4.710733 5.873551 34 H 4.603842 2.599571 1.920296 2.527235 3.068568 35 H 4.668593 2.762351 2.159361 1.090497 2.156212 36 H 7.948891 5.591262 5.831107 4.937208 5.689538 37 H 8.607061 6.406929 6.778225 6.291641 7.028667 38 H 10.224489 8.199132 8.518516 8.249809 8.826495 39 H 9.038660 7.190320 6.928532 7.044337 7.142360 40 H 7.165394 5.052529 4.618479 4.582892 4.722871 41 H 4.418948 3.873271 2.715411 3.788723 3.673363 42 H 5.406030 6.148924 5.411200 6.114229 6.043616 43 H 4.481827 5.046265 4.675635 5.087273 5.452007 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142460 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691455 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835455 6.193557 5.732097 10.294079 6.750919 27 C 4.835446 7.200591 6.552168 10.588691 7.394054 28 C 6.077621 8.476372 7.895284 11.935721 8.770103 29 C 6.520179 8.906953 8.515510 12.945049 9.535679 30 C 5.821420 8.120836 7.908250 12.713391 9.053192 31 C 4.491694 6.768293 6.556201 11.450781 7.717603 32 H 7.019728 8.422466 7.637395 9.956727 7.914731 33 H 5.498907 7.237812 7.041695 11.446364 8.022500 34 H 2.529527 4.276040 3.264166 7.120493 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586374 2.141196 41 H 4.860432 7.124754 6.299124 9.863628 6.960388 42 H 7.577930 9.966656 9.588024 13.970049 10.605073 43 H 6.461996 8.660897 8.591088 13.577657 9.806502 44 H 3.060617 4.679174 4.609133 9.551280 5.750789 45 H 2.612794 3.914379 3.434867 7.857993 4.297228 46 H 2.746477 4.795081 4.156552 8.493009 5.033083 47 H 2.700463 4.527343 4.398592 9.380583 5.563008 48 H 3.426835 5.714413 5.382093 10.168008 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006720 9.053888 9.029217 7.937264 6.724689 27 C 8.714699 9.636470 9.416521 8.208717 7.112201 28 C 10.091513 11.018848 10.782767 9.556895 8.479009 29 C 10.813082 11.837584 11.731425 10.566279 9.411066 30 C 10.258624 11.376338 11.430809 10.364251 9.128767 31 C 8.899552 10.035877 10.144043 9.126351 7.864616 32 H 8.766215 9.322829 9.097475 8.272121 7.647440 33 H 8.957878 10.007937 10.220196 9.410075 8.289031 34 H 5.171741 6.047485 5.879179 4.757094 3.587604 35 H 6.790270 8.055140 8.380815 7.520631 6.149029 36 H 2.920026 4.238646 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114514 8.760838 7.496313 6.497341 42 H 11.888734 12.904881 12.773581 11.589033 10.452534 43 H 10.959299 12.127318 12.268062 11.252485 9.987169 44 H 6.678124 7.855383 8.218790 7.485597 6.241781 45 H 5.251063 6.310038 6.565200 5.828761 4.665917 46 H 6.391699 7.365629 7.231936 6.067394 4.845291 47 H 6.770585 7.910643 8.043887 7.063534 5.760943 48 H 7.795469 8.883881 8.868130 7.746130 6.474172 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219410 5.217201 5.837715 6.421928 6.417068 33 H 3.299352 4.156639 4.572552 4.310208 3.475509 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936446 4.873788 4.939437 4.025437 36 H 7.237582 8.269568 9.538231 9.933409 9.099127 37 H 8.289505 9.135564 10.493399 11.097889 10.419956 38 H 10.022312 10.652037 12.034725 12.820196 12.310167 39 H 8.176294 8.266916 9.568598 10.673196 10.610428 40 H 5.921106 6.188403 7.535817 8.523245 8.337649 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168974 5.145560 5.204557 4.236073 45 H 3.446106 4.434944 5.672227 6.126196 5.453391 46 H 3.356481 3.618674 4.725460 5.487674 5.321957 47 H 3.999976 4.622961 5.535491 5.919129 5.450318 48 H 2.664986 3.048434 3.806704 4.220465 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842021 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252815 5.157679 0.000000 35 H 2.790453 7.032584 4.431223 3.528523 0.000000 36 H 7.750781 9.266392 8.091046 5.310264 5.194024 37 H 9.043793 9.166881 9.002305 5.702561 6.803444 38 H 10.955898 10.101535 10.795754 7.067898 8.924630 39 H 9.443335 8.329723 9.800525 5.026520 8.055898 40 H 7.130444 7.186671 7.784761 2.795178 5.600135 41 H 3.357011 5.088614 4.841909 3.145996 4.416490 42 H 3.376704 7.120429 5.082406 6.901673 5.937981 43 H 2.127786 7.110590 3.742442 6.533516 4.513868 44 H 2.948577 5.147011 2.581323 3.520630 2.464786 45 H 4.132132 4.646102 3.732570 2.361637 3.245273 46 H 4.347505 7.416414 6.336811 2.607518 3.053049 47 H 4.501468 8.586352 6.694001 3.903175 2.518047 48 H 3.199105 7.636114 5.733034 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838700 10.154475 7.450106 5.522669 42 H 10.988246 12.176649 13.891998 11.657943 9.545078 43 H 9.585845 11.034338 13.026402 11.553243 9.242459 44 H 5.546348 6.652824 8.645539 8.045798 5.849792 45 H 4.817968 5.401881 7.141781 6.379180 4.346125 46 H 5.810459 6.836008 8.392486 6.285613 3.953926 47 H 5.427325 6.972956 8.846548 7.466393 5.083471 48 H 6.717023 8.086099 9.876454 7.999756 5.623568 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213782 4.689127 0.000000 45 H 4.473071 7.183200 6.118078 1.769820 0.000000 46 H 3.387627 6.440854 6.183997 4.647813 4.310882 47 H 4.739937 6.824272 6.074691 4.784558 4.893269 48 H 3.332806 5.111109 4.706334 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115701083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717675268 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000389 -0.000001632 -0.000001704 2 9 0.000000044 -0.000000561 -0.000000648 3 9 0.000002337 0.000001746 0.000001132 4 8 0.000000574 0.000000542 0.000000367 5 7 -0.000001076 0.000000412 0.000000761 6 7 -0.000001083 0.000000927 0.000001403 7 7 -0.000001485 0.000001013 0.000001579 8 7 -0.000000025 -0.000000482 -0.000000697 9 7 -0.000001258 0.000000492 0.000000890 10 6 -0.000001339 0.000001305 0.000001821 11 6 -0.000001072 0.000000540 0.000000959 12 6 -0.000000759 -0.000000125 0.000000114 13 6 0.000000313 0.000000062 -0.000000012 14 6 0.000000642 -0.000000551 -0.000000765 15 6 0.000001650 -0.000000427 -0.000000980 16 6 0.000000156 -0.000000814 -0.000000998 17 6 -0.000000797 -0.000001507 -0.000001442 18 6 -0.000000437 -0.000000899 -0.000000810 19 6 -0.000001106 0.000000251 0.000000603 20 6 -0.000000615 -0.000000597 -0.000000505 21 6 -0.000001335 -0.000000927 -0.000000507 22 6 -0.000001353 -0.000000703 -0.000000197 23 6 -0.000000933 -0.000000069 0.000000276 24 6 -0.000000309 0.000000280 0.000000457 25 6 -0.000000080 -0.000000040 0.000000058 26 6 0.000000818 0.000000297 0.000000108 27 6 0.000001381 0.000000952 0.000000478 28 6 0.000001885 0.000001180 0.000000616 29 6 0.000001724 0.000000761 0.000000353 30 6 0.000001124 0.000000211 -0.000000172 31 6 0.000000697 -0.000000047 -0.000000219 32 1 -0.000001491 0.000001724 0.000002389 33 1 -0.000001105 0.000000130 0.000000542 34 1 0.000000368 0.000000323 0.000000316 35 1 0.000000471 -0.000000904 -0.000001123 36 1 -0.000001138 -0.000001921 -0.000001668 37 1 -0.000001751 -0.000001363 -0.000000938 38 1 -0.000001967 -0.000000896 -0.000000326 39 1 0.000000115 0.000000748 0.000000779 40 1 0.000000365 0.000000254 0.000000121 41 1 0.000001541 0.000001189 0.000000812 42 1 0.000002043 0.000001027 0.000000425 43 1 0.000000929 -0.000000037 -0.000000400 44 1 -0.000000905 -0.000000536 -0.000000269 45 1 -0.000000998 -0.000000178 0.000000131 46 1 0.000001812 -0.000000063 -0.000000649 47 1 0.000001808 -0.000000868 -0.000001532 48 1 0.000002009 -0.000000220 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000027 Search for a local minimum. Step number 130 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 48 50 54 55 56 58 59 60 61 62 64 65 67 69 70 71 72 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 93 94 95 96 99 100 101 102 103 104 105 109 110 111 112 114 115 116 117 118 120 123 124 125 126 127 128 129 130 DE= -3.87D-11 DEPred=-7.04D-12 R= 5.49D+00 Trust test= 5.49D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00187 0.00222 0.00350 0.00539 0.00662 Eigenvalues --- 0.00696 0.00787 0.01083 0.01483 0.01564 Eigenvalues --- 0.01614 0.01759 0.01891 0.01930 0.02031 Eigenvalues --- 0.02095 0.02115 0.02140 0.02161 0.02186 Eigenvalues --- 0.02211 0.02234 0.02264 0.02291 0.02299 Eigenvalues --- 0.02336 0.02399 0.02466 0.02549 0.02658 Eigenvalues --- 0.02724 0.03638 0.03760 0.04337 0.04577 Eigenvalues --- 0.04792 0.05029 0.05145 0.05516 0.05595 Eigenvalues --- 0.05603 0.05659 0.05846 0.06250 0.06568 Eigenvalues --- 0.07855 0.08221 0.09113 0.09475 0.11506 Eigenvalues --- 0.12799 0.13732 0.13957 0.14025 0.14213 Eigenvalues --- 0.14674 0.15018 0.15576 0.15685 0.15816 Eigenvalues --- 0.15874 0.15986 0.16004 0.16244 0.17002 Eigenvalues --- 0.18067 0.18578 0.19620 0.20377 0.21004 Eigenvalues --- 0.21111 0.21957 0.22003 0.22297 0.22699 Eigenvalues --- 0.23277 0.23505 0.23861 0.24199 0.24527 Eigenvalues --- 0.25030 0.25671 0.26333 0.26757 0.27633 Eigenvalues --- 0.28234 0.28639 0.29418 0.30658 0.32056 Eigenvalues --- 0.32629 0.33432 0.34730 0.35594 0.36267 Eigenvalues --- 0.37452 0.38076 0.38399 0.38726 0.40324 Eigenvalues --- 0.42433 0.43605 0.44446 0.45231 0.45499 Eigenvalues --- 0.45968 0.46218 0.46926 0.47311 0.47355 Eigenvalues --- 0.48174 0.48604 0.49022 0.49549 0.49967 Eigenvalues --- 0.50239 0.50688 0.51930 0.52631 0.53589 Eigenvalues --- 0.55027 0.55214 0.57297 0.57576 0.60306 Eigenvalues --- 0.60775 0.61269 0.62226 0.63173 0.64086 Eigenvalues --- 0.64594 0.64973 0.65773 0.67249 0.71620 Eigenvalues --- 0.75117 0.76192 1.35118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.35634418D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86985606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 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3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.713594D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064256 6.675678 2 9 0 -1.752087 11.004198 3.035852 3 9 0 2.296316 9.258790 -0.100032 4 8 0 1.182298 8.323106 4.443767 5 7 0 1.088871 11.261550 5.002158 6 7 0 2.345381 11.047029 5.440346 7 7 0 2.230179 12.965972 4.247761 8 7 0 -0.469177 7.321268 6.504810 9 7 0 3.560773 4.031864 12.060181 10 6 0 2.985821 12.095764 4.963101 11 6 0 1.043368 12.403344 4.290509 12 6 0 0.041206 10.303145 5.229383 13 6 0 0.060701 9.131444 4.219258 14 6 0 -1.251241 8.299384 4.378403 15 6 0 -1.236365 7.070976 3.468122 16 6 0 -1.416648 7.872525 5.805723 17 6 0 -2.172765 7.350927 8.051042 18 6 0 -0.872586 7.022497 7.785897 19 6 0 2.813049 4.542574 11.337328 20 6 0 0.073906 6.393683 8.712180 21 6 0 -0.174359 6.353318 10.086973 22 6 0 0.717542 5.746433 10.949451 23 6 0 1.888253 5.170111 10.448214 24 6 0 2.150197 5.213589 9.076944 25 6 0 1.249504 5.820105 8.221398 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207093 9.217001 1.972981 28 6 0 1.289289 9.684020 0.674068 29 6 0 0.369478 10.570374 0.144971 30 6 0 -0.666695 11.007044 0.957910 31 6 0 -0.744667 10.537904 2.253327 32 1 0 4.037238 12.242225 5.144328 33 1 0 0.133760 12.770099 3.844095 34 1 0 1.064420 7.914942 5.314799 35 1 0 -2.087820 8.945205 4.109636 36 1 0 -2.732576 7.191856 8.956071 37 1 0 -1.064057 6.817168 10.490091 38 1 0 0.522158 5.721141 12.011689 39 1 0 3.056754 4.769689 8.691768 40 1 0 1.444447 5.849699 7.159627 41 1 0 1.945717 8.532845 2.358653 42 1 0 0.472462 10.911536 -0.874151 43 1 0 -1.409208 11.707133 0.604461 44 1 0 -0.910995 10.826165 5.183062 45 1 0 0.174136 9.901055 6.231359 46 1 0 -0.369853 6.454997 3.699075 47 1 0 -2.138620 6.477995 3.608783 48 1 0 -1.178038 7.372882 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216764 4.771021 0.000000 5 N 5.382783 3.464626 5.612603 2.992487 0.000000 6 N 6.163560 4.751071 5.822026 3.125009 1.347904 7 N 7.502776 4.601709 5.714094 4.763683 2.185579 8 N 2.552343 5.219531 7.417943 2.824703 4.495697 9 N 9.330555 12.580876 13.296254 9.059893 10.401651 10 C 7.340826 5.230065 5.844583 4.213709 2.072645 11 C 6.332955 3.368433 5.543910 4.085478 1.346184 12 C 3.972973 2.918725 5.880379 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749582 3.990372 5.477051 2.893034 5.031988 16 C 1.734581 4.194291 7.112367 2.968580 4.290551 17 C 1.713660 6.218963 9.489607 5.021356 5.935228 18 C 2.539399 6.260223 8.788106 4.133275 5.437470 19 C 8.174918 11.467675 12.382362 8.029505 9.394243 20 C 3.976433 7.537360 9.529061 4.813580 6.204074 21 C 4.692614 8.592917 10.877549 6.129140 7.179264 22 C 6.063022 9.816732 11.701293 7.012787 8.119402 23 C 6.751545 10.110972 11.320304 6.818587 8.210003 24 C 6.280715 9.233297 10.030049 5.663238 7.369404 25 C 4.968436 7.923021 9.064577 4.532111 6.324447 26 C 5.196107 2.367273 3.612935 2.342014 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610979 29 C 7.723533 3.611985 2.343712 4.918388 4.958581 30 C 6.809029 2.344339 3.599315 4.772158 4.416190 31 C 5.508462 1.358186 4.052408 3.662861 3.382543 32 H 8.245914 6.284479 6.279729 4.899077 3.110435 33 H 6.276693 2.707043 5.706319 4.608121 2.128161 34 H 4.198877 4.761284 5.713483 0.969119 3.361269 35 H 2.833448 2.346312 6.086073 3.345493 4.031552 36 H 2.447653 7.109452 10.562905 6.080037 6.841001 37 H 4.415205 8.577313 11.375602 6.623594 7.382753 38 H 6.760813 10.660607 12.741914 8.029910 8.952699 39 H 7.103610 9.694506 9.900810 5.846869 7.722049 40 H 4.904707 7.334318 8.065372 3.682711 5.836885 41 H 6.510432 4.498882 2.587479 2.230359 3.894629 42 H 8.747238 4.499481 2.580169 5.956852 5.918909 43 H 7.236547 2.554084 4.496844 5.736533 5.077272 44 H 3.719152 2.312930 6.376095 3.345704 2.054690 45 H 3.612799 3.890826 6.708403 2.588784 2.049054 46 H 4.228102 4.800591 5.422447 2.540389 5.189302 47 H 3.536864 4.578665 6.415356 3.889747 5.936379 48 H 4.640892 3.726991 4.690213 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651577 0.000000 9 N 9.721725 11.942474 7.610704 0.000000 10 C 1.318245 1.356455 6.091771 10.757583 0.000000 11 C 2.203850 1.314115 5.746165 11.695590 2.078488 12 C 2.430451 3.584108 3.283107 9.918473 3.457621 13 C 3.221844 4.405797 2.963318 9.986806 4.230463 14 C 4.648974 5.823606 2.467781 10.018828 5.719009 15 C 5.703294 6.883004 3.142085 10.299136 6.731293 16 C 4.935974 6.455214 1.300119 8.868125 6.158529 17 C 6.394572 8.085765 2.300854 7.743567 7.658973 18 C 5.661606 7.580927 1.375931 6.846025 6.970905 19 C 8.792101 11.025214 6.468955 1.158634 9.884902 20 C 6.125204 8.232590 2.455165 5.380106 7.419472 21 C 7.069028 9.143599 3.722329 4.820157 8.319644 22 C 7.816420 9.966066 4.862432 3.501061 9.016401 23 C 7.734718 9.966844 5.073005 2.586768 8.902571 24 C 6.876915 9.133830 4.233120 3.505125 8.061408 25 C 6.021290 8.234982 2.855526 4.824523 7.281153 26 C 3.702400 4.172078 4.422302 11.350020 4.319117 27 C 4.082563 4.502901 5.190487 11.583482 4.515747 28 C 5.068582 4.942445 6.532407 12.913174 5.204857 29 C 5.672071 5.102351 7.190798 13.960971 5.690909 30 C 5.400596 4.801291 6.662736 13.776249 5.528810 31 C 4.468187 4.327007 5.338328 12.531550 4.866862 32 H 2.092486 2.143154 6.809882 10.745514 1.076928 33 H 3.226183 2.143895 6.093660 12.474183 3.137061 34 H 3.386236 5.292492 2.029899 8.173753 4.614623 35 H 5.083475 5.901759 3.315726 10.920563 6.032930 36 H 7.280682 8.951957 3.338923 7.695926 8.525971 37 H 7.417272 9.360901 4.060846 5.622469 8.649433 38 H 8.652848 10.755626 5.819697 3.476952 9.817741 39 H 7.105124 9.360101 4.870886 3.484914 8.220667 40 H 5.547959 7.729016 2.501251 5.639041 6.798079 41 H 3.997209 4.827242 4.948762 10.816048 4.534243 42 H 6.587796 5.791741 8.259889 14.972124 6.464742 43 H 6.157797 5.301268 7.411720 14.657557 6.202020 44 H 3.273982 3.914145 3.771806 10.651478 4.104319 45 H 2.579392 4.189951 2.672813 8.938226 3.785604 46 H 5.611709 7.032356 2.938101 9.551412 6.684053 47 H 6.658600 7.847837 3.447481 10.482975 7.723561 48 H 5.917152 6.798898 4.142324 11.246170 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477773 17 C 7.071919 4.645322 4.779245 3.903468 4.685977 18 C 6.696427 4.258336 4.247304 3.658529 4.333343 19 C 10.704258 8.841622 8.905058 8.891497 9.204073 20 C 7.523766 5.235917 5.261355 4.916232 5.447538 21 C 8.466680 6.264486 6.496408 6.126551 6.741815 22 C 9.421367 7.344402 7.562093 7.319313 7.844900 23 C 9.536814 7.549557 7.604735 7.516074 7.880241 24 C 8.707905 6.719758 6.581238 6.570252 6.810108 25 C 7.670295 5.523566 5.328728 5.212405 5.507981 26 C 3.259594 2.525762 1.516947 2.515473 3.006574 27 C 3.943416 3.625349 2.523350 3.559702 3.579295 28 C 4.531428 4.763603 3.792511 4.700383 4.584066 29 C 4.582509 5.102002 4.331937 5.070115 5.086045 30 C 3.997522 4.386580 3.831889 4.401464 4.703012 31 C 3.290447 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132792 6.640831 7.573795 33 H 1.077581 2.830804 3.658674 4.710733 5.873551 34 H 4.603843 2.599572 1.920297 2.527235 3.068567 35 H 4.668594 2.762352 2.159362 1.090497 2.156212 36 H 7.948889 5.591260 5.831106 4.937208 5.689538 37 H 8.607057 6.406925 6.778223 6.291640 7.028667 38 H 10.224487 8.199131 8.518515 8.249809 8.826494 39 H 9.038667 7.190325 6.928534 7.044337 7.142357 40 H 7.165401 5.052535 4.618482 4.582892 4.722868 41 H 4.418944 3.873269 2.715411 3.788724 3.673367 42 H 5.406028 6.148923 5.411201 6.114230 6.043619 43 H 4.481828 5.046265 4.675635 5.087272 5.452007 44 H 2.665273 1.087374 2.178346 2.673549 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500070 2.167306 1.088796 48 H 5.807268 4.235994 2.801834 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193556 5.732097 10.294079 6.750918 27 C 4.835446 7.200591 6.552168 10.588690 7.394054 28 C 6.077622 8.476372 7.895284 11.935720 8.770103 29 C 6.520180 8.906952 8.515509 12.945048 9.535679 30 C 5.821419 8.120835 7.908249 12.713391 9.053192 31 C 4.491694 6.768292 6.556201 11.450781 7.717603 32 H 7.019729 8.422465 7.637396 9.956732 7.914733 33 H 5.498907 7.237810 7.041695 11.446366 8.022500 34 H 2.529526 4.276038 3.264165 7.120493 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731866 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586374 2.141196 41 H 4.860433 7.124754 6.299124 9.863627 6.960387 42 H 7.577931 9.966656 9.588024 13.970048 10.605073 43 H 6.461996 8.660896 8.591088 13.577658 9.806502 44 H 3.060617 4.679172 4.609134 9.551283 5.750791 45 H 2.612794 3.914377 3.434867 7.857996 4.297229 46 H 2.746476 4.795081 4.156550 8.493005 5.033080 47 H 2.700464 4.527344 4.398591 9.380581 5.563006 48 H 3.426835 5.714413 5.382092 10.168005 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053886 9.029217 7.937265 6.724690 27 C 8.714698 9.636469 9.416521 8.208718 7.112202 28 C 10.091512 11.018847 10.782766 9.556895 8.479010 29 C 10.813081 11.837582 11.731425 10.566279 9.411067 30 C 10.258623 11.376337 11.430809 10.364252 9.128768 31 C 8.899551 10.035877 10.144044 9.126353 7.864617 32 H 8.766214 9.322830 9.097479 8.272128 7.647447 33 H 8.957876 10.007936 10.220198 9.410078 8.289034 34 H 5.171739 6.047484 5.879178 4.757095 3.587605 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920027 4.238647 5.259848 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304938 9.114512 8.760837 7.496313 6.497342 42 H 11.888733 12.904880 12.773581 11.589033 10.452534 43 H 10.959298 12.127318 12.268063 11.252486 9.987171 44 H 6.678123 7.855384 8.218792 7.485601 6.241785 45 H 5.251062 6.310038 6.565203 5.828766 4.665922 46 H 6.391697 7.365626 7.231932 6.067390 4.845287 47 H 6.770585 7.910642 8.043885 7.063531 5.760940 48 H 7.795468 8.883880 8.868128 7.746127 6.474170 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219409 5.217197 5.837710 6.421926 6.417068 33 H 3.299351 4.156636 4.572548 4.310206 3.475508 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237581 8.269568 9.538231 9.933409 9.099127 37 H 8.289503 9.135562 10.493397 11.097887 10.419954 38 H 10.022311 10.652035 12.034723 12.820194 12.310166 39 H 8.176295 8.266918 9.568599 10.673197 10.610430 40 H 5.921108 6.188405 7.535819 8.523247 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236073 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356482 3.618678 4.725464 5.487677 5.321958 47 H 3.999977 4.622964 5.535495 5.919131 5.450318 48 H 2.664987 3.048437 3.806708 4.220468 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842022 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252817 5.157679 0.000000 35 H 2.790453 7.032586 4.431223 3.528523 0.000000 36 H 7.750780 9.266390 8.091043 5.310263 5.194024 37 H 9.043791 9.166877 9.002301 5.702558 6.803443 38 H 10.955897 10.101533 10.795752 7.067895 8.924630 39 H 9.443337 8.329734 9.800530 5.026522 8.055899 40 H 7.130446 7.186680 7.784767 2.795181 5.600135 41 H 3.357011 5.088610 4.841906 3.145996 4.416492 42 H 3.376704 7.120426 5.082403 6.901674 5.937982 43 H 2.127786 7.110591 3.742443 6.533516 4.513868 44 H 2.948577 5.147012 2.581322 3.520630 2.464786 45 H 4.132132 4.646103 3.732569 2.361638 3.245274 46 H 4.347505 7.416416 6.336811 2.607517 3.053049 47 H 4.501469 8.586354 6.694001 3.903175 2.518047 48 H 3.199105 7.636115 5.733034 3.698601 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838698 10.154473 7.450107 5.522671 42 H 10.988246 12.176647 13.891996 11.657944 9.545079 43 H 9.585845 11.034336 13.026401 11.553245 9.242461 44 H 5.546346 6.652822 8.645539 8.045803 5.849797 45 H 4.817965 5.401877 7.141780 6.379186 4.346132 46 H 5.810458 6.836007 8.392484 6.285609 3.953921 47 H 5.427326 6.972957 8.846548 7.466389 5.083466 48 H 6.717024 8.086099 9.876452 7.999753 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689127 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387632 6.440857 6.183998 4.647813 4.310883 47 H 4.739941 6.824275 6.074691 4.784559 4.893270 48 H 3.332809 5.111112 4.706335 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115707703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717681879 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000281 -0.000001682 -0.000001737 2 9 0.000000133 -0.000000585 -0.000000690 3 9 0.000002436 0.000001724 0.000001068 4 8 0.000000600 0.000000475 0.000000462 5 7 -0.000001054 0.000000394 0.000000776 6 7 -0.000001027 0.000000871 0.000001420 7 7 -0.000001357 0.000000958 0.000001617 8 7 0.000000012 -0.000000469 -0.000000689 9 7 -0.000001281 0.000000515 0.000000859 10 6 -0.000001453 0.000001282 0.000001843 11 6 -0.000001257 0.000000657 0.000000830 12 6 -0.000000701 -0.000000182 0.000000130 13 6 0.000000418 0.000000085 -0.000000051 14 6 0.000000544 -0.000000605 -0.000000722 15 6 0.000001622 -0.000000405 -0.000000996 16 6 0.000000121 -0.000000795 -0.000000943 17 6 -0.000000866 -0.000001507 -0.000001336 18 6 -0.000000412 -0.000000898 -0.000000806 19 6 -0.000001182 0.000000278 0.000000557 20 6 -0.000000588 -0.000000632 -0.000000509 21 6 -0.000001326 -0.000000944 -0.000000469 22 6 -0.000001290 -0.000000745 -0.000000232 23 6 -0.000000894 -0.000000034 0.000000205 24 6 -0.000000314 0.000000274 0.000000544 25 6 -0.000000002 -0.000000060 0.000000066 26 6 0.000000832 0.000000303 0.000000051 27 6 0.000001465 0.000000890 0.000000555 28 6 0.000001810 0.000001079 0.000000677 29 6 0.000001716 0.000000855 0.000000283 30 6 0.000001053 0.000000280 -0.000000135 31 6 0.000000539 0.000000036 -0.000000186 32 1 -0.000001600 0.000001696 0.000002377 33 1 -0.000001105 0.000000146 0.000000562 34 1 0.000000347 0.000000403 0.000000196 35 1 0.000000514 -0.000000896 -0.000001144 36 1 -0.000001159 -0.000001922 -0.000001669 37 1 -0.000001735 -0.000001390 -0.000000943 38 1 -0.000001990 -0.000000881 -0.000000389 39 1 -0.000000010 0.000000803 0.000000795 40 1 0.000000361 0.000000254 0.000000182 41 1 0.000001487 0.000001214 0.000000771 42 1 0.000002037 0.000000996 0.000000440 43 1 0.000000993 -0.000000089 -0.000000355 44 1 -0.000000851 -0.000000472 -0.000000252 45 1 -0.000001003 -0.000000193 0.000000124 46 1 0.000001769 -0.000000037 -0.000000688 47 1 0.000001903 -0.000000799 -0.000001532 48 1 0.000002031 -0.000000249 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000040 Search for a local minimum. Step number 131 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 35 36 37 38 39 40 41 42 43 44 45 46 48 50 52 54 55 56 57 58 59 60 61 62 64 65 67 69 70 71 72 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 93 94 96 99 100 101 102 103 104 105 106 107 109 110 111 112 113 114 115 116 117 118 120 122 123 124 125 126 127 128 129 131 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00062 0.00173 0.00345 0.00473 0.00588 Eigenvalues --- 0.00666 0.00899 0.00935 0.01218 0.01376 Eigenvalues --- 0.01564 0.01663 0.01821 0.01892 0.01954 Eigenvalues --- 0.02060 0.02071 0.02112 0.02129 0.02167 Eigenvalues --- 0.02187 0.02197 0.02235 0.02257 0.02311 Eigenvalues --- 0.02329 0.02345 0.02435 0.02454 0.02566 Eigenvalues --- 0.02691 0.02909 0.03605 0.04120 0.04357 Eigenvalues --- 0.04564 0.04783 0.04906 0.05265 0.05464 Eigenvalues --- 0.05576 0.05684 0.05713 0.06318 0.06394 Eigenvalues --- 0.07441 0.08433 0.09063 0.09128 0.10758 Eigenvalues --- 0.12683 0.13021 0.13579 0.13955 0.14237 Eigenvalues --- 0.14658 0.15106 0.15228 0.15453 0.15717 Eigenvalues --- 0.15814 0.15855 0.15985 0.16053 0.16433 Eigenvalues --- 0.16976 0.17236 0.18547 0.18815 0.20402 Eigenvalues --- 0.20846 0.21458 0.21981 0.22194 0.22397 Eigenvalues --- 0.22900 0.23061 0.23721 0.24015 0.24437 Eigenvalues --- 0.24553 0.25140 0.25827 0.26357 0.27161 Eigenvalues --- 0.27890 0.28225 0.28501 0.30980 0.31657 Eigenvalues --- 0.32565 0.33886 0.35168 0.35493 0.36286 Eigenvalues --- 0.36317 0.36883 0.37395 0.39484 0.40696 Eigenvalues --- 0.42187 0.42904 0.43874 0.44199 0.44912 Eigenvalues --- 0.45427 0.46499 0.46820 0.47475 0.47747 Eigenvalues --- 0.48102 0.48541 0.48709 0.49324 0.49719 Eigenvalues --- 0.50118 0.51057 0.51406 0.52308 0.53754 Eigenvalues --- 0.54215 0.54441 0.57346 0.58882 0.60296 Eigenvalues --- 0.60553 0.61538 0.62734 0.63419 0.64069 Eigenvalues --- 0.64485 0.65743 0.66798 0.67074 0.73268 Eigenvalues --- 0.76177 0.97389 1.35081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.48712552D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.16585817D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 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-0.01706 0.00000 0.00000 -0.00000 -0.00000 -0.01707 D103 -0.00496 -0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 -0.00000 -0.00000 -3.11113 D108 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.319560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905001 8.064249 6.675674 2 9 0 -1.752084 11.004205 3.035856 3 9 0 2.296304 9.258781 -0.100039 4 8 0 1.182298 8.323106 4.443765 5 7 0 1.088876 11.261546 5.002161 6 7 0 2.345384 11.047023 5.440352 7 7 0 2.230189 12.965966 4.247766 8 7 0 -0.469177 7.321265 6.504808 9 7 0 3.560780 4.031886 12.060188 10 6 0 2.985827 12.095756 4.963108 11 6 0 1.043377 12.403341 4.290511 12 6 0 0.041208 10.303144 5.229385 13 6 0 0.060701 9.131445 4.219257 14 6 0 -1.251241 8.299386 4.378402 15 6 0 -1.236369 7.070980 3.468117 16 6 0 -1.416648 7.872523 5.805721 17 6 0 -2.172767 7.350918 8.051038 18 6 0 -0.872588 7.022490 7.785893 19 6 0 2.813052 4.542589 11.337333 20 6 0 0.073904 6.393679 8.712178 21 6 0 -0.174366 6.353309 10.086970 22 6 0 0.717537 5.746430 10.949451 23 6 0 1.888255 5.170119 10.448217 24 6 0 2.150204 5.213602 9.076949 25 6 0 1.249509 5.820111 8.221400 26 6 0 0.169079 9.642184 2.794994 27 6 0 1.207088 9.216997 1.972977 28 6 0 1.289281 9.684016 0.674064 29 6 0 0.369473 10.570375 0.144970 30 6 0 -0.666696 11.007049 0.957912 31 6 0 -0.744666 10.537908 2.253330 32 1 0 4.037245 12.242215 5.144338 33 1 0 0.133771 12.770098 3.844095 34 1 0 1.064418 7.914939 5.314796 35 1 0 -2.087819 8.945209 4.109638 36 1 0 -2.732579 7.191845 8.956065 37 1 0 -1.064068 6.817152 10.490086 38 1 0 0.522149 5.721136 12.011688 39 1 0 3.056766 4.769711 8.691775 40 1 0 1.444457 5.849709 7.159630 41 1 0 1.945709 8.532837 2.358646 42 1 0 0.472456 10.911536 -0.874152 43 1 0 -1.409207 11.707141 0.604466 44 1 0 -0.910991 10.826166 5.183066 45 1 0 0.174138 9.901052 6.231360 46 1 0 -0.369855 6.455002 3.699062 47 1 0 -2.138623 6.477997 3.608782 48 1 0 -1.178051 7.372889 2.423911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818800 0.000000 3 F 8.625008 5.410156 0.000000 4 O 4.664165 4.216763 4.771022 0.000000 5 N 5.382788 3.464625 5.612611 2.992485 0.000000 6 N 6.163562 4.751071 5.822040 3.125009 1.347904 7 N 7.502782 4.601709 5.714105 4.763679 2.185579 8 N 2.552343 5.219532 7.417942 2.824704 4.495697 9 N 9.330555 12.580871 13.296257 9.059892 10.401636 10 C 7.340830 5.230065 5.844598 4.213706 2.072645 11 C 6.332962 3.368432 5.543917 4.085474 1.346184 12 C 3.972977 2.918724 5.880383 2.416574 1.437975 13 C 3.996033 2.862491 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793267 2.434532 3.826175 15 C 3.749578 3.990372 5.477042 2.893036 5.031988 16 C 1.734581 4.194293 7.112364 2.968580 4.290551 17 C 1.713660 6.218964 9.489604 5.021357 5.935231 18 C 2.539400 6.260225 8.788105 4.133277 5.437472 19 C 8.174918 11.467670 12.382366 8.029506 9.394231 20 C 3.976434 7.537361 9.529062 4.813582 6.204073 21 C 4.692613 8.592917 10.877552 6.129144 7.179266 22 C 6.063022 9.816731 11.701296 7.012789 8.119400 23 C 6.751545 10.110970 11.320307 6.818588 8.209995 24 C 6.280717 9.233295 10.030051 5.663237 7.369393 25 C 4.968437 7.923020 9.064578 4.532111 6.324438 26 C 5.196107 2.367273 3.612935 2.342013 2.887897 27 C 6.352437 3.616700 2.342122 2.627631 3.656517 28 C 7.498998 4.070732 1.339461 4.009260 4.610985 29 C 7.723532 3.611985 2.343712 4.918388 4.958585 30 C 6.809029 2.344339 3.599315 4.772158 4.416192 31 C 5.508463 1.358187 4.052408 3.662860 3.382544 32 H 8.245918 6.284480 6.279749 4.899076 3.110435 33 H 6.276701 2.707042 5.706320 4.608117 2.128161 34 H 4.198877 4.761282 5.713483 0.969119 3.361267 35 H 2.833446 2.346314 6.086070 3.345492 4.031552 36 H 2.447652 7.109454 10.562903 6.080038 6.841005 37 H 4.415204 8.577314 11.375606 6.623599 7.382759 38 H 6.760812 10.660605 12.741918 8.029913 8.952697 39 H 7.103612 9.694502 9.900811 5.846866 7.722032 40 H 4.904710 7.334317 8.065371 3.682709 5.836873 41 H 6.510429 4.498882 2.587478 2.230359 3.894636 42 H 8.747236 4.499481 2.580169 5.956852 5.918914 43 H 7.236548 2.554084 4.496844 5.736533 5.077273 44 H 3.719159 2.312929 6.376098 3.345704 2.054690 45 H 3.612805 3.890825 6.708406 2.588783 2.049053 46 H 4.228104 4.800588 5.422430 2.540388 5.189299 47 H 3.536857 4.578669 6.415348 3.889747 5.936379 48 H 4.640886 3.726989 4.690208 3.248687 5.187291 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789164 6.651576 0.000000 9 N 9.721705 11.942453 7.610704 0.000000 10 C 1.318245 1.356455 6.091769 10.757560 0.000000 11 C 2.203850 1.314115 5.746166 11.695574 2.078488 12 C 2.430451 3.584108 3.283108 9.918464 3.457621 13 C 3.221846 4.405796 2.963320 9.986803 4.230463 14 C 4.648974 5.823606 2.467782 10.018829 5.719008 15 C 5.703296 6.883003 3.142089 10.299146 6.731294 16 C 4.935973 6.455215 1.300119 8.868125 6.158529 17 C 6.394573 8.085769 2.300853 7.743566 7.658974 18 C 5.661605 7.580928 1.375930 6.846025 6.970904 19 C 8.792085 11.025197 6.468954 1.158634 9.884884 20 C 6.125200 8.232587 2.455165 5.380106 7.419468 21 C 7.069028 9.143600 3.722329 4.820156 8.319644 22 C 7.816415 9.966063 4.862432 3.501061 9.016395 23 C 7.734706 9.966832 5.073006 2.586767 8.902557 24 C 6.876899 9.133814 4.233121 3.505123 8.061390 25 C 6.021277 8.234971 2.855526 4.824522 7.281139 26 C 3.702404 4.172079 4.422303 11.350018 4.319121 27 C 4.082574 4.502907 5.190487 11.583482 4.515756 28 C 5.068594 4.942453 6.532407 12.913175 5.204868 29 C 5.672080 5.102357 7.190799 13.960970 5.690919 30 C 5.400601 4.801295 6.662737 13.776246 5.528816 31 C 4.468190 4.327008 5.338329 12.531546 4.866864 32 H 2.092487 2.143154 6.809880 10.745487 1.076928 33 H 3.226183 2.143894 6.093662 12.474170 3.137061 34 H 3.386235 5.292489 2.029899 8.173753 4.614621 35 H 5.083475 5.901759 3.315726 10.920561 6.032930 36 H 7.280683 8.951962 3.338922 7.695927 8.525974 37 H 7.417277 9.360909 4.060846 5.622468 8.649439 38 H 8.652844 10.755624 5.819696 3.476952 9.817737 39 H 7.105101 9.360078 4.870886 3.484913 8.220640 40 H 5.547942 7.729000 2.501253 5.639040 6.798061 41 H 3.997222 4.827249 4.948762 10.816049 4.534254 42 H 6.587806 5.791748 8.259890 14.972124 6.464752 43 H 6.157801 5.301271 7.411721 14.657554 6.202025 44 H 3.273982 3.914146 3.771808 10.651469 4.104319 45 H 2.579390 4.189950 2.672813 8.938215 3.785602 46 H 5.611709 7.032350 2.938110 9.551430 6.684050 47 H 6.658601 7.847837 3.447480 10.482982 7.723561 48 H 5.917160 6.798901 4.142329 11.246184 6.789027 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373629 2.892304 2.506852 1.498937 2.477774 17 C 7.071924 4.645325 4.779246 3.903467 4.685976 18 C 6.696429 4.258338 4.247306 3.658529 4.333345 19 C 10.704245 8.841614 8.905057 8.891498 9.204083 20 C 7.523766 5.235917 5.261356 4.916233 5.447543 21 C 8.466683 6.264487 6.496410 6.126551 6.741819 22 C 9.421365 7.344400 7.562094 7.319314 7.844905 23 C 9.536805 7.549551 7.604735 7.516076 7.880250 24 C 8.707893 6.719751 6.581237 6.570254 6.810119 25 C 7.670286 5.523561 5.328728 5.212407 5.507990 26 C 3.259594 2.525763 1.516947 2.515472 3.006571 27 C 3.943419 3.625352 2.523350 3.559699 3.579289 28 C 4.531433 4.763607 3.792511 4.700380 4.584059 29 C 4.582513 5.102004 4.331937 5.070113 5.086040 30 C 3.997523 4.386581 3.831888 4.401463 4.703009 31 C 3.290447 3.087008 2.547867 3.127864 3.706355 32 H 3.117408 4.442470 5.132794 6.640832 7.573797 33 H 1.077581 2.830805 3.658672 4.710733 5.873549 34 H 4.603840 2.599571 1.920296 2.527233 3.068568 35 H 4.668595 2.762350 2.159361 1.090497 2.156212 36 H 7.948895 5.591263 5.831107 4.937207 5.689537 37 H 8.607065 6.406930 6.778227 6.291641 7.028668 38 H 10.224486 8.199130 8.518516 8.249809 8.826498 39 H 9.038649 7.190314 6.928531 7.044340 7.142370 40 H 7.165389 5.052527 4.618480 4.582896 4.722880 41 H 4.418948 3.873273 2.715412 3.788720 3.673360 42 H 5.406032 6.148925 5.411201 6.114228 6.043613 43 H 4.481829 5.046265 4.675635 5.087272 5.452005 44 H 2.665274 1.087374 2.178346 2.673550 4.141056 45 H 3.283887 1.087797 2.157249 2.833813 4.199328 46 H 6.142456 4.161617 2.760313 2.154088 1.087939 47 H 6.760146 4.691456 3.500070 2.167307 1.088796 48 H 5.807270 4.235997 2.801838 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687405 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022226 2.496052 3.710361 1.397613 22 C 5.960954 4.396480 3.763632 2.447625 2.416317 23 C 6.306991 5.195599 4.259284 1.428136 2.793349 24 C 5.522067 4.930384 3.751822 2.449278 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397100 26 C 3.835454 6.193556 5.732098 10.294077 6.750919 27 C 4.835444 7.200589 6.552167 10.588691 7.394055 28 C 6.077619 8.476371 7.895284 11.935722 8.770104 29 C 6.520179 8.906952 8.515510 12.945048 9.535680 30 C 5.821420 8.120835 7.908250 12.713389 9.053193 31 C 4.491694 6.768293 6.556202 11.450779 7.717604 32 H 7.019728 8.422466 7.637395 9.956710 7.914729 33 H 5.498910 7.237816 7.041699 11.446356 8.022501 34 H 2.529524 4.276038 3.264166 7.120493 3.851955 35 H 2.116087 4.252483 4.323018 9.779631 5.689176 36 H 3.481331 1.075997 2.203986 6.591132 2.927951 37 H 4.814707 2.731863 2.718730 4.574224 2.152968 38 H 6.848462 5.060189 4.636395 2.663074 3.397058 39 H 6.161833 5.866958 4.619032 2.666451 3.396344 40 H 3.756430 4.016534 2.671388 4.586373 2.141196 41 H 4.860430 7.124752 6.299123 9.863629 6.960389 42 H 7.577930 9.966656 9.588024 13.970049 10.605075 43 H 6.461997 8.660897 8.591089 13.577655 9.806503 44 H 3.060620 4.679176 4.609136 9.551275 5.750791 45 H 2.612795 3.914380 3.434870 7.857987 4.297228 46 H 2.746480 4.795086 4.156557 8.493021 5.033092 47 H 2.700461 4.527338 4.398587 9.380586 5.563005 48 H 3.426836 5.714411 5.382094 10.168019 6.486027 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778974 2.417168 1.396740 0.000000 25 C 2.406672 2.780411 2.406076 1.382414 0.000000 26 C 8.006721 9.053887 9.029217 7.937264 6.724690 27 C 8.714700 9.636471 9.416522 8.208718 7.112202 28 C 10.091515 11.018850 10.782768 9.556896 8.479010 29 C 10.813083 11.837584 11.731426 10.566280 9.411067 30 C 10.258625 11.376338 11.430809 10.364252 9.128768 31 C 8.899552 10.035877 10.144043 9.126351 7.864617 32 H 8.766213 9.322823 9.097463 8.272108 7.647431 33 H 8.957880 10.007935 10.220191 9.410069 8.289028 34 H 5.171743 6.047487 5.879180 4.757095 3.587605 35 H 6.790269 8.055138 8.380814 7.520632 6.149031 36 H 2.920025 4.238645 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380929 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860287 3.387271 2.139819 1.079924 41 H 8.304941 9.114515 8.760840 7.496315 6.497342 42 H 11.888735 12.904882 12.773582 11.589034 10.452535 43 H 10.959299 12.127318 12.268062 11.252486 9.987171 44 H 6.678125 7.855382 8.218787 7.485595 6.241781 45 H 5.251064 6.310036 6.565197 5.828757 4.665915 46 H 6.391708 7.365639 7.231948 6.067408 4.845303 47 H 6.770581 7.910642 8.043889 7.063538 5.760945 48 H 7.795473 8.883887 8.868140 7.746142 6.474183 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219414 5.217209 5.837725 6.421938 6.417076 33 H 3.299349 4.156636 4.572549 4.310205 3.475506 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703268 3.936445 4.873788 4.939438 4.025438 36 H 7.237582 8.269567 9.538229 9.933408 9.099127 37 H 8.289506 9.135565 10.493401 11.097890 10.419956 38 H 10.022312 10.652037 12.034726 12.820196 12.310166 39 H 8.176293 8.266917 9.568599 10.673197 10.610428 40 H 5.921107 6.188404 7.535818 8.523247 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373384 2.160342 1.079989 44 H 2.875979 4.168975 5.145561 5.204558 4.236074 45 H 3.446107 4.434946 5.672229 6.126197 5.453392 46 H 3.356474 3.618664 4.725450 5.487665 5.321949 47 H 3.999978 4.622960 5.535490 5.919130 5.450320 48 H 2.664989 3.048436 3.806705 4.220464 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842026 0.000000 33 H 2.878343 4.148060 0.000000 34 H 4.418747 5.252816 5.157676 0.000000 35 H 2.790454 7.032586 4.431224 3.528521 0.000000 36 H 7.750781 9.266392 8.091051 5.310263 5.194021 37 H 9.043794 9.166882 9.002310 5.702563 6.803441 38 H 10.955896 10.101528 10.795752 7.067899 8.924627 39 H 9.443334 8.329704 9.800515 5.026520 8.055900 40 H 7.130445 7.186660 7.784757 2.795178 5.600138 41 H 3.357010 5.088624 4.841906 3.145996 4.416489 42 H 3.376704 7.120440 5.082403 6.901673 5.937981 43 H 2.127786 7.110597 3.742440 6.533515 4.513869 44 H 2.948577 5.147012 2.581325 3.520630 2.464786 45 H 4.132132 4.646101 3.732571 2.361638 3.245272 46 H 4.347499 7.416414 6.336806 2.607518 3.053048 47 H 4.501471 8.586355 6.694003 3.903172 2.518049 48 H 3.199104 7.636123 5.733033 3.698608 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700327 2.456137 0.000000 39 H 6.281170 4.940366 4.283843 0.000000 40 H 4.740900 4.280255 4.940612 2.472530 0.000000 41 H 8.198206 8.838702 10.154477 7.450107 5.522669 42 H 10.988245 12.176651 13.891998 11.657944 9.545079 43 H 9.585845 11.034338 13.026401 11.553243 9.242461 44 H 5.546350 6.652826 8.645537 8.045794 5.849792 45 H 4.817970 5.401884 7.141779 6.379173 4.346122 46 H 5.810464 6.836015 8.392495 6.285628 3.953940 47 H 5.427319 6.972950 8.846545 7.466399 5.083476 48 H 6.717021 8.086101 9.876459 7.999771 5.623581 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625737 6.213783 4.689127 0.000000 45 H 4.473074 7.183201 6.118078 1.769820 0.000000 46 H 3.387617 6.440844 6.183991 4.647814 4.310885 47 H 4.739934 6.824273 6.074694 4.784561 4.893269 48 H 3.332809 5.111108 4.706332 4.428248 4.766204 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115003531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716977774 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000001 -0.000004 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 -0.000001747 -0.000001505 2 9 0.000000273 -0.000000571 -0.000000725 3 9 0.000002613 0.000001688 0.000000990 4 8 0.000000691 0.000000304 0.000000444 5 7 -0.000000861 0.000000303 0.000001060 6 7 -0.000001093 0.000000860 0.000001144 7 7 -0.000000861 0.000001115 0.000001623 8 7 0.000000731 -0.000000593 -0.000001111 9 7 -0.000001440 0.000000516 0.000000805 10 6 -0.000001473 0.000001381 0.000002060 11 6 -0.000001707 0.000000438 0.000000742 12 6 -0.000000580 0.000000162 -0.000000062 13 6 0.000000619 0.000000044 0.000000215 14 6 0.000000319 -0.000000789 -0.000000844 15 6 0.000001598 -0.000000509 -0.000000972 16 6 -0.000000581 -0.000000602 -0.000001395 17 6 -0.000001185 -0.000001681 -0.000001371 18 6 -0.000000896 -0.000000641 -0.000000013 19 6 -0.000000491 -0.000000020 0.000001014 20 6 -0.000000563 -0.000000566 -0.000000496 21 6 -0.000001496 -0.000000699 -0.000000473 22 6 -0.000001722 -0.000000554 -0.000000005 23 6 -0.000001044 0.000000001 0.000000155 24 6 -0.000000124 0.000000247 -0.000000012 25 6 0.000000048 -0.000000121 -0.000000019 26 6 0.000000643 0.000000470 -0.000000129 27 6 0.000001676 0.000000928 0.000000449 28 6 0.000001686 0.000001034 0.000000867 29 6 0.000001524 0.000000932 0.000000420 30 6 0.000001114 0.000000244 -0.000000139 31 6 0.000000219 0.000000179 -0.000000349 32 1 -0.000001778 0.000001636 0.000002304 33 1 -0.000001134 0.000000161 0.000000532 34 1 0.000000426 0.000000338 0.000000313 35 1 0.000000503 -0.000000886 -0.000001104 36 1 -0.000001032 -0.000001902 -0.000001786 37 1 -0.000001713 -0.000001453 -0.000001012 38 1 -0.000001968 -0.000000918 -0.000000338 39 1 0.000000021 0.000000723 0.000000822 40 1 0.000000356 0.000000253 0.000000102 41 1 0.000001493 0.000001229 0.000000781 42 1 0.000002035 0.000001002 0.000000436 43 1 0.000001107 -0.000000201 -0.000000311 44 1 -0.000000851 -0.000000539 -0.000000249 45 1 -0.000001069 -0.000000272 0.000000122 46 1 0.000001771 -0.000000048 -0.000000653 47 1 0.000001975 -0.000000707 -0.000001502 48 1 0.000002063 -0.000000168 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002613 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000736 RMS 0.000000116 Search for a local minimum. Step number 132 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 DE= 4.55D-13 DEPred=-1.32D-12 R=-3.45D-01 Trust test=-3.45D-01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00308 0.00440 0.00585 0.00705 Eigenvalues --- 0.00811 0.00892 0.01170 0.01444 0.01495 Eigenvalues --- 0.01605 0.01750 0.01894 0.01972 0.01997 Eigenvalues --- 0.02076 0.02095 0.02132 0.02156 0.02187 Eigenvalues --- 0.02196 0.02212 0.02241 0.02290 0.02320 Eigenvalues --- 0.02348 0.02395 0.02450 0.02588 0.02635 Eigenvalues --- 0.02680 0.03372 0.03825 0.04103 0.04497 Eigenvalues --- 0.04634 0.04986 0.05080 0.05548 0.05616 Eigenvalues --- 0.05708 0.05813 0.05859 0.06249 0.06871 Eigenvalues --- 0.07391 0.08213 0.08962 0.09591 0.11321 Eigenvalues --- 0.12706 0.13169 0.13957 0.14243 0.14500 Eigenvalues --- 0.14741 0.15208 0.15317 0.15618 0.15727 Eigenvalues --- 0.15817 0.15883 0.15987 0.16396 0.16454 Eigenvalues --- 0.17163 0.18136 0.18296 0.20019 0.20819 Eigenvalues --- 0.21103 0.21672 0.22073 0.22564 0.22673 Eigenvalues --- 0.23033 0.23346 0.23397 0.24156 0.24439 Eigenvalues --- 0.24665 0.25074 0.25901 0.26774 0.27265 Eigenvalues --- 0.27677 0.28371 0.29134 0.30856 0.32664 Eigenvalues --- 0.33318 0.34303 0.34808 0.35549 0.36468 Eigenvalues --- 0.37073 0.37227 0.38937 0.40488 0.41159 Eigenvalues --- 0.42531 0.42849 0.44028 0.44645 0.45496 Eigenvalues --- 0.45669 0.46639 0.46935 0.47236 0.47448 Eigenvalues --- 0.47930 0.48663 0.48844 0.49396 0.49820 Eigenvalues --- 0.50151 0.51052 0.51326 0.51842 0.52799 Eigenvalues --- 0.53359 0.54636 0.56223 0.58215 0.59199 Eigenvalues --- 0.60336 0.60928 0.62312 0.62861 0.63672 Eigenvalues --- 0.64450 0.64764 0.65803 0.67136 0.68361 Eigenvalues --- 0.73220 0.76241 1.33896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.12376898D-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= 1.97747468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95114 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91928 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 -0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00000 0.00000 3.14250 D1 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 -0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 0.00000 0.00000 0.00000 0.00000 -3.10944 D5 1.14841 -0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95341 -0.00000 0.00000 -0.00000 -0.00000 -0.95341 D7 -3.03070 -0.00000 0.00000 -0.00000 -0.00000 -3.03070 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00874 -0.00000 0.00000 -0.00000 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3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.20655 0.00000 0.00000 0.00000 0.00000 1.20655 D31 -2.96044 0.00000 0.00000 0.00000 0.00000 -2.96044 D32 -0.85145 -0.00000 0.00000 0.00000 0.00000 -0.85144 D33 -2.96093 0.00000 0.00000 0.00000 0.00000 -2.96093 D34 -0.84474 0.00000 0.00000 0.00000 0.00000 -0.84474 D35 1.26426 -0.00000 0.00000 0.00000 0.00000 1.26426 D36 -0.87819 -0.00000 0.00000 0.00000 0.00000 -0.87818 D37 1.23800 -0.00000 0.00000 0.00000 0.00000 1.23801 D38 -2.93618 -0.00000 0.00000 0.00000 0.00000 -2.93618 D39 -0.96036 0.00000 0.00000 0.00000 0.00000 -0.96035 D40 1.16495 -0.00000 0.00000 0.00000 0.00000 1.16495 D41 -3.05618 -0.00000 0.00000 0.00000 0.00000 -3.05618 D42 -3.07239 -0.00000 0.00000 0.00000 0.00000 -3.07239 D43 -0.94709 -0.00000 0.00000 0.00000 0.00000 -0.94709 D44 1.11497 -0.00000 0.00000 0.00000 0.00000 1.11497 D45 1.08631 0.00000 0.00000 0.00000 0.00000 1.08631 D46 -3.07157 0.00000 0.00000 0.00000 0.00000 -3.07157 D47 -1.00951 0.00000 0.00000 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0.00000 0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11113 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.639559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064249 6.675676 2 9 0 -1.752085 11.004202 3.035854 3 9 0 2.296311 9.258785 -0.100035 4 8 0 1.182298 8.323106 4.443766 5 7 0 1.088873 11.261549 5.002158 6 7 0 2.345383 11.047027 5.440345 7 7 0 2.230181 12.965971 4.247761 8 7 0 -0.469176 7.321271 6.504811 9 7 0 3.560773 4.031866 12.060182 10 6 0 2.985823 12.095761 4.963100 11 6 0 1.043370 12.403344 4.290509 12 6 0 0.041208 10.303145 5.229384 13 6 0 0.060702 9.131444 4.219258 14 6 0 -1.251241 8.299386 4.378403 15 6 0 -1.236367 7.070978 3.468121 16 6 0 -1.416648 7.872526 5.805723 17 6 0 -2.172767 7.350921 8.051041 18 6 0 -0.872586 7.022497 7.785897 19 6 0 2.813049 4.542576 11.337329 20 6 0 0.073906 6.393684 8.712180 21 6 0 -0.174363 6.353313 10.086973 22 6 0 0.717539 5.746428 10.949451 23 6 0 1.888254 5.170114 10.448215 24 6 0 2.150202 5.213598 9.076947 25 6 0 1.249508 5.820113 8.221399 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207091 9.216998 1.972979 28 6 0 1.289286 9.684017 0.674067 29 6 0 0.369476 10.570373 0.144970 30 6 0 -0.666695 11.007045 0.957911 31 6 0 -0.744666 10.537906 2.253328 32 1 0 4.037241 12.242221 5.144327 33 1 0 0.133762 12.770100 3.844096 34 1 0 1.064421 7.914943 5.314800 35 1 0 -2.087819 8.945208 4.109637 36 1 0 -2.732579 7.191846 8.956068 37 1 0 -1.064065 6.817157 10.490090 38 1 0 0.522151 5.721132 12.011688 39 1 0 3.056761 4.769702 8.691771 40 1 0 1.444455 5.849712 7.159629 41 1 0 1.945714 8.532841 2.358651 42 1 0 0.472460 10.911534 -0.874152 43 1 0 -1.409206 11.707136 0.604462 44 1 0 -0.910992 10.826166 5.183065 45 1 0 0.174139 9.901054 6.231359 46 1 0 -0.369856 6.454998 3.699073 47 1 0 -2.138624 6.477999 3.608782 48 1 0 -1.178041 7.372885 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818802 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664166 4.216764 4.771021 0.000000 5 N 5.382789 3.464624 5.612606 2.992487 0.000000 6 N 6.163565 4.751069 5.822029 3.125009 1.347904 7 N 7.502782 4.601706 5.714099 4.763683 2.185579 8 N 2.552343 5.219531 7.417942 2.824703 4.495695 9 N 9.330554 12.580876 13.296256 9.059894 10.401649 10 C 7.340832 5.230062 5.844587 4.213709 2.072644 11 C 6.332961 3.368430 5.543914 4.085478 1.346184 12 C 3.972979 2.918725 5.880381 2.416575 1.437975 13 C 3.996034 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793270 2.434532 3.826175 15 C 3.749578 3.990372 5.477048 2.893035 5.031987 16 C 1.734580 4.194293 7.112366 2.968581 4.290551 17 C 1.713660 6.218966 9.489607 5.021358 5.935233 18 C 2.539399 6.260224 8.788106 4.133276 5.437471 19 C 8.174917 11.467674 12.382364 8.029506 9.394241 20 C 3.976433 7.537361 9.529061 4.813581 6.204074 21 C 4.692614 8.592919 10.877551 6.129143 7.179268 22 C 6.063022 9.816733 11.701295 7.012789 8.119405 23 C 6.751544 10.110972 11.320305 6.818587 8.210001 24 C 6.280715 9.233295 10.030048 5.663236 7.369398 25 C 4.968435 7.923019 9.064575 4.532108 6.324440 26 C 5.196108 2.367273 3.612935 2.342014 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656513 28 C 7.499000 4.070732 1.339461 4.009259 4.610981 29 C 7.723534 3.611985 2.343712 4.918388 4.958582 30 C 6.809031 2.344339 3.599315 4.772159 4.416189 31 C 5.508464 1.358186 4.052408 3.662861 3.382542 32 H 8.245920 6.284476 6.279734 4.899076 3.110434 33 H 6.276700 2.707041 5.706323 4.608123 2.128162 34 H 4.198878 4.761283 5.713484 0.969119 3.361267 35 H 2.833449 2.346313 6.086071 3.345493 4.031550 36 H 2.447653 7.109456 10.562905 6.080040 6.841007 37 H 4.415205 8.577317 11.375606 6.623599 7.382761 38 H 6.760813 10.660609 12.741918 8.029913 8.952704 39 H 7.103610 9.694503 9.900807 5.846865 7.722040 40 H 4.904706 7.334314 8.065368 3.682705 5.836875 41 H 6.510431 4.498882 2.587479 2.230358 3.894632 42 H 8.747238 4.499481 2.580169 5.956852 5.918910 43 H 7.236551 2.554084 4.496844 5.736533 5.077271 44 H 3.719159 2.312931 6.376097 3.345704 2.054689 45 H 3.612807 3.890826 6.708403 2.588783 2.049053 46 H 4.228098 4.800591 5.422443 2.540390 5.189302 47 H 3.536857 4.578665 6.415352 3.889748 5.936378 48 H 4.640888 3.726991 4.690209 3.248680 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789163 6.651574 0.000000 9 N 9.721723 11.942472 7.610704 0.000000 10 C 1.318245 1.356455 6.091768 10.757581 0.000000 11 C 2.203851 1.314115 5.746163 11.695588 2.078488 12 C 2.430450 3.584108 3.283105 9.918471 3.457620 13 C 3.221844 4.405797 2.963317 9.986806 4.230462 14 C 4.648973 5.823606 2.467781 10.018829 5.719007 15 C 5.703294 6.883003 3.142088 10.299139 6.731292 16 C 4.935974 6.455214 1.300119 8.868125 6.158529 17 C 6.394577 8.085770 2.300854 7.743566 7.658978 18 C 5.661606 7.580927 1.375931 6.846025 6.970905 19 C 8.792099 11.025212 6.468955 1.158634 9.884900 20 C 6.125203 8.232589 2.455165 5.380106 7.419470 21 C 7.069033 9.143603 3.722330 4.820157 8.319649 22 C 7.816424 9.966069 4.862432 3.501061 9.016404 23 C 7.734716 9.966841 5.073005 2.586768 8.902569 24 C 6.876908 9.133823 4.233120 3.505124 8.061400 25 C 6.021282 8.234975 2.855526 4.824523 7.281145 26 C 3.702400 4.172078 4.422301 11.350020 4.319117 27 C 4.082565 4.502904 5.190486 11.583483 4.515749 28 C 5.068584 4.942448 6.532406 12.913175 5.204860 29 C 5.672072 5.102353 7.190798 13.960972 5.690910 30 C 5.400595 4.801291 6.662736 13.776249 5.528809 31 C 4.468186 4.327006 5.338327 12.531550 4.866861 32 H 2.092486 2.143154 6.809879 10.745511 1.076927 33 H 3.226184 2.143895 6.093659 12.474182 3.137062 34 H 3.386233 5.292490 2.029899 8.173754 4.614621 35 H 5.083473 5.901757 3.315725 10.920562 6.032928 36 H 7.280689 8.951965 3.338923 7.695926 8.525978 37 H 7.417281 9.360910 4.060846 5.622469 8.649443 38 H 8.652854 10.755632 5.819697 3.476952 9.817748 39 H 7.105113 9.360089 4.870885 3.484914 8.220654 40 H 5.547945 7.729003 2.501251 5.639041 6.798066 41 H 3.997212 4.827246 4.948761 10.816049 4.534246 42 H 6.587797 5.791743 8.259889 14.972125 6.464743 43 H 6.157795 5.301267 7.411719 14.657557 6.202019 44 H 3.273981 3.914145 3.771803 10.651476 4.104318 45 H 2.579391 4.189951 2.672809 8.938223 3.785602 46 H 5.611709 7.032355 2.938105 9.551417 6.684053 47 H 6.658600 7.847836 3.447484 10.482979 7.723560 48 H 5.917152 6.798897 4.142326 11.246173 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892303 2.506853 1.498937 2.477774 17 C 7.071925 4.645327 4.779247 3.903468 4.685975 18 C 6.696428 4.258337 4.247305 3.658529 4.333344 19 C 10.704257 8.841620 8.905058 8.891497 9.204076 20 C 7.523766 5.235916 5.261355 4.916232 5.447540 21 C 8.466684 6.264488 6.496410 6.126551 6.741817 22 C 9.421370 7.344403 7.562094 7.319314 7.844901 23 C 9.536812 7.549555 7.604734 7.516075 7.880244 24 C 8.707899 6.719753 6.581236 6.570252 6.810112 25 C 7.670289 5.523561 5.328725 5.212405 5.507985 26 C 3.259594 2.525762 1.516947 2.515472 3.006572 27 C 3.943418 3.625350 2.523350 3.559701 3.579293 28 C 4.531431 4.763605 3.792511 4.700382 4.584063 29 C 4.582511 5.102003 4.331937 5.070115 5.086042 30 C 3.997522 4.386580 3.831889 4.401464 4.703010 31 C 3.290446 3.087008 2.547868 3.127864 3.706356 32 H 3.117408 4.442469 5.132791 6.640830 7.573794 33 H 1.077581 2.830805 3.658675 4.710733 5.873551 34 H 4.603842 2.599570 1.920296 2.527236 3.068570 35 H 4.668593 2.762350 2.159361 1.090497 2.156212 36 H 7.948896 5.591266 5.831109 4.937208 5.689536 37 H 8.607065 6.406931 6.778227 6.291641 7.028667 38 H 10.224492 8.199134 8.518517 8.249809 8.826495 39 H 9.038658 7.190317 6.928530 7.044337 7.142362 40 H 7.165390 5.052526 4.618477 4.582892 4.722873 41 H 4.418947 3.873271 2.715411 3.788723 3.673364 42 H 5.406030 6.148924 5.411201 6.114229 6.043616 43 H 4.481827 5.046265 4.675635 5.087273 5.452006 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691455 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801834 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193558 5.732097 10.294079 6.750918 27 C 4.835446 7.200591 6.552168 10.588690 7.394054 28 C 6.077621 8.476373 7.895284 11.935721 8.770103 29 C 6.520180 8.906954 8.515510 12.945049 9.535679 30 C 5.821420 8.120837 7.908250 12.713391 9.053192 31 C 4.491694 6.768295 6.556202 11.450781 7.717603 32 H 7.019728 8.422470 7.637396 9.956729 7.914732 33 H 5.498908 7.237815 7.041696 11.446365 8.022500 34 H 2.529527 4.276040 3.264166 7.120493 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814708 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586374 2.141196 41 H 4.860432 7.124754 6.299123 9.863628 6.960387 42 H 7.577931 9.966658 9.588024 13.970049 10.605073 43 H 6.461997 8.660899 8.591089 13.577658 9.806502 44 H 3.060617 4.679176 4.609133 9.551280 5.750789 45 H 2.612795 3.914382 3.434868 7.857993 4.297228 46 H 2.746477 4.795080 4.156552 8.493009 5.033084 47 H 2.700463 4.527341 4.398592 9.380584 5.563009 48 H 3.426835 5.714412 5.382093 10.168009 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006721 9.053888 9.029217 7.937263 6.724688 27 C 8.714700 9.636470 9.416521 8.208716 7.112200 28 C 10.091514 11.018849 10.782766 9.556894 8.479008 29 C 10.813083 11.837584 11.731425 10.566278 9.411065 30 C 10.258625 11.376339 11.430809 10.364250 9.128766 31 C 8.899553 10.035878 10.144043 9.126351 7.864615 32 H 8.766219 9.322833 9.097476 8.272120 7.647438 33 H 8.957880 10.007938 10.220196 9.410073 8.289029 34 H 5.171741 6.047486 5.879178 4.757093 3.587603 35 H 6.790271 8.055140 8.380815 7.520631 6.149029 36 H 2.920026 4.238646 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114514 8.760838 7.496312 6.497339 42 H 11.888735 12.904882 12.773581 11.589032 10.452533 43 H 10.959300 12.127319 12.268063 11.252485 9.987169 44 H 6.678125 7.855384 8.218790 7.485596 6.241779 45 H 5.251064 6.310039 6.565200 5.828760 4.665915 46 H 6.391700 7.365629 7.231937 6.067396 4.845293 47 H 6.770585 7.910643 8.043888 7.063537 5.760945 48 H 7.795470 8.883881 8.868131 7.746131 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219409 5.217199 5.837713 6.421927 6.417067 33 H 3.299353 4.156639 4.572552 4.310208 3.475509 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939438 4.025438 36 H 7.237584 8.269569 9.538232 9.933410 9.099129 37 H 8.289507 9.135565 10.493401 11.097890 10.419957 38 H 10.022313 10.652037 12.034726 12.820197 12.310168 39 H 8.176292 8.266914 9.568596 10.673194 10.610427 40 H 5.921104 6.188400 7.535814 8.523243 8.337647 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168974 5.145560 5.204558 4.236074 45 H 3.446106 4.434944 5.672227 6.126196 5.453392 46 H 3.356481 3.618674 4.725460 5.487674 5.321956 47 H 3.999976 4.622961 5.535492 5.919128 5.450317 48 H 2.664986 3.048434 3.806705 4.220465 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842020 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252814 5.157678 0.000000 35 H 2.790453 7.032583 4.431222 3.528523 0.000000 36 H 7.750783 9.266398 8.091050 5.310265 5.194024 37 H 9.043795 9.166887 9.002308 5.702562 6.803444 38 H 10.955899 10.101540 10.795756 7.067898 8.924630 39 H 9.443334 8.329720 9.800522 5.026519 8.055898 40 H 7.130442 7.186666 7.784758 2.795175 5.600135 41 H 3.357011 5.088613 4.841910 3.145996 4.416490 42 H 3.376704 7.120427 5.082406 6.901674 5.937981 43 H 2.127786 7.110588 3.742442 6.533516 4.513869 44 H 2.948578 5.147011 2.581323 3.520629 2.464785 45 H 4.132132 4.646101 3.732570 2.361636 3.245273 46 H 4.347504 7.416415 6.336811 2.607520 3.053049 47 H 4.501468 8.586353 6.694001 3.903177 2.518047 48 H 3.199104 7.636114 5.733033 3.698604 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838701 10.154476 7.450104 5.522666 42 H 10.988248 12.176651 13.891999 11.657941 9.545076 43 H 9.585848 11.034340 13.026404 11.553242 9.242457 44 H 5.546351 6.652826 8.645540 8.045796 5.849789 45 H 4.817972 5.401885 7.141783 6.379177 4.346121 46 H 5.810457 6.836008 8.392486 6.285615 3.953928 47 H 5.427322 6.972955 8.846547 7.466396 5.083474 48 H 6.717022 8.086099 9.876454 7.999758 5.623569 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625735 6.213783 4.689128 0.000000 45 H 4.473071 7.183200 6.118078 1.769820 0.000000 46 H 3.387628 6.440854 6.183997 4.647813 4.310883 47 H 4.739938 6.824272 6.074690 4.784558 4.893270 48 H 3.332807 5.111109 4.706334 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115113678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717087862 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000001 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000211 -0.000001730 -0.000001439 2 9 0.000000044 -0.000000558 -0.000000596 3 9 0.000002382 0.000001707 0.000001083 4 8 0.000000593 0.000000512 0.000000418 5 7 -0.000000840 0.000000445 0.000000810 6 7 -0.000001244 0.000001000 0.000001291 7 7 -0.000001428 0.000001266 0.000001443 8 7 0.000000357 -0.000000613 -0.000000565 9 7 -0.000001107 0.000000413 0.000001029 10 6 -0.000001325 0.000001046 0.000001979 11 6 -0.000001206 0.000000302 0.000001067 12 6 -0.000000691 0.000000056 0.000000050 13 6 0.000000369 0.000000031 0.000000073 14 6 0.000000624 -0.000000636 -0.000000872 15 6 0.000001633 -0.000000444 -0.000000998 16 6 -0.000000249 -0.000000668 -0.000001198 17 6 -0.000000634 -0.000001498 -0.000001581 18 6 -0.000001020 -0.000000928 -0.000000345 19 6 -0.000001055 0.000000240 0.000000652 20 6 -0.000000680 -0.000000624 -0.000000445 21 6 -0.000001343 -0.000000862 -0.000000643 22 6 -0.000001694 -0.000000534 -0.000000137 23 6 -0.000000967 -0.000000098 0.000000352 24 6 -0.000000202 0.000000286 0.000000171 25 6 -0.000000220 0.000000036 0.000000052 26 6 0.000000784 0.000000382 0.000000081 27 6 0.000001425 0.000000901 0.000000462 28 6 0.000001815 0.000001231 0.000000628 29 6 0.000001668 0.000000787 0.000000420 30 6 0.000001205 0.000000160 -0.000000173 31 6 0.000000666 0.000000017 -0.000000344 32 1 -0.000001491 0.000001767 0.000002378 33 1 -0.000001113 0.000000165 0.000000503 34 1 0.000000346 0.000000362 0.000000202 35 1 0.000000480 -0.000000885 -0.000001129 36 1 -0.000000968 -0.000001868 -0.000001948 37 1 -0.000001608 -0.000001433 -0.000000976 38 1 -0.000001922 -0.000000922 -0.000000321 39 1 0.000000196 0.000000712 0.000000781 40 1 0.000000400 0.000000243 0.000000084 41 1 0.000001544 0.000001165 0.000000821 42 1 0.000002029 0.000001020 0.000000448 43 1 0.000000952 -0.000000057 -0.000000379 44 1 -0.000000934 -0.000000575 -0.000000274 45 1 -0.000001036 -0.000000215 0.000000158 46 1 0.000001836 -0.000000061 -0.000000632 47 1 0.000001835 -0.000000851 -0.000001517 48 1 0.000002003 -0.000000192 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000064 Search for a local minimum. Step number 133 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 123 124 125 126 127 128 129 130 131 132 133 DE= 2.41D-11 DEPred=-9.64D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00049 0.00154 0.00310 0.00556 0.00572 Eigenvalues --- 0.00730 0.00796 0.01076 0.01385 0.01503 Eigenvalues --- 0.01569 0.01749 0.01794 0.01847 0.01938 Eigenvalues --- 0.02005 0.02079 0.02114 0.02150 0.02164 Eigenvalues --- 0.02193 0.02217 0.02227 0.02275 0.02312 Eigenvalues --- 0.02373 0.02382 0.02477 0.02542 0.02675 Eigenvalues --- 0.02853 0.03184 0.03460 0.04042 0.04296 Eigenvalues --- 0.04398 0.04915 0.04967 0.05287 0.05376 Eigenvalues --- 0.05573 0.05665 0.05778 0.05894 0.06798 Eigenvalues --- 0.07583 0.07966 0.08078 0.09185 0.10495 Eigenvalues --- 0.11210 0.13301 0.13745 0.14015 0.14651 Eigenvalues --- 0.14825 0.15087 0.15346 0.15524 0.15698 Eigenvalues --- 0.15857 0.15906 0.16003 0.16253 0.16660 Eigenvalues --- 0.17027 0.17928 0.18111 0.19416 0.20427 Eigenvalues --- 0.21103 0.21839 0.22018 0.22458 0.22966 Eigenvalues --- 0.22998 0.23449 0.23635 0.23942 0.24397 Eigenvalues --- 0.24537 0.25203 0.25683 0.25967 0.26399 Eigenvalues --- 0.27590 0.27719 0.29093 0.30075 0.30902 Eigenvalues --- 0.31818 0.32487 0.33115 0.35020 0.36278 Eigenvalues --- 0.37022 0.37571 0.38491 0.39126 0.40959 Eigenvalues --- 0.42173 0.43495 0.43784 0.44345 0.45194 Eigenvalues --- 0.45783 0.46156 0.46609 0.46687 0.47551 Eigenvalues --- 0.47788 0.48428 0.49101 0.49427 0.49978 Eigenvalues --- 0.50408 0.50848 0.51045 0.53056 0.53335 Eigenvalues --- 0.54649 0.57558 0.57706 0.58900 0.60231 Eigenvalues --- 0.61270 0.62188 0.62993 0.63715 0.64323 Eigenvalues --- 0.64686 0.65429 0.67030 0.69694 0.73293 Eigenvalues --- 0.76079 1.28271 1.71668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-8.38837543D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.91767884D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 -0.00000 -0.00000 1.90327 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 -0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.520764D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905004 8.064246 6.675675 2 9 0 -1.752084 11.004205 3.035852 3 9 0 2.296316 9.258784 -0.100030 4 8 0 1.182295 8.323104 4.443767 5 7 0 1.088872 11.261545 5.002162 6 7 0 2.345380 11.047022 5.440354 7 7 0 2.230186 12.965963 4.247764 8 7 0 -0.469179 7.321269 6.504808 9 7 0 3.560785 4.031885 12.060180 10 6 0 2.985823 12.095754 4.963109 11 6 0 1.043373 12.403339 4.290509 12 6 0 0.041205 10.303142 5.229385 13 6 0 0.060699 9.131443 4.219258 14 6 0 -1.251245 8.299386 4.378402 15 6 0 -1.236373 7.070979 3.468119 16 6 0 -1.416653 7.872524 5.805721 17 6 0 -2.172770 7.350917 8.051039 18 6 0 -0.872589 7.022493 7.785894 19 6 0 2.813057 4.542590 11.337327 20 6 0 0.073905 6.393682 8.712177 21 6 0 -0.174361 6.353316 10.086970 22 6 0 0.717544 5.746436 10.949449 23 6 0 1.888259 5.170121 10.448212 24 6 0 2.150202 5.213598 9.076943 25 6 0 1.249506 5.820109 8.221396 26 6 0 0.169079 9.642184 2.794994 27 6 0 1.207092 9.216998 1.972982 28 6 0 1.289289 9.684018 0.674070 29 6 0 0.369481 10.570376 0.144972 30 6 0 -0.666691 11.007049 0.957911 31 6 0 -0.744665 10.537908 2.253328 32 1 0 4.037241 12.242212 5.144338 33 1 0 0.133767 12.770096 3.844093 34 1 0 1.064414 7.914939 5.314800 35 1 0 -2.087822 8.945210 4.109638 36 1 0 -2.732581 7.191842 8.956067 37 1 0 -1.064062 6.817161 10.490088 38 1 0 0.522160 5.721145 12.011687 39 1 0 3.056760 4.769701 8.691767 40 1 0 1.444450 5.849703 7.159625 41 1 0 1.945712 8.532839 2.358654 42 1 0 0.472468 10.911537 -0.874150 43 1 0 -1.409201 11.707141 0.604463 44 1 0 -0.910995 10.826164 5.183064 45 1 0 0.174134 9.901051 6.231361 46 1 0 -0.369859 6.455000 3.699065 47 1 0 -2.138627 6.477997 3.608785 48 1 0 -1.178053 7.372886 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818806 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216765 4.771020 0.000000 5 N 5.382788 3.464626 5.612605 2.992486 0.000000 6 N 6.163562 4.751071 5.822033 3.125010 1.347903 7 N 7.502783 4.601707 5.714094 4.763679 2.185579 8 N 2.552342 5.219533 7.417939 2.824700 4.495692 9 N 9.330554 12.580871 13.296242 9.059885 10.401632 10 C 7.340830 5.230064 5.844587 4.213706 2.072644 11 C 6.332963 3.368430 5.543909 4.085475 1.346185 12 C 3.972979 2.918727 5.880381 2.416575 1.437975 13 C 3.996034 2.862494 4.865229 1.400641 2.491468 14 C 2.840365 3.060936 5.793271 2.434533 3.826175 15 C 3.749576 3.990373 5.477049 2.893036 5.031987 16 C 1.734579 4.194295 7.112366 2.968580 4.290551 17 C 1.713660 6.218971 9.489606 5.021356 5.935232 18 C 2.539399 6.260227 8.788103 4.133273 5.437468 19 C 8.174917 11.467671 12.382352 8.029498 9.394226 20 C 3.976433 7.537362 9.529057 4.813576 6.204068 21 C 4.692614 8.592919 10.877544 6.129137 7.179258 22 C 6.063022 9.816732 11.701286 7.012782 8.119392 23 C 6.751545 10.110970 11.320296 6.818581 8.209989 24 C 6.280715 9.233295 10.030041 5.663231 7.369391 25 C 4.968436 7.923021 9.064570 4.532105 6.324436 26 C 5.196110 2.367273 3.612935 2.342014 2.887896 27 C 6.352440 3.616700 2.342122 2.627630 3.656512 28 C 7.499001 4.070732 1.339461 4.009259 4.610981 29 C 7.723537 3.611985 2.343713 4.918388 4.958582 30 C 6.809035 2.344339 3.599316 4.772159 4.416190 31 C 5.508468 1.358186 4.052409 3.662862 3.382543 32 H 8.245917 6.284478 6.279734 4.899074 3.110434 33 H 6.276704 2.707039 5.706316 4.608119 2.128163 34 H 4.198875 4.761284 5.713483 0.969119 3.361267 35 H 2.833449 2.346315 6.086074 3.345493 4.031550 36 H 2.447653 7.109461 10.562905 6.080037 6.841005 37 H 4.415204 8.577316 11.375600 6.623592 7.382751 38 H 6.760813 10.660606 12.741908 8.029905 8.952689 39 H 7.103610 9.694503 9.900800 5.846861 7.722034 40 H 4.904707 7.334318 8.065365 3.682705 5.836876 41 H 6.510430 4.498882 2.587479 2.230357 3.894631 42 H 8.747242 4.499482 2.580169 5.956852 5.918911 43 H 7.236555 2.554083 4.496845 5.736533 5.077271 44 H 3.719159 2.312931 6.376097 3.345704 2.054690 45 H 3.612805 3.890828 6.708403 2.588783 2.049053 46 H 4.228101 4.800589 5.422436 2.540388 5.189300 47 H 3.536854 4.578670 6.415356 3.889747 5.936378 48 H 4.640886 3.726990 4.690217 3.248687 5.187291 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789160 6.651571 0.000000 9 N 9.721700 11.942449 7.610703 0.000000 10 C 1.318244 1.356455 6.091764 10.757554 0.000000 11 C 2.203851 1.314116 5.746162 11.695571 2.078488 12 C 2.430450 3.584108 3.283104 9.918461 3.457620 13 C 3.221845 4.405796 2.963316 9.986798 4.230462 14 C 4.648974 5.823605 2.467781 10.018827 5.719007 15 C 5.703296 6.883002 3.142087 10.299142 6.731292 16 C 4.935972 6.455214 1.300120 8.868125 6.158527 17 C 6.394572 8.085770 2.300854 7.743567 7.658973 18 C 5.661600 7.580925 1.375931 6.846025 6.970899 19 C 8.792079 11.025192 6.468954 1.158634 9.884877 20 C 6.125194 8.232582 2.455165 5.380106 7.419461 21 C 7.069018 9.143592 3.722329 4.820156 8.319634 22 C 7.816405 9.966054 4.862432 3.501061 9.016385 23 C 7.734699 9.966826 5.073005 2.586767 8.902550 24 C 6.876897 9.133812 4.233120 3.505124 8.061387 25 C 6.021275 8.234969 2.855527 4.824522 7.281137 26 C 3.702403 4.172076 4.422300 11.350012 4.319117 27 C 4.082568 4.502899 5.190484 11.583472 4.515748 28 C 5.068587 4.942443 6.532405 12.913164 5.204859 29 C 5.672075 5.102349 7.190798 13.960962 5.690911 30 C 5.400598 4.801289 6.662736 13.776241 5.528810 31 C 4.468189 4.327005 5.338328 12.531543 4.866861 32 H 2.092486 2.143153 6.809874 10.745480 1.076927 33 H 3.226184 2.143896 6.093658 12.474168 3.137062 34 H 3.386235 5.292489 2.029895 8.173746 4.614620 35 H 5.083474 5.901757 3.315725 10.920560 6.032928 36 H 7.280683 8.951964 3.338923 7.695927 8.525973 37 H 7.417266 9.360900 4.060845 5.622469 8.649429 38 H 8.652833 10.755615 5.819696 3.476952 9.817725 39 H 7.105105 9.360080 4.870886 3.484913 8.220643 40 H 5.547945 7.729002 2.501253 5.639040 6.798063 41 H 3.997215 4.827240 4.948758 10.816037 4.534245 42 H 6.587801 5.791739 8.259889 14.972114 6.464744 43 H 6.157798 5.301266 7.411720 14.657550 6.202020 44 H 3.273982 3.914147 3.771803 10.651467 4.104319 45 H 2.579389 4.189951 2.672808 8.938212 3.785601 46 H 5.611709 7.032350 2.938109 9.551424 6.684049 47 H 6.658600 7.847836 3.447479 10.482978 7.723559 48 H 5.917159 6.798900 4.142327 11.246178 6.789025 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702704 2.531727 1.561679 0.000000 15 C 5.857271 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477773 17 C 7.071925 4.645326 4.779247 3.903468 4.685975 18 C 6.696427 4.258335 4.247304 3.658529 4.333344 19 C 10.704242 8.841611 8.905052 8.891496 9.204078 20 C 7.523762 5.235913 5.261352 4.916232 5.447541 21 C 8.466677 6.264482 6.496406 6.126550 6.741817 22 C 9.421359 7.344395 7.562089 7.319313 7.844903 23 C 9.536801 7.549547 7.604729 7.516074 7.880246 24 C 8.707892 6.719749 6.581233 6.570252 6.810114 25 C 7.670285 5.523559 5.328724 5.212405 5.507986 26 C 3.259591 2.525762 1.516948 2.515473 3.006574 27 C 3.943413 3.625350 2.523350 3.559702 3.579295 28 C 4.531426 4.763604 3.792510 4.700383 4.584065 29 C 4.582506 5.102003 4.331938 5.070117 5.086045 30 C 3.997518 4.386581 3.831889 4.401466 4.703013 31 C 3.290444 3.087008 2.547869 3.127866 3.706358 32 H 3.117407 4.442468 5.132791 6.640830 7.573794 33 H 1.077581 2.830806 3.658673 4.710732 5.873549 34 H 4.603841 2.599570 1.920296 2.527235 3.068569 35 H 4.668592 2.762349 2.159361 1.090498 2.156213 36 H 7.948896 5.591265 5.831108 4.937208 5.689536 37 H 8.607058 6.406924 6.778222 6.291640 7.028667 38 H 10.224479 8.199124 8.518511 8.249808 8.826497 39 H 9.038651 7.190315 6.928528 7.044337 7.142364 40 H 7.165391 5.052528 4.618478 4.582894 4.722874 41 H 4.418942 3.873270 2.715410 3.788723 3.673366 42 H 5.406026 6.148925 5.411201 6.114232 6.043619 43 H 4.481824 5.046266 4.675636 5.087275 5.452008 44 H 2.665275 1.087374 2.178346 2.673548 4.141053 45 H 3.283889 1.087797 2.157248 2.833812 4.199326 46 H 6.142456 4.161616 2.760313 2.154089 1.087939 47 H 6.760144 4.691455 3.500069 2.167305 1.088796 48 H 5.807269 4.235996 2.801837 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718650 6.598853 5.687405 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447625 2.416316 23 C 6.306991 5.195600 4.259283 1.428136 2.793349 24 C 5.522068 4.930385 3.751822 2.449278 2.415918 25 C 4.142016 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193558 5.732097 10.294072 6.750916 27 C 4.835446 7.200590 6.552166 10.588681 7.394050 28 C 6.077621 8.476373 7.895282 11.935711 8.770099 29 C 6.520181 8.906956 8.515510 12.945040 9.535677 30 C 5.821422 8.120840 7.908251 12.713384 9.053191 31 C 4.491696 6.768297 6.556203 11.450775 7.717603 32 H 7.019726 8.422465 7.637389 9.956702 7.914721 33 H 5.498909 7.237818 7.041697 11.446353 8.022498 34 H 2.529524 4.276036 3.264161 7.120486 3.851948 35 H 2.116087 4.252486 4.323019 9.779630 5.689176 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731865 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636394 2.663075 3.397058 39 H 6.161833 5.866957 4.619032 2.666450 3.396344 40 H 3.756430 4.016533 2.671389 4.586373 2.141197 41 H 4.860431 7.124752 6.299120 9.863617 6.960382 42 H 7.577933 9.966660 9.588025 13.970040 10.605071 43 H 6.461999 8.660902 8.591091 13.577652 9.806502 44 H 3.060617 4.679177 4.609134 9.551273 5.750788 45 H 2.612794 3.914380 3.434865 7.857984 4.297224 46 H 2.746480 4.795084 4.156556 8.493016 5.033089 47 H 2.700460 4.527337 4.398588 9.380583 5.563005 48 H 3.426835 5.714411 5.382093 10.168013 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406075 1.382414 0.000000 26 C 8.006717 9.053883 9.029212 7.937260 6.724687 27 C 8.714694 9.636463 9.416513 8.208711 7.112196 28 C 10.091509 11.018841 10.782759 9.556888 8.479004 29 C 10.813080 11.837579 11.731419 10.566274 9.411063 30 C 10.258623 11.376334 11.430805 10.364248 9.128766 31 C 8.899551 10.035874 10.144040 9.126349 7.864615 32 H 8.766203 9.322811 9.097455 8.272105 7.647428 33 H 8.957875 10.007931 10.220188 9.410068 8.289027 34 H 5.171735 6.047478 5.879172 4.757089 3.587600 35 H 6.790269 8.055138 8.380814 7.520631 6.149030 36 H 2.920027 4.238647 5.259848 5.269689 4.275326 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142608 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304933 9.114505 8.760829 7.496305 6.497334 42 H 11.888731 12.904876 12.773575 11.589027 10.452530 43 H 10.959299 12.127316 12.268059 11.252483 9.987169 44 H 6.678121 7.855378 8.218785 7.485594 6.241779 45 H 5.251057 6.310030 6.565193 5.828756 4.665914 46 H 6.391705 7.365635 7.231943 6.067402 4.845298 47 H 6.770581 7.910641 8.043886 7.063534 5.760941 48 H 7.795471 8.883884 8.868135 7.746136 6.474177 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382614 0.000000 30 C 2.436440 2.783112 2.378410 1.387518 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219410 5.217199 5.837713 6.421928 6.417068 33 H 3.299347 4.156632 4.572544 4.310201 3.475502 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703269 3.936448 4.873792 4.939441 4.025441 36 H 7.237584 8.269568 9.538232 9.933412 9.099132 37 H 8.289503 9.135560 10.493395 11.097887 10.419955 38 H 10.022307 10.652029 12.034717 12.820190 12.310163 39 H 8.176290 8.266909 9.568591 10.673190 10.610425 40 H 5.921105 6.188399 7.535813 8.523243 8.337648 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159457 43 H 3.399036 3.862466 3.373384 2.160342 1.079989 44 H 2.875978 4.168973 5.145559 5.204558 4.236074 45 H 3.446107 4.434943 5.672227 6.126197 5.453392 46 H 3.356477 3.618669 4.725455 5.487669 5.321952 47 H 3.999979 4.622965 5.535497 5.919136 5.450324 48 H 2.664991 3.048442 3.806712 4.220471 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842022 0.000000 33 H 2.878340 4.148060 0.000000 34 H 4.418749 5.252814 5.157677 0.000000 35 H 2.790455 7.032583 4.431222 3.528522 0.000000 36 H 7.750785 9.266391 8.091054 5.310260 5.194025 37 H 9.043792 9.166871 9.002304 5.702555 6.803442 38 H 10.955894 10.101515 10.795747 7.067890 8.924628 39 H 9.443333 8.329707 9.800518 5.026517 8.055899 40 H 7.130444 7.186663 7.784760 2.795176 5.600137 41 H 3.357011 5.088612 4.841903 3.145996 4.416491 42 H 3.376705 7.120428 5.082399 6.901674 5.937985 43 H 2.127786 7.110590 3.742436 6.533517 4.513872 44 H 2.948578 5.147012 2.581326 3.520628 2.464783 45 H 4.132133 4.646100 3.732572 2.361635 3.245272 46 H 4.347501 7.416412 6.336806 2.607520 3.053049 47 H 4.501473 8.586352 6.694001 3.903173 2.518049 48 H 3.199107 7.636120 5.733032 3.698609 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472530 0.000000 41 H 8.198205 8.838694 10.154466 7.450098 5.522663 42 H 10.988250 12.176648 13.891992 11.657936 9.545075 43 H 9.585852 11.034338 13.026399 11.553240 9.242459 44 H 5.546352 6.652822 8.645533 8.045795 5.849793 45 H 4.817970 5.401876 7.141772 6.379175 4.346124 46 H 5.810462 6.836013 8.392493 6.285620 3.953932 47 H 5.427319 6.972951 8.846546 7.466393 5.083469 48 H 6.717021 8.086099 9.876456 7.999763 5.623573 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521896 0.000000 44 H 4.625733 6.213784 4.689128 0.000000 45 H 4.473069 7.183201 6.118079 1.769821 0.000000 46 H 3.387623 6.440849 6.183993 4.647812 4.310883 47 H 4.739940 6.824280 6.074698 4.784557 4.893267 48 H 3.332816 5.111114 4.706335 4.428246 4.766203 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395150 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118204936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720179065 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000011 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000718 -0.000001596 -0.000001394 2 9 -0.000000152 -0.000000513 -0.000000373 3 9 0.000002250 0.000001829 0.000001228 4 8 0.000000368 0.000000282 0.000000833 5 7 -0.000001737 0.000000865 0.000000495 6 7 -0.000001242 0.000000377 0.000001389 7 7 -0.000002098 0.000000915 0.000001476 8 7 -0.000000047 -0.000000465 -0.000000410 9 7 -0.000001207 0.000000382 0.000000968 10 6 -0.000000852 0.000001861 0.000001738 11 6 -0.000000502 0.000000252 0.000001282 12 6 -0.000000618 -0.000000169 0.000000074 13 6 0.000000368 0.000000334 0.000000077 14 6 0.000000574 -0.000000402 -0.000000915 15 6 0.000001799 -0.000000462 -0.000001237 16 6 0.000000576 -0.000001127 -0.000000838 17 6 -0.000000477 -0.000001481 -0.000001515 18 6 -0.000000660 -0.000000885 -0.000001076 19 6 -0.000000834 0.000000175 0.000000851 20 6 -0.000000688 -0.000000559 -0.000000511 21 6 -0.000001177 -0.000000935 -0.000000444 22 6 -0.000001715 -0.000000550 -0.000000121 23 6 -0.000001217 0.000000011 0.000000379 24 6 -0.000000297 0.000000288 0.000000131 25 6 -0.000000298 0.000000050 -0.000000114 26 6 0.000000825 0.000000286 0.000000184 27 6 0.000001162 0.000001052 0.000000367 28 6 0.000001576 0.000001456 0.000000314 29 6 0.000001783 0.000000589 0.000000691 30 6 0.000001540 0.000000056 -0.000000504 31 6 0.000001001 -0.000000306 -0.000000409 32 1 -0.000001486 0.000001693 0.000002441 33 1 -0.000000940 0.000000047 0.000000609 34 1 0.000000504 0.000000522 -0.000000212 35 1 0.000000584 -0.000001027 -0.000001178 36 1 -0.000001178 -0.000001903 -0.000001812 37 1 -0.000001600 -0.000001395 -0.000000948 38 1 -0.000001912 -0.000000952 -0.000000422 39 1 0.000000263 0.000000725 0.000000760 40 1 0.000000378 0.000000283 0.000000172 41 1 0.000001648 0.000001084 0.000000877 42 1 0.000001959 0.000001006 0.000000624 43 1 0.000000942 -0.000000053 -0.000000409 44 1 -0.000000754 -0.000000464 -0.000000180 45 1 -0.000001123 -0.000000105 -0.000000004 46 1 0.000001753 0.000000020 -0.000000528 47 1 0.000001705 -0.000000930 -0.000001554 48 1 0.000001973 -0.000000162 -0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000127 Search for a local minimum. Step number 134 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 Trust test= 0.00D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00215 0.00332 0.00395 0.00541 0.00702 Eigenvalues --- 0.00821 0.00905 0.01226 0.01336 0.01528 Eigenvalues --- 0.01600 0.01715 0.01905 0.01991 0.02060 Eigenvalues --- 0.02089 0.02120 0.02133 0.02143 0.02170 Eigenvalues --- 0.02202 0.02221 0.02249 0.02292 0.02337 Eigenvalues --- 0.02365 0.02372 0.02498 0.02633 0.02732 Eigenvalues --- 0.02786 0.03479 0.03889 0.04229 0.04374 Eigenvalues --- 0.04664 0.05023 0.05206 0.05355 0.05568 Eigenvalues --- 0.05647 0.05760 0.05773 0.05900 0.06743 Eigenvalues --- 0.07837 0.08560 0.08881 0.09531 0.10648 Eigenvalues --- 0.13172 0.13611 0.13793 0.14325 0.14704 Eigenvalues --- 0.14888 0.15053 0.15503 0.15593 0.15660 Eigenvalues --- 0.15870 0.15964 0.16000 0.16341 0.17322 Eigenvalues --- 0.17380 0.18197 0.19039 0.19772 0.20637 Eigenvalues --- 0.21245 0.21805 0.22102 0.22265 0.22702 Eigenvalues --- 0.23242 0.23595 0.23961 0.24244 0.24736 Eigenvalues --- 0.24801 0.25433 0.25760 0.26733 0.27558 Eigenvalues --- 0.27785 0.28088 0.29632 0.30280 0.32051 Eigenvalues --- 0.33610 0.34499 0.35685 0.36359 0.36716 Eigenvalues --- 0.37110 0.38121 0.38783 0.40439 0.42011 Eigenvalues --- 0.42847 0.43832 0.44502 0.44858 0.45249 Eigenvalues --- 0.45697 0.46138 0.46848 0.47333 0.47534 Eigenvalues --- 0.47773 0.48473 0.49353 0.49565 0.50099 Eigenvalues --- 0.50431 0.51400 0.52203 0.52567 0.53190 Eigenvalues --- 0.53357 0.54524 0.57058 0.58158 0.59749 Eigenvalues --- 0.60295 0.61113 0.62422 0.63299 0.63663 Eigenvalues --- 0.64524 0.65767 0.66137 0.67138 0.71790 Eigenvalues --- 0.73169 0.76195 1.33862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.13935301D-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= 2.15254839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90327 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 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0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.655602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064251 6.675676 2 9 0 -1.752087 11.004202 3.035854 3 9 0 2.296308 9.258785 -0.100037 4 8 0 1.182298 8.323106 4.443765 5 7 0 1.088874 11.261546 5.002162 6 7 0 2.345382 11.047022 5.440354 7 7 0 2.230189 12.965965 4.247767 8 7 0 -0.469177 7.321269 6.504809 9 7 0 3.560778 4.031877 12.060183 10 6 0 2.985826 12.095755 4.963112 11 6 0 1.043376 12.403340 4.290511 12 6 0 0.041207 10.303144 5.229383 13 6 0 0.060701 9.131444 4.219257 14 6 0 -1.251242 8.299385 4.378402 15 6 0 -1.236366 7.070977 3.468119 16 6 0 -1.416649 7.872525 5.805721 17 6 0 -2.172767 7.350923 8.051040 18 6 0 -0.872588 7.022495 7.785896 19 6 0 2.813053 4.542584 11.337329 20 6 0 0.073905 6.393684 8.712179 21 6 0 -0.174363 6.353313 10.086971 22 6 0 0.717539 5.746431 10.949450 23 6 0 1.888256 5.170118 10.448214 24 6 0 2.150202 5.213600 9.076945 25 6 0 1.249508 5.820113 8.221398 26 6 0 0.169078 9.642184 2.794993 27 6 0 1.207089 9.216999 1.972978 28 6 0 1.289283 9.684018 0.674065 29 6 0 0.369473 10.570374 0.144969 30 6 0 -0.666697 11.007046 0.957910 31 6 0 -0.744668 10.537906 2.253328 32 1 0 4.037243 12.242214 5.144343 33 1 0 0.133771 12.770097 3.844093 34 1 0 1.064420 7.914942 5.314797 35 1 0 -2.087820 8.945206 4.109635 36 1 0 -2.732579 7.191850 8.956068 37 1 0 -1.064065 6.817156 10.490089 38 1 0 0.522152 5.721135 12.011687 39 1 0 3.056763 4.769707 8.691770 40 1 0 1.444453 5.849711 7.159628 41 1 0 1.945712 8.532841 2.358649 42 1 0 0.472456 10.911535 -0.874153 43 1 0 -1.409209 11.707137 0.604462 44 1 0 -0.910993 10.826167 5.183062 45 1 0 0.174133 9.901053 6.231359 46 1 0 -0.369855 6.454998 3.699072 47 1 0 -2.138622 6.477997 3.608780 48 1 0 -1.178040 7.372884 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818800 0.000000 3 F 8.625010 5.410156 0.000000 4 O 4.664166 4.216764 4.771021 0.000000 5 N 5.382785 3.464629 5.612608 2.992484 0.000000 6 N 6.163559 4.751074 5.822038 3.125007 1.347904 7 N 7.502780 4.601713 5.714101 4.763678 2.185579 8 N 2.552343 5.219532 7.417942 2.824704 4.495694 9 N 9.330555 12.580873 13.296255 9.059892 10.401639 10 C 7.340826 5.230070 5.844597 4.213706 2.072645 11 C 6.332960 3.368436 5.543913 4.085473 1.346184 12 C 3.972976 2.918725 5.880381 2.416575 1.437975 13 C 3.996033 2.862493 4.865229 1.400641 2.491468 14 C 2.840365 3.060935 5.793269 2.434533 3.826175 15 C 3.749580 3.990374 5.477046 2.893034 5.031987 16 C 1.734580 4.194293 7.112366 2.968581 4.290550 17 C 1.713660 6.218964 9.489606 5.021358 5.935229 18 C 2.539398 6.260224 8.788107 4.133277 5.437468 19 C 8.174918 11.467672 12.382363 8.029504 9.394232 20 C 3.976433 7.537360 9.529062 4.813581 6.204069 21 C 4.692614 8.592918 10.877551 6.129143 7.179262 22 C 6.063022 9.816732 11.701295 7.012788 8.119398 23 C 6.751545 10.110970 11.320305 6.818586 8.209993 24 C 6.280715 9.233294 10.030048 5.663235 7.369391 25 C 4.968435 7.923018 9.064576 4.532108 6.324435 26 C 5.196107 2.367273 3.612935 2.342014 2.887898 27 C 6.352439 3.616700 2.342122 2.627631 3.656515 28 C 7.498999 4.070732 1.339461 4.009259 4.610985 29 C 7.723532 3.611985 2.343712 4.918388 4.958586 30 C 6.809030 2.344339 3.599315 4.772159 4.416194 31 C 5.508463 1.358186 4.052408 3.662861 3.382547 32 H 8.245914 6.284484 6.279747 4.899074 3.110435 33 H 6.276701 2.707045 5.706315 4.608117 2.128162 34 H 4.198878 4.761284 5.713483 0.969119 3.361264 35 H 2.833449 2.346314 6.086070 3.345493 4.031553 36 H 2.447652 7.109453 10.562904 6.080039 6.841001 37 H 4.415205 8.577316 11.375606 6.623599 7.382756 38 H 6.760813 10.660608 12.741917 8.029913 8.952697 39 H 7.103610 9.694501 9.900807 5.846864 7.722031 40 H 4.904707 7.334314 8.065369 3.682706 5.836870 41 H 6.510431 4.498883 2.587479 2.230359 3.894632 42 H 8.747237 4.499481 2.580169 5.956852 5.918915 43 H 7.236549 2.554084 4.496843 5.736533 5.077276 44 H 3.719159 2.312929 6.376095 3.345704 2.054689 45 H 3.612799 3.890825 6.708406 2.588785 2.049053 46 H 4.228100 4.800592 5.422442 2.540389 5.189300 47 H 3.536862 4.578667 6.415350 3.889748 5.936378 48 H 4.640891 3.726992 4.690207 3.248679 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789160 6.651572 0.000000 9 N 9.721707 11.942455 7.610704 0.000000 10 C 1.318245 1.356455 6.091765 10.757561 0.000000 11 C 2.203851 1.314115 5.746163 11.695577 2.078488 12 C 2.430450 3.584108 3.283106 9.918468 3.457620 13 C 3.221845 4.405796 2.963318 9.986804 4.230463 14 C 4.648974 5.823607 2.467781 10.018828 5.719008 15 C 5.703294 6.883003 3.142087 10.299140 6.731293 16 C 4.935971 6.455214 1.300119 8.868126 6.158527 17 C 6.394568 8.085765 2.300854 7.743567 7.658970 18 C 5.661600 7.580924 1.375932 6.846026 6.970899 19 C 8.792084 11.025197 6.468954 1.158634 9.884882 20 C 6.125194 8.232582 2.455165 5.380107 7.419461 21 C 7.069022 9.143596 3.722330 4.820157 8.319638 22 C 7.816411 9.966059 4.862432 3.501061 9.016390 23 C 7.734703 9.966829 5.073005 2.586768 8.902553 24 C 6.876896 9.133811 4.233119 3.505125 8.061386 25 C 6.021273 8.234967 2.855525 4.824524 7.281134 26 C 3.702405 4.172080 4.422302 11.350019 4.319123 27 C 4.082572 4.502904 5.190487 11.583482 4.515756 28 C 5.068593 4.942452 6.532407 12.913174 5.204869 29 C 5.672082 5.102359 7.190798 13.960970 5.690922 30 C 5.400604 4.801299 6.662737 13.776248 5.528821 31 C 4.468193 4.327012 5.338328 12.531548 4.866869 32 H 2.092486 2.143154 6.809875 10.745487 1.076928 33 H 3.226183 2.143895 6.093660 12.474173 3.137062 34 H 3.386230 5.292486 2.029900 8.173752 4.614617 35 H 5.083475 5.901761 3.315726 10.920562 6.032931 36 H 7.280679 8.951958 3.338922 7.695928 8.525968 37 H 7.417271 9.360905 4.060846 5.622469 8.649433 38 H 8.652841 10.755622 5.819697 3.476952 9.817733 39 H 7.105101 9.360076 4.870885 3.484915 8.220639 40 H 5.547938 7.728996 2.501250 5.639042 6.798057 41 H 3.997218 4.827243 4.948762 10.816048 4.534250 42 H 6.587807 5.791750 8.259889 14.972123 6.464756 43 H 6.157804 5.301277 7.411720 14.657555 6.202031 44 H 3.273981 3.914145 3.771808 10.651475 4.104318 45 H 2.579391 4.189951 2.672809 8.938220 3.785603 46 H 5.611708 7.032353 2.938104 9.551417 6.684051 47 H 6.658600 7.847837 3.447483 10.482981 7.723561 48 H 5.917154 6.798898 4.142326 11.246174 6.789022 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498937 2.477774 17 C 7.071922 4.645324 4.779246 3.903468 4.685977 18 C 6.696426 4.258337 4.247305 3.658530 4.333345 19 C 10.704246 8.841617 8.905056 8.891496 9.204077 20 C 7.523762 5.235916 5.261355 4.916232 5.447540 21 C 8.466680 6.264487 6.496410 6.126551 6.741817 22 C 9.421363 7.344401 7.562093 7.319314 7.844902 23 C 9.536804 7.549552 7.604733 7.516074 7.880244 24 C 8.707891 6.719751 6.581235 6.570251 6.810112 25 C 7.670283 5.523560 5.328725 5.212404 5.507984 26 C 3.259594 2.525763 1.516947 2.515472 3.006572 27 C 3.943416 3.625351 2.523350 3.559700 3.579292 28 C 4.531430 4.763605 3.792511 4.700381 4.584062 29 C 4.582513 5.102003 4.331937 5.070114 5.086042 30 C 3.997526 4.386581 3.831889 4.401464 4.703011 31 C 3.290450 3.087008 2.547868 3.127864 3.706357 32 H 3.117408 4.442469 5.132793 6.640831 7.573795 33 H 1.077581 2.830805 3.658672 4.710734 5.873551 34 H 4.603838 2.599571 1.920297 2.527236 3.068568 35 H 4.668596 2.762351 2.159361 1.090497 2.156212 36 H 7.948892 5.591262 5.831107 4.937208 5.689538 37 H 8.607062 6.406930 6.778226 6.291642 7.028667 38 H 10.224485 8.199132 8.518516 8.249809 8.826495 39 H 9.038648 7.190315 6.928529 7.044336 7.142361 40 H 7.165385 5.052525 4.618477 4.582891 4.722872 41 H 4.418943 3.873271 2.715411 3.788722 3.673363 42 H 5.406032 6.148924 5.411201 6.114229 6.043616 43 H 4.481833 5.046266 4.675636 5.087273 5.452007 44 H 2.665272 1.087374 2.178346 2.673552 4.141057 45 H 3.283887 1.087797 2.157248 2.833811 4.199325 46 H 6.142458 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500070 2.167306 1.088796 48 H 5.807268 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366979 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193557 5.732098 10.294077 6.750919 27 C 4.835446 7.200591 6.552168 10.588689 7.394054 28 C 6.077620 8.476372 7.895284 11.935720 8.770103 29 C 6.520179 8.906952 8.515510 12.945047 9.535679 30 C 5.821420 8.120836 7.908250 12.713389 9.053192 31 C 4.491694 6.768293 6.556202 11.450779 7.717603 32 H 7.019726 8.422460 7.637388 9.956707 7.914721 33 H 5.498909 7.237815 7.041696 11.446358 8.022499 34 H 2.529528 4.276040 3.264167 7.120492 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075996 2.203985 6.591134 2.927952 37 H 4.814708 2.731865 2.718729 4.574226 2.152967 38 H 6.848463 5.060190 4.636395 2.663075 3.397058 39 H 6.161832 5.866958 4.619032 2.666451 3.396344 40 H 3.756427 4.016533 2.671388 4.586375 2.141197 41 H 4.860432 7.124754 6.299124 9.863627 6.960388 42 H 7.577930 9.966656 9.588024 13.970047 10.605073 43 H 6.461997 8.660897 8.591089 13.577656 9.806502 44 H 3.060621 4.679177 4.609136 9.551280 5.750791 45 H 2.612792 3.914376 3.434865 7.857991 4.297226 46 H 2.746477 4.795081 4.156552 8.493009 5.033083 47 H 2.700464 4.527344 4.398593 9.380585 5.563009 48 H 3.426835 5.714413 5.382093 10.168009 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006720 9.053887 9.029216 7.937262 6.724688 27 C 8.714700 9.636470 9.416520 8.208716 7.112200 28 C 10.091514 11.018848 10.782766 9.556893 8.479008 29 C 10.813083 11.837583 11.731424 10.566277 9.411065 30 C 10.258625 11.376338 11.430808 10.364249 9.128766 31 C 8.899553 10.035877 10.144042 9.126350 7.864615 32 H 8.766205 9.322816 9.097457 8.272103 7.647425 33 H 8.957879 10.007935 10.220191 9.410068 8.289025 34 H 5.171742 6.047485 5.879178 4.757092 3.587603 35 H 6.790271 8.055140 8.380814 7.520631 6.149029 36 H 2.920027 4.238647 5.259849 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114514 8.760838 7.496311 6.497340 42 H 11.888734 12.904881 12.773580 11.589031 10.452532 43 H 10.959300 12.127318 12.268062 11.252484 9.987168 44 H 6.678127 7.855385 8.218790 7.485596 6.241781 45 H 5.251062 6.310036 6.565198 5.828758 4.665914 46 H 6.391699 7.365628 7.231936 6.067395 4.845291 47 H 6.770585 7.910644 8.043889 7.063537 5.760944 48 H 7.795470 8.883881 8.868131 7.746131 6.474173 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384856 1.379956 32 H 5.219416 5.217208 5.837726 6.421941 6.417080 33 H 3.299348 4.156632 4.572545 4.310204 3.475507 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936445 4.873788 4.939436 4.025437 36 H 7.237582 8.269568 9.538230 9.933408 9.099127 37 H 8.289507 9.135566 10.493401 11.097890 10.419957 38 H 10.022312 10.652037 12.034725 12.820196 12.310167 39 H 8.176291 8.266914 9.568596 10.673193 10.610426 40 H 5.921104 6.188401 7.535815 8.523243 8.337647 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204555 4.236072 45 H 3.446107 4.434945 5.672229 6.126197 5.453392 46 H 3.356481 3.618674 4.725460 5.487674 5.321957 47 H 3.999976 4.622960 5.535490 5.919128 5.450317 48 H 2.664986 3.048432 3.806703 4.220464 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842030 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252810 5.157675 0.000000 35 H 2.790452 7.032587 4.431226 3.528523 0.000000 36 H 7.750780 9.266386 8.091050 5.310264 5.194023 37 H 9.043795 9.166875 9.002309 5.702563 6.803444 38 H 10.955898 10.101522 10.795754 7.067898 8.924630 39 H 9.443333 8.329702 9.800515 5.026517 8.055897 40 H 7.130442 7.186656 7.784754 2.795175 5.600134 41 H 3.357011 5.088619 4.841902 3.145996 4.416489 42 H 3.376703 7.120443 5.082401 6.901674 5.937980 43 H 2.127786 7.110602 3.742443 6.533517 4.513869 44 H 2.948576 5.147011 2.581323 3.520631 2.464788 45 H 4.132132 4.646101 3.732570 2.361638 3.245271 46 H 4.347505 7.416414 6.336809 2.607518 3.053049 47 H 4.501469 8.586354 6.694003 3.903176 2.518047 48 H 3.199105 7.636117 5.733033 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838702 10.154475 7.450103 5.522667 42 H 10.988246 12.176651 13.891998 11.657940 9.545076 43 H 9.585846 11.034339 13.026402 11.553241 9.242458 44 H 5.546351 6.652829 8.645541 8.045796 5.849791 45 H 4.817965 5.401882 7.141780 6.379176 4.346121 46 H 5.810458 6.836007 8.392485 6.285614 3.953926 47 H 5.427325 6.972956 8.846548 7.466396 5.083473 48 H 6.717023 8.086100 9.876454 7.999757 5.623568 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213780 4.689126 0.000000 45 H 4.473073 7.183201 6.118078 1.769820 0.000000 46 H 3.387627 6.440854 6.183998 4.647815 4.310882 47 H 4.739937 6.824271 6.074691 4.784561 4.893268 48 H 3.332805 5.111108 4.706335 4.428248 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115393784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717367999 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000013 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000419 -0.000001646 -0.000001686 2 9 0.000000087 -0.000000544 -0.000000655 3 9 0.000002447 0.000001709 0.000001068 4 8 0.000000553 0.000000488 0.000000387 5 7 -0.000001183 0.000000533 0.000000650 6 7 -0.000001247 0.000000566 0.000001673 7 7 -0.000001689 0.000000990 0.000001672 8 7 0.000000312 -0.000000638 -0.000000456 9 7 -0.000001345 0.000000555 0.000000767 10 6 -0.000001502 0.000001663 0.000001407 11 6 -0.000000656 0.000000574 0.000000964 12 6 -0.000000763 -0.000000086 0.000000087 13 6 0.000000333 0.000000078 -0.000000089 14 6 0.000000682 -0.000000531 -0.000000942 15 6 0.000001632 -0.000000322 -0.000000912 16 6 -0.000000102 -0.000000764 -0.000000980 17 6 -0.000000857 -0.000001522 -0.000001451 18 6 -0.000000482 -0.000000834 -0.000000843 19 6 -0.000000870 0.000000094 0.000000891 20 6 -0.000000803 -0.000000603 -0.000000482 21 6 -0.000001295 -0.000000879 -0.000000473 22 6 -0.000001418 -0.000000701 -0.000000218 23 6 -0.000001087 0.000000028 0.000000196 24 6 -0.000000228 0.000000269 0.000000457 25 6 -0.000000078 -0.000000025 0.000000008 26 6 0.000000728 0.000000369 0.000000142 27 6 0.000001444 0.000000914 0.000000549 28 6 0.000001802 0.000001193 0.000000609 29 6 0.000001778 0.000000820 0.000000277 30 6 0.000001052 0.000000228 -0.000000060 31 6 0.000000710 -0.000000067 -0.000000277 32 1 -0.000001464 0.000001686 0.000002407 33 1 -0.000000995 0.000000065 0.000000613 34 1 0.000000342 0.000000356 0.000000290 35 1 0.000000428 -0.000000870 -0.000001128 36 1 -0.000001101 -0.000001909 -0.000001710 37 1 -0.000001705 -0.000001371 -0.000000960 38 1 -0.000001945 -0.000000878 -0.000000315 39 1 0.000000148 0.000000682 0.000000755 40 1 0.000000393 0.000000251 0.000000055 41 1 0.000001499 0.000001192 0.000000780 42 1 0.000002047 0.000000978 0.000000472 43 1 0.000000946 -0.000000073 -0.000000342 44 1 -0.000000877 -0.000000618 -0.000000282 45 1 -0.000000964 -0.000000212 0.000000204 46 1 0.000001833 -0.000000105 -0.000000698 47 1 0.000001841 -0.000000840 -0.000001502 48 1 0.000002037 -0.000000244 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002447 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000062 Search for a local minimum. Step number 135 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 DE= -4.55D-12 DEPred=-8.66D-12 R= 5.25D-01 Trust test= 5.25D-01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00027 0.00214 0.00339 0.00423 0.00676 Eigenvalues --- 0.00825 0.00942 0.01272 0.01361 0.01473 Eigenvalues --- 0.01556 0.01676 0.01779 0.01904 0.01986 Eigenvalues --- 0.02026 0.02117 0.02129 0.02160 0.02168 Eigenvalues --- 0.02204 0.02214 0.02231 0.02306 0.02311 Eigenvalues --- 0.02327 0.02384 0.02451 0.02614 0.02654 Eigenvalues --- 0.02894 0.03042 0.03614 0.03775 0.04362 Eigenvalues --- 0.04533 0.04904 0.05081 0.05204 0.05504 Eigenvalues --- 0.05637 0.05674 0.05771 0.06194 0.06495 Eigenvalues --- 0.07666 0.08438 0.09050 0.09591 0.10985 Eigenvalues --- 0.12963 0.13234 0.13495 0.14425 0.14601 Eigenvalues --- 0.14822 0.15120 0.15391 0.15644 0.15808 Eigenvalues --- 0.15894 0.15981 0.16061 0.16399 0.17083 Eigenvalues --- 0.17608 0.17832 0.18479 0.19860 0.20306 Eigenvalues --- 0.20860 0.21339 0.21779 0.22175 0.22480 Eigenvalues --- 0.23050 0.23477 0.23900 0.24027 0.24235 Eigenvalues --- 0.24992 0.25121 0.25524 0.26106 0.27343 Eigenvalues --- 0.27683 0.29045 0.29470 0.29966 0.31515 Eigenvalues --- 0.32051 0.33715 0.34921 0.35317 0.36318 Eigenvalues --- 0.37068 0.37387 0.38042 0.39131 0.40526 Eigenvalues --- 0.43183 0.43795 0.44412 0.45604 0.45963 Eigenvalues --- 0.46173 0.46567 0.47029 0.47262 0.47461 Eigenvalues --- 0.48046 0.48793 0.49318 0.49550 0.50394 Eigenvalues --- 0.50730 0.51453 0.51856 0.52766 0.53180 Eigenvalues --- 0.54662 0.57408 0.57819 0.59923 0.60426 Eigenvalues --- 0.61718 0.62591 0.62709 0.63386 0.64448 Eigenvalues --- 0.65321 0.66668 0.68626 0.69121 0.73922 Eigenvalues --- 0.76166 1.01813 1.35923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.49545927D-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= 2.65196848D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86662 -0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69878 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00001 -0.00001 2.61005 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62202 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 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-0.01706 D103 -0.00496 0.00000 0.00000 0.00001 0.00001 -0.00495 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 0.00000 0.00000 0.03259 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13463 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 -0.00001 -0.00001 0.00485 D109 -3.13947 -0.00000 0.00000 -0.00001 -0.00001 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00001 -0.00001 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13926 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D121 3.11709 -0.00000 0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.471168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905005 8.064244 6.675672 2 9 0 -1.752059 11.004218 3.035869 3 9 0 2.296319 9.258781 -0.100028 4 8 0 1.182296 8.323093 4.443784 5 7 0 1.088866 11.261549 5.002160 6 7 0 2.345387 11.047027 5.440315 7 7 0 2.230155 12.965976 4.247739 8 7 0 -0.469182 7.321262 6.504808 9 7 0 3.560788 4.031890 12.060176 10 6 0 2.985810 12.095771 4.963072 11 6 0 1.043346 12.403342 4.290507 12 6 0 0.041209 10.303140 5.229394 13 6 0 0.060704 9.131439 4.219268 14 6 0 -1.251241 8.299388 4.378405 15 6 0 -1.236374 7.070979 3.468123 16 6 0 -1.416652 7.872525 5.805723 17 6 0 -2.172772 7.350915 8.051036 18 6 0 -0.872593 7.022488 7.785894 19 6 0 2.813054 4.542591 11.337324 20 6 0 0.073903 6.393679 8.712177 21 6 0 -0.174359 6.353317 10.086970 22 6 0 0.717544 5.746439 10.949447 23 6 0 1.888254 5.170118 10.448211 24 6 0 2.150196 5.213589 9.076942 25 6 0 1.249500 5.820100 8.221393 26 6 0 0.169090 9.642178 2.795002 27 6 0 1.207095 9.216985 1.972984 28 6 0 1.289293 9.684015 0.674075 29 6 0 0.369496 10.570382 0.144984 30 6 0 -0.666672 11.007057 0.957923 31 6 0 -0.744649 10.537910 2.253337 32 1 0 4.037231 12.242237 5.144279 33 1 0 0.133730 12.770092 3.844105 34 1 0 1.064413 7.914928 5.314816 35 1 0 -2.087815 8.945215 4.109639 36 1 0 -2.732587 7.191837 8.956060 37 1 0 -1.064056 6.817169 10.490086 38 1 0 0.522161 5.721152 12.011684 39 1 0 3.056752 4.769689 8.691763 40 1 0 1.444441 5.849688 7.159621 41 1 0 1.945712 8.532817 2.358650 42 1 0 0.472483 10.911549 -0.874136 43 1 0 -1.409177 11.707158 0.604482 44 1 0 -0.910995 10.826155 5.183078 45 1 0 0.174147 9.901051 6.231368 46 1 0 -0.369870 6.454991 3.699082 47 1 0 -2.138637 6.478007 3.608779 48 1 0 -1.178037 7.372886 2.423918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818807 0.000000 3 F 8.625010 5.410154 0.000000 4 O 4.664157 4.216763 4.771036 0.000000 5 N 5.382788 3.464589 5.612606 2.992497 0.000000 6 N 6.163580 4.751027 5.821995 3.125007 1.347904 7 N 7.502780 4.601647 5.714084 4.763697 2.185581 8 N 2.552342 5.219528 7.417939 2.824688 4.495701 9 N 9.330554 12.580851 13.296233 9.059861 10.401632 10 C 7.340838 5.230010 5.844561 4.213718 2.072643 11 C 6.332950 3.368376 5.543916 4.085490 1.346184 12 C 3.972978 2.918711 5.880386 2.416578 1.437974 13 C 3.996031 2.862489 4.865234 1.400642 2.491467 14 C 2.840363 3.060936 5.793271 2.434531 3.826170 15 C 3.749570 3.990381 5.477052 2.893038 5.031987 16 C 1.734579 4.194292 7.112366 2.968572 4.290550 17 C 1.713659 6.218965 9.489603 5.021343 5.935233 18 C 2.539399 6.260221 8.788104 4.133261 5.437475 19 C 8.174916 11.467652 12.382346 8.029475 9.394229 20 C 3.976434 7.537352 9.529055 4.813559 6.204074 21 C 4.692616 8.592906 10.877540 6.129117 7.179260 22 C 6.063021 9.816715 11.701280 7.012759 8.119393 23 C 6.751544 10.110956 11.320293 6.818561 8.209996 24 C 6.280716 9.233284 10.030040 5.663215 7.369403 25 C 4.968435 7.923010 9.064568 4.532088 6.324447 26 C 5.196108 2.367273 3.612934 2.342019 2.887888 27 C 6.352437 3.616700 2.342122 2.627643 3.656519 28 C 7.498998 4.070728 1.339463 4.009271 4.610976 29 C 7.723534 3.611984 2.343710 4.918397 4.958565 30 C 6.809033 2.344340 3.599312 4.772166 4.416167 31 C 5.508467 1.358188 4.052404 3.662865 3.382522 32 H 8.245934 6.284422 6.279692 4.899085 3.110435 33 H 6.276678 2.706983 5.706337 4.608135 2.128163 34 H 4.198870 4.761284 5.713498 0.969119 3.361283 35 H 2.833449 2.346318 6.086070 3.345491 4.031538 36 H 2.447650 7.109455 10.562901 6.080024 6.841008 37 H 4.415205 8.577300 11.375592 6.623570 7.382745 38 H 6.760811 10.660587 12.741900 8.029881 8.952686 39 H 7.103609 9.694491 9.900798 5.846845 7.722046 40 H 4.904706 7.334311 8.065364 3.682692 5.836892 41 H 6.510430 4.498884 2.587478 2.230375 3.894651 42 H 8.747239 4.499480 2.580167 5.956862 5.918892 43 H 7.236552 2.554082 4.496841 5.736537 5.077239 44 H 3.719149 2.312921 6.376106 3.345705 2.054688 45 H 3.612817 3.890818 6.708405 2.588778 2.049053 46 H 4.228085 4.800601 5.422456 2.540395 5.189309 47 H 3.536849 4.578674 6.415355 3.889752 5.936376 48 H 4.640885 3.727003 4.690208 3.248680 5.187281 6 7 8 9 10 6 N 0.000000 7 N 2.262274 0.000000 8 N 4.789182 6.651584 0.000000 9 N 9.721723 11.942472 7.610699 0.000000 10 C 1.318243 1.356456 6.091785 10.757585 0.000000 11 C 2.203851 1.314117 5.746164 11.695575 2.078487 12 C 2.430451 3.584108 3.283104 9.918447 3.457618 13 C 3.221833 4.405792 2.963311 9.986783 4.230455 14 C 4.648969 5.823594 2.467779 10.018820 5.719000 15 C 5.703290 6.882995 3.142082 10.299136 6.731288 16 C 4.935983 6.455212 1.300119 8.868121 6.158534 17 C 6.394597 8.085774 2.300853 7.743568 7.658991 18 C 5.661630 7.580939 1.375932 6.846023 6.970925 19 C 8.792106 11.025217 6.468950 1.158635 9.884911 20 C 6.125224 8.232601 2.455164 5.380103 7.419490 21 C 7.069048 9.143608 3.722328 4.820154 8.319661 22 C 7.816434 9.966073 4.862428 3.501062 9.016414 23 C 7.734731 9.966853 5.073003 2.586767 8.902586 24 C 6.876929 9.133844 4.233120 3.505120 8.061427 25 C 6.021306 8.234996 2.855524 4.824521 7.281172 26 C 3.702371 4.172058 4.422295 11.349995 4.319092 27 C 4.082542 4.502899 5.190481 11.583459 4.515735 28 C 5.068547 4.942425 6.532402 12.913152 5.204827 29 C 5.672025 5.102306 7.190794 13.960946 5.690860 30 C 5.400549 4.801235 6.662733 13.776225 5.528756 31 C 4.468148 4.326962 5.338324 12.531527 4.866817 32 H 2.092487 2.143153 6.809904 10.745530 1.076928 33 H 3.226184 2.143896 6.093651 12.474162 3.137062 34 H 3.386250 5.292513 2.029885 8.173723 4.614643 35 H 5.083462 5.901734 3.315724 10.920554 6.032911 36 H 7.280713 8.951971 3.338921 7.695932 8.525995 37 H 7.417290 9.360906 4.060841 5.622468 8.649447 38 H 8.652861 10.755630 5.819691 3.476954 9.817752 39 H 7.105134 9.360114 4.870884 3.484911 8.220684 40 H 5.547977 7.729033 2.501252 5.639039 6.798102 41 H 3.997205 4.827263 4.948757 10.816026 4.534254 42 H 6.587747 5.791691 8.259885 14.972099 6.464688 43 H 6.157743 5.301196 7.411715 14.657531 6.201954 44 H 3.273985 3.914143 3.771796 10.651449 4.104316 45 H 2.579401 4.189955 2.672817 8.938198 3.785606 46 H 5.611712 7.032360 2.938092 9.551407 6.684060 47 H 6.658599 7.847825 3.447484 10.482989 7.723557 48 H 5.917134 6.798879 4.142318 11.246163 6.789003 11 12 13 14 15 11 C 0.000000 12 C 2.509310 0.000000 13 C 3.417017 1.547133 0.000000 14 C 4.702691 2.531726 1.561677 0.000000 15 C 5.857263 3.896301 2.547965 1.528994 0.000000 16 C 5.373618 2.892301 2.506848 1.498935 2.477771 17 C 7.071917 4.645321 4.779240 3.903464 4.685968 18 C 6.696428 4.258334 4.247298 3.658528 4.333340 19 C 10.704247 8.841599 8.905038 8.891489 9.204073 20 C 7.523764 5.235908 5.261343 4.916229 5.447537 21 C 8.466675 6.264472 6.496395 6.126546 6.741813 22 C 9.421358 7.344383 7.562075 7.319306 7.844897 23 C 9.536809 7.549539 7.604718 7.516070 7.880242 24 C 8.707906 6.719746 6.581225 6.570249 6.810111 25 C 7.670295 5.523556 5.328715 5.212401 5.507980 26 C 3.259584 2.525765 1.516949 2.515471 3.006573 27 C 3.943425 3.625359 2.523355 3.559699 3.579291 28 C 4.531425 4.763608 3.792514 4.700380 4.584065 29 C 4.582487 5.102002 4.331939 5.070115 5.086049 30 C 3.997486 4.386577 3.831890 4.401465 4.703017 31 C 3.290414 3.087006 2.547869 3.127864 3.706360 32 H 3.117407 4.442469 5.132784 6.640825 7.573792 33 H 1.077582 2.830802 3.658671 4.710714 5.873537 34 H 4.603858 2.599577 1.920301 2.527237 3.068574 35 H 4.668568 2.762346 2.159359 1.090497 2.156212 36 H 7.948889 5.591261 5.831101 4.937203 5.689527 37 H 8.607046 6.406909 6.778207 6.291633 7.028661 38 H 10.224474 8.199109 8.518495 8.249800 8.826490 39 H 9.038668 7.190312 6.928520 7.044334 7.142359 40 H 7.165407 5.052531 4.618473 4.582890 4.722867 41 H 4.418970 3.873286 2.715419 3.788722 3.673360 42 H 5.406004 6.148922 5.411203 6.114230 6.043623 43 H 4.481777 5.046256 4.675634 5.087273 5.452014 44 H 2.665267 1.087374 2.178346 2.673541 4.141050 45 H 3.283886 1.087796 2.157248 2.833819 4.199333 46 H 6.142463 4.161622 2.760319 2.154088 1.087941 47 H 6.760131 4.691457 3.500072 2.167308 1.088797 48 H 5.807253 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425948 0.000000 18 C 2.222531 1.366979 0.000000 19 C 7.718646 6.598852 5.687402 0.000000 20 C 3.585556 2.530011 1.466034 4.221478 0.000000 21 C 4.709603 3.022232 2.496051 3.710358 1.397612 22 C 5.960951 4.396482 3.763629 2.447624 2.416313 23 C 6.306989 5.195600 4.259282 1.428134 2.793347 24 C 5.522067 4.930386 3.751823 2.449275 2.415918 25 C 4.142013 3.752914 2.477635 3.712918 1.397100 26 C 3.835451 6.193553 5.732092 10.294057 6.750908 27 C 4.835443 7.200586 6.552163 10.588670 7.394044 28 C 6.077618 8.476367 7.895280 11.935701 8.770094 29 C 6.520178 8.906950 8.515506 12.945028 9.535671 30 C 5.821419 8.120835 7.908247 12.713370 9.053184 31 C 4.491693 6.768292 6.556199 11.450761 7.717596 32 H 7.019739 8.422494 7.637427 9.956755 7.914764 33 H 5.498890 7.237797 7.041686 11.446349 8.022490 34 H 2.529520 4.276024 3.264149 7.120465 3.851931 35 H 2.116086 4.252484 4.323019 9.779624 5.689175 36 H 3.481328 1.075996 2.203984 6.591135 2.927955 37 H 4.814702 2.731867 2.718725 4.574222 2.152964 38 H 6.848457 5.060190 4.636390 2.663074 3.397054 39 H 6.161832 5.866957 4.619032 2.666450 3.396344 40 H 3.756429 4.016533 2.671390 4.586373 2.141198 41 H 4.860431 7.124750 6.299120 9.863609 6.960379 42 H 7.577929 9.966654 9.588021 13.970027 10.605065 43 H 6.461995 8.660895 8.591085 13.577635 9.806493 44 H 3.060606 4.679162 4.609123 9.551255 5.750774 45 H 2.612802 3.914386 3.434871 7.857972 4.297222 46 H 2.746469 4.795065 4.156539 8.492999 5.033072 47 H 2.700464 4.527337 4.398593 9.380592 5.563013 48 H 3.426832 5.714406 5.382087 10.167999 6.486016 21 22 23 24 25 21 C 0.000000 22 C 1.381180 0.000000 23 C 2.405167 1.397836 0.000000 24 C 2.778973 2.417167 1.396740 0.000000 25 C 2.406672 2.780410 2.406076 1.382416 0.000000 26 C 8.006707 9.053869 9.029200 7.937251 6.724677 27 C 8.714687 9.636453 9.416506 8.208705 7.112189 28 C 10.091502 11.018832 10.782753 9.556884 8.478999 29 C 10.813071 11.837567 11.731410 10.566267 9.411056 30 C 10.258613 11.376322 11.430795 10.364240 9.128758 31 C 8.899542 10.035862 10.144029 9.126341 7.864607 32 H 8.766246 9.322859 9.097509 8.272160 7.647478 33 H 8.957861 10.007918 10.220185 9.410072 8.289028 34 H 5.171715 6.047457 5.879154 4.757074 3.587583 35 H 6.790267 8.055133 8.380810 7.520629 6.149026 36 H 2.920035 4.238651 5.259851 5.269691 4.275326 37 H 1.081306 2.128750 3.380927 3.860034 3.390229 38 H 2.142265 1.080353 2.148092 3.394235 3.860715 39 H 3.859347 3.394565 2.147287 1.080395 2.142609 40 H 3.382828 3.860288 3.387272 2.139821 1.079925 41 H 8.304929 9.114499 8.760825 7.496302 6.497330 42 H 11.888722 12.904865 12.773566 11.589021 10.452524 43 H 10.959287 12.127300 12.268046 11.252473 9.987159 44 H 6.678104 7.855359 8.218770 7.485584 6.241769 45 H 5.251051 6.310020 6.565185 5.828753 4.665912 46 H 6.391688 7.365617 7.231927 6.067387 4.845280 47 H 6.770590 7.910649 8.043896 7.063544 5.760948 48 H 7.795464 8.883873 8.868124 7.746123 6.474164 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398945 1.382765 0.000000 29 C 2.815017 2.423807 1.382611 0.000000 30 C 2.436442 2.783111 2.378405 1.387516 0.000000 31 C 1.389480 2.373340 2.712955 2.384854 1.379955 32 H 5.219380 5.217176 5.837669 6.421864 6.417005 33 H 3.299351 4.156655 4.572558 4.310199 3.475483 34 H 3.183466 3.589366 4.971590 5.853333 5.616086 35 H 2.703266 3.936443 4.873785 4.939437 4.025438 36 H 7.237578 8.269563 9.538226 9.933406 9.099126 37 H 8.289490 9.135549 10.493385 11.097874 10.419942 38 H 10.022292 10.652018 12.034706 12.820176 12.310148 39 H 8.176279 8.266902 9.568586 10.673183 10.610416 40 H 5.921097 6.188394 7.535810 8.523238 8.337643 41 H 2.139502 1.078136 2.143346 3.396534 3.861146 42 H 3.894345 3.393714 2.137984 1.079633 2.159454 43 H 3.399036 3.862465 3.373380 2.160341 1.079989 44 H 2.875985 4.168985 5.145567 5.204563 4.236077 45 H 3.446107 4.434948 5.672227 6.126193 5.453388 46 H 3.356486 3.618679 4.725472 5.487688 5.321968 47 H 3.999977 4.622959 5.535493 5.919133 5.450322 48 H 2.664984 3.048425 3.806703 4.220471 3.951940 31 32 33 34 35 31 C 0.000000 32 H 5.841973 0.000000 33 H 2.878320 4.148060 0.000000 34 H 4.418754 5.252840 5.157692 0.000000 35 H 2.790454 7.032569 4.431192 3.528524 0.000000 36 H 7.750781 9.266426 8.091032 5.310248 5.194022 37 H 9.043780 9.166905 9.002280 5.702533 6.803437 38 H 10.955880 10.101561 10.795730 7.067867 8.924621 39 H 9.443323 8.329763 9.800526 5.026502 8.055895 40 H 7.130438 7.186713 7.784767 2.795164 5.600134 41 H 3.357011 5.088612 4.841937 3.146012 4.416488 42 H 3.376701 7.120356 5.082395 6.901684 5.937981 43 H 2.127784 7.110515 3.742399 6.533521 4.513869 44 H 2.948582 5.147012 2.581315 3.520630 2.464775 45 H 4.132131 4.646109 3.732567 2.361636 3.245278 46 H 4.347513 7.416424 6.336809 2.607524 3.053049 47 H 4.501471 8.586353 6.693980 3.903183 2.518046 48 H 3.199109 7.636096 5.733018 3.698605 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.297304 0.000000 38 H 4.700333 2.456135 0.000000 39 H 6.281170 4.940365 4.283843 0.000000 40 H 4.740898 4.280254 4.940612 2.472531 0.000000 41 H 8.198203 8.838688 10.154459 7.450092 5.522660 42 H 10.988244 12.176635 13.891978 11.657930 9.545071 43 H 9.585844 11.034322 13.026381 11.553230 9.242452 44 H 5.546338 6.652799 8.645511 8.045786 5.849788 45 H 4.817976 5.401866 7.141759 6.379172 4.346129 46 H 5.810439 6.835993 8.392473 6.285607 3.953915 47 H 5.427315 6.972958 8.846553 7.466402 5.083474 48 H 6.717015 8.086092 9.876445 7.999748 5.623558 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625750 6.213787 4.689125 0.000000 45 H 4.473081 7.183196 6.118071 1.769820 0.000000 46 H 3.387630 6.440869 6.184009 4.647811 4.310888 47 H 4.739934 6.824278 6.074696 4.784550 4.893279 48 H 3.332793 5.111116 4.706345 4.428244 4.766204 46 47 48 46 H 0.000000 47 H 1.771221 0.000000 48 H 1.766836 1.768462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704342 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3137290425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2739264071 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000021 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000666 -0.000001045 -0.000001414 2 9 0.000000237 -0.000001163 -0.000001650 3 9 0.000001677 0.000001856 0.000001591 4 8 0.000000633 0.000001517 -0.000001024 5 7 -0.000000828 0.000000958 -0.000001526 6 7 -0.000002057 0.000001465 0.000004568 7 7 -0.000002837 -0.000000563 0.000003562 8 7 0.000000002 0.000000044 0.000000673 9 7 -0.000002757 0.000001318 -0.000000391 10 6 0.000000639 0.000002314 -0.000001528 11 6 -0.000000440 0.000001774 0.000000918 12 6 -0.000000699 -0.000001016 -0.000001203 13 6 0.000001128 -0.000000627 -0.000000064 14 6 0.000000252 -0.000001565 -0.000001133 15 6 0.000002506 -0.000000747 -0.000000282 16 6 0.000000114 -0.000001686 -0.000001445 17 6 -0.000001413 -0.000002092 -0.000000794 18 6 0.000000657 -0.000000733 -0.000001802 19 6 0.000001514 -0.000001374 0.000003130 20 6 -0.000001060 -0.000000968 -0.000001951 21 6 -0.000002991 0.000000538 -0.000001476 22 6 -0.000001004 -0.000001373 0.000001683 23 6 -0.000000495 -0.000000015 -0.000001199 24 6 -0.000000933 0.000001030 -0.000001230 25 6 0.000000960 -0.000000774 0.000000227 26 6 0.000000475 0.000000423 0.000000159 27 6 0.000001360 0.000001147 0.000001250 28 6 0.000004841 -0.000000970 0.000000481 29 6 0.000000903 0.000001452 -0.000001197 30 6 0.000000106 0.000000840 0.000000842 31 6 0.000000426 -0.000000016 0.000001891 32 1 -0.000002156 0.000001356 0.000002503 33 1 -0.000000478 0.000000090 0.000001234 34 1 -0.000000244 0.000000782 -0.000000180 35 1 -0.000000015 -0.000000558 -0.000001265 36 1 -0.000001272 -0.000001856 -0.000001130 37 1 -0.000002108 -0.000001327 -0.000000583 38 1 -0.000002007 -0.000000904 0.000000365 39 1 -0.000000097 0.000000751 0.000001132 40 1 0.000000216 0.000000349 0.000000958 41 1 0.000001355 0.000001457 0.000000779 42 1 0.000002262 0.000001047 0.000000277 43 1 0.000000767 0.000000093 -0.000000664 44 1 -0.000000608 -0.000000458 -0.000000022 45 1 -0.000001050 -0.000000492 0.000000757 46 1 0.000001073 0.000000450 -0.000000983 47 1 0.000002232 -0.000000408 -0.000001635 48 1 0.000001883 -0.000000320 -0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004841 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002661 RMS 0.000000581 Search for a local minimum. Step number 136 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= 1.78D-10 DEPred=-2.47D-12 R=-7.21D+01 Trust test=-7.21D+01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00142 0.00195 0.00313 0.00389 0.00595 Eigenvalues --- 0.00702 0.00835 0.01136 0.01432 0.01500 Eigenvalues --- 0.01554 0.01751 0.01825 0.01930 0.02050 Eigenvalues --- 0.02087 0.02113 0.02128 0.02160 0.02169 Eigenvalues --- 0.02204 0.02216 0.02239 0.02282 0.02299 Eigenvalues --- 0.02355 0.02372 0.02445 0.02556 0.02652 Eigenvalues --- 0.02690 0.03415 0.03725 0.04248 0.04398 Eigenvalues --- 0.04622 0.04799 0.04971 0.05418 0.05501 Eigenvalues --- 0.05575 0.05618 0.05698 0.06101 0.06692 Eigenvalues --- 0.08021 0.08187 0.08722 0.09316 0.11596 Eigenvalues --- 0.13246 0.13599 0.13971 0.14518 0.14587 Eigenvalues --- 0.14811 0.15045 0.15366 0.15614 0.15635 Eigenvalues --- 0.15893 0.15926 0.15987 0.16415 0.16898 Eigenvalues --- 0.17658 0.18116 0.18984 0.19582 0.20732 Eigenvalues --- 0.21301 0.21622 0.22052 0.22196 0.22715 Eigenvalues --- 0.23190 0.23470 0.23778 0.24019 0.24741 Eigenvalues --- 0.25163 0.25606 0.25923 0.26119 0.27633 Eigenvalues --- 0.28022 0.28916 0.29417 0.30060 0.32335 Eigenvalues --- 0.33722 0.34179 0.35000 0.36403 0.36656 Eigenvalues --- 0.37256 0.37465 0.38546 0.39315 0.41809 Eigenvalues --- 0.42749 0.43198 0.44329 0.44624 0.45435 Eigenvalues --- 0.45963 0.46121 0.46645 0.46832 0.47145 Eigenvalues --- 0.47951 0.48180 0.48784 0.49477 0.49668 Eigenvalues --- 0.50234 0.50405 0.51364 0.51927 0.53283 Eigenvalues --- 0.53459 0.53811 0.55673 0.55793 0.58181 Eigenvalues --- 0.60107 0.61004 0.61927 0.62572 0.62980 Eigenvalues --- 0.63912 0.64804 0.65532 0.67268 0.69705 Eigenvalues --- 0.75262 0.76487 1.35031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.65431123D-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= 1.42422511D-03 Quartic linear search produced a step of -0.98558. Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60014 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92366 0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95114 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69878 0.00000 0.00000 0.00000 0.00001 2.69879 R33 2.64110 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61005 0.00000 0.00001 0.00000 0.00001 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 0.00000 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00001 2.61276 R48 2.62202 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86475 -0.00000 -0.00000 -0.00000 -0.00001 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24491 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 -0.00000 0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00001 2.14763 A12 1.92816 0.00000 -0.00000 0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 -0.00000 0.00000 -0.00000 1.87851 A18 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90080 0.00000 -0.00000 0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 -0.00000 0.00000 0.00000 1.92039 A22 1.92719 0.00000 0.00000 -0.00000 0.00000 1.92719 A23 1.86251 -0.00000 -0.00000 -0.00000 -0.00000 1.86251 A24 1.90327 -0.00000 0.00000 -0.00000 0.00000 1.90328 A25 1.93791 0.00000 -0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 -0.00000 -0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 -0.00000 0.00000 1.91927 A29 1.87950 -0.00000 -0.00000 0.00000 0.00000 1.87950 A30 1.91684 0.00000 0.00000 -0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 0.00000 -0.00000 1.89514 A33 1.91372 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 -0.00000 0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00000 -0.00000 0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 -0.00000 -0.00000 0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 -0.00000 0.00000 2.15597 A42 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08532 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 -0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A50 2.07506 -0.00000 -0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 0.00000 2.09496 A53 2.07947 0.00000 -0.00000 0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 -0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 -0.00000 0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A58 2.09838 0.00000 0.00000 -0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10709 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07834 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 0.00000 2.07739 A79 2.12432 -0.00000 -0.00000 0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 -0.00000 0.00000 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 -0.00000 -0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00001 3.14442 A85 3.14250 0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00064 -0.00000 -0.00001 -0.00000 -0.00001 -0.00065 D2 3.13545 -0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 0.00000 -0.00000 0.00000 0.00628 D4 -3.10944 0.00000 -0.00000 0.00000 0.00000 -3.10944 D5 1.14841 -0.00000 0.00000 0.00000 0.00000 1.14841 D6 -0.95341 -0.00000 -0.00000 0.00000 0.00000 -0.95341 D7 -3.03070 0.00000 -0.00000 0.00000 0.00000 -3.03070 D8 0.00646 -0.00000 -0.00002 -0.00000 -0.00002 0.00644 D9 3.07642 -0.00000 -0.00000 -0.00000 -0.00000 3.07641 D10 -0.00875 0.00000 0.00001 -0.00000 0.00001 -0.00874 D11 -3.14111 0.00000 0.00001 -0.00000 0.00001 -3.14110 D12 -3.07211 0.00000 -0.00001 0.00000 -0.00001 -3.07211 D13 0.07872 0.00000 -0.00001 0.00000 -0.00000 0.07871 D14 -1.41111 0.00000 -0.00002 0.00001 -0.00001 -1.41112 D15 2.73450 -0.00000 -0.00003 0.00001 -0.00002 2.73449 D16 0.68391 -0.00000 -0.00002 0.00001 -0.00001 0.68390 D17 1.64417 0.00000 -0.00000 0.00001 0.00001 1.64417 D18 -0.49341 0.00000 -0.00000 0.00001 0.00000 -0.49340 D19 -2.54400 0.00000 -0.00000 0.00001 0.00001 -2.54399 D20 -0.00237 0.00000 0.00002 0.00000 0.00002 -0.00234 D21 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13088 D22 -0.00264 -0.00000 -0.00001 -0.00000 -0.00002 -0.00265 D23 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00668 0.00000 -0.00000 0.00000 0.00000 0.00668 D25 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D26 -0.00522 0.00000 0.00001 0.00000 0.00001 -0.00521 D27 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D28 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0.00000 0.00000 -0.00000 0.00000 3.12993 D119 -3.13916 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00297 0.00000 0.00000 -0.00000 0.00000 -0.00296 D121 3.11708 0.00000 0.00001 -0.00000 0.00001 3.11709 D122 0.00082 0.00000 0.00000 -0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 -0.00000 -0.00000 -0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.917634D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064244 6.675677 2 9 0 -1.752082 11.004201 3.035850 3 9 0 2.296325 9.258785 -0.100024 4 8 0 1.182300 8.323109 4.443774 5 7 0 1.088864 11.261559 5.002155 6 7 0 2.345379 11.047042 5.440333 7 7 0 2.230160 12.965987 4.247752 8 7 0 -0.469174 7.321271 6.504813 9 7 0 3.560769 4.031850 12.060179 10 6 0 2.985811 12.095780 4.963085 11 6 0 1.043352 12.403355 4.290508 12 6 0 0.041205 10.303149 5.229385 13 6 0 0.060703 9.131447 4.219262 14 6 0 -1.251239 8.299387 4.378405 15 6 0 -1.236364 7.070980 3.468123 16 6 0 -1.416647 7.872526 5.805725 17 6 0 -2.172767 7.350914 8.051041 18 6 0 -0.872586 7.022492 7.785897 19 6 0 2.813047 4.542565 11.337327 20 6 0 0.073906 6.393679 8.712179 21 6 0 -0.174347 6.353336 10.086976 22 6 0 0.717554 5.746450 10.949454 23 6 0 1.888253 5.170106 10.448213 24 6 0 2.150185 5.213562 9.076941 25 6 0 1.249493 5.820079 8.221394 26 6 0 0.169084 9.642184 2.794998 27 6 0 1.207099 9.217000 1.972987 28 6 0 1.289297 9.684017 0.674074 29 6 0 0.369487 10.570370 0.144974 30 6 0 -0.666687 11.007043 0.957910 31 6 0 -0.744662 10.537904 2.253329 32 1 0 4.037229 12.242244 5.144306 33 1 0 0.133740 12.770106 3.844101 34 1 0 1.064418 7.914944 5.314806 35 1 0 -2.087818 8.945209 4.109639 36 1 0 -2.732580 7.191833 8.956067 37 1 0 -1.064034 6.817206 10.490095 38 1 0 0.522180 5.721176 12.011694 39 1 0 3.056732 4.769644 8.691762 40 1 0 1.444427 5.849657 7.159622 41 1 0 1.945722 8.532844 2.358662 42 1 0 0.472473 10.911530 -0.874149 43 1 0 -1.409198 11.707132 0.604460 44 1 0 -0.910998 10.826165 5.183065 45 1 0 0.174138 9.901062 6.231362 46 1 0 -0.369856 6.454997 3.699078 47 1 0 -2.138622 6.478003 3.608778 48 1 0 -1.178032 7.372888 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818808 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216764 4.771020 0.000000 5 N 5.382792 3.464616 5.612602 2.992492 0.000000 6 N 6.163573 4.751059 5.822012 3.125011 1.347904 7 N 7.502785 4.601692 5.714095 4.763691 2.185579 8 N 2.552343 5.219533 7.417938 2.824699 4.495701 9 N 9.330553 12.580881 13.296247 9.059892 10.401668 10 C 7.340838 5.230049 5.844571 4.213714 2.072645 11 C 6.332961 3.368419 5.543918 4.085487 1.346184 12 C 3.972982 2.918724 5.880379 2.416576 1.437975 13 C 3.996035 2.862493 4.865229 1.400641 2.491469 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749577 3.990370 5.477048 2.893035 5.031987 16 C 1.734580 4.194295 7.112365 2.968579 4.290555 17 C 1.713660 6.218972 9.489605 5.021355 5.935241 18 C 2.539398 6.260228 8.788102 4.133273 5.437480 19 C 8.174917 11.467679 12.382355 8.029503 9.394258 20 C 3.976432 7.537364 9.529056 4.813577 6.204085 21 C 4.692614 8.592913 10.877537 6.129129 7.179259 22 C 6.063022 9.816729 11.701281 7.012777 8.119400 23 C 6.751543 10.110975 11.320296 6.818584 8.210016 24 C 6.280713 9.233307 10.030048 5.663243 7.369433 25 C 4.968433 7.923032 9.064577 4.532118 6.324477 26 C 5.196110 2.367273 3.612935 2.342013 2.887892 27 C 6.352441 3.616700 2.342122 2.627630 3.656509 28 C 7.499002 4.070732 1.339461 4.009259 4.610976 29 C 7.723537 3.611985 2.343712 4.918387 4.958574 30 C 6.809036 2.344339 3.599315 4.772158 4.416181 31 C 5.508469 1.358186 4.052408 3.662861 3.382535 32 H 8.245928 6.284462 6.279711 4.899080 3.110435 33 H 6.276695 2.707031 5.706336 4.608131 2.128160 34 H 4.198874 4.761284 5.713483 0.969119 3.361277 35 H 2.833450 2.346314 6.086074 3.345493 4.031547 36 H 2.447653 7.109464 10.562904 6.080037 6.841017 37 H 4.415206 8.577302 11.375586 6.623577 7.382732 38 H 6.760814 10.660600 12.741898 8.029896 8.952687 39 H 7.103608 9.694521 9.900813 5.846881 7.722089 40 H 4.904703 7.334336 8.065378 3.682730 5.836931 41 H 6.510431 4.498882 2.587479 2.230357 3.894631 42 H 8.747242 4.499481 2.580169 5.956851 5.918903 43 H 7.236556 2.554084 4.496844 5.736532 5.077261 44 H 3.719159 2.312931 6.376098 3.345704 2.054688 45 H 3.612812 3.890827 6.708401 2.588783 2.049055 46 H 4.228094 4.800591 5.422446 2.540393 5.189307 47 H 3.536858 4.578660 6.415350 3.889750 5.936378 48 H 4.640890 3.726987 4.690207 3.248677 5.187282 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789174 6.651582 0.000000 9 N 9.721751 11.942501 7.610704 0.000000 10 C 1.318245 1.356455 6.091780 10.757615 0.000000 11 C 2.203850 1.314115 5.746169 11.695609 2.078487 12 C 2.430451 3.584109 3.283108 9.918481 3.457621 13 C 3.221841 4.405798 2.963317 9.986807 4.230461 14 C 4.648974 5.823604 2.467782 10.018829 5.719007 15 C 5.703294 6.883002 3.142088 10.299137 6.731292 16 C 4.935980 6.455217 1.300120 8.868126 6.158535 17 C 6.394591 8.085779 2.300854 7.743565 7.658991 18 C 5.661622 7.580938 1.375931 6.846025 6.970921 19 C 8.792125 11.025237 6.468954 1.158634 9.884930 20 C 6.125223 8.232604 2.455164 5.380106 7.419491 21 C 7.069030 9.143595 3.722326 4.820157 8.319646 22 C 7.816425 9.966067 4.862430 3.501061 9.016407 23 C 7.734740 9.966864 5.073005 2.586768 8.902596 24 C 6.876954 9.133868 4.233122 3.505125 8.061451 25 C 6.021330 8.235019 2.855529 4.824523 7.281195 26 C 3.702389 4.172074 4.422300 11.350020 4.319107 27 C 4.082551 4.502901 5.190484 11.583478 4.515736 28 C 5.068567 4.942441 6.532404 12.913170 5.204842 29 C 5.672054 5.102340 7.190796 13.960968 5.690890 30 C 5.400579 4.801275 6.662736 13.776249 5.528789 31 C 4.468173 4.326994 5.338328 12.531551 4.866845 32 H 2.092486 2.143154 6.809891 10.745552 1.076927 33 H 3.226182 2.143894 6.093660 12.474196 3.137061 34 H 3.386245 5.292504 2.029894 8.173753 4.614634 35 H 5.083471 5.901751 3.315726 10.920563 6.032924 36 H 7.280706 8.951975 3.338923 7.695923 8.525994 37 H 7.417258 9.360880 4.060840 5.622470 8.649418 38 H 8.652843 10.755616 5.819693 3.476952 9.817736 39 H 7.105177 9.360154 4.870889 3.484914 8.220725 40 H 5.548015 7.729069 2.501258 5.639041 6.798138 41 H 3.997201 4.827248 4.948757 10.816042 4.534238 42 H 6.587778 5.791729 8.259887 14.972121 6.464721 43 H 6.157779 5.301248 7.411720 14.657558 6.201997 44 H 3.273982 3.914144 3.771804 10.651484 4.104318 45 H 2.579396 4.189952 2.672816 8.938234 3.785607 46 H 5.611715 7.032362 2.938102 9.551411 6.684059 47 H 6.658602 7.847833 3.447488 10.482981 7.723560 48 H 5.917144 6.798890 4.142325 11.246168 6.789011 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417025 1.547131 0.000000 14 C 4.702704 2.531727 1.561679 0.000000 15 C 5.857272 3.896298 2.547963 1.528993 0.000000 16 C 5.373629 2.892305 2.506852 1.498937 2.477773 17 C 7.071929 4.645331 4.779248 3.903468 4.685974 18 C 6.696435 4.258342 4.247305 3.658529 4.333343 19 C 10.704274 8.841628 8.905059 8.891497 9.204074 20 C 7.523776 5.235922 5.261355 4.916232 5.447539 21 C 8.466673 6.264477 6.496400 6.126548 6.741818 22 C 9.421364 7.344395 7.562086 7.319311 7.844903 23 C 9.536828 7.549562 7.604734 7.516074 7.880242 24 C 8.707935 6.719775 6.581246 6.570254 6.810107 25 C 7.670325 5.523585 5.328737 5.212408 5.507979 26 C 3.259595 2.525761 1.516947 2.515472 3.006571 27 C 3.943421 3.625349 2.523350 3.559702 3.579294 28 C 4.531432 4.763603 3.792510 4.700383 4.584063 29 C 4.582508 5.102001 4.331937 5.070115 5.086041 30 C 3.997515 4.386579 3.831889 4.401464 4.703008 31 C 3.290440 3.087006 2.547868 3.127864 3.706354 32 H 3.117407 4.442469 5.132789 6.640830 7.573793 33 H 1.077580 2.830804 3.658678 4.710730 5.873550 34 H 4.603853 2.599574 1.920296 2.527234 3.068568 35 H 4.668587 2.762349 2.159362 1.090497 2.156212 36 H 7.948903 5.591272 5.831110 4.937208 5.689534 37 H 8.607033 6.406905 6.778207 6.291634 7.028670 38 H 10.224473 8.199118 8.518504 8.249805 8.826498 39 H 9.038710 7.190350 6.928547 7.044342 7.142355 40 H 7.165447 5.052567 4.618501 4.582898 4.722863 41 H 4.418954 3.873269 2.715410 3.788723 3.673366 42 H 5.406026 6.148922 5.411200 6.114229 6.043614 43 H 4.481816 5.046263 4.675635 5.087273 5.452003 44 H 2.665271 1.087374 2.178345 2.673546 4.141051 45 H 3.283887 1.087797 2.157249 2.833816 4.199330 46 H 6.142467 4.161620 2.760318 2.154088 1.087939 47 H 6.760141 4.691456 3.500070 2.167306 1.088796 48 H 5.807263 4.235991 2.801831 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598851 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709603 3.022230 2.496051 3.710363 1.397613 22 C 5.960953 4.396483 3.763632 2.447626 2.416317 23 C 6.306991 5.195598 4.259283 1.428137 2.793349 24 C 5.522068 4.930381 3.751822 2.449279 2.415918 25 C 4.142016 3.752911 2.477635 3.712921 1.397101 26 C 3.835454 6.193559 5.732097 10.294078 6.750917 27 C 4.835445 7.200591 6.552165 10.588686 7.394050 28 C 6.077621 8.476373 7.895282 11.935715 8.770099 29 C 6.520180 8.906955 8.515509 12.945045 9.535677 30 C 5.821421 8.120841 7.908251 12.713390 9.053192 31 C 4.491695 6.768298 6.556203 11.450782 7.717604 32 H 7.019735 8.422486 7.637414 9.956766 7.914756 33 H 5.498906 7.237815 7.041698 11.446377 8.022505 34 H 2.529523 4.276035 3.264160 7.120491 3.851948 35 H 2.116087 4.252486 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203985 6.591130 2.927951 37 H 4.814703 2.731871 2.718729 4.574227 2.152968 38 H 6.848461 5.060193 4.636395 2.663075 3.397059 39 H 6.161835 5.866953 4.619032 2.666451 3.396344 40 H 3.756432 4.016527 2.671388 4.586374 2.141196 41 H 4.860431 7.124752 6.299119 9.863620 6.960381 42 H 7.577931 9.966659 9.588023 13.970044 10.605071 43 H 6.461998 8.660903 8.591091 13.577658 9.806503 44 H 3.060616 4.679179 4.609136 9.551287 5.750793 45 H 2.612800 3.914390 3.434876 7.858003 4.297236 46 H 2.746474 4.795074 4.156546 8.493004 5.033078 47 H 2.700466 4.527343 4.398595 9.380587 5.563011 48 H 3.426835 5.714412 5.382091 10.168004 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006710 9.053879 9.029215 7.937270 6.724697 27 C 8.714687 9.636458 9.416516 8.208720 7.112205 28 C 10.091502 11.018837 10.782761 9.556896 8.479012 29 C 10.813073 11.837574 11.731421 10.566282 9.411071 30 C 10.258617 11.376331 11.430809 10.364257 9.128775 31 C 8.899545 10.035871 10.144044 9.126359 7.864626 32 H 8.766219 9.322839 9.097509 8.272178 7.647493 33 H 8.957865 10.007928 10.220206 9.410102 8.289058 34 H 5.171727 6.047474 5.879176 4.757101 3.587613 35 H 6.790267 8.055137 8.380815 7.520634 6.149033 36 H 2.920032 4.238650 5.259845 5.269683 4.275319 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304925 9.114500 8.760830 7.496313 6.497343 42 H 11.888724 12.904871 12.773577 11.589035 10.452537 43 H 10.959293 12.127313 12.268063 11.252493 9.987178 44 H 6.678113 7.855376 8.218795 7.485614 6.241800 45 H 5.251053 6.310032 6.565209 5.828785 4.665945 46 H 6.391697 7.365627 7.231931 6.067386 4.845282 47 H 6.770595 7.910653 8.043891 7.063532 5.760939 48 H 7.795469 8.883880 8.868127 7.746124 6.474166 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219397 5.217183 5.837690 6.421901 6.417043 33 H 3.299359 4.156649 4.572563 4.310216 3.475510 34 H 3.183459 3.589354 4.971577 5.853323 5.616078 35 H 2.703269 3.936449 4.873792 4.939440 4.025440 36 H 7.237585 8.269569 9.538232 9.933413 9.099134 37 H 8.289488 9.135546 10.493381 11.097873 10.419941 38 H 10.022299 10.652020 12.034709 12.820182 12.310155 39 H 8.176306 8.266925 9.568605 10.673205 10.610441 40 H 5.921123 6.188416 7.535828 8.523257 8.337664 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393713 2.137986 1.079633 2.159456 43 H 3.399035 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168974 5.145561 5.204559 4.236075 45 H 3.446106 4.434941 5.672225 6.126194 5.453391 46 H 3.356482 3.618679 4.725464 5.487675 5.321957 47 H 3.999974 4.622961 5.535490 5.919124 5.450312 48 H 2.664981 3.048432 3.806702 4.220461 3.951928 31 32 33 34 35 31 C 0.000000 32 H 5.842003 0.000000 33 H 2.878345 4.148059 0.000000 34 H 4.418748 5.252828 5.157687 0.000000 35 H 2.790455 7.032579 4.431215 3.528521 0.000000 36 H 7.750787 9.266417 8.091051 5.310260 5.194025 37 H 9.043778 9.166864 9.002274 5.702540 6.803437 38 H 10.955887 10.101531 10.795734 7.067882 8.924626 39 H 9.443349 8.329800 9.800566 5.026536 8.055904 40 H 7.130461 7.186744 7.784805 2.795203 5.600142 41 H 3.357011 5.088601 4.841921 3.145995 4.416493 42 H 3.376704 7.120399 5.082414 6.901673 5.937984 43 H 2.127785 7.110564 3.742439 6.533516 4.513871 44 H 2.948579 5.147012 2.581319 3.520630 2.464780 45 H 4.132131 4.646106 3.732568 2.361639 3.245274 46 H 4.347505 7.416421 6.336817 2.607520 3.053049 47 H 4.501463 8.586353 6.693995 3.903178 2.518045 48 H 3.199100 7.636104 5.733030 3.698600 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297310 0.000000 38 H 4.700335 2.456139 0.000000 39 H 6.281161 4.940367 4.283844 0.000000 40 H 4.740890 4.280255 4.940613 2.472531 0.000000 41 H 8.198205 8.838680 10.154456 7.450113 5.522681 42 H 10.988250 12.176633 13.891983 11.657950 9.545089 43 H 9.585854 11.034324 13.026392 11.553256 9.242474 44 H 5.546356 6.652800 8.645524 8.045824 5.849823 45 H 4.817981 5.401856 7.141766 6.379214 4.346169 46 H 5.810449 6.836008 8.392485 6.285604 3.953912 47 H 5.427323 6.972971 8.846561 7.466386 5.083459 48 H 6.717021 8.086100 9.876454 7.999749 5.623559 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625734 6.213784 4.689129 0.000000 45 H 4.473068 7.183198 6.118077 1.769820 0.000000 46 H 3.387634 6.440854 6.183996 4.647812 4.310888 47 H 4.739940 6.824267 6.074684 4.784554 4.893275 48 H 3.332806 5.111105 4.706329 4.428242 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113830646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715804817 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000002 0.000005 -0.000008 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000467 -0.000001563 -0.000001715 2 9 0.000000004 -0.000000617 -0.000000625 3 9 0.000002481 0.000001766 0.000001055 4 8 0.000000478 0.000000388 0.000000845 5 7 -0.000000324 0.000000353 0.000000965 6 7 -0.000001230 0.000001016 0.000001198 7 7 -0.000001191 0.000001274 0.000001357 8 7 -0.000000280 -0.000000522 -0.000001008 9 7 -0.000000974 0.000000456 0.000001105 10 6 -0.000001708 0.000000829 0.000002290 11 6 -0.000001489 0.000000161 0.000001058 12 6 -0.000000516 0.000000140 0.000000168 13 6 0.000000205 -0.000000020 -0.000000121 14 6 0.000000714 -0.000000507 -0.000000659 15 6 0.000001611 -0.000000492 -0.000001027 16 6 0.000000310 -0.000000988 -0.000000789 17 6 -0.000000728 -0.000001554 -0.000001576 18 6 -0.000000398 -0.000000759 -0.000000591 19 6 -0.000001682 0.000000385 0.000000173 20 6 -0.000000547 -0.000000632 -0.000000277 21 6 -0.000001105 -0.000001050 -0.000000487 22 6 -0.000001340 -0.000000719 -0.000000475 23 6 -0.000000817 -0.000000051 0.000000433 24 6 -0.000000255 0.000000234 0.000000730 25 6 -0.000000157 0.000000062 0.000000020 26 6 0.000001035 0.000000501 -0.000000027 27 6 0.000001277 0.000000882 0.000000476 28 6 0.000001635 0.000001097 0.000000761 29 6 0.000001731 0.000000799 0.000000467 30 6 0.000001229 0.000000069 -0.000000068 31 6 0.000000705 -0.000000060 -0.000000383 32 1 -0.000001423 0.000001771 0.000002334 33 1 -0.000001369 0.000000391 0.000000398 34 1 0.000000494 0.000000502 -0.000000088 35 1 0.000000481 -0.000000877 -0.000001179 36 1 -0.000001152 -0.000001910 -0.000001586 37 1 -0.000001827 -0.000001401 -0.000000980 38 1 -0.000001994 -0.000000925 -0.000000361 39 1 0.000000090 0.000000797 0.000000755 40 1 0.000000373 0.000000289 0.000000067 41 1 0.000001529 0.000001196 0.000000788 42 1 0.000002036 0.000001087 0.000000313 43 1 0.000000859 0.000000044 -0.000000461 44 1 -0.000001007 -0.000000531 -0.000000234 45 1 -0.000000981 -0.000000196 0.000000050 46 1 0.000001849 -0.000000035 -0.000000654 47 1 0.000001833 -0.000000857 -0.000001490 48 1 0.000002002 -0.000000222 -0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000098 Search for a local minimum. Step number 137 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= -1.51D-10 DEPred=-1.92D-10 R= 7.85D-01 Trust test= 7.85D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00263 0.00388 0.00682 0.00730 Eigenvalues --- 0.00847 0.00889 0.01208 0.01480 0.01529 Eigenvalues --- 0.01624 0.01765 0.01905 0.01977 0.02074 Eigenvalues --- 0.02108 0.02117 0.02142 0.02161 0.02186 Eigenvalues --- 0.02212 0.02234 0.02254 0.02294 0.02335 Eigenvalues --- 0.02372 0.02394 0.02500 0.02628 0.02679 Eigenvalues --- 0.02771 0.03570 0.03795 0.04358 0.04615 Eigenvalues --- 0.04844 0.04966 0.05121 0.05538 0.05608 Eigenvalues --- 0.05694 0.05762 0.05873 0.06546 0.06827 Eigenvalues --- 0.08040 0.08435 0.08824 0.09533 0.11747 Eigenvalues --- 0.13228 0.13707 0.14151 0.14575 0.14628 Eigenvalues --- 0.14743 0.15163 0.15493 0.15633 0.15696 Eigenvalues --- 0.15909 0.15959 0.15998 0.16533 0.17171 Eigenvalues --- 0.17747 0.18522 0.19451 0.19618 0.20832 Eigenvalues --- 0.21219 0.21790 0.22067 0.22259 0.22750 Eigenvalues --- 0.23227 0.23436 0.23888 0.24152 0.24797 Eigenvalues --- 0.25173 0.25917 0.26035 0.26722 0.27726 Eigenvalues --- 0.28249 0.29017 0.29440 0.30977 0.31679 Eigenvalues --- 0.33379 0.33944 0.35196 0.36153 0.36502 Eigenvalues --- 0.37108 0.37979 0.38773 0.39966 0.42061 Eigenvalues --- 0.42911 0.43921 0.44449 0.44760 0.45375 Eigenvalues --- 0.45930 0.46265 0.46683 0.46961 0.47495 Eigenvalues --- 0.48097 0.48577 0.49020 0.49522 0.49867 Eigenvalues --- 0.50337 0.50811 0.52314 0.52722 0.53101 Eigenvalues --- 0.53700 0.55040 0.56365 0.57505 0.59225 Eigenvalues --- 0.60122 0.61126 0.62072 0.62644 0.62920 Eigenvalues --- 0.63720 0.64713 0.65897 0.67100 0.68903 Eigenvalues --- 0.74359 0.76226 1.34407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.10458358D-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= 2.11263735D-03 Quartic linear search produced a step of -0.13156. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 -0.00000 3.27788 R2 3.23835 0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 0.00000 -0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 0.00000 -0.00000 2.62203 R49 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 -0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 -0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 -0.00000 0.00000 -0.00000 1.78368 A8 1.95957 0.00000 -0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 -0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 -0.00000 0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00000 0.00000 1.86251 A24 1.90328 0.00000 -0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 -0.00000 0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 0.00000 1.93822 A28 1.91927 0.00000 -0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 -0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 -0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 -0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 0.00000 1.89514 A33 1.91373 -0.00000 -0.00000 0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 -0.00000 0.00000 -0.00000 1.92708 A36 1.90099 0.00000 -0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 0.00000 1.89587 A39 1.98503 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.670747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064257 6.675678 2 9 0 -1.752082 11.004202 3.035856 3 9 0 2.296315 9.258788 -0.100032 4 8 0 1.182299 8.323103 4.443767 5 7 0 1.088871 11.261550 5.002158 6 7 0 2.345384 11.047028 5.440336 7 7 0 2.230173 12.965973 4.247755 8 7 0 -0.469178 7.321267 6.504810 9 7 0 3.560775 4.031869 12.060181 10 6 0 2.985820 12.095764 4.963089 11 6 0 1.043362 12.403345 4.290510 12 6 0 0.041210 10.303142 5.229386 13 6 0 0.060703 9.131443 4.219259 14 6 0 -1.251240 8.299384 4.378403 15 6 0 -1.236365 7.070976 3.468122 16 6 0 -1.416649 7.872526 5.805722 17 6 0 -2.172767 7.350927 8.051042 18 6 0 -0.872588 7.022496 7.785897 19 6 0 2.813049 4.542577 11.337329 20 6 0 0.073904 6.393682 8.712180 21 6 0 -0.174363 6.353313 10.086973 22 6 0 0.717539 5.746429 10.949451 23 6 0 1.888253 5.170113 10.448214 24 6 0 2.150199 5.213594 9.076946 25 6 0 1.249505 5.820108 8.221399 26 6 0 0.169082 9.642183 2.794995 27 6 0 1.207093 9.216998 1.972981 28 6 0 1.289289 9.684019 0.674069 29 6 0 0.369480 10.570376 0.144973 30 6 0 -0.666692 11.007047 0.957914 31 6 0 -0.744664 10.537906 2.253331 32 1 0 4.037239 12.242224 5.144309 33 1 0 0.133752 12.770100 3.844104 34 1 0 1.064419 7.914938 5.314799 35 1 0 -2.087818 8.945207 4.109635 36 1 0 -2.732578 7.191857 8.956070 37 1 0 -1.064064 6.817159 10.490091 38 1 0 0.522153 5.721135 12.011689 39 1 0 3.056757 4.769697 8.691770 40 1 0 1.444450 5.849705 7.159628 41 1 0 1.945715 8.532840 2.358652 42 1 0 0.472464 10.911539 -0.874148 43 1 0 -1.409203 11.707139 0.604466 44 1 0 -0.910993 10.826160 5.183070 45 1 0 0.174143 9.901051 6.231361 46 1 0 -0.369855 6.454995 3.699075 47 1 0 -2.138622 6.477997 3.608781 48 1 0 -1.178037 7.372882 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664164 4.216764 4.771022 0.000000 5 N 5.382782 3.464619 5.612604 2.992490 0.000000 6 N 6.163563 4.751062 5.822017 3.125009 1.347904 7 N 7.502774 4.601695 5.714092 4.763686 2.185579 8 N 2.552343 5.219530 7.417943 2.824703 4.495699 9 N 9.330556 12.580872 13.296253 9.059890 10.401648 10 C 7.340828 5.230053 5.844573 4.213710 2.072644 11 C 6.332951 3.368422 5.543914 4.085482 1.346184 12 C 3.972973 2.918724 5.880380 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749581 3.990374 5.477050 2.893033 5.031988 16 C 1.734580 4.194290 7.112367 2.968581 4.290551 17 C 1.713660 6.218961 9.489607 5.021357 5.935229 18 C 2.539399 6.260222 8.788107 4.133276 5.437472 19 C 8.174919 11.467671 12.382362 8.029503 9.394241 20 C 3.976433 7.537358 9.529062 4.813580 6.204075 21 C 4.692615 8.592916 10.877551 6.129141 7.179268 22 C 6.063023 9.816730 11.701294 7.012787 8.119405 23 C 6.751545 10.110969 11.320304 6.818585 8.210002 24 C 6.280716 9.233293 10.030048 5.663234 7.369401 25 C 4.968436 7.923017 9.064576 4.532107 6.324444 26 C 5.196106 2.367273 3.612935 2.342014 2.887894 27 C 6.352438 3.616700 2.342122 2.627632 3.656512 28 C 7.498999 4.070732 1.339461 4.009260 4.610979 29 C 7.723532 3.611985 2.343712 4.918388 4.958577 30 C 6.809028 2.344339 3.599315 4.772159 4.416185 31 C 5.508461 1.358186 4.052408 3.662861 3.382538 32 H 8.245918 6.284466 6.279714 4.899077 3.110435 33 H 6.276685 2.707033 5.706330 4.608127 2.128161 34 H 4.198877 4.761283 5.713484 0.969119 3.361272 35 H 2.833449 2.346312 6.086071 3.345492 4.031550 36 H 2.447652 7.109450 10.562905 6.080038 6.841001 37 H 4.415205 8.577313 11.375605 6.623597 7.382759 38 H 6.760814 10.660606 12.741916 8.029911 8.952702 39 H 7.103611 9.694501 9.900807 5.846863 7.722043 40 H 4.904707 7.334313 8.065370 3.682706 5.836880 41 H 6.510431 4.498882 2.587479 2.230359 3.894633 42 H 8.747236 4.499481 2.580169 5.956852 5.918906 43 H 7.236546 2.554084 4.496844 5.736533 5.077265 44 H 3.719146 2.312932 6.376099 3.345704 2.054689 45 H 3.612803 3.890827 6.708401 2.588781 2.049054 46 H 4.228101 4.800593 5.422447 2.540389 5.189303 47 H 3.536864 4.578667 6.415354 3.889747 5.936378 48 H 4.640892 3.726994 4.690211 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789171 6.651579 0.000000 9 N 9.721728 11.942476 7.610704 0.000000 10 C 1.318245 1.356455 6.091776 10.757588 0.000000 11 C 2.203850 1.314115 5.746166 11.695588 2.078488 12 C 2.430450 3.584108 3.283106 9.918467 3.457620 13 C 3.221842 4.405796 2.963318 9.986802 4.230460 14 C 4.648974 5.823604 2.467781 10.018828 5.719006 15 C 5.703293 6.883001 3.142085 10.299137 6.731290 16 C 4.935977 6.455214 1.300120 8.868126 6.158531 17 C 6.394578 8.085766 2.300854 7.743568 7.658978 18 C 5.661613 7.580930 1.375932 6.846026 6.970911 19 C 8.792105 11.025217 6.468955 1.158634 9.884908 20 C 6.125211 8.232594 2.455165 5.380107 7.419479 21 C 7.069040 9.143606 3.722330 4.820157 8.319657 22 C 7.816430 9.966073 4.862432 3.501062 9.016412 23 C 7.734723 9.966847 5.073005 2.586768 8.902578 24 C 6.876916 9.133831 4.233119 3.505124 8.061411 25 C 6.021291 8.234983 2.855525 4.824523 7.281155 26 C 3.702392 4.172073 4.422302 11.350017 4.319109 27 C 4.082556 4.502899 5.190487 11.583480 4.515740 28 C 5.068573 4.942440 6.532407 12.913172 5.204846 29 C 5.672059 5.102341 7.190798 13.960968 5.690894 30 C 5.400584 4.801278 6.662736 13.776246 5.528795 31 C 4.468177 4.326996 5.338327 12.531546 4.866850 32 H 2.092486 2.143154 6.809888 10.745523 1.076928 33 H 3.226183 2.143894 6.093658 12.474178 3.137061 34 H 3.386240 5.292497 2.029899 8.173751 4.614628 35 H 5.083473 5.901753 3.315726 10.920562 6.032926 36 H 7.280689 8.951958 3.338923 7.695929 8.525977 37 H 7.417287 9.360911 4.060847 5.622470 8.649449 38 H 8.652860 10.755635 5.819697 3.476953 9.817755 39 H 7.105121 9.360099 4.870885 3.484914 8.220666 40 H 5.547956 7.729013 2.501250 5.639041 6.798077 41 H 3.997206 4.827245 4.948762 10.816046 4.534240 42 H 6.587784 5.791729 8.259889 14.972121 6.464726 43 H 6.157784 5.301252 7.411719 14.657553 6.202003 44 H 3.273982 3.914146 3.771800 10.651468 4.104319 45 H 2.579393 4.189952 2.672812 8.938217 3.785605 46 H 5.611709 7.032356 2.938101 9.551413 6.684052 47 H 6.658600 7.847834 3.447482 10.482978 7.723559 48 H 5.917148 6.798894 4.142324 11.246170 6.789014 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702703 2.531727 1.561680 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373625 2.892302 2.506852 1.498936 2.477773 17 C 7.071917 4.645321 4.779245 3.903468 4.685977 18 C 6.696427 4.258335 4.247304 3.658530 4.333344 19 C 10.704257 8.841616 8.905056 8.891496 9.204075 20 C 7.523766 5.235915 5.261354 4.916232 5.447539 21 C 8.466683 6.264485 6.496408 6.126551 6.741816 22 C 9.421369 7.344400 7.562092 7.319314 7.844900 23 C 9.536813 7.549552 7.604732 7.516074 7.880242 24 C 8.707903 6.719751 6.581235 6.570251 6.810109 25 C 7.670292 5.523560 5.328725 5.212404 5.507982 26 C 3.259593 2.525762 1.516947 2.515472 3.006574 27 C 3.943419 3.625350 2.523350 3.559701 3.579294 28 C 4.531430 4.763604 3.792511 4.700382 4.584065 29 C 4.582507 5.102002 4.331937 5.070114 5.086045 30 C 3.997516 4.386580 3.831889 4.401464 4.703013 31 C 3.290441 3.087008 2.547868 3.127863 3.706358 32 H 3.117407 4.442469 5.132788 6.640829 7.573791 33 H 1.077581 2.830804 3.658676 4.710730 5.873551 34 H 4.603847 2.599572 1.920296 2.527235 3.068566 35 H 4.668589 2.762352 2.159362 1.090497 2.156212 36 H 7.948886 5.591259 5.831106 4.937208 5.689538 37 H 8.607062 6.406928 6.778225 6.291642 7.028667 38 H 10.224490 8.199130 8.518515 8.249809 8.826494 39 H 9.038663 7.190316 6.928529 7.044336 7.142359 40 H 7.165396 5.052526 4.618477 4.582891 4.722869 41 H 4.418951 3.873271 2.715411 3.788723 3.673365 42 H 5.406025 6.148923 5.411200 6.114229 6.043619 43 H 4.481819 5.046264 4.675635 5.087272 5.452009 44 H 2.665272 1.087374 2.178346 2.673547 4.141053 45 H 3.283887 1.087797 2.157248 2.833815 4.199327 46 H 6.142462 4.161617 2.760315 2.154088 1.087939 47 H 6.760142 4.691456 3.500070 2.167306 1.088796 48 H 5.807267 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598854 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221483 0.000000 21 C 4.709606 3.022228 2.496052 3.710363 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306992 5.195601 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751823 2.449279 2.415918 25 C 4.142015 3.752915 2.477635 3.712921 1.397101 26 C 3.835454 6.193556 5.732097 10.294076 6.750918 27 C 4.835446 7.200590 6.552168 10.588689 7.394054 28 C 6.077621 8.476372 7.895284 11.935719 8.770103 29 C 6.520179 8.906952 8.515509 12.945046 9.535678 30 C 5.821419 8.120834 7.908249 12.713388 9.053191 31 C 4.491693 6.768291 6.556200 11.450778 7.717602 32 H 7.019731 8.422473 7.637405 9.956742 7.914744 33 H 5.498903 7.237803 7.041691 11.446362 8.022497 34 H 2.529526 4.276038 3.264165 7.120491 3.851952 35 H 2.116087 4.252485 4.323020 9.779632 5.689177 36 H 3.481332 1.075997 2.203985 6.591135 2.927953 37 H 4.814709 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161832 5.866958 4.619033 2.666451 3.396345 40 H 3.756428 4.016534 2.671388 4.586375 2.141197 41 H 4.860433 7.124754 6.299124 9.863626 6.960388 42 H 7.577930 9.966656 9.588024 13.970046 10.605073 43 H 6.461995 8.660895 8.591087 13.577655 9.806500 44 H 3.060611 4.679165 4.609127 9.551273 5.750783 45 H 2.612796 3.914378 3.434867 7.857988 4.297226 46 H 2.746476 4.795081 4.156550 8.493006 5.033080 47 H 2.700464 4.527345 4.398592 9.380584 5.563008 48 H 3.426835 5.714413 5.382092 10.168006 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053886 9.029215 7.937262 6.724687 27 C 8.714699 9.636469 9.416520 8.208715 7.112200 28 C 10.091513 11.018847 10.782765 9.556893 8.479008 29 C 10.813082 11.837582 11.731423 10.566277 9.411064 30 C 10.258623 11.376336 11.430807 10.364249 9.128765 31 C 8.899551 10.035876 10.144041 9.126349 7.864614 32 H 8.766231 9.322846 9.097490 8.272134 7.647452 33 H 8.957874 10.007933 10.220194 9.410074 8.289029 34 H 5.171740 6.047484 5.879177 4.757092 3.587602 35 H 6.790271 8.055140 8.380815 7.520631 6.149029 36 H 2.920027 4.238648 5.259850 5.269691 4.275327 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114513 8.760837 7.496311 6.497340 42 H 11.888733 12.904880 12.773579 11.589031 10.452532 43 H 10.959298 12.127317 12.268060 11.252483 9.987167 44 H 6.678117 7.855377 8.218783 7.485590 6.241775 45 H 5.251061 6.310035 6.565196 5.828756 4.665913 46 H 6.391697 7.365626 7.231933 6.067392 4.845288 47 H 6.770585 7.910643 8.043888 7.063534 5.760943 48 H 7.795468 8.883880 8.868128 7.746127 6.474170 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219399 5.217187 5.837695 6.421907 6.417050 33 H 3.299355 4.156645 4.572557 4.310211 3.475508 34 H 3.183460 3.589355 4.971578 5.853323 5.616078 35 H 2.703267 3.936445 4.873788 4.939436 4.025436 36 H 7.237581 8.269567 9.538230 9.933407 9.099125 37 H 8.289505 9.135564 10.493400 11.097889 10.419955 38 H 10.022311 10.652036 12.034724 12.820194 12.310165 39 H 8.176291 8.266914 9.568596 10.673194 10.610426 40 H 5.921104 6.188401 7.535816 8.523243 8.337647 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875980 4.168976 5.145562 5.204560 4.236077 45 H 3.446106 4.434942 5.672226 6.126195 5.453391 46 H 3.356483 3.618678 4.725465 5.487678 5.321960 47 H 3.999977 4.622963 5.535494 5.919131 5.450319 48 H 2.664987 3.048435 3.806707 4.220468 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842008 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418748 5.252822 5.157683 0.000000 35 H 2.790451 7.032581 4.431218 3.528522 0.000000 36 H 7.750778 9.266400 8.091035 5.310263 5.194024 37 H 9.043793 9.166897 9.002300 5.702561 6.803445 38 H 10.955896 10.101552 10.795750 7.067896 8.924631 39 H 9.443333 8.329735 9.800524 5.026518 8.055898 40 H 7.130442 7.186680 7.784761 2.795175 5.600134 41 H 3.357011 5.088604 4.841916 3.145997 4.416490 42 H 3.376704 7.120405 5.082408 6.901674 5.937980 43 H 2.127786 7.110570 3.742439 6.533516 4.513867 44 H 2.948580 5.147012 2.581322 3.520628 2.464785 45 H 4.132132 4.646104 3.732569 2.361635 3.245277 46 H 4.347507 7.416414 6.336813 2.607516 3.053049 47 H 4.501469 8.586351 6.693999 3.903174 2.518047 48 H 3.199107 7.636107 5.733035 3.698600 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281172 4.940367 4.283844 0.000000 40 H 4.740901 4.280256 4.940613 2.472531 0.000000 41 H 8.198207 8.838701 10.154474 7.450104 5.522668 42 H 10.988245 12.176649 13.891996 11.657941 9.545076 43 H 9.585843 11.034337 13.026400 11.553241 9.242457 44 H 5.546338 6.652818 8.645532 8.045792 5.849786 45 H 4.817967 5.401882 7.141779 6.379174 4.346121 46 H 5.810458 6.836006 8.392483 6.285611 3.953923 47 H 5.427327 6.972956 8.846548 7.466393 5.083470 48 H 6.717024 8.086099 9.876452 7.999753 5.623565 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625736 6.213785 4.689130 0.000000 45 H 4.473069 7.183198 6.118078 1.769820 0.000000 46 H 3.387631 6.440858 6.184000 4.647811 4.310882 47 H 4.739939 6.824275 6.074692 4.784556 4.893271 48 H 3.332806 5.111113 4.706338 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118961277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720935342 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000022 -0.000002 0.000007 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000530 -0.000001538 -0.000001745 2 9 0.000000058 -0.000000604 -0.000000670 3 9 0.000002363 0.000001738 0.000001106 4 8 0.000000581 0.000000511 0.000000425 5 7 -0.000001058 0.000000341 0.000000637 6 7 -0.000000966 0.000000888 0.000001490 7 7 -0.000001385 0.000000807 0.000001723 8 7 -0.000000239 -0.000000369 -0.000000481 9 7 -0.000001186 0.000000414 0.000001011 10 6 -0.000001418 0.000001448 0.000001734 11 6 -0.000001095 0.000000705 0.000000903 12 6 -0.000000720 -0.000000238 0.000000172 13 6 0.000000229 0.000000076 -0.000000130 14 6 0.000000651 -0.000000600 -0.000000771 15 6 0.000001673 -0.000000372 -0.000000985 16 6 0.000000447 -0.000001082 -0.000000775 17 6 -0.000000679 -0.000001604 -0.000001382 18 6 -0.000000209 -0.000000857 -0.000001094 19 6 -0.000001233 0.000000348 0.000000410 20 6 -0.000000583 -0.000000676 -0.000000527 21 6 -0.000001270 -0.000000869 -0.000000650 22 6 -0.000001335 -0.000000727 -0.000000229 23 6 -0.000000876 -0.000000062 0.000000229 24 6 -0.000000378 0.000000328 0.000000436 25 6 -0.000000171 -0.000000044 0.000000119 26 6 0.000000824 0.000000278 0.000000074 27 6 0.000001413 0.000000972 0.000000564 28 6 0.000001922 0.000001064 0.000000629 29 6 0.000001666 0.000000826 0.000000288 30 6 0.000001084 0.000000240 -0.000000096 31 6 0.000000703 -0.000000000 -0.000000175 32 1 -0.000001583 0.000001686 0.000002395 33 1 -0.000001186 0.000000183 0.000000531 34 1 0.000000374 0.000000351 0.000000230 35 1 0.000000464 -0.000000885 -0.000001145 36 1 -0.000001200 -0.000001926 -0.000001589 37 1 -0.000001783 -0.000001357 -0.000000908 38 1 -0.000001988 -0.000000876 -0.000000287 39 1 0.000000042 0.000000761 0.000000797 40 1 0.000000347 0.000000255 0.000000217 41 1 0.000001538 0.000001193 0.000000802 42 1 0.000002053 0.000001024 0.000000393 43 1 0.000000926 -0.000000037 -0.000000413 44 1 -0.000000915 -0.000000447 -0.000000283 45 1 -0.000001010 -0.000000164 0.000000144 46 1 0.000001785 -0.000000036 -0.000000664 47 1 0.000001837 -0.000000826 -0.000001528 48 1 0.000002016 -0.000000241 -0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000048 Search for a local minimum. Step number 138 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 48 49 50 52 54 55 56 57 58 59 60 61 62 64 65 66 67 69 70 71 72 73 74 76 77 79 80 81 82 83 84 85 86 87 88 89 90 93 94 95 96 98 99 100 101 102 103 104 105 109 110 111 112 113 114 115 116 117 118 119 120 122 123 124 125 126 127 128 129 132 133 134 135 136 137 138 DE= -5.18D-11 DEPred=-1.67D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00219 0.00334 0.00622 0.00683 Eigenvalues --- 0.00836 0.00972 0.01148 0.01425 0.01601 Eigenvalues --- 0.01627 0.01741 0.01890 0.01933 0.01983 Eigenvalues --- 0.02086 0.02122 0.02127 0.02162 0.02181 Eigenvalues --- 0.02223 0.02229 0.02285 0.02293 0.02310 Eigenvalues --- 0.02337 0.02400 0.02496 0.02540 0.02658 Eigenvalues --- 0.02777 0.03532 0.03970 0.04369 0.04568 Eigenvalues --- 0.04623 0.04901 0.05074 0.05135 0.05546 Eigenvalues --- 0.05613 0.05674 0.05720 0.06430 0.06764 Eigenvalues --- 0.07328 0.08510 0.09201 0.09480 0.11684 Eigenvalues --- 0.12858 0.13534 0.13832 0.14402 0.14652 Eigenvalues --- 0.14911 0.15087 0.15372 0.15425 0.15663 Eigenvalues --- 0.15854 0.15905 0.16005 0.16411 0.16877 Eigenvalues --- 0.17928 0.18573 0.19102 0.20117 0.20680 Eigenvalues --- 0.21097 0.21702 0.21887 0.22159 0.22693 Eigenvalues --- 0.23179 0.23493 0.23778 0.24033 0.24569 Eigenvalues --- 0.24905 0.25112 0.25790 0.26409 0.26999 Eigenvalues --- 0.27541 0.29154 0.29239 0.30012 0.31687 Eigenvalues --- 0.32660 0.33776 0.35158 0.35898 0.36428 Eigenvalues --- 0.37517 0.38254 0.39020 0.39377 0.42424 Eigenvalues --- 0.42943 0.44144 0.44483 0.45468 0.45619 Eigenvalues --- 0.45970 0.46409 0.46792 0.47289 0.47719 Eigenvalues --- 0.47802 0.48983 0.49277 0.49816 0.50178 Eigenvalues --- 0.50598 0.50994 0.51708 0.52079 0.53268 Eigenvalues --- 0.53885 0.55520 0.57631 0.59356 0.60574 Eigenvalues --- 0.61007 0.61949 0.62744 0.63369 0.64287 Eigenvalues --- 0.64496 0.65256 0.66653 0.67438 0.73391 Eigenvalues --- 0.75901 0.82938 1.36159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.54990253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40772055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 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-0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.044230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064251 6.675676 2 9 0 -1.752086 11.004200 3.035854 3 9 0 2.296315 9.258792 -0.100032 4 8 0 1.182298 8.323105 4.443766 5 7 0 1.088872 11.261548 5.002159 6 7 0 2.345382 11.047026 5.440345 7 7 0 2.230179 12.965970 4.247760 8 7 0 -0.469177 7.321268 6.504810 9 7 0 3.560775 4.031871 12.060183 10 6 0 2.985821 12.095761 4.963100 11 6 0 1.043368 12.403343 4.290510 12 6 0 0.041207 10.303143 5.229384 13 6 0 0.060701 9.131443 4.219258 14 6 0 -1.251241 8.299384 4.378402 15 6 0 -1.236365 7.070976 3.468120 16 6 0 -1.416649 7.872524 5.805722 17 6 0 -2.172767 7.350922 8.051040 18 6 0 -0.872587 7.022495 7.785896 19 6 0 2.813050 4.542579 11.337329 20 6 0 0.073905 6.393682 8.712179 21 6 0 -0.174359 6.353320 10.086973 22 6 0 0.717543 5.746437 10.949452 23 6 0 1.888254 5.170115 10.448215 24 6 0 2.150197 5.213589 9.076945 25 6 0 1.249503 5.820103 8.221398 26 6 0 0.169080 9.642184 2.794994 27 6 0 1.207092 9.217001 1.972980 28 6 0 1.289288 9.684021 0.674068 29 6 0 0.369478 10.570377 0.144972 30 6 0 -0.666694 11.007047 0.957912 31 6 0 -0.744667 10.537905 2.253329 32 1 0 4.037239 12.242221 5.144325 33 1 0 0.133760 12.770099 3.844098 34 1 0 1.064420 7.914941 5.314799 35 1 0 -2.087819 8.945205 4.109636 36 1 0 -2.732579 7.191849 8.956068 37 1 0 -1.064057 6.817172 10.490091 38 1 0 0.522160 5.721148 12.011690 39 1 0 3.056753 4.769688 8.691769 40 1 0 1.444445 5.849695 7.159627 41 1 0 1.945716 8.532844 2.358651 42 1 0 0.472463 10.911540 -0.874149 43 1 0 -1.409206 11.707137 0.604464 44 1 0 -0.910994 10.826163 5.183065 45 1 0 0.174137 9.901053 6.231360 46 1 0 -0.369854 6.454997 3.699072 47 1 0 -2.138621 6.477996 3.608781 48 1 0 -1.178039 7.372883 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818799 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664165 4.216764 4.771021 0.000000 5 N 5.382786 3.464625 5.612603 2.992488 0.000000 6 N 6.163563 4.751069 5.822024 3.125009 1.347904 7 N 7.502779 4.601705 5.714092 4.763683 2.185579 8 N 2.552343 5.219531 7.417943 2.824703 4.495696 9 N 9.330555 12.580874 13.296255 9.059892 10.401646 10 C 7.340829 5.230062 5.844580 4.213708 2.072645 11 C 6.332957 3.368430 5.543910 4.085478 1.346184 12 C 3.972976 2.918725 5.880379 2.416575 1.437975 13 C 3.996033 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749580 3.990373 5.477050 2.893034 5.031987 16 C 1.734580 4.194292 7.112367 2.968581 4.290551 17 C 1.713660 6.218964 9.489607 5.021358 5.935231 18 C 2.539399 6.260223 8.788107 4.133276 5.437470 19 C 8.174918 11.467672 12.382363 8.029505 9.394238 20 C 3.976433 7.537359 9.529062 4.813581 6.204073 21 C 4.692614 8.592915 10.877549 6.129140 7.179261 22 C 6.063022 9.816729 11.701293 7.012786 8.119398 23 C 6.751544 10.110970 11.320305 6.818587 8.209999 24 C 6.280715 9.233297 10.030051 5.663238 7.369403 25 C 4.968435 7.923021 9.064579 4.532112 6.324447 26 C 5.196107 2.367273 3.612935 2.342014 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610979 29 C 7.723534 3.611985 2.343712 4.918388 4.958579 30 C 6.809030 2.344339 3.599315 4.772158 4.416188 31 C 5.508463 1.358186 4.052408 3.662861 3.382542 32 H 8.245918 6.284476 6.279725 4.899076 3.110435 33 H 6.276695 2.707041 5.706320 4.608122 2.128161 34 H 4.198878 4.761283 5.713483 0.969119 3.361268 35 H 2.833449 2.346313 6.086072 3.345492 4.031551 36 H 2.447652 7.109453 10.562906 6.080039 6.841004 37 H 4.415205 8.577310 11.375602 6.623593 7.382749 38 H 6.760813 10.660603 12.741914 8.029909 8.952693 39 H 7.103610 9.694506 9.900812 5.846869 7.722048 40 H 4.904706 7.334319 8.065375 3.682713 5.836887 41 H 6.510432 4.498882 2.587479 2.230358 3.894630 42 H 8.747238 4.499481 2.580169 5.956852 5.918908 43 H 7.236549 2.554084 4.496844 5.736533 5.077269 44 H 3.719155 2.312930 6.376096 3.345704 2.054689 45 H 3.612803 3.890826 6.708402 2.588783 2.049054 46 H 4.228101 4.800591 5.422446 2.540388 5.189302 47 H 3.536861 4.578666 6.415355 3.889747 5.936378 48 H 4.640890 3.726991 4.690213 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789165 6.651576 0.000000 9 N 9.721720 11.942469 7.610704 0.000000 10 C 1.318245 1.356455 6.091771 10.757578 0.000000 11 C 2.203850 1.314115 5.746164 11.695585 2.078487 12 C 2.430450 3.584108 3.283106 9.918469 3.457620 13 C 3.221844 4.405796 2.963318 9.986804 4.230462 14 C 4.648974 5.823605 2.467781 10.018828 5.719008 15 C 5.703294 6.883002 3.142086 10.299139 6.731292 16 C 4.935974 6.455214 1.300120 8.868125 6.158530 17 C 6.394575 8.085768 2.300854 7.743567 7.658976 18 C 5.661607 7.580927 1.375931 6.846025 6.970906 19 C 8.792097 11.025209 6.468954 1.158634 9.884898 20 C 6.125204 8.232589 2.455164 5.380106 7.419471 21 C 7.069026 9.143596 3.722329 4.820157 8.319642 22 C 7.816417 9.966062 4.862431 3.501061 9.016397 23 C 7.734715 9.966840 5.073005 2.586768 8.902568 24 C 6.876914 9.133829 4.233120 3.505125 8.061407 25 C 6.021290 8.234982 2.855526 4.824523 7.281153 26 C 3.702398 4.172076 4.422302 11.350019 4.319115 27 C 4.082562 4.502899 5.190487 11.583482 4.515745 28 C 5.068580 4.942442 6.532408 12.913174 5.204854 29 C 5.672068 5.102347 7.190799 13.960970 5.690905 30 C 5.400593 4.801287 6.662737 13.776248 5.528806 31 C 4.468185 4.327004 5.338328 12.531548 4.866859 32 H 2.092486 2.143154 6.809882 10.745509 1.076928 33 H 3.226183 2.143894 6.093659 12.474178 3.137061 34 H 3.386235 5.292491 2.029900 8.173752 4.614622 35 H 5.083474 5.901757 3.315726 10.920562 6.032929 36 H 7.280686 8.951961 3.338923 7.695927 8.525975 37 H 7.417269 9.360897 4.060845 5.622469 8.649431 38 H 8.652843 10.755621 5.819696 3.476952 9.817736 39 H 7.105124 9.360100 4.870886 3.484914 8.220666 40 H 5.547961 7.729018 2.501252 5.639041 6.798081 41 H 3.997209 4.827242 4.948762 10.816047 4.534242 42 H 6.587793 5.791736 8.259890 14.972123 6.464737 43 H 6.157794 5.301263 7.411720 14.657555 6.202016 44 H 3.273982 3.914145 3.771804 10.651473 4.104319 45 H 2.579392 4.189952 2.672811 8.938221 3.785604 46 H 5.611708 7.032354 2.938104 9.551416 6.684052 47 H 6.658600 7.847835 3.447483 10.482979 7.723560 48 H 5.917151 6.798896 4.142325 11.246172 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498937 2.477773 17 C 7.071921 4.645324 4.779246 3.903468 4.685976 18 C 6.696427 4.258336 4.247305 3.658530 4.333344 19 C 10.704254 8.841618 8.905057 8.891497 9.204076 20 C 7.523765 5.235916 5.261354 4.916232 5.447540 21 C 8.466677 6.264482 6.496407 6.126550 6.741817 22 C 9.421362 7.344398 7.562091 7.319313 7.844902 23 C 9.536810 7.549553 7.604733 7.516074 7.880243 24 C 8.707904 6.719756 6.581238 6.570252 6.810110 25 C 7.670294 5.523565 5.328728 5.212405 5.507982 26 C 3.259593 2.525762 1.516947 2.515473 3.006573 27 C 3.943415 3.625350 2.523350 3.559702 3.579295 28 C 4.531427 4.763603 3.792511 4.700383 4.584066 29 C 4.582507 5.102002 4.331937 5.070115 5.086045 30 C 3.997519 4.386579 3.831889 4.401464 4.703012 31 C 3.290445 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132791 6.640830 7.573793 33 H 1.077581 2.830804 3.658674 4.710732 5.873551 34 H 4.603842 2.599571 1.920297 2.527236 3.068568 35 H 4.668593 2.762351 2.159362 1.090497 2.156212 36 H 7.948892 5.591262 5.831107 4.937208 5.689537 37 H 8.607052 6.406921 6.778221 6.291640 7.028668 38 H 10.224481 8.199126 8.518512 8.249808 8.826496 39 H 9.038666 7.190323 6.928534 7.044338 7.142359 40 H 7.165403 5.052535 4.618483 4.582893 4.722869 41 H 4.418945 3.873270 2.715411 3.788724 3.673366 42 H 5.406025 6.148923 5.411200 6.114230 6.043619 43 H 4.481825 5.046264 4.675635 5.087273 5.452008 44 H 2.665273 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142460 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193557 5.732097 10.294078 6.750918 27 C 4.835447 7.200591 6.552168 10.588690 7.394054 28 C 6.077622 8.476373 7.895285 11.935720 8.770103 29 C 6.520180 8.906953 8.515510 12.945047 9.535679 30 C 5.821420 8.120836 7.908250 12.713389 9.053192 31 C 4.491694 6.768293 6.556201 11.450779 7.717603 32 H 7.019729 8.422469 7.637397 9.956727 7.914734 33 H 5.498907 7.237811 7.041694 11.446361 8.022499 34 H 2.529527 4.276040 3.264166 7.120492 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203985 6.591133 2.927952 37 H 4.814707 2.731867 2.718729 4.574226 2.152968 38 H 6.848462 5.060192 4.636395 2.663075 3.397058 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756429 4.016532 2.671388 4.586375 2.141197 41 H 4.860433 7.124755 6.299124 9.863627 6.960388 42 H 7.577931 9.966657 9.588025 13.970047 10.605073 43 H 6.461996 8.660897 8.591088 13.577656 9.806501 44 H 3.060617 4.679173 4.609132 9.551278 5.750788 45 H 2.612795 3.914379 3.434867 7.857991 4.297227 46 H 2.746477 4.795081 4.156552 8.493008 5.033083 47 H 2.700463 4.527343 4.398592 9.380584 5.563008 48 H 3.426835 5.714413 5.382093 10.168008 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006718 9.053885 9.029216 7.937265 6.724691 27 C 8.714697 9.636468 9.416521 8.208719 7.112203 28 C 10.091512 11.018846 10.782766 9.556896 8.479011 29 C 10.813080 11.837581 11.731424 10.566280 9.411068 30 C 10.258622 11.376335 11.430808 10.364252 9.128769 31 C 8.899549 10.035875 10.144042 9.126352 7.864618 32 H 8.766212 9.322826 9.097476 8.272127 7.647447 33 H 8.957872 10.007931 10.220194 9.410076 8.289033 34 H 5.171739 6.047483 5.879178 4.757095 3.587606 35 H 6.790270 8.055139 8.380814 7.520632 6.149030 36 H 2.920028 4.238648 5.259848 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304938 9.114512 8.760838 7.496314 6.497343 42 H 11.888732 12.904879 12.773580 11.589034 10.452535 43 H 10.959296 12.127316 12.268061 11.252486 9.987171 44 H 6.678119 7.855379 8.218788 7.485598 6.241783 45 H 5.251058 6.310033 6.565198 5.828763 4.665920 46 H 6.391700 7.365629 7.231936 6.067393 4.845290 47 H 6.770587 7.910645 8.043888 7.063533 5.760941 48 H 7.795470 8.883882 8.868130 7.746129 6.474172 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219407 5.217194 5.837706 6.421921 6.417063 33 H 3.299351 4.156637 4.572549 4.310205 3.475507 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939438 4.025438 36 H 7.237582 8.269569 9.538231 9.933409 9.099127 37 H 8.289501 9.135561 10.493396 11.097885 10.419951 38 H 10.022308 10.652033 12.034721 12.820192 12.310163 39 H 8.176296 8.266919 9.568601 10.673199 10.610431 40 H 5.921110 6.188407 7.535821 8.523249 8.337653 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356481 3.618676 4.725463 5.487677 5.321958 47 H 3.999977 4.622963 5.535494 5.919131 5.450319 48 H 2.664987 3.048436 3.806708 4.220468 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842018 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418748 5.252816 5.157679 0.000000 35 H 2.790452 7.032584 4.431222 3.528523 0.000000 36 H 7.750781 9.266395 8.091045 5.310264 5.194024 37 H 9.043789 9.166875 9.002296 5.702557 6.803442 38 H 10.955894 10.101529 10.795745 7.067894 8.924629 39 H 9.443338 8.329733 9.800529 5.026523 8.055899 40 H 7.130448 7.186683 7.784768 2.795183 5.600136 41 H 3.357011 5.088608 4.841907 3.145996 4.416491 42 H 3.376704 7.120420 5.082402 6.901674 5.937982 43 H 2.127786 7.110585 3.742440 6.533516 4.513869 44 H 2.948577 5.147012 2.581323 3.520629 2.464786 45 H 4.132132 4.646103 3.732570 2.361637 3.245274 46 H 4.347505 7.416414 6.336811 2.607518 3.053049 47 H 4.501469 8.586352 6.694001 3.903176 2.518047 48 H 3.199105 7.636113 5.733033 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838697 10.154472 7.450109 5.522673 42 H 10.988247 12.176646 13.891994 11.657945 9.545082 43 H 9.585846 11.034333 13.026398 11.553246 9.242463 44 H 5.546348 6.652817 8.645533 8.045801 5.849797 45 H 4.817968 5.401873 7.141774 6.379184 4.346132 46 H 5.810458 6.836009 8.392487 6.285612 3.953923 47 H 5.427325 6.972959 8.846551 7.466391 5.083467 48 H 6.717023 8.086100 9.876454 7.999755 5.623566 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689127 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387630 6.440856 6.183998 4.647813 4.310883 47 H 4.739940 6.824275 6.074692 4.784558 4.893270 48 H 3.332808 5.111113 4.706336 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116593929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718568082 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000006 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000563 -0.000001522 -0.000001828 2 9 0.000000162 -0.000000623 -0.000000706 3 9 0.000002460 0.000001700 0.000001038 4 8 0.000000608 0.000000498 0.000000459 5 7 -0.000001391 0.000000396 0.000000720 6 7 -0.000000782 0.000000712 0.000001539 7 7 -0.000001383 0.000000585 0.000001884 8 7 -0.000000231 -0.000000529 -0.000000461 9 7 -0.000001180 0.000000445 0.000000944 10 6 -0.000001474 0.000001809 0.000001470 11 6 -0.000000890 0.000000875 0.000000822 12 6 -0.000000738 -0.000000261 0.000000084 13 6 0.000000255 0.000000131 -0.000000082 14 6 0.000000597 -0.000000561 -0.000000787 15 6 0.000001622 -0.000000406 -0.000001022 16 6 0.000000387 -0.000000919 -0.000000812 17 6 -0.000000650 -0.000001528 -0.000001412 18 6 -0.000000126 -0.000000902 -0.000001079 19 6 -0.000001359 0.000000393 0.000000424 20 6 -0.000000483 -0.000000648 -0.000000672 21 6 -0.000001308 -0.000000947 -0.000000605 22 6 -0.000001177 -0.000000813 -0.000000213 23 6 -0.000000810 -0.000000094 0.000000115 24 6 -0.000000432 0.000000347 0.000000559 25 6 -0.000000081 -0.000000049 0.000000213 26 6 0.000000699 0.000000404 0.000000062 27 6 0.000001378 0.000000917 0.000000588 28 6 0.000001836 0.000001163 0.000000603 29 6 0.000001624 0.000000869 0.000000348 30 6 0.000001095 0.000000174 -0.000000023 31 6 0.000000669 0.000000023 -0.000000254 32 1 -0.000001646 0.000001629 0.000002409 33 1 -0.000001163 0.000000107 0.000000569 34 1 0.000000352 0.000000336 0.000000252 35 1 0.000000487 -0.000000891 -0.000001135 36 1 -0.000001240 -0.000001928 -0.000001548 37 1 -0.000001838 -0.000001341 -0.000000888 38 1 -0.000002015 -0.000000891 -0.000000308 39 1 -0.000000013 0.000000821 0.000000821 40 1 0.000000343 0.000000267 0.000000236 41 1 0.000001583 0.000001145 0.000000809 42 1 0.000002049 0.000001009 0.000000405 43 1 0.000000977 -0.000000076 -0.000000382 44 1 -0.000000907 -0.000000503 -0.000000264 45 1 -0.000000972 -0.000000190 0.000000203 46 1 0.000001796 -0.000000056 -0.000000653 47 1 0.000001854 -0.000000838 -0.000001537 48 1 0.000002021 -0.000000239 -0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002460 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000073 Search for a local minimum. Step number 139 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 139 DE= 2.23D-11 DEPred=-2.04D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00048 0.00220 0.00423 0.00526 Eigenvalues --- 0.00689 0.00761 0.00854 0.01033 0.01295 Eigenvalues --- 0.01441 0.01538 0.01721 0.01792 0.01856 Eigenvalues --- 0.01969 0.02065 0.02096 0.02107 0.02151 Eigenvalues --- 0.02162 0.02209 0.02231 0.02251 0.02296 Eigenvalues --- 0.02302 0.02341 0.02375 0.02446 0.02562 Eigenvalues --- 0.02630 0.02993 0.03462 0.03828 0.04015 Eigenvalues --- 0.04369 0.04417 0.04946 0.05219 0.05553 Eigenvalues --- 0.05601 0.05696 0.05855 0.06075 0.06540 Eigenvalues --- 0.07208 0.08096 0.09090 0.09632 0.11187 Eigenvalues --- 0.12361 0.12865 0.13647 0.13858 0.14342 Eigenvalues --- 0.14634 0.15021 0.15158 0.15328 0.15713 Eigenvalues --- 0.15745 0.15917 0.16023 0.16194 0.16810 Eigenvalues --- 0.17057 0.17600 0.18822 0.19601 0.20648 Eigenvalues --- 0.20867 0.21145 0.21590 0.21753 0.21922 Eigenvalues --- 0.22366 0.23407 0.23475 0.23485 0.23892 Eigenvalues --- 0.24330 0.24697 0.25127 0.25642 0.26245 Eigenvalues --- 0.27098 0.28221 0.29158 0.29545 0.30893 Eigenvalues --- 0.31925 0.32807 0.34913 0.35654 0.36263 Eigenvalues --- 0.36427 0.37096 0.38535 0.39338 0.40993 Eigenvalues --- 0.42833 0.43417 0.44196 0.44540 0.45078 Eigenvalues --- 0.45788 0.46273 0.46805 0.47596 0.47897 Eigenvalues --- 0.48184 0.48835 0.49419 0.49537 0.50052 Eigenvalues --- 0.50449 0.51123 0.51745 0.52867 0.52986 Eigenvalues --- 0.53376 0.57522 0.59245 0.59928 0.60643 Eigenvalues --- 0.61473 0.62179 0.62223 0.64129 0.64409 Eigenvalues --- 0.65418 0.66456 0.67924 0.72961 0.75654 Eigenvalues --- 0.76339 0.85485 1.33285 Eigenvalue 1 is 3.01D-06 Eigenvector: D62 D16 D61 D60 D39 1 -0.21743 0.21678 -0.21405 -0.20202 -0.19824 D15 D45 D59 D58 D42 1 0.19244 -0.18114 -0.17510 -0.17171 -0.16585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.98716871D-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: 0.35934 0.64066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 0.00000 2.49113 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56332 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 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D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13925 D100 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D102 -0.01706 -0.00000 -0.00000 0.00001 0.00001 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 0.00000 0.00000 -0.00000 -0.00000 3.12659 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03259 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 -0.00000 0.00001 0.00001 -3.11111 D108 0.00486 0.00000 -0.00000 0.00001 0.00001 0.00487 D109 -3.13947 0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 -0.00000 -0.00000 -0.00000 -0.00000 0.01226 D112 -3.13192 -0.00000 -0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 -0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13926 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 -0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 -0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 -0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 -0.00000 -0.00000 -0.00001 -0.00001 0.00081 D123 -0.01925 -0.00000 -0.00000 -0.00001 -0.00001 -0.01926 D124 -3.13552 -0.00000 0.00000 -0.00001 -0.00001 -3.13553 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.296946D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904989 8.064269 6.675681 2 9 0 -1.752089 11.004194 3.035848 3 9 0 2.296314 9.258796 -0.100041 4 8 0 1.182310 8.323120 4.443759 5 7 0 1.088866 11.261562 5.002142 6 7 0 2.345365 11.047058 5.440367 7 7 0 2.230177 12.965990 4.247761 8 7 0 -0.469162 7.321285 6.504818 9 7 0 3.560721 4.031792 12.060186 10 6 0 2.985805 12.095799 4.963132 11 6 0 1.043371 12.403351 4.290484 12 6 0 0.041205 10.303153 5.229369 13 6 0 0.060703 9.131446 4.219248 14 6 0 -1.251233 8.299384 4.378403 15 6 0 -1.236353 7.070963 3.468141 16 6 0 -1.416635 7.872538 5.805728 17 6 0 -2.172754 7.350944 8.051048 18 6 0 -0.872570 7.022521 7.785907 19 6 0 2.813024 4.542518 11.337318 20 6 0 0.073918 6.393700 8.712187 21 6 0 -0.174347 6.353331 10.086981 22 6 0 0.717544 5.746421 10.949454 23 6 0 1.888245 5.170086 10.448211 24 6 0 2.150192 5.213574 9.076945 25 6 0 1.249510 5.820110 8.221402 26 6 0 0.169075 9.642181 2.794982 27 6 0 1.207090 9.217003 1.972970 28 6 0 1.289283 9.684021 0.674057 29 6 0 0.369465 10.570367 0.144958 30 6 0 -0.666708 11.007033 0.957899 31 6 0 -0.744674 10.537897 2.253318 32 1 0 4.037218 12.242266 5.144382 33 1 0 0.133772 12.770092 3.844043 34 1 0 1.064439 7.914954 5.314792 35 1 0 -2.087816 8.945197 4.109635 36 1 0 -2.732565 7.191869 8.956077 37 1 0 -1.064038 6.817193 10.490101 38 1 0 0.522158 5.721124 12.011690 39 1 0 3.056739 4.769660 8.691765 40 1 0 1.444455 5.849710 7.159632 41 1 0 1.945716 8.532851 2.358641 42 1 0 0.472445 10.911525 -0.874164 43 1 0 -1.409227 11.707116 0.604452 44 1 0 -0.911002 10.826162 5.183063 45 1 0 0.174153 9.901060 6.231341 46 1 0 -0.369847 6.454982 3.699109 47 1 0 -2.138612 6.477989 3.608804 48 1 0 -1.178016 7.372852 2.423932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818788 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664171 4.216761 4.771018 0.000000 5 N 5.382777 3.464618 5.612600 2.992485 0.000000 6 N 6.163542 4.751072 5.822062 3.125022 1.347904 7 N 7.502772 4.601719 5.714109 4.763683 2.185579 8 N 2.552346 5.219529 7.417949 2.824712 4.495695 9 N 9.330550 12.580899 13.296293 9.059928 10.401713 10 C 7.340811 5.230074 5.844631 4.213721 2.072643 11 C 6.332956 3.368434 5.543898 4.085472 1.346183 12 C 3.972968 2.918715 5.880375 2.416575 1.437976 13 C 3.996030 2.862488 4.865227 1.400643 2.491473 14 C 2.840365 3.060933 5.793274 2.434536 3.826175 15 C 3.749575 3.990385 5.477069 2.893036 5.031990 16 C 1.734582 4.194286 7.112371 2.968586 4.290544 17 C 1.713661 6.218957 9.489612 5.021366 5.935228 18 C 2.539402 6.260219 8.788113 4.133285 5.437467 19 C 8.174916 11.467690 12.382384 8.029529 9.394292 20 C 3.976436 7.537360 9.529071 4.813593 6.204083 21 C 4.692620 8.592920 10.877560 6.129155 7.179278 22 C 6.063027 9.816742 11.701309 7.012806 8.119432 23 C 6.751545 10.110983 11.320323 6.818608 8.210040 24 C 6.280715 9.233306 10.030067 5.663258 7.369436 25 C 4.968436 7.923023 9.064589 4.532126 6.324464 26 C 5.196104 2.367270 3.612934 2.342014 2.887900 27 C 6.352439 3.616698 2.342121 2.627630 3.656512 28 C 7.499000 4.070732 1.339461 4.009258 4.610978 29 C 7.723530 3.611986 2.343713 4.918386 4.958580 30 C 6.809023 2.344340 3.599316 4.772156 4.416189 31 C 5.508456 1.358187 4.052408 3.662859 3.382543 32 H 8.245894 6.284490 6.279794 4.899089 3.110432 33 H 6.276704 2.707036 5.706276 4.608107 2.128159 34 H 4.198889 4.761283 5.713479 0.969119 3.361269 35 H 2.833442 2.346317 6.086076 3.345496 4.031554 36 H 2.447655 7.109449 10.562911 6.080048 6.841004 37 H 4.415213 8.577312 11.375610 6.623606 7.382758 38 H 6.760818 10.660618 12.741931 8.029930 8.952731 39 H 7.103607 9.694516 9.900830 5.846889 7.722087 40 H 4.904705 7.334316 8.065382 3.682722 5.836895 41 H 6.510433 4.498878 2.587476 2.230357 3.894631 42 H 8.747233 4.499482 2.580171 5.956849 5.918908 43 H 7.236537 2.554084 4.496845 5.736530 5.077270 44 H 3.719132 2.312932 6.376104 3.345705 2.054697 45 H 3.612804 3.890821 6.708388 2.588769 2.049048 46 H 4.228088 4.800608 5.422484 2.540401 5.189311 47 H 3.536856 4.578669 6.415372 3.889753 5.936377 48 H 4.640890 3.727016 4.690223 3.248668 5.187291 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789155 6.651574 0.000000 9 N 9.721782 11.942538 7.610705 0.000000 10 C 1.318247 1.356453 6.091763 10.757644 0.000000 11 C 2.203849 1.314114 5.746166 11.695654 2.078484 12 C 2.430446 3.584111 3.283106 9.918519 3.457620 13 C 3.221860 4.405809 2.963321 9.986837 4.230482 14 C 4.648978 5.823615 2.467783 10.018833 5.719018 15 C 5.703307 6.883021 3.142077 10.299112 6.731315 16 C 4.935961 6.455211 1.300120 8.868125 6.158521 17 C 6.394553 8.085761 2.300855 7.743558 7.658956 18 C 5.661586 7.580919 1.375931 6.846020 6.970887 19 C 8.792142 11.025262 6.468952 1.158633 9.884945 20 C 6.125195 8.232591 2.455164 5.380102 7.419463 21 C 7.069020 9.143603 3.722330 4.820146 8.319635 22 C 7.816430 9.966088 4.862433 3.501048 9.016409 23 C 7.734744 9.966876 5.073004 2.586765 8.902597 24 C 6.876941 9.133858 4.233119 3.505128 8.061434 25 C 6.021298 8.234994 2.855524 4.824525 7.281161 26 C 3.702429 4.172099 4.422305 11.350054 4.319153 27 C 4.082599 4.502920 5.190493 11.583519 4.515791 28 C 5.068618 4.942465 6.532414 12.913212 5.204904 29 C 5.672104 5.102376 7.190803 13.961007 5.690956 30 C 5.400621 4.801317 6.662738 13.776281 5.528848 31 C 4.468207 4.327028 5.338329 12.531580 4.866891 32 H 2.092485 2.143153 6.809868 10.745570 1.076927 33 H 3.226181 2.143893 6.093665 12.474248 3.137057 34 H 3.386239 5.292491 2.029911 8.173782 4.614626 35 H 5.083479 5.901772 3.315725 10.920566 6.032942 36 H 7.280664 8.951956 3.338924 7.695910 8.525954 37 H 7.417250 9.360896 4.060846 5.622456 8.649410 38 H 8.652858 10.755650 5.819697 3.476933 9.817749 39 H 7.105164 9.360139 4.870883 3.484926 8.220708 40 H 5.547966 7.729023 2.501248 5.639045 6.798087 41 H 3.997248 4.827257 4.948769 10.816088 4.534287 42 H 6.587830 5.791767 8.259893 14.972160 6.464790 43 H 6.157818 5.301294 7.411718 14.657586 6.202055 44 H 3.273977 3.914161 3.771793 10.651506 4.104321 45 H 2.579363 4.189942 2.672805 8.938265 3.785580 46 H 5.611730 7.032380 2.938085 9.551378 6.684083 47 H 6.658608 7.847849 3.447478 10.482944 7.723577 48 H 5.917168 6.798920 4.142314 11.246141 6.789048 11 12 13 14 15 11 C 0.000000 12 C 2.509317 0.000000 13 C 3.417027 1.547133 0.000000 14 C 4.702710 2.531724 1.561676 0.000000 15 C 5.857282 3.896297 2.547962 1.528992 0.000000 16 C 5.373626 2.892296 2.506850 1.498937 2.477769 17 C 7.071924 4.645323 4.779248 3.903468 4.685965 18 C 6.696427 4.258335 4.247307 3.658530 4.333334 19 C 10.704309 8.841659 8.905080 8.891496 9.204044 20 C 7.523776 5.235926 5.261362 4.916232 5.447523 21 C 8.466697 6.264499 6.496419 6.126554 6.741802 22 C 9.421398 7.344427 7.562109 7.319317 7.844881 23 C 9.536852 7.549586 7.604753 7.516076 7.880217 24 C 8.707936 6.719783 6.581254 6.570252 6.810085 25 C 7.670311 5.523580 5.328738 5.212403 5.507961 26 C 3.259598 2.525762 1.516947 2.515472 3.006582 27 C 3.943411 3.625347 2.523349 3.559703 3.579307 28 C 4.531421 4.763600 3.792510 4.700385 4.584084 29 C 4.582506 5.101998 4.331935 5.070117 5.086062 30 C 3.997524 4.386575 3.831886 4.401464 4.703027 31 C 3.290451 3.087004 2.547865 3.127864 3.706370 32 H 3.117404 4.442466 5.132811 6.640840 7.573818 33 H 1.077580 2.830810 3.658669 4.710734 5.873552 34 H 4.603841 2.599576 1.920301 2.527240 3.068564 35 H 4.668605 2.762350 2.159360 1.090497 2.156214 36 H 7.948899 5.591264 5.831110 4.937209 5.689526 37 H 8.607066 6.406933 6.778231 6.291644 7.028657 38 H 10.224522 8.199158 8.518532 8.249812 8.826474 39 H 9.038703 7.190353 6.928551 7.044335 7.142330 40 H 7.165409 5.052541 4.618487 4.582888 4.722848 41 H 4.418938 3.873269 2.715410 3.788724 3.673374 42 H 5.406024 6.148919 5.411198 6.114230 6.043635 43 H 4.481832 5.046259 4.675631 5.087270 5.452020 44 H 2.665294 1.087373 2.178350 2.673545 4.141054 45 H 3.283889 1.087797 2.157242 2.833809 4.199316 46 H 6.142475 4.161619 2.760322 2.154088 1.087938 47 H 6.760149 4.691451 3.500066 2.167303 1.088795 48 H 5.807279 4.235993 2.801827 2.164204 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366982 0.000000 19 C 7.718648 6.598849 5.687401 0.000000 20 C 3.585556 2.530011 1.466032 4.221479 0.000000 21 C 4.709607 3.022232 2.496051 3.710359 1.397613 22 C 5.960957 4.396484 3.763631 2.447622 2.416316 23 C 6.306990 5.195599 4.259282 1.428134 2.793348 24 C 5.522065 4.930383 3.751821 2.449274 2.415918 25 C 4.142013 3.752914 2.477634 3.712916 1.397101 26 C 3.835453 6.193558 5.732100 10.294101 6.750926 27 C 4.835448 7.200594 6.552174 10.588713 7.394063 28 C 6.077624 8.476376 7.895290 11.935743 8.770112 29 C 6.520180 8.906953 8.515513 12.945070 9.535686 30 C 5.821417 8.120833 7.908249 12.713411 9.053196 31 C 4.491691 6.768291 6.556201 11.450801 7.717607 32 H 7.019716 8.422440 7.637369 9.956767 7.914715 33 H 5.498909 7.237826 7.041703 11.446420 8.022518 34 H 2.529535 4.276052 3.264177 7.120512 3.851966 35 H 2.116084 4.252481 4.323017 9.779632 5.689175 36 H 3.481333 1.075997 2.203986 6.591124 2.927952 37 H 4.814710 2.731872 2.718729 4.574224 2.152967 38 H 6.848464 5.060193 4.636393 2.663072 3.397057 39 H 6.161829 5.866953 4.619029 2.666447 3.396343 40 H 3.756424 4.016531 2.671387 4.586370 2.141196 41 H 4.860435 7.124760 6.299131 9.863652 6.960399 42 H 7.577930 9.966656 9.588027 13.970070 10.605079 43 H 6.461991 8.660890 8.591085 13.577676 9.806502 44 H 3.060599 4.679156 4.609117 9.551303 5.750783 45 H 2.612787 3.914384 3.434864 7.858028 4.297234 46 H 2.746466 4.795059 4.156531 8.492963 5.033054 47 H 2.700462 4.527333 4.398587 9.380547 5.562995 48 H 3.426831 5.714404 5.382082 10.167971 6.486003 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405169 1.397836 0.000000 24 C 2.778974 2.417166 1.396738 0.000000 25 C 2.406673 2.780410 2.406074 1.382414 0.000000 26 C 8.006729 9.053903 9.029235 7.937282 6.724700 27 C 8.714710 9.636486 9.416540 8.208737 7.112214 28 C 10.091524 11.018863 10.782786 9.556913 8.479022 29 C 10.813091 11.837598 11.731443 10.566296 9.411077 30 C 10.258630 11.376350 11.430825 10.364266 9.128775 31 C 8.899559 10.035891 10.144059 9.126366 7.864624 32 H 8.766191 9.322826 9.097495 8.272148 7.647447 33 H 8.957903 10.007977 10.220240 9.410110 8.289052 34 H 5.171755 6.047502 5.879197 4.757112 3.587619 35 H 6.790272 8.055143 8.380815 7.520631 6.149027 36 H 2.920029 4.238646 5.259843 5.269685 4.275323 37 H 1.081307 2.128753 3.380930 3.860036 3.390232 38 H 2.142268 1.080353 2.148092 3.394235 3.860715 39 H 3.859347 3.394562 2.147283 1.080394 2.142607 40 H 3.382827 3.860286 3.387269 2.139819 1.079924 41 H 8.304951 9.114530 8.760859 7.496334 6.497357 42 H 11.888741 12.904895 12.773598 11.589049 10.452543 43 H 10.959302 12.127329 12.268076 11.252497 9.987175 44 H 6.678120 7.855392 8.218806 7.485611 6.241784 45 H 5.251075 6.310062 6.565228 5.828784 4.665928 46 H 6.391671 7.365594 7.231896 6.067357 4.845257 47 H 6.770572 7.910623 8.043859 7.063508 5.760923 48 H 7.795453 8.883858 8.868100 7.746098 6.474145 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423806 1.382613 0.000000 30 C 2.436438 2.783109 2.378409 1.387518 0.000000 31 C 1.389477 2.373339 2.712960 2.384856 1.379955 32 H 5.219449 5.217250 5.837771 6.421985 6.417115 33 H 3.299333 4.156605 4.572510 4.310170 3.475481 34 H 3.183461 3.589353 4.971576 5.853322 5.616078 35 H 2.703268 3.936448 4.873793 4.939440 4.025439 36 H 7.237584 8.269573 9.538235 9.933411 9.099126 37 H 8.289510 9.135570 10.493405 11.097893 10.419957 38 H 10.022328 10.652052 12.034740 12.820210 12.310180 39 H 8.176313 8.266938 9.568620 10.673216 10.610446 40 H 5.921114 6.188414 7.535828 8.523254 8.337654 41 H 2.139500 1.078135 2.143343 3.396531 3.861141 42 H 3.894343 3.393712 2.137985 1.079632 2.159455 43 H 3.399032 3.862462 3.373383 2.160342 1.079988 44 H 2.875988 4.168981 5.145568 5.204567 4.236083 45 H 3.446100 4.434932 5.672215 6.126187 5.453386 46 H 3.356504 3.618708 4.725500 5.487710 5.321985 47 H 3.999979 4.622972 5.535508 5.919142 5.450325 48 H 2.664992 3.048440 3.806722 4.220488 3.951957 31 32 33 34 35 31 C 0.000000 32 H 5.842056 0.000000 33 H 2.878327 4.148056 0.000000 34 H 4.418749 5.252816 5.157674 0.000000 35 H 2.790455 7.032596 4.431232 3.528528 0.000000 36 H 7.750780 9.266363 8.091066 5.310277 5.194021 37 H 9.043796 9.166839 9.002325 5.702572 6.803445 38 H 10.955912 10.101528 10.795798 7.067914 8.924633 39 H 9.443352 8.329772 9.800564 5.026538 8.055896 40 H 7.130449 7.186684 7.784774 2.795189 5.600130 41 H 3.357008 5.088663 4.841876 3.145994 4.416491 42 H 3.376702 7.120490 5.082366 6.901671 5.937983 43 H 2.127784 7.110634 3.742421 6.533515 4.513867 44 H 2.948587 5.147011 2.581354 3.520631 2.464785 45 H 4.132127 4.646073 3.732582 2.361628 3.245276 46 H 4.347528 7.416448 6.336817 2.607513 3.053050 47 H 4.501473 8.586371 6.693999 3.903178 2.518040 48 H 3.199126 7.636144 5.733036 3.698587 2.478225 36 37 38 39 40 36 H 0.000000 37 H 2.297302 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281162 4.940365 4.283841 0.000000 40 H 4.740896 4.280255 4.940610 2.472529 0.000000 41 H 8.198214 8.838708 10.154491 7.450130 5.522683 42 H 10.988247 12.176653 13.892011 11.657962 9.545086 43 H 9.585840 11.034336 13.026413 11.553258 9.242462 44 H 5.546333 6.652812 8.645549 8.045817 5.849792 45 H 4.817978 5.401888 7.141807 6.379205 4.346128 46 H 5.810434 6.835984 8.392450 6.285572 3.953893 47 H 5.427313 6.972949 8.846527 7.466361 5.083451 48 H 6.717015 8.086089 9.876432 7.999717 5.623537 41 42 43 44 45 41 H 0.000000 42 H 4.275470 0.000000 43 H 4.940524 2.521895 0.000000 44 H 4.625740 6.213792 4.689135 0.000000 45 H 4.473057 7.183190 6.118073 1.769820 0.000000 46 H 3.387658 6.440890 6.184022 4.647814 4.310869 47 H 4.739947 6.824285 6.074694 4.784550 4.893261 48 H 3.332800 5.111132 4.706359 4.428255 4.766189 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766833 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395159 0.0704337 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3103721421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2705695927 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000032 0.000012 -0.000014 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001073 -0.000002375 -0.000001159 2 9 -0.000000027 -0.000000797 -0.000001311 3 9 0.000002075 0.000001927 0.000001129 4 8 -0.000000622 0.000000537 0.000000085 5 7 -0.000001717 -0.000000606 0.000001786 6 7 -0.000000233 0.000003034 0.000000722 7 7 -0.000001059 0.000002174 0.000002017 8 7 -0.000000771 0.000000868 -0.000000976 9 7 0.000000516 -0.000000695 0.000001450 10 6 -0.000000035 -0.000001886 0.000002297 11 6 -0.000003253 -0.000000020 -0.000000105 12 6 0.000000595 -0.000001377 0.000000519 13 6 0.000002025 0.000001708 0.000000598 14 6 0.000001007 -0.000001606 0.000000786 15 6 0.000001608 -0.000000387 -0.000001167 16 6 0.000000073 -0.000001505 -0.000000451 17 6 0.000001096 -0.000001425 -0.000001129 18 6 -0.000003269 -0.000001355 -0.000001882 19 6 -0.000002070 0.000001050 0.000002097 20 6 -0.000000268 -0.000000529 0.000000272 21 6 -0.000000995 -0.000001449 -0.000000983 22 6 -0.000002972 0.000000538 -0.000000102 23 6 -0.000000601 -0.000000425 -0.000000259 24 6 -0.000000669 0.000000274 -0.000001311 25 6 -0.000000630 0.000000270 0.000000008 26 6 0.000002017 -0.000000524 0.000000843 27 6 0.000001314 0.000000848 0.000000009 28 6 0.000001909 0.000000812 0.000000492 29 6 0.000001459 0.000000833 0.000000843 30 6 0.000001243 0.000000353 -0.000000626 31 6 -0.000000662 0.000000650 0.000000171 32 1 -0.000001266 0.000002149 0.000002565 33 1 -0.000001742 0.000000611 0.000000341 34 1 -0.000000032 0.000000744 0.000000171 35 1 0.000000333 -0.000000514 -0.000001844 36 1 -0.000001056 -0.000001657 -0.000002055 37 1 -0.000001722 -0.000001459 -0.000000787 38 1 -0.000001928 -0.000000977 0.000000174 39 1 0.000000786 0.000000643 0.000000686 40 1 0.000000385 0.000000170 -0.000000078 41 1 0.000002177 0.000000643 0.000001224 42 1 0.000002079 0.000001346 -0.000000276 43 1 0.000000834 0.000000305 -0.000000677 44 1 -0.000000992 0.000000122 -0.000000693 45 1 -0.000001495 0.000000199 0.000000365 46 1 0.000002239 -0.000000088 -0.000000390 47 1 0.000001336 -0.000001188 -0.000001599 48 1 0.000001906 0.000000034 -0.000001793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002250 RMS 0.000000505 Search for a local minimum. Step number 140 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 Trust test= 0.00D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00001 0.00192 0.00235 0.00311 0.00442 Eigenvalues --- 0.00587 0.00761 0.00901 0.01013 0.01232 Eigenvalues --- 0.01419 0.01527 0.01769 0.01850 0.01898 Eigenvalues --- 0.01989 0.02070 0.02095 0.02144 0.02163 Eigenvalues --- 0.02172 0.02191 0.02230 0.02253 0.02282 Eigenvalues --- 0.02315 0.02343 0.02352 0.02441 0.02566 Eigenvalues --- 0.02643 0.03067 0.03131 0.03656 0.04132 Eigenvalues --- 0.04331 0.04641 0.04755 0.05053 0.05500 Eigenvalues --- 0.05552 0.05684 0.05713 0.06081 0.06461 Eigenvalues --- 0.07459 0.07870 0.08406 0.09469 0.10725 Eigenvalues --- 0.12722 0.13007 0.13993 0.14089 0.14455 Eigenvalues --- 0.14616 0.14888 0.15115 0.15235 0.15632 Eigenvalues --- 0.15705 0.15815 0.15990 0.16112 0.16794 Eigenvalues --- 0.17203 0.17621 0.18983 0.19319 0.20287 Eigenvalues --- 0.21016 0.21093 0.21372 0.21915 0.22248 Eigenvalues --- 0.22311 0.23136 0.23465 0.23576 0.24029 Eigenvalues --- 0.24359 0.24955 0.25444 0.25504 0.26177 Eigenvalues --- 0.27549 0.28590 0.28703 0.29429 0.30946 Eigenvalues --- 0.32569 0.33719 0.34738 0.35683 0.36184 Eigenvalues --- 0.37208 0.37472 0.38239 0.39251 0.41741 Eigenvalues --- 0.42242 0.42819 0.43380 0.43860 0.45097 Eigenvalues --- 0.45501 0.46532 0.46733 0.47246 0.47414 Eigenvalues --- 0.48029 0.48802 0.48920 0.49193 0.49521 Eigenvalues --- 0.49698 0.50124 0.51125 0.51744 0.52322 Eigenvalues --- 0.53226 0.53776 0.55117 0.56240 0.57823 Eigenvalues --- 0.60011 0.60744 0.61146 0.61368 0.62486 Eigenvalues --- 0.63601 0.64658 0.65487 0.66273 0.67678 Eigenvalues --- 0.73228 0.76063 1.32594 Eigenvalue 1 is 9.94D-06 Eigenvector: D68 D66 D67 D7 D65 1 -0.24592 -0.24261 -0.21496 -0.21477 -0.21164 D64 D6 D63 D5 D39 1 -0.20079 -0.19919 -0.16982 -0.16562 0.16102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.13022387D-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= 1.00000000D-04 Quartic linear search produced a step of -0.98566. Iteration 1 RMS(Cart)= 0.00012550 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 3.27788 -0.00000 -0.00000 -0.00001 -0.00001 3.27787 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00001 3.23834 R3 2.56660 -0.00000 -0.00000 -0.00002 -0.00002 2.56658 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 0.00001 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00002 0.00002 1.83139 R7 2.54717 0.00000 0.00000 0.00001 0.00001 2.54718 R8 2.54392 0.00000 0.00000 0.00001 0.00001 2.54393 R9 2.71738 -0.00000 -0.00000 0.00001 0.00001 2.71739 R10 2.49113 -0.00000 -0.00000 -0.00001 -0.00002 2.49111 R11 2.56332 0.00000 0.00000 0.00000 0.00001 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00001 2.48332 R13 2.45687 -0.00000 -0.00000 0.00000 -0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00000 0.00000 2.60014 R15 2.18950 0.00000 0.00000 0.00001 0.00001 2.18951 R16 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R17 2.03633 0.00000 0.00000 0.00000 0.00001 2.03634 R18 2.92366 -0.00000 -0.00000 -0.00000 -0.00001 2.92365 R19 2.05484 0.00000 0.00000 0.00001 0.00001 2.05485 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95114 0.00000 0.00001 -0.00001 -0.00001 2.95114 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00001 0.00001 2.88938 R24 2.83258 0.00000 -0.00000 -0.00002 -0.00002 2.83256 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00001 0.00001 2.05592 R27 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00001 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00001 -0.00002 2.58320 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00001 2.03333 R31 2.77040 0.00000 0.00000 0.00001 0.00001 2.77041 R32 2.69878 0.00000 0.00000 -0.00001 -0.00000 2.69878 R33 2.64111 -0.00000 -0.00000 -0.00001 -0.00001 2.64110 R34 2.64014 -0.00000 -0.00000 -0.00001 -0.00001 2.64013 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00001 0.00001 2.64154 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R39 2.63945 0.00000 0.00000 0.00000 0.00001 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 0.00000 0.00000 0.00001 0.00001 2.04166 R42 2.04076 0.00000 0.00000 0.00001 0.00001 2.04077 R43 2.62798 0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00001 0.00002 2.62575 R45 2.61304 0.00000 0.00000 0.00001 0.00001 2.61306 R46 2.03738 0.00000 0.00000 0.00001 0.00002 2.03740 R47 2.61276 0.00000 0.00000 -0.00000 0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00001 0.00001 2.04022 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56067 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86475 -0.00000 -0.00000 0.00003 0.00003 1.86477 A3 1.91596 0.00000 -0.00000 -0.00001 -0.00001 1.91596 A4 2.11966 0.00000 0.00001 0.00000 0.00001 2.11967 A5 2.24492 -0.00000 -0.00001 0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00001 0.00001 1.78093 A7 1.78368 0.00000 0.00000 0.00001 0.00001 1.78370 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 -0.00001 -0.00001 2.01601 A10 2.11951 0.00000 0.00000 0.00001 0.00001 2.11952 A11 2.14763 0.00000 -0.00000 0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 0.00000 0.00000 0.00001 0.00001 2.13675 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 -0.00003 -0.00003 1.97402 A16 1.88672 -0.00000 -0.00001 -0.00001 -0.00002 1.88670 A17 1.87850 0.00000 0.00001 0.00000 0.00001 1.87851 A18 1.92570 0.00000 -0.00000 0.00003 0.00003 1.92573 A19 1.89642 0.00000 0.00001 0.00000 0.00001 1.89644 A20 1.90079 -0.00000 -0.00000 0.00000 0.00000 1.90080 A21 1.92038 -0.00000 0.00000 -0.00003 -0.00002 1.92036 A22 1.92719 -0.00000 -0.00001 0.00001 0.00001 1.92720 A23 1.86251 0.00000 0.00000 0.00003 0.00003 1.86254 A24 1.90327 0.00000 0.00000 -0.00001 -0.00000 1.90327 A25 1.93791 0.00000 0.00000 0.00002 0.00002 1.93793 A26 1.91250 -0.00000 -0.00000 -0.00003 -0.00003 1.91247 A27 1.93822 -0.00000 -0.00000 0.00001 0.00000 1.93823 A28 1.91927 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 -0.00000 -0.00002 -0.00002 1.87948 A30 1.91684 0.00000 0.00000 0.00002 0.00002 1.91686 A31 1.91403 -0.00000 -0.00000 -0.00000 -0.00001 1.91403 A32 1.89513 0.00000 0.00000 -0.00000 0.00000 1.89514 A33 1.91373 -0.00000 -0.00000 -0.00001 -0.00001 1.91372 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 -0.00000 0.00001 0.00001 1.92710 A36 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00001 0.00001 1.89442 A38 1.89587 -0.00000 -0.00000 -0.00000 -0.00001 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00001 -0.00001 1.98503 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 -0.00000 -0.00000 0.00000 0.00000 2.15598 A42 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A43 2.11098 -0.00000 -0.00000 -0.00001 -0.00001 2.11097 A44 2.24269 0.00000 0.00000 0.00001 0.00001 2.24270 A45 1.99028 0.00000 0.00000 -0.00000 0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00002 0.00002 2.08534 A47 2.20752 -0.00000 -0.00000 -0.00002 -0.00002 2.20750 A48 2.11673 -0.00000 -0.00000 -0.00001 -0.00001 2.11672 A49 2.09139 -0.00000 0.00000 0.00001 0.00001 2.09140 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07947 -0.00000 -0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 -0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00001 2.10306 A56 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 0.00001 0.00001 2.09470 A58 2.09839 0.00000 0.00000 -0.00001 -0.00000 2.09838 A59 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00001 0.00001 2.07834 A65 2.09773 -0.00000 -0.00000 -0.00001 -0.00001 2.09772 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10061 A67 2.13658 0.00000 0.00000 -0.00000 -0.00000 2.13657 A68 2.04600 -0.00000 -0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 -0.00001 -0.00001 2.09019 A70 2.08740 0.00000 -0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00001 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13701 0.00000 0.00000 0.00001 0.00001 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 0.00000 -0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 -0.00000 0.00000 0.00000 2.12333 A78 2.07739 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 -0.00000 -0.00001 -0.00001 2.12431 A80 2.08146 0.00000 0.00000 0.00001 0.00001 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 -0.00000 -0.00000 -0.00001 2.05561 A83 2.15071 -0.00000 -0.00000 0.00000 0.00000 2.15071 A84 3.14443 -0.00000 -0.00001 0.00004 0.00003 3.14446 A85 3.14253 -0.00000 -0.00003 0.00006 0.00004 3.14257 D1 -0.00065 0.00000 0.00000 -0.00003 -0.00003 -0.00067 D2 3.13544 0.00000 0.00001 -0.00002 -0.00001 3.13544 D3 0.00629 -0.00000 -0.00001 0.00004 0.00003 0.00632 D4 -3.10943 -0.00000 -0.00000 0.00001 0.00001 -3.10943 D5 1.14842 -0.00000 -0.00001 0.00008 0.00007 1.14849 D6 -0.95340 -0.00000 -0.00001 0.00010 0.00009 -0.95331 D7 -3.03070 0.00000 -0.00000 0.00011 0.00010 -3.03060 D8 0.00644 -0.00000 0.00000 -0.00005 -0.00005 0.00639 D9 3.07644 -0.00000 -0.00002 -0.00005 -0.00008 3.07636 D10 -0.00873 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0.00001 0.00009 0.00010 -0.84477 D65 -1.84243 -0.00000 0.00000 0.00010 0.00010 -1.84233 D66 1.29311 0.00000 0.00001 0.00011 0.00012 1.29324 D67 0.25039 -0.00000 0.00000 0.00011 0.00011 0.25050 D68 -2.89724 0.00000 0.00001 0.00012 0.00013 -2.89712 D69 -0.01063 0.00000 0.00001 -0.00004 -0.00003 -0.01066 D70 -3.14017 -0.00000 -0.00001 -0.00003 -0.00004 -3.14020 D71 3.10262 0.00000 0.00001 -0.00001 -0.00001 3.10261 D72 -0.02692 -0.00000 -0.00001 0.00000 -0.00001 -0.02693 D73 2.88013 -0.00000 -0.00001 0.00008 0.00007 2.88020 D74 -0.26208 -0.00000 -0.00001 0.00006 0.00005 -0.26203 D75 -0.27411 0.00000 0.00001 0.00006 0.00007 -0.27404 D76 2.86687 0.00000 0.00002 0.00004 0.00005 2.86692 D77 3.13004 0.00000 0.00002 -0.00007 -0.00005 3.12998 D78 -0.03217 0.00000 0.00001 -0.00006 -0.00005 -0.03222 D79 -0.01095 0.00000 0.00001 -0.00005 -0.00004 -0.01098 D80 3.11003 0.00000 0.00000 -0.00003 -0.00003 3.11000 D81 -3.13319 -0.00000 -0.00001 0.00006 0.00005 -3.13314 D82 0.00075 -0.00000 -0.00001 0.00008 0.00007 0.00082 D83 0.00780 -0.00000 -0.00001 0.00003 0.00003 0.00783 D84 -3.14145 -0.00000 -0.00000 0.00005 0.00005 -3.14140 D85 0.00616 -0.00000 -0.00001 0.00002 0.00001 0.00618 D86 3.13794 -0.00000 -0.00001 0.00002 0.00002 3.13796 D87 -3.11500 0.00000 0.00000 0.00000 0.00001 -3.11499 D88 0.01678 0.00000 0.00000 0.00001 0.00001 0.01679 D89 3.14087 -0.00000 -0.00001 0.00005 0.00005 3.14092 D90 0.00188 -0.00000 -0.00000 0.00002 0.00002 0.00190 D91 0.00901 -0.00000 -0.00001 0.00005 0.00005 0.00905 D92 -3.12998 -0.00000 -0.00000 0.00002 0.00001 -3.12997 D93 3.13922 0.00000 0.00001 -0.00007 -0.00006 3.13916 D94 0.00003 -0.00000 0.00000 -0.00007 -0.00007 -0.00004 D95 -0.00498 0.00000 0.00001 -0.00003 -0.00003 -0.00500 D96 3.13901 -0.00000 -0.00000 -0.00004 -0.00004 3.13898 D97 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00008 D98 -3.13378 -0.00000 -0.00000 -0.00002 -0.00002 -3.13380 D99 3.13925 0.00000 0.00001 0.00001 0.00002 3.13926 D100 0.00540 0.00000 0.00000 -0.00001 -0.00001 0.00539 D101 3.13457 -0.00000 -0.00000 0.00004 0.00004 3.13461 D102 -0.01706 -0.00000 -0.00001 0.00004 0.00003 -0.01703 D103 -0.00496 0.00000 0.00000 -0.00002 -0.00002 -0.00498 D104 3.12659 0.00000 0.00000 -0.00002 -0.00002 3.12657 D105 0.03259 -0.00000 -0.00000 -0.00002 -0.00002 0.03256 D106 -3.13462 -0.00000 -0.00000 -0.00003 -0.00003 -3.13465 D107 -3.11111 -0.00000 -0.00001 0.00004 0.00003 -3.11108 D108 0.00487 -0.00000 -0.00001 0.00003 0.00002 0.00489 D109 -3.13947 -0.00000 0.00000 -0.00002 -0.00002 -3.13949 D110 -0.00047 0.00000 0.00000 0.00001 0.00002 -0.00045 D111 0.01226 0.00000 0.00000 -0.00001 -0.00001 0.01225 D112 -3.13192 0.00000 0.00000 0.00002 0.00002 -3.13190 D113 -3.13798 -0.00000 -0.00000 0.00001 0.00001 -3.13796 D114 -0.00493 0.00000 -0.00000 0.00003 0.00002 -0.00491 D115 0.00622 -0.00000 -0.00001 -0.00002 -0.00002 0.00619 D116 3.13926 -0.00000 -0.00000 -0.00000 -0.00001 3.13925 D117 -0.00627 0.00000 0.00000 0.00002 0.00002 -0.00625 D118 3.12993 0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 0.00001 0.00001 -3.13915 D120 -0.00296 0.00000 0.00000 -0.00001 -0.00001 -0.00298 D121 3.11708 0.00000 0.00001 -0.00004 -0.00003 3.11704 D122 0.00081 0.00000 0.00001 -0.00003 -0.00002 0.00079 D123 -0.01926 0.00000 0.00001 -0.00002 -0.00001 -0.01927 D124 -3.13553 0.00000 0.00001 -0.00001 0.00000 -3.13553 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000639 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-2.312507D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905013 8.064129 6.675649 2 9 0 -1.752119 11.004173 3.035875 3 9 0 2.296311 9.258909 -0.100032 4 8 0 1.182290 8.323091 4.443790 5 7 0 1.088908 11.261494 5.002154 6 7 0 2.345431 11.046933 5.440307 7 7 0 2.230276 12.965840 4.247677 8 7 0 -0.469147 7.321305 6.504797 9 7 0 3.560626 4.031803 12.060316 10 6 0 2.985909 12.095608 4.963002 11 6 0 1.043424 12.403301 4.290511 12 6 0 0.041218 10.303114 5.229400 13 6 0 0.060695 9.131430 4.219260 14 6 0 -1.251256 8.299394 4.378402 15 6 0 -1.236441 7.071022 3.468065 16 6 0 -1.416648 7.872505 5.805703 17 6 0 -2.172758 7.350799 8.050999 18 6 0 -0.872552 7.022491 7.785877 19 6 0 2.812992 4.542566 11.337397 20 6 0 0.073958 6.393740 8.712189 21 6 0 -0.174399 6.353278 10.086959 22 6 0 0.717468 5.746385 10.949464 23 6 0 1.888256 5.170172 10.448275 24 6 0 2.150315 5.213788 9.077030 25 6 0 1.249641 5.820301 8.221458 26 6 0 0.169044 9.642159 2.794988 27 6 0 1.207074 9.217022 1.972972 28 6 0 1.289258 9.684078 0.674066 29 6 0 0.369436 10.570431 0.144987 30 6 0 -0.666755 11.007052 0.957930 31 6 0 -0.744715 10.537888 2.253340 32 1 0 4.037349 12.242011 5.144163 33 1 0 0.133814 12.770112 3.844143 34 1 0 1.064388 7.914853 5.314794 35 1 0 -2.087812 8.945256 4.109673 36 1 0 -2.732579 7.191666 8.956008 37 1 0 -1.064156 6.817049 10.490040 38 1 0 0.522002 5.721000 12.011686 39 1 0 3.056948 4.769998 8.691894 40 1 0 1.444687 5.850013 7.159706 41 1 0 1.945722 8.532876 2.358636 42 1 0 0.472421 10.911620 -0.874129 43 1 0 -1.409274 11.707140 0.604491 44 1 0 -0.910965 10.826178 5.183107 45 1 0 0.174158 9.901011 6.231371 46 1 0 -0.369932 6.455012 3.698968 47 1 0 -2.138708 6.478053 3.608742 48 1 0 -1.178154 7.372960 2.423863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818815 0.000000 3 F 8.625029 5.410143 0.000000 4 O 4.664151 4.216774 4.771070 0.000000 5 N 5.382855 3.464665 5.612528 2.992441 0.000000 6 N 6.163631 4.751109 5.821924 3.124941 1.347911 7 N 7.502867 4.601747 5.713867 4.763597 2.185579 8 N 2.552336 5.219479 7.417940 2.824637 4.495616 9 N 9.330529 12.580928 13.296435 9.059973 10.401705 10 C 7.340908 5.230101 5.844375 4.213610 2.072653 11 C 6.333044 3.368491 5.543807 4.085448 1.346190 12 C 3.973030 2.918749 5.880362 2.416551 1.437980 13 C 3.996048 2.862492 4.865235 1.400643 2.491449 14 C 2.840353 3.060895 5.793295 2.434539 3.826156 15 C 3.749532 3.990287 5.477089 2.893091 5.031971 16 C 1.734577 4.194262 7.112375 2.968554 4.290541 17 C 1.713658 6.218967 9.489614 5.021321 5.935272 18 C 2.539392 6.260188 8.788106 4.133217 5.437424 19 C 8.174893 11.467689 12.382472 8.029532 9.394241 20 C 3.976425 7.537320 9.529075 4.813525 6.203991 21 C 4.692578 8.592893 10.877586 6.129121 7.179259 22 C 6.062985 9.816725 11.701364 7.012793 8.119414 23 C 6.751527 10.110963 11.320382 6.818587 8.209957 24 C 6.280717 9.233261 10.030094 5.663193 7.369257 25 C 4.968444 7.922965 9.064586 4.532027 6.324265 26 C 5.196108 2.367273 3.612933 2.342041 2.887902 27 C 6.352448 3.616697 2.342122 2.627673 3.656470 28 C 7.499009 4.070721 1.339460 4.009307 4.610936 29 C 7.723542 3.611975 2.343710 4.918432 4.958556 30 C 6.809032 2.344330 3.599312 4.772194 4.416202 31 C 5.508465 1.358178 4.052405 3.662887 3.382567 32 H 8.246001 6.284510 6.279466 4.898961 3.110448 33 H 6.276796 2.707135 5.706264 4.608131 2.128174 34 H 4.198851 4.761312 5.713533 0.969127 3.361302 35 H 2.833450 2.346246 6.086093 3.345488 4.031504 36 H 2.447644 7.109465 10.562911 6.080003 6.841069 37 H 4.415149 8.577289 11.375634 6.623582 7.382796 38 H 6.760767 10.660616 12.742004 8.029939 8.952764 39 H 7.103627 9.694463 9.900850 5.846811 7.721844 40 H 4.904743 7.334229 8.065334 3.682549 5.836585 41 H 6.510450 4.498888 2.587486 2.230405 3.894570 42 H 8.747251 4.499475 2.580166 5.956899 5.918883 43 H 7.236555 2.554082 4.496838 5.736568 5.077299 44 H 3.719250 2.312970 6.376089 3.345706 2.054686 45 H 3.612868 3.890849 6.708389 2.588747 2.049061 46 H 4.228064 4.800521 5.422461 2.540447 5.189294 47 H 3.536775 4.578579 6.415415 3.889794 5.936363 48 H 4.640845 3.726890 4.690283 3.248776 5.187278 6 7 8 9 10 6 N 0.000000 7 N 2.262262 0.000000 8 N 4.789081 6.651486 0.000000 9 N 9.721794 11.942537 7.610761 0.000000 10 C 1.318238 1.356456 6.091676 10.757654 0.000000 11 C 2.203857 1.314117 5.746096 11.695646 2.078501 12 C 2.430462 3.584113 3.283032 9.918518 3.457630 13 C 3.221821 4.405745 2.963270 9.986885 4.230411 14 C 4.648954 5.823562 2.467774 10.018899 5.718965 15 C 5.703281 6.882936 3.142153 10.299295 6.731236 16 C 4.935965 6.455197 1.300120 8.868170 6.158510 17 C 6.394620 8.085831 2.300848 7.743517 7.659033 18 C 5.661559 7.580884 1.375932 6.846029 6.970858 19 C 8.792103 11.025209 6.468991 1.158640 9.884900 20 C 6.125113 8.232501 2.455182 5.380108 7.419377 21 C 7.069040 9.143613 3.722342 4.820145 8.319666 22 C 7.816449 9.966096 4.862457 3.501048 9.016439 23 C 7.734667 9.966787 5.073040 2.586770 8.902512 24 C 6.876730 9.133639 4.233154 3.505148 8.061197 25 C 6.021066 8.234762 2.855551 4.824542 7.280909 26 C 3.702400 4.172031 4.422255 11.350120 4.319077 27 C 4.082505 4.502762 5.190463 11.583618 4.515617 28 C 5.068523 4.942285 6.532390 12.913327 5.204717 29 C 5.672039 5.102233 7.190774 13.961103 5.690814 30 C 5.400607 4.801258 6.662696 13.776350 5.528789 31 C 4.468209 4.326998 5.338280 12.531635 4.866859 32 H 2.092487 2.143159 6.809786 10.745602 1.076931 33 H 3.226195 2.143899 6.093615 12.474237 3.137076 34 H 3.386259 5.292496 2.029813 8.173821 4.614620 35 H 5.083432 5.901697 3.315707 10.920604 6.032871 36 H 7.280757 8.952061 3.338916 7.695836 8.526069 37 H 7.417346 9.360984 4.060846 5.622452 8.649530 38 H 8.652946 10.755731 5.819723 3.476923 9.817862 39 H 7.104856 9.359822 4.870925 3.484952 8.220355 40 H 5.547580 7.728652 2.501273 5.639066 6.797671 41 H 3.997117 4.827072 4.948753 10.816200 4.534068 42 H 6.587759 5.791612 8.259871 14.972266 6.464638 43 H 6.157825 5.301270 7.411681 14.657648 6.202029 44 H 3.273988 3.914151 3.771764 10.651510 4.104330 45 H 2.579408 4.189969 2.672731 8.938253 3.785625 46 H 5.611702 7.032286 2.938194 9.551616 6.683994 47 H 6.658588 7.847779 3.447556 10.483113 7.723512 48 H 5.917150 6.798824 4.142388 11.246359 6.788965 11 12 13 14 15 11 C 0.000000 12 C 2.509325 0.000000 13 C 3.417012 1.547129 0.000000 14 C 4.702694 2.531715 1.561674 0.000000 15 C 5.857252 3.896298 2.547967 1.528996 0.000000 16 C 5.373627 2.892293 2.506838 1.498925 2.477781 17 C 7.071978 4.645350 4.779246 3.903456 4.685963 18 C 6.696392 4.258291 4.247274 3.658522 4.333390 19 C 10.704257 8.841622 8.905094 8.891540 9.204205 20 C 7.523690 5.235847 5.261325 4.916240 5.447632 21 C 8.466680 6.264469 6.496406 6.126550 6.741873 22 C 9.421381 7.344401 7.562111 7.319329 7.844983 23 C 9.536768 7.549523 7.604747 7.516111 7.880374 24 C 8.707759 6.719657 6.581213 6.570293 6.810281 25 C 7.670121 5.523433 5.328673 5.212434 5.508144 26 C 3.259606 2.525780 1.516949 2.515446 3.006521 27 C 3.943367 3.625347 2.523355 3.559708 3.579299 28 C 4.531367 4.763599 3.792517 4.700390 4.584065 29 C 4.582471 5.102004 4.331944 5.070113 5.086015 30 C 3.997539 4.386595 3.831894 4.401441 4.702941 31 C 3.290482 3.087029 2.547871 3.127831 3.706280 32 H 3.117423 4.442482 5.132733 6.640780 7.573725 33 H 1.077583 2.830828 3.658697 4.710751 5.873556 34 H 4.603885 2.599608 1.920327 2.527233 3.068595 35 H 4.668556 2.762307 2.159340 1.090495 2.156211 36 H 7.948975 5.591303 5.831110 4.937191 5.689508 37 H 8.607106 6.406937 6.778226 6.291620 7.028679 38 H 10.224557 8.199166 8.518553 8.249823 8.826559 39 H 9.038460 7.190192 6.928498 7.044393 7.142569 40 H 7.165114 5.052318 4.618371 4.582927 4.723084 41 H 4.418877 3.873263 2.715422 3.788751 3.673420 42 H 5.405984 6.148925 5.411210 6.114234 6.043595 43 H 4.481865 5.046286 4.675644 5.087250 5.451928 44 H 2.665273 1.087378 2.178370 2.673572 4.141075 45 H 3.283902 1.087798 2.157249 2.833810 4.199344 46 H 6.142445 4.161629 2.760318 2.154090 1.087944 47 H 6.760128 4.691450 3.500073 2.167309 1.088801 48 H 5.807247 4.236002 2.801859 2.164219 1.088541 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222533 1.366972 0.000000 19 C 7.718678 6.598810 5.687403 0.000000 20 C 3.585570 2.529994 1.466036 4.221477 0.000000 21 C 4.709606 3.022188 2.496045 3.710361 1.397609 22 C 5.960966 4.396436 3.763627 2.447630 2.416314 23 C 6.307017 5.195566 4.259285 1.428133 2.793348 24 C 5.522099 4.930367 3.751827 2.449273 2.415917 25 C 4.142042 3.752906 2.477639 3.712917 1.397097 26 C 3.835427 6.193547 5.732064 10.294128 6.750892 27 C 4.835439 7.200588 6.552151 10.588766 7.394046 28 C 6.077616 8.476373 7.895272 11.935809 8.770102 29 C 6.520169 8.906953 8.515492 12.945121 9.535670 30 C 5.821394 8.120829 7.908220 12.713440 9.053167 31 C 4.491664 6.768286 6.556167 11.450819 7.717572 32 H 7.019708 8.422535 7.637354 9.956739 7.914642 33 H 5.498927 7.237877 7.041675 11.446369 8.022442 34 H 2.529491 4.275990 3.264092 7.120511 3.851886 35 H 2.116075 4.252477 4.323003 9.779650 5.689168 36 H 3.481327 1.075994 2.203980 6.591062 2.927931 37 H 4.814692 2.731815 2.718716 4.574228 2.152963 38 H 6.848471 5.060140 4.636391 2.663083 3.397058 39 H 6.161875 5.866951 4.619043 2.666445 3.396348 40 H 3.756465 4.016550 2.671402 4.586369 2.141201 41 H 4.860442 7.124759 6.299117 9.863716 6.960391 42 H 7.577925 9.966661 9.588012 13.970128 10.605069 43 H 6.461973 8.660895 8.591061 13.577700 9.806476 44 H 3.060641 4.679229 4.609113 9.551278 5.750739 45 H 2.612794 3.914415 3.434817 7.857982 4.297144 46 H 2.746495 4.795080 4.156619 8.493177 5.033207 47 H 2.700463 4.527305 4.398638 9.380701 5.563108 48 H 3.426845 5.714402 5.382138 10.168159 6.486115 21 22 23 24 25 21 C 0.000000 22 C 1.381181 0.000000 23 C 2.405169 1.397840 0.000000 24 C 2.778973 2.417171 1.396742 0.000000 25 C 2.406668 2.780412 2.406078 1.382416 0.000000 26 C 8.006718 9.053911 9.029239 7.937251 6.724646 27 C 8.714717 9.636516 9.416569 8.208729 7.112180 28 C 10.091535 11.018900 10.782824 9.556920 8.479001 29 C 10.813091 11.837620 11.731468 10.566293 9.411050 30 C 10.258616 11.376354 11.430831 10.364245 9.128735 31 C 8.899540 10.035888 10.144056 9.126335 7.864573 32 H 8.766256 9.322890 9.097424 8.271896 7.647184 33 H 8.957874 10.007945 10.220162 9.409964 8.288898 34 H 5.171718 6.047488 5.879171 4.757038 3.587500 35 H 6.790246 8.055129 8.380826 7.520652 6.149041 36 H 2.919970 4.238576 5.259792 5.269658 4.275311 37 H 1.081307 2.128749 3.380930 3.860034 3.390226 38 H 2.142271 1.080356 2.148097 3.394241 3.860719 39 H 3.859351 3.394572 2.147290 1.080400 2.142616 40 H 3.382828 3.860292 3.387274 2.139819 1.079927 41 H 8.304971 9.114574 8.760898 7.496334 6.497328 42 H 11.888747 12.904923 12.773630 11.589054 10.452526 43 H 10.959287 12.127329 12.268079 11.252476 9.987136 44 H 6.678108 7.855377 8.218761 7.485519 6.241682 45 H 5.251044 6.310032 6.565154 5.828639 4.665759 46 H 6.391792 7.365750 7.232107 6.067605 4.845492 47 H 6.770625 7.910706 8.044017 7.063728 5.761136 48 H 7.795531 8.883974 8.868276 7.746312 6.474337 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398947 1.382770 0.000000 29 C 2.815022 2.423815 1.382613 0.000000 30 C 2.436447 2.783119 2.378408 1.387517 0.000000 31 C 1.389485 2.373346 2.712959 2.384857 1.379957 32 H 5.219353 5.217037 5.837534 6.421801 6.417030 33 H 3.299403 4.156635 4.572531 4.310205 3.475560 34 H 3.183497 3.589398 4.971627 5.853371 5.616121 35 H 2.703233 3.936447 4.873792 4.939432 4.025406 36 H 7.237576 8.269566 9.538231 9.933410 9.099124 37 H 8.289504 9.135580 10.493416 11.097891 10.419942 38 H 10.022355 10.652102 12.034795 12.820250 12.310200 39 H 8.176273 8.266920 9.568619 10.673207 10.610420 40 H 5.921013 6.188329 7.535763 8.523191 8.337581 41 H 2.139508 1.078144 2.143358 3.396549 3.861160 42 H 3.894353 3.393723 2.137987 1.079636 2.159460 43 H 3.399046 3.862474 3.373381 2.160338 1.079990 44 H 2.876010 4.168985 5.145564 5.204564 4.236092 45 H 3.446123 4.434943 5.672226 6.126200 5.453406 46 H 3.356424 3.618661 4.725443 5.487633 5.321885 47 H 3.999935 4.622980 5.535510 5.919116 5.450255 48 H 2.664947 3.048472 3.806728 4.220442 3.951850 31 32 33 34 35 31 C 0.000000 32 H 5.842006 0.000000 33 H 2.878418 4.148075 0.000000 34 H 4.418786 5.252801 5.157744 0.000000 35 H 2.790404 7.032522 4.431213 3.528514 0.000000 36 H 7.750778 9.266503 8.091133 5.310216 5.194013 37 H 9.043778 9.167005 9.002336 5.702548 6.803398 38 H 10.955925 10.101689 10.795806 7.067923 8.924616 39 H 9.443314 8.329379 9.800368 5.026451 8.055935 40 H 7.130363 7.186233 7.784543 2.794976 5.600158 41 H 3.357024 5.088394 4.841891 3.146041 4.416512 42 H 3.376707 7.120288 5.082394 6.901725 5.937984 43 H 2.127791 7.110585 3.742509 6.533560 4.513837 44 H 2.948608 5.147030 2.581331 3.520678 2.464771 45 H 4.132151 4.646133 3.732589 2.361662 3.245239 46 H 4.347433 7.416338 6.336822 2.607547 3.053048 47 H 4.501398 8.586292 6.694010 3.903182 2.518057 48 H 3.199018 7.636044 5.733036 3.698665 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297222 0.000000 38 H 4.700247 2.456140 0.000000 39 H 6.281151 4.940369 4.283851 0.000000 40 H 4.740916 4.280255 4.940618 2.472533 0.000000 41 H 8.198211 8.838731 10.154556 7.450116 5.522596 42 H 10.988251 12.176655 13.892056 11.657962 9.545033 43 H 9.585848 11.034319 13.026427 11.553232 9.242396 44 H 5.546417 6.652829 8.645561 8.045696 5.849637 45 H 4.818020 5.401899 7.141816 6.379024 4.345875 46 H 5.810441 6.836058 8.392592 6.285864 3.954184 47 H 5.427263 6.972937 8.846580 7.466641 5.083748 48 H 6.716995 8.086114 9.876530 7.999982 5.623777 41 42 43 44 45 41 H 0.000000 42 H 4.275489 0.000000 43 H 4.940544 2.521893 0.000000 44 H 4.625746 6.213788 4.689151 0.000000 45 H 4.473065 7.183204 6.118100 1.769825 0.000000 46 H 3.387663 6.440817 6.183920 4.647846 4.310917 47 H 4.740003 6.824268 6.074615 4.784576 4.893278 48 H 3.332906 5.111092 4.706236 4.428265 4.766226 46 47 48 46 H 0.000000 47 H 1.771226 0.000000 48 H 1.766845 1.768462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395209 0.0704343 0.0655748 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3154900275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2756872814 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000040 -0.000029 0.000018 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. B after Tr= 0.000071 -0.000043 0.000035 Rot= 1.000000 0.000001 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004089 -0.000003234 -0.000003284 2 9 -0.000004201 0.000001034 0.000003365 3 9 0.000002958 0.000000582 -0.000000093 4 8 0.000001107 -0.000003380 -0.000004354 5 7 0.000002740 0.000007579 0.000007373 6 7 -0.000007514 -0.000008971 -0.000001621 7 7 -0.000004019 0.000006237 0.000003566 8 7 0.000001466 -0.000002358 0.000002078 9 7 -0.000009666 0.000006903 -0.000010587 10 6 -0.000002887 0.000006711 -0.000001076 11 6 0.000006147 -0.000007200 -0.000001469 12 6 0.000001139 0.000008089 -0.000000557 13 6 -0.000001555 -0.000005319 0.000005492 14 6 0.000000959 0.000000042 -0.000006430 15 6 0.000001488 -0.000004130 0.000001991 16 6 0.000000905 -0.000002349 0.000004891 17 6 -0.000005917 0.000003415 -0.000000994 18 6 0.000005399 -0.000004262 -0.000001275 19 6 0.000007697 -0.000004986 0.000016505 20 6 -0.000002531 -0.000000154 -0.000006020 21 6 -0.000003354 -0.000000836 0.000002486 22 6 0.000001776 -0.000001708 0.000001765 23 6 -0.000002273 -0.000001078 -0.000005122 24 6 0.000000896 0.000000790 0.000000035 25 6 0.000004819 -0.000000120 -0.000002273 26 6 0.000005109 0.000007025 0.000001906 27 6 0.000002536 -0.000001140 -0.000000970 28 6 0.000003394 0.000001267 0.000004795 29 6 0.000001362 -0.000001285 -0.000001153 30 6 0.000002442 0.000000697 -0.000000025 31 6 0.000006297 -0.000003197 -0.000002081 32 1 -0.000004434 0.000001647 0.000002573 33 1 0.000000001 -0.000001531 0.000000368 34 1 -0.000002589 0.000007624 -0.000006266 35 1 -0.000001645 -0.000001486 -0.000001368 36 1 -0.000001594 -0.000001738 -0.000000044 37 1 -0.000001625 -0.000002184 -0.000000858 38 1 -0.000001925 -0.000000877 -0.000001603 39 1 -0.000003304 0.000001507 0.000001713 40 1 -0.000001449 -0.000001227 0.000002202 41 1 -0.000002183 0.000004463 -0.000000969 42 1 0.000001891 0.000000509 0.000002363 43 1 0.000000967 -0.000000395 0.000000647 44 1 -0.000000051 -0.000003335 -0.000001299 45 1 -0.000001028 0.000000130 -0.000001615 46 1 -0.000000549 0.000001630 -0.000002123 47 1 0.000004380 0.000000430 -0.000001866 48 1 0.000002505 0.000000168 0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016505 RMS 0.000003841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015463 RMS 0.000002443 Search for a local minimum. Step number 141 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 DE= 3.65D-09 DEPred=-2.31D-10 R=-1.58D+01 Trust test=-1.58D+01 RLast= 5.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00010 0.00176 0.00240 0.00339 0.00580 Eigenvalues --- 0.00634 0.00781 0.00963 0.01220 0.01411 Eigenvalues --- 0.01464 0.01683 0.01762 0.01857 0.01875 Eigenvalues --- 0.01997 0.02083 0.02120 0.02133 0.02159 Eigenvalues --- 0.02176 0.02205 0.02235 0.02277 0.02289 Eigenvalues --- 0.02317 0.02342 0.02357 0.02442 0.02557 Eigenvalues --- 0.02655 0.03047 0.03612 0.03978 0.04253 Eigenvalues --- 0.04565 0.04661 0.05029 0.05423 0.05539 Eigenvalues --- 0.05627 0.05698 0.05744 0.05967 0.06498 Eigenvalues --- 0.07499 0.07998 0.08116 0.09261 0.10820 Eigenvalues --- 0.12899 0.13233 0.13953 0.14272 0.14566 Eigenvalues --- 0.14735 0.15029 0.15123 0.15362 0.15692 Eigenvalues --- 0.15765 0.15913 0.15982 0.16264 0.17043 Eigenvalues --- 0.17498 0.18088 0.19108 0.19918 0.20131 Eigenvalues --- 0.21015 0.21363 0.21431 0.22083 0.22242 Eigenvalues --- 0.22330 0.23250 0.23487 0.23620 0.23981 Eigenvalues --- 0.24298 0.24966 0.25391 0.25616 0.26439 Eigenvalues --- 0.27982 0.28660 0.29332 0.29732 0.30951 Eigenvalues --- 0.33357 0.34026 0.34548 0.35969 0.36212 Eigenvalues --- 0.37142 0.37689 0.38215 0.39532 0.41888 Eigenvalues --- 0.42205 0.42786 0.43325 0.44080 0.45124 Eigenvalues --- 0.45555 0.46572 0.46868 0.47130 0.47731 Eigenvalues --- 0.48014 0.48601 0.49002 0.49305 0.49460 Eigenvalues --- 0.49733 0.49915 0.51028 0.51665 0.52248 Eigenvalues --- 0.53285 0.53689 0.54988 0.56086 0.57800 Eigenvalues --- 0.60091 0.60757 0.61137 0.61334 0.62482 Eigenvalues --- 0.63582 0.64631 0.65500 0.66229 0.67907 Eigenvalues --- 0.73272 0.76106 1.35050 Eigenvalue 1 is 9.88D-05 Eigenvector: D73 D74 D75 D76 D6 1 0.43418 0.43197 0.40235 0.40014 -0.12585 D5 D16 D67 D15 D63 1 -0.12466 0.12293 0.11640 0.11409 0.11361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.74297531D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67113 0.32887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077952 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00002 -0.00001 3.27786 R2 3.23834 0.00000 0.00000 0.00002 0.00002 3.23836 R3 2.56658 0.00001 0.00001 -0.00002 -0.00002 2.56657 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00001 -0.00000 -0.00001 -0.00001 2.64683 R6 1.83139 -0.00001 -0.00001 -0.00002 -0.00003 1.83136 R7 2.54718 -0.00001 -0.00000 -0.00001 -0.00001 2.54717 R8 2.54393 -0.00000 -0.00000 -0.00001 -0.00001 2.54392 R9 2.71739 -0.00000 -0.00000 0.00000 -0.00000 2.71739 R10 2.49111 0.00001 0.00001 0.00003 0.00003 2.49114 R11 2.56333 -0.00000 -0.00000 -0.00004 -0.00004 2.56329 R12 2.48332 -0.00000 -0.00000 0.00001 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00002 -0.00002 2.45685 R14 2.60014 -0.00000 -0.00000 0.00000 -0.00000 2.60013 R15 2.18951 -0.00002 -0.00000 -0.00001 -0.00001 2.18950 R16 2.03511 -0.00000 -0.00000 0.00000 -0.00000 2.03510 R17 2.03634 -0.00000 -0.00000 0.00003 0.00002 2.03636 R18 2.92365 0.00000 0.00000 -0.00001 -0.00001 2.92364 R19 2.05485 -0.00000 -0.00000 0.00001 0.00000 2.05485 R20 2.05564 -0.00000 -0.00000 0.00003 0.00003 2.05567 R21 2.95114 0.00001 0.00000 0.00004 0.00004 2.95117 R22 2.86662 -0.00000 -0.00000 0.00003 0.00003 2.86665 R23 2.88938 -0.00000 -0.00000 0.00002 0.00002 2.88940 R24 2.83256 0.00001 0.00001 -0.00003 -0.00002 2.83254 R25 2.06074 0.00000 0.00000 0.00003 0.00004 2.06077 R26 2.05592 -0.00000 -0.00000 -0.00001 -0.00001 2.05591 R27 2.05753 -0.00000 -0.00000 0.00001 0.00001 2.05754 R28 2.05704 -0.00000 -0.00000 0.00003 0.00003 2.05707 R29 2.58320 0.00001 0.00001 0.00001 0.00002 2.58322 R30 2.03333 0.00000 0.00000 0.00004 0.00004 2.03338 R31 2.77041 -0.00000 -0.00000 0.00001 0.00001 2.77041 R32 2.69878 0.00000 0.00000 -0.00000 -0.00000 2.69878 R33 2.64110 0.00000 0.00000 0.00003 0.00003 2.64113 R34 2.64013 0.00000 0.00000 0.00000 0.00001 2.64014 R35 2.61005 0.00000 0.00000 0.00002 0.00002 2.61007 R36 2.04337 -0.00000 -0.00000 0.00003 0.00003 2.04341 R37 2.64154 -0.00000 -0.00000 -0.00001 -0.00001 2.64152 R38 2.04158 -0.00000 -0.00000 0.00002 0.00002 2.04160 R39 2.63946 -0.00000 -0.00000 -0.00002 -0.00002 2.63944 R40 2.61239 -0.00000 -0.00000 -0.00002 -0.00002 2.61237 R41 2.04166 -0.00000 -0.00000 0.00001 0.00001 2.04167 R42 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 0.00002 0.00002 2.62800 R44 2.62575 -0.00000 -0.00001 -0.00004 -0.00004 2.62570 R45 2.61306 -0.00000 -0.00000 0.00001 0.00000 2.61306 R46 2.03740 -0.00001 -0.00001 0.00003 0.00002 2.03742 R47 2.61276 -0.00000 -0.00000 0.00003 0.00003 2.61279 R48 2.62203 0.00000 0.00000 -0.00002 -0.00002 2.62201 R49 2.04022 -0.00000 -0.00000 0.00003 0.00003 2.04024 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0.00003 0.00004 0.00623 D116 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D117 -0.00625 -0.00000 -0.00001 -0.00003 -0.00004 -0.00629 D118 3.12993 -0.00000 0.00000 -0.00001 -0.00001 3.12992 D119 -3.13915 -0.00000 -0.00000 0.00001 0.00001 -3.13915 D120 -0.00298 0.00000 0.00000 0.00003 0.00004 -0.00294 D121 3.11704 0.00000 0.00001 0.00003 0.00004 3.11708 D122 0.00079 0.00000 0.00001 0.00002 0.00003 0.00082 D123 -0.01927 0.00000 0.00000 0.00001 0.00001 -0.01926 D124 -3.13553 -0.00000 -0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004571 0.000006 NO RMS Displacement 0.000780 0.000004 NO Predicted change in Energy=-4.242702D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905149 8.064230 6.675513 2 9 0 -1.751644 11.004662 3.036366 3 9 0 2.295516 9.258397 -0.100624 4 8 0 1.182232 8.322675 4.443503 5 7 0 1.089321 11.261197 5.002137 6 7 0 2.345971 11.046407 5.439797 7 7 0 2.230575 12.965701 4.247833 8 7 0 -0.469283 7.321355 6.504823 9 7 0 3.561127 4.032745 12.060285 10 6 0 2.986377 12.095202 4.962615 11 6 0 1.043712 12.403192 4.290816 12 6 0 0.041589 10.302876 5.229424 13 6 0 0.060785 9.131273 4.219188 14 6 0 -1.251268 8.299370 4.378378 15 6 0 -1.236461 7.070914 3.468138 16 6 0 -1.416689 7.872685 5.805724 17 6 0 -2.172961 7.350879 8.050901 18 6 0 -0.872720 7.022568 7.785899 19 6 0 2.813055 4.543160 11.337583 20 6 0 0.073763 6.393796 8.712230 21 6 0 -0.175254 6.352143 10.086862 22 6 0 0.716687 5.745380 10.949396 23 6 0 1.888198 5.170489 10.448395 24 6 0 2.150866 5.215218 9.077314 25 6 0 1.250118 5.821547 8.221708 26 6 0 0.169051 9.642148 2.794945 27 6 0 1.206775 9.216750 1.972661 28 6 0 1.288821 9.683873 0.673769 29 6 0 0.369111 10.570532 0.144971 30 6 0 -0.666742 11.007406 0.958192 31 6 0 -0.744552 10.538167 2.253570 32 1 0 4.037874 12.241486 5.143544 33 1 0 0.133967 12.770167 3.844827 34 1 0 1.064509 7.914694 5.314636 35 1 0 -2.087791 8.945270 4.109558 36 1 0 -2.732863 7.191821 8.955899 37 1 0 -1.065639 6.814821 10.489857 38 1 0 0.520690 5.719070 12.011509 39 1 0 3.058054 4.772417 8.692335 40 1 0 1.445625 5.852074 7.160065 41 1 0 1.945303 8.532335 2.358109 42 1 0 0.471959 10.911791 -0.874150 43 1 0 -1.409140 11.707745 0.604954 44 1 0 -0.910598 10.825949 5.183274 45 1 0 0.174611 9.900725 6.231381 46 1 0 -0.369956 6.454936 3.699123 47 1 0 -2.138746 6.477965 3.608816 48 1 0 -1.178145 7.372808 2.423909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818724 0.000000 3 F 8.624904 5.410143 0.000000 4 O 4.664262 4.216719 4.771171 0.000000 5 N 5.382989 3.464267 5.612868 2.992594 0.000000 6 N 6.163978 4.750649 5.822009 3.124997 1.347906 7 N 7.502913 4.601238 5.714665 4.763927 2.185582 8 N 2.552340 5.219329 7.418098 2.824744 4.495516 9 N 9.330668 12.580313 13.296501 9.059692 10.400856 10 C 7.341174 5.229584 5.844753 4.213832 2.072667 11 C 6.332998 3.368017 5.544501 4.085721 1.346183 12 C 3.973156 2.918508 5.880522 2.416596 1.437978 13 C 3.996107 2.862438 4.865281 1.400640 2.491480 14 C 2.840324 3.061041 5.793174 2.434483 3.826206 15 C 3.749460 3.990766 5.476861 2.892805 5.031987 16 C 1.734570 4.194141 7.112356 2.968590 4.290437 17 C 1.713669 6.218778 9.489640 5.021457 5.935321 18 C 2.539446 6.260003 8.788281 4.133365 5.437362 19 C 8.175004 11.467244 12.382806 8.029487 9.393677 20 C 3.976491 7.537083 9.529350 4.813658 6.203849 21 C 4.692639 8.593045 10.878230 6.129703 7.179999 22 C 6.063072 9.816759 11.702006 7.013260 8.119913 23 C 6.751633 10.110598 11.320720 6.818606 8.209546 24 C 6.280828 9.232567 10.030092 5.662750 7.368025 25 C 4.968560 7.922311 9.064546 4.531564 6.323075 26 C 5.196089 2.367234 3.612954 2.342070 2.887891 27 C 6.352403 3.616675 2.342136 2.627743 3.656677 28 C 7.498904 4.070722 1.339459 4.009379 4.611131 29 C 7.723361 3.611957 2.343726 4.918476 4.958607 30 C 6.808855 2.344318 3.599319 4.772199 4.416069 31 C 5.508368 1.358168 4.052413 3.662882 3.382378 32 H 8.246330 6.283984 6.279803 4.899166 3.110455 33 H 6.276532 2.706685 5.707136 4.608412 2.128158 34 H 4.199111 4.761211 5.713664 0.969112 3.361154 35 H 2.833448 2.346451 6.085808 3.345474 4.031657 36 H 2.447640 7.109249 10.562951 6.080174 6.841136 37 H 4.415206 8.577873 11.376586 6.624571 7.384388 38 H 6.760844 10.660871 12.742865 8.030636 8.953759 39 H 7.103759 9.693506 9.900586 5.845991 7.719957 40 H 4.904860 7.333252 8.064922 3.681434 5.834571 41 H 6.510451 4.498872 2.587505 2.230494 3.894904 42 H 8.747049 4.499464 2.580196 5.956966 5.918950 43 H 7.236361 2.554095 4.496846 5.736581 5.077098 44 H 3.719153 2.312684 6.376203 3.345681 2.054733 45 H 3.613154 3.890663 6.708585 2.588831 2.049053 46 H 4.227993 4.800866 5.422381 2.540047 5.189169 47 H 3.536699 4.579141 6.415094 3.889544 5.936419 48 H 4.640769 3.727515 4.689886 3.248444 5.187315 6 7 8 9 10 6 N 0.000000 7 N 2.262252 0.000000 8 N 4.789149 6.651457 0.000000 9 N 9.721056 11.941629 7.610672 0.000000 10 C 1.318254 1.356436 6.091766 10.756881 0.000000 11 C 2.203838 1.314119 5.745959 11.694718 2.078490 12 C 2.430488 3.584107 3.282849 9.917780 3.457658 13 C 3.221754 4.405865 2.963259 9.986501 4.230443 14 C 4.648973 5.823651 2.467749 10.018730 5.719030 15 C 5.703140 6.883079 3.142092 10.299142 6.731218 16 C 4.935992 6.455104 1.300109 8.868108 6.158528 17 C 6.394962 8.085832 2.300815 7.743704 7.659301 18 C 5.661752 7.580842 1.375932 6.846052 6.971024 19 C 8.791716 11.024656 6.468978 1.158635 9.884513 20 C 6.125237 8.232413 2.455180 5.380125 7.419499 21 C 7.070212 9.144475 3.722476 4.820224 8.320850 22 C 7.817361 9.966737 4.862556 3.501147 9.017388 23 C 7.734469 9.966419 5.073036 2.586764 8.902327 24 C 6.875489 9.132372 4.233048 3.505025 8.059963 25 C 6.019890 8.233584 2.855426 4.824444 7.279768 26 C 3.702184 4.172141 4.422301 11.349807 4.318980 27 C 4.082455 4.503244 5.190586 11.583482 4.515782 28 C 5.068441 4.942796 6.532505 12.913226 5.204844 29 C 5.671826 5.102485 7.190812 13.960886 5.690728 30 C 5.400254 4.801156 6.662663 13.775967 5.528470 31 C 4.467849 4.326821 5.338239 12.531203 4.866529 32 H 2.092490 2.143156 6.809936 10.744860 1.076931 33 H 3.226180 2.143924 6.093360 12.473241 3.137080 34 H 3.386065 5.292490 2.030053 8.173519 4.614558 35 H 5.083558 5.901803 3.315715 10.920497 6.032990 36 H 7.281165 8.952055 3.338914 7.696187 8.526381 37 H 7.419468 9.362757 4.061123 5.622558 8.651686 38 H 8.654453 10.756953 5.819876 3.477115 9.819449 39 H 7.102747 9.357789 4.870770 3.484722 8.218219 40 H 5.545362 7.726638 2.501000 5.638924 6.795539 41 H 3.997236 4.827750 4.948933 10.816165 4.534458 42 H 6.587562 5.791889 8.259928 14.972102 6.464563 43 H 6.157429 5.300994 7.411626 14.657210 6.201604 44 H 3.274087 3.914148 3.771397 10.650692 4.104401 45 H 2.579534 4.189932 2.672549 8.937438 3.785700 46 H 5.611400 7.032347 2.938111 9.551412 6.683860 47 H 6.658516 7.847931 3.447502 10.483081 7.723536 48 H 5.916950 6.799009 4.142341 11.246176 6.788908 11 12 13 14 15 11 C 0.000000 12 C 2.509295 0.000000 13 C 3.417123 1.547126 0.000000 14 C 4.702760 2.531757 1.561694 0.000000 15 C 5.857403 3.896296 2.547941 1.529007 0.000000 16 C 5.373454 2.892148 2.506804 1.498913 2.477828 17 C 7.071852 4.645347 4.779273 3.903406 4.685844 18 C 6.696224 4.258161 4.247292 3.658513 4.333325 19 C 10.703626 8.841095 8.904904 8.891478 9.204145 20 C 7.523466 5.235635 5.261309 4.916218 5.447539 21 C 8.467303 6.264983 6.496835 6.126686 6.741683 22 C 9.421788 7.344699 7.562419 7.319426 7.844811 23 C 9.536295 7.549107 7.604621 7.516066 7.880298 24 C 8.706510 6.718598 6.580677 6.570122 6.810319 25 C 7.668934 5.522373 5.328129 5.212267 5.508214 26 C 3.259758 2.525767 1.516966 2.515476 3.006643 27 C 3.943836 3.625443 2.523387 3.559640 3.579171 28 C 4.531865 4.763691 3.792550 4.700322 4.584005 29 C 4.582767 5.102017 4.331948 5.070063 5.086121 30 C 3.997531 4.386516 3.831875 4.401455 4.703231 31 C 3.290376 3.086922 2.547856 3.127903 3.706615 32 H 3.117419 4.442509 5.132747 6.640842 7.573666 33 H 1.077595 2.830754 3.658832 4.710793 5.873794 34 H 4.603830 2.599431 1.920295 2.527327 3.068547 35 H 4.668660 2.762509 2.159397 1.090514 2.156245 36 H 7.948830 5.591320 5.831156 4.937154 5.689408 37 H 8.608563 6.408169 6.779091 6.291941 7.028464 38 H 10.225465 8.199847 8.519091 8.249999 8.826339 39 H 9.036574 7.188657 6.927647 7.044138 7.142701 40 H 7.163189 5.050577 4.617325 4.582606 4.723292 41 H 4.419474 3.873421 2.715465 3.788644 3.673083 42 H 5.406297 6.148952 5.411229 6.114189 6.043716 43 H 4.481707 5.046186 4.675636 5.087304 5.452325 44 H 2.665240 1.087380 2.178296 2.673483 4.141035 45 H 3.283820 1.087813 2.157298 2.833917 4.199342 46 H 6.142499 4.161469 2.760214 2.154074 1.087940 47 H 6.760286 4.691500 3.500076 2.167340 1.088805 48 H 5.807473 4.236031 2.801816 2.164212 1.088556 16 17 18 19 20 16 C 0.000000 17 C 2.425912 0.000000 18 C 2.222542 1.366983 0.000000 19 C 7.718675 6.598933 5.687430 0.000000 20 C 3.585574 2.530046 1.466040 4.221499 0.000000 21 C 4.709708 3.022159 2.496069 3.710353 1.397625 22 C 5.961047 4.396472 3.763661 2.447607 2.416342 23 C 6.307022 5.195680 4.259313 1.428131 2.793371 24 C 5.522036 4.930522 3.751844 2.449281 2.415924 25 C 4.141981 3.753065 2.477664 3.712913 1.397101 26 C 3.835409 6.193546 5.732112 10.294033 6.750936 27 C 4.835436 7.200631 6.552287 10.588878 7.394226 28 C 6.077594 8.476372 7.895391 11.935961 8.770281 29 C 6.520091 8.906853 8.515513 12.945140 9.535737 30 C 5.821294 8.120678 7.908157 12.713270 9.053113 31 C 4.491587 6.768175 6.556105 11.450588 7.717495 32 H 7.019769 8.422899 7.637609 9.956431 7.914870 33 H 5.498634 7.237518 7.041332 11.445635 8.022054 34 H 2.529679 4.276242 3.264335 7.120432 3.852059 35 H 2.116080 4.252473 4.323039 9.779633 5.689194 36 H 3.481306 1.076016 2.204015 6.591285 2.928032 37 H 4.814916 2.731672 2.718781 4.574205 2.153011 38 H 6.848596 5.060136 4.636430 2.663058 3.397093 39 H 6.161778 5.867148 4.619068 2.666444 3.396359 40 H 3.756322 4.016736 2.671412 4.586369 2.141187 41 H 4.860471 7.124873 6.299329 9.863948 6.960666 42 H 7.577854 9.966556 9.588047 13.970205 10.605165 43 H 6.461869 8.660706 8.590960 13.577464 9.806374 44 H 3.060284 4.678991 4.608774 9.550631 5.750346 45 H 2.612731 3.914519 3.434707 7.857365 4.296898 46 H 2.746530 4.794946 4.156526 8.493087 5.033077 47 H 2.700559 4.527170 4.398572 9.380706 5.563013 48 H 3.426872 5.714296 5.382089 10.168096 6.486040 21 22 23 24 25 21 C 0.000000 22 C 1.381191 0.000000 23 C 2.405171 1.397834 0.000000 24 C 2.778960 2.417154 1.396731 0.000000 25 C 2.406661 2.780402 2.406067 1.382405 0.000000 26 C 8.007168 9.054269 9.029203 7.936842 6.724244 27 C 8.715287 9.637031 9.416720 8.208511 7.111952 28 C 10.092089 11.019419 10.783005 9.556755 8.478823 29 C 10.813525 11.838011 11.731523 10.566020 9.410776 30 C 10.258930 11.376597 11.430716 10.363807 9.128316 31 C 8.899851 10.036105 10.143889 9.125826 7.864087 32 H 8.767622 9.324033 9.097337 8.270657 7.646063 33 H 8.958217 10.008102 10.219566 9.408722 8.287713 34 H 5.172303 6.047928 5.879167 4.756583 3.587029 35 H 6.790454 8.055296 8.380830 7.520512 6.148907 36 H 2.919846 4.238587 5.259994 5.269963 4.275608 37 H 1.081324 2.128748 3.380931 3.860040 3.390254 38 H 2.142286 1.080366 2.148102 3.394237 3.860720 39 H 3.859342 3.394551 2.147270 1.080403 2.142614 40 H 3.382817 3.860280 3.387261 2.139811 1.079926 41 H 8.305638 9.115198 8.761164 7.496215 6.497187 42 H 11.889199 12.905345 12.773735 11.588843 10.452308 43 H 10.959540 12.127507 12.267904 11.251996 9.986687 44 H 6.678386 7.855470 8.218211 7.484411 6.240578 45 H 5.251625 6.310341 6.564656 5.827425 4.664526 46 H 6.391532 7.365509 7.231994 6.067650 4.845575 47 H 6.770244 7.910392 8.043980 7.063977 5.761428 48 H 7.795408 8.883853 8.868204 7.746309 6.474360 26 27 28 29 30 26 C 0.000000 27 C 1.390678 0.000000 28 C 2.398961 1.382772 0.000000 29 C 2.815010 2.423811 1.382627 0.000000 30 C 2.436419 2.783103 2.378415 1.387508 0.000000 31 C 1.389462 2.373337 2.712968 2.384845 1.379944 32 H 5.219220 5.217149 5.837599 6.421654 6.416661 33 H 3.299694 4.157245 4.573238 4.310756 3.475791 34 H 3.183518 3.589482 4.971716 5.853417 5.616111 35 H 2.703181 3.936267 4.873571 4.939210 4.025282 36 H 7.237580 8.269625 9.538236 9.933297 9.098949 37 H 8.290351 9.136507 10.494310 11.098673 10.420630 38 H 10.022937 10.652838 12.035533 12.820858 12.310659 39 H 8.175563 8.266399 9.568176 10.672675 10.609720 40 H 5.920185 6.187670 7.535205 8.522575 8.336833 41 H 2.139528 1.078154 2.143364 3.396558 3.861155 42 H 3.894355 3.393737 2.138012 1.079649 2.159458 43 H 3.399034 3.862472 3.373393 2.160327 1.080003 44 H 2.875960 4.169032 5.145621 5.204555 4.236002 45 H 3.446156 4.435074 5.672349 6.126244 5.453361 46 H 3.356544 3.618614 4.725500 5.487836 5.322196 47 H 4.000046 4.622819 5.535392 5.919179 5.450545 48 H 2.665054 3.048211 3.806565 4.220545 3.952235 31 32 33 34 35 31 C 0.000000 32 H 5.841647 0.000000 33 H 2.878492 4.148091 0.000000 34 H 4.418759 5.252742 5.157700 0.000000 35 H 2.790395 7.032634 4.431268 3.528640 0.000000 36 H 7.750653 9.266933 8.090718 5.310497 5.194008 37 H 9.044491 9.169384 9.003423 5.703522 6.803810 38 H 10.956363 10.103536 10.796399 7.068565 8.924874 39 H 9.442530 8.327121 9.798603 5.025632 8.055698 40 H 7.129518 7.184059 7.782754 2.793790 5.599865 41 H 3.357023 5.088743 4.842570 3.146161 4.416326 42 H 3.376704 7.120146 5.082966 6.901795 5.937750 43 H 2.127798 7.110108 3.742552 6.533550 4.513766 44 H 2.948483 5.147106 2.581190 3.520471 2.464874 45 H 4.132090 4.646219 3.732425 2.361495 3.245535 46 H 4.347725 7.416163 6.336979 2.607386 3.053060 47 H 4.501745 8.586280 6.694231 3.903185 2.518121 48 H 3.199455 7.635921 5.733422 3.698573 2.478206 36 37 38 39 40 36 H 0.000000 37 H 2.296692 0.000000 38 H 4.700145 2.456122 0.000000 39 H 6.281537 4.940378 4.283840 0.000000 40 H 4.741277 4.280285 4.940618 2.472536 0.000000 41 H 8.198356 8.839737 10.155399 7.449673 5.521980 42 H 10.988127 12.177440 13.892694 11.657505 9.544495 43 H 9.585619 11.034945 13.026817 11.552503 9.241647 44 H 5.546191 6.653797 8.646016 8.044188 5.847985 45 H 4.818149 5.403299 7.142541 6.377309 4.343904 46 H 5.810337 6.835756 8.392289 6.286039 3.954478 47 H 5.427141 6.972357 8.846117 7.467114 5.084371 48 H 6.716904 8.086008 9.876385 8.000036 5.623876 41 42 43 44 45 41 H 0.000000 42 H 4.275517 0.000000 43 H 4.940553 2.521870 0.000000 44 H 4.625840 6.213793 4.689042 0.000000 45 H 4.473262 7.183261 6.118028 1.769816 0.000000 46 H 3.387378 6.441056 6.184318 4.647661 4.310724 47 H 4.739637 6.824337 6.075040 4.784583 4.893338 48 H 3.332380 5.111207 4.706765 4.428302 4.766252 46 47 48 46 H 0.000000 47 H 1.771243 0.000000 48 H 1.766870 1.768475 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395167 0.0704367 0.0655748 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3213444761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2815417260 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000999 -0.000188 0.000360 Rot= 1.000000 0.000012 -0.000016 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872176 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007271 -0.000001969 0.000011528 2 9 -0.000016231 0.000002911 0.000003768 3 9 0.000004142 0.000003943 0.000002720 4 8 0.000013217 0.000010049 -0.000009308 5 7 0.000001838 0.000010485 -0.000011787 6 7 -0.000000081 -0.000006132 0.000005918 7 7 -0.000009105 0.000009442 -0.000014237 8 7 0.000019777 0.000017974 0.000010262 9 7 -0.000012333 -0.000003860 0.000006943 10 6 -0.000009473 -0.000011687 0.000017226 11 6 -0.000009735 0.000006498 0.000001172 12 6 0.000001593 -0.000005683 0.000016337 13 6 -0.000004340 -0.000003954 -0.000005835 14 6 0.000000744 0.000021169 -0.000014662 15 6 -0.000005599 0.000005778 -0.000001576 16 6 -0.000011116 -0.000035300 -0.000013629 17 6 -0.000014852 -0.000000113 0.000019787 18 6 -0.000013478 -0.000015386 -0.000012065 19 6 0.000023359 0.000005538 -0.000012679 20 6 -0.000007477 -0.000000578 0.000011178 21 6 -0.000005185 0.000001733 0.000005163 22 6 -0.000013851 0.000005466 -0.000001094 23 6 -0.000011936 -0.000001091 0.000014650 24 6 0.000013239 -0.000009997 -0.000000902 25 6 -0.000004587 0.000008249 -0.000011592 26 6 0.000020524 -0.000015510 0.000009475 27 6 0.000007865 -0.000004228 0.000003877 28 6 -0.000011689 0.000001244 0.000004139 29 6 0.000016990 -0.000002069 -0.000010310 30 6 -0.000007778 0.000013371 -0.000014472 31 6 0.000001596 -0.000000066 0.000000653 32 1 -0.000003971 0.000001563 -0.000000142 33 1 0.000009808 -0.000000342 0.000003871 34 1 -0.000005520 0.000000171 -0.000000170 35 1 0.000008240 -0.000005803 0.000001440 36 1 0.000006518 0.000001561 -0.000013927 37 1 0.000010196 -0.000005228 -0.000006248 38 1 -0.000000721 0.000000148 -0.000009159 39 1 -0.000006096 0.000002560 0.000000394 40 1 0.000001860 -0.000001008 0.000003706 41 1 -0.000007285 0.000008868 -0.000002569 42 1 0.000000656 -0.000004151 0.000010984 43 1 0.000006536 -0.000006037 0.000005162 44 1 0.000009759 0.000006252 0.000002377 45 1 -0.000002485 -0.000001968 -0.000012392 46 1 -0.000001345 -0.000001205 -0.000003945 47 1 0.000006932 0.000003057 -0.000000486 48 1 0.000003607 -0.000004667 0.000010457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035300 RMS 0.000009406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027228 RMS 0.000005656 Search for a local minimum. Step number 142 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 DE= 3.20D-08 DEPred=-4.24D-09 R=-7.54D+00 Trust test=-7.54D+00 RLast= 2.87D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00072 0.00175 0.00275 0.00335 0.00547 Eigenvalues --- 0.00697 0.00780 0.01013 0.01354 0.01391 Eigenvalues --- 0.01478 0.01608 0.01723 0.01840 0.01874 Eigenvalues --- 0.02012 0.02103 0.02121 0.02146 0.02165 Eigenvalues --- 0.02171 0.02216 0.02242 0.02277 0.02285 Eigenvalues --- 0.02329 0.02344 0.02417 0.02441 0.02505 Eigenvalues --- 0.02661 0.03016 0.03330 0.03917 0.04229 Eigenvalues --- 0.04425 0.04632 0.05004 0.05092 0.05539 Eigenvalues --- 0.05610 0.05650 0.05741 0.05971 0.06505 Eigenvalues --- 0.06840 0.07872 0.08102 0.09268 0.11767 Eigenvalues --- 0.12900 0.13575 0.13926 0.14273 0.14454 Eigenvalues --- 0.14633 0.15030 0.15244 0.15515 0.15687 Eigenvalues --- 0.15816 0.15923 0.16002 0.16300 0.17037 Eigenvalues --- 0.17415 0.17669 0.18885 0.19590 0.20162 Eigenvalues --- 0.21048 0.21357 0.21700 0.22052 0.22195 Eigenvalues --- 0.22317 0.23178 0.23385 0.23554 0.23879 Eigenvalues --- 0.24482 0.24952 0.25036 0.25932 0.26049 Eigenvalues --- 0.27619 0.28239 0.29281 0.29579 0.30674 Eigenvalues --- 0.32908 0.33966 0.35483 0.35961 0.36807 Eigenvalues --- 0.37202 0.37613 0.38263 0.38620 0.41951 Eigenvalues --- 0.42191 0.42833 0.43975 0.44023 0.45038 Eigenvalues --- 0.45613 0.46473 0.46699 0.47123 0.47540 Eigenvalues --- 0.48050 0.48667 0.48986 0.49254 0.49468 Eigenvalues --- 0.49663 0.49863 0.50955 0.51662 0.52261 Eigenvalues --- 0.53258 0.53964 0.55128 0.56073 0.57840 Eigenvalues --- 0.60090 0.60785 0.61149 0.61246 0.62521 Eigenvalues --- 0.63584 0.64638 0.65498 0.66397 0.68077 Eigenvalues --- 0.73222 0.76108 1.35033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.17418943D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10749 0.89251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082527 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 0.00001 0.00001 0.00001 0.00002 3.27788 R2 3.23836 -0.00001 -0.00002 0.00000 -0.00001 3.23835 R3 2.56657 0.00002 0.00002 0.00002 0.00003 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00001 -0.00001 -0.00000 2.64682 R6 1.83136 0.00000 0.00003 -0.00000 0.00002 1.83138 R7 2.54717 -0.00001 0.00001 -0.00001 -0.00000 2.54717 R8 2.54392 0.00000 0.00001 -0.00001 0.00000 2.54392 R9 2.71739 -0.00001 0.00000 -0.00001 -0.00001 2.71738 R10 2.49114 -0.00001 -0.00003 0.00001 -0.00002 2.49112 R11 2.56329 0.00001 0.00003 -0.00000 0.00003 2.56333 R12 2.48332 -0.00001 -0.00000 -0.00001 -0.00001 2.48331 R13 2.45685 0.00001 0.00002 0.00000 0.00002 2.45687 R14 2.60013 0.00001 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00001 -0.00001 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00001 -0.00001 2.03509 R17 2.03636 -0.00001 -0.00002 -0.00001 -0.00003 2.03633 R18 2.92364 0.00000 0.00000 -0.00000 0.00000 2.92365 R19 2.05485 -0.00001 -0.00000 -0.00001 -0.00001 2.05484 R20 2.05567 -0.00001 -0.00003 -0.00001 -0.00003 2.05564 R21 2.95117 0.00000 -0.00003 0.00001 -0.00003 2.95115 R22 2.86665 -0.00001 -0.00003 -0.00001 -0.00004 2.86661 R23 2.88940 -0.00001 -0.00002 -0.00002 -0.00003 2.88937 R24 2.83254 0.00002 0.00002 0.00002 0.00004 2.83258 R25 2.06077 -0.00001 -0.00003 -0.00000 -0.00003 2.06074 R26 2.05591 -0.00000 0.00001 -0.00001 -0.00001 2.05590 R27 2.05754 -0.00001 -0.00001 -0.00001 -0.00002 2.05752 R28 2.05707 -0.00001 -0.00003 -0.00001 -0.00003 2.05704 R29 2.58322 -0.00000 -0.00002 0.00002 -0.00000 2.58322 R30 2.03338 -0.00001 -0.00004 -0.00000 -0.00004 2.03334 R31 2.77041 -0.00000 -0.00001 -0.00001 -0.00001 2.77040 R32 2.69878 0.00000 0.00000 0.00000 0.00000 2.69878 R33 2.64113 -0.00001 -0.00003 0.00001 -0.00002 2.64111 R34 2.64014 0.00000 -0.00001 0.00000 -0.00000 2.64014 R35 2.61007 -0.00001 -0.00002 0.00000 -0.00001 2.61006 R36 2.04341 -0.00001 -0.00003 -0.00001 -0.00004 2.04337 R37 2.64152 0.00001 0.00001 -0.00001 0.00000 2.64153 R38 2.04160 -0.00001 -0.00002 -0.00001 -0.00003 2.04157 R39 2.63944 0.00001 0.00002 -0.00000 0.00001 2.63945 R40 2.61237 0.00001 0.00002 -0.00000 0.00002 2.61238 R41 2.04167 -0.00001 -0.00001 -0.00001 -0.00002 2.04165 R42 2.04076 -0.00000 0.00000 -0.00001 -0.00001 2.04076 R43 2.62800 -0.00001 -0.00002 -0.00000 -0.00002 2.62798 R44 2.62570 0.00002 0.00004 -0.00000 0.00004 2.62574 R45 2.61306 -0.00001 -0.00000 -0.00001 -0.00002 2.61304 R46 2.03742 -0.00001 -0.00002 -0.00002 -0.00004 2.03738 R47 2.61279 -0.00001 -0.00002 -0.00000 -0.00002 2.61276 R48 2.62201 0.00001 0.00002 0.00000 0.00002 2.62203 R49 2.04024 -0.00001 -0.00002 -0.00001 -0.00003 2.04021 R50 2.60772 0.00001 0.00002 0.00001 0.00003 2.60774 R51 2.04091 -0.00001 -0.00002 -0.00001 -0.00003 2.04088 A1 1.56065 0.00001 0.00003 0.00000 0.00003 1.56068 A2 1.86475 -0.00001 0.00002 -0.00004 -0.00002 1.86473 A3 1.91594 0.00001 0.00001 0.00001 0.00002 1.91596 A4 2.11972 -0.00001 -0.00004 -0.00000 -0.00004 2.11967 A5 2.24488 0.00000 0.00003 -0.00001 0.00003 2.24491 A6 1.78094 -0.00001 -0.00001 -0.00002 -0.00002 1.78091 A7 1.78370 -0.00001 -0.00000 -0.00001 -0.00002 1.78368 A8 1.95959 -0.00000 -0.00002 -0.00000 -0.00002 1.95957 A9 2.01600 0.00001 0.00001 0.00001 0.00002 2.01602 A10 2.11950 -0.00000 0.00002 -0.00001 0.00001 2.11951 A11 2.14766 -0.00001 -0.00003 -0.00000 -0.00003 2.14763 A12 1.92816 -0.00000 -0.00001 0.00001 0.00000 1.92816 A13 2.13671 0.00000 0.00003 -0.00000 0.00003 2.13674 A14 2.21827 -0.00000 -0.00002 -0.00001 -0.00003 2.21824 A15 1.97407 -0.00000 -0.00004 0.00001 -0.00002 1.97404 A16 1.88676 -0.00001 -0.00006 -0.00001 -0.00007 1.88670 A17 1.87849 0.00001 0.00002 0.00002 0.00004 1.87853 A18 1.92563 0.00001 0.00009 -0.00003 0.00006 1.92569 A19 1.89649 -0.00001 -0.00005 0.00001 -0.00004 1.89645 A20 1.90076 0.00000 0.00003 -0.00000 0.00003 1.90079 A21 1.92042 -0.00000 -0.00005 0.00003 -0.00002 1.92039 A22 1.92712 0.00001 0.00007 -0.00001 0.00007 1.92718 A23 1.86256 -0.00001 -0.00002 -0.00004 -0.00006 1.86250 A24 1.90330 -0.00000 -0.00003 0.00000 -0.00002 1.90328 A25 1.93790 0.00001 0.00003 -0.00003 -0.00000 1.93790 A26 1.91247 -0.00000 0.00000 0.00004 0.00004 1.91250 A27 1.93817 0.00001 0.00005 -0.00001 0.00005 1.93822 A28 1.91923 0.00001 0.00004 -0.00001 0.00003 1.91926 A29 1.87951 -0.00001 -0.00003 0.00002 -0.00001 1.87950 A30 1.91692 -0.00001 -0.00005 -0.00001 -0.00006 1.91686 A31 1.91404 0.00000 -0.00001 0.00000 -0.00001 1.91403 A32 1.89514 0.00000 -0.00000 0.00001 0.00000 1.89514 A33 1.91369 0.00001 0.00003 0.00001 0.00004 1.91373 A34 1.93114 -0.00000 -0.00002 -0.00000 -0.00002 1.93112 A35 1.92706 0.00000 0.00004 -0.00001 0.00003 1.92708 A36 1.90102 -0.00000 -0.00003 0.00000 -0.00002 1.90100 A37 1.89444 -0.00000 -0.00002 -0.00001 -0.00003 1.89441 A38 1.89586 0.00000 0.00001 0.00000 0.00001 1.89587 A39 1.98505 -0.00001 -0.00002 -0.00000 -0.00002 1.98503 A40 2.14215 0.00000 0.00002 0.00001 0.00002 2.14217 A41 2.15597 0.00001 0.00001 -0.00001 -0.00000 2.15597 A42 1.92921 -0.00001 -0.00004 -0.00001 -0.00004 1.92916 A43 2.11092 0.00000 0.00004 0.00000 0.00005 2.11097 A44 2.24271 0.00000 -0.00001 0.00000 -0.00001 2.24271 A45 1.99022 0.00001 0.00005 0.00001 0.00006 1.99028 A46 2.08534 -0.00001 0.00001 -0.00002 -0.00002 2.08532 A47 2.20756 -0.00000 -0.00005 0.00002 -0.00004 2.20753 A48 2.11673 0.00000 -0.00001 0.00002 0.00001 2.11674 A49 2.09142 -0.00001 -0.00002 -0.00002 -0.00004 2.09138 A50 2.07503 0.00000 0.00003 -0.00000 0.00003 2.07506 A51 2.10859 0.00000 -0.00001 -0.00000 -0.00001 2.10858 A52 2.09499 -0.00000 -0.00003 0.00001 -0.00002 2.09497 A53 2.07942 0.00000 0.00004 -0.00000 0.00003 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A57 2.09468 0.00001 0.00002 -0.00000 0.00002 2.09470 A58 2.09841 -0.00001 -0.00002 0.00000 -0.00002 2.09838 A59 2.09009 -0.00000 0.00000 0.00000 0.00001 2.09010 A60 2.09332 -0.00000 -0.00001 0.00000 -0.00001 2.09331 A61 2.08813 0.00000 0.00002 0.00000 0.00002 2.08816 A62 2.10173 -0.00000 -0.00001 -0.00000 -0.00001 2.10171 A63 2.10712 -0.00000 -0.00002 -0.00000 -0.00002 2.10710 A64 2.07832 0.00000 0.00002 -0.00001 0.00002 2.07833 A65 2.09773 -0.00000 -0.00000 0.00001 0.00000 2.09773 A66 2.10062 -0.00001 -0.00001 -0.00001 -0.00002 2.10060 A67 2.13656 0.00001 0.00001 0.00001 0.00002 2.13658 A68 2.04600 0.00000 -0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A70 2.08741 -0.00000 -0.00000 -0.00001 -0.00001 2.08740 A71 2.10554 -0.00000 0.00001 0.00000 0.00001 2.10555 A72 2.07186 -0.00000 -0.00002 0.00000 -0.00001 2.07184 A73 2.07433 -0.00000 -0.00001 -0.00000 -0.00001 2.07432 A74 2.13699 0.00001 0.00002 -0.00000 0.00002 2.13702 A75 2.06503 0.00000 -0.00000 0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 0.00000 -0.00000 2.09480 A77 2.12332 0.00000 0.00001 -0.00000 0.00000 2.12332 A78 2.07740 -0.00000 -0.00001 -0.00000 -0.00001 2.07739 A79 2.12429 0.00000 0.00002 0.00001 0.00003 2.12432 A80 2.08148 -0.00000 -0.00001 -0.00001 -0.00002 2.08146 A81 2.07657 0.00001 0.00001 0.00000 0.00002 2.07659 A82 2.05562 -0.00000 -0.00001 0.00000 -0.00001 2.05562 A83 2.15072 -0.00001 -0.00000 -0.00001 -0.00001 2.15071 A84 3.14412 0.00003 0.00031 0.00006 0.00037 3.14448 A85 3.14233 0.00001 0.00022 -0.00006 0.00016 3.14248 D1 -0.00053 -0.00000 -0.00013 -0.00002 -0.00015 -0.00068 D2 3.13521 0.00000 0.00020 0.00004 0.00024 3.13545 D3 0.00628 -0.00000 0.00004 -0.00002 0.00002 0.00630 D4 -3.10957 0.00000 0.00013 0.00001 0.00014 -3.10943 D5 1.14805 0.00000 0.00039 -0.00000 0.00039 1.14844 D6 -0.95377 0.00000 0.00041 -0.00002 0.00039 -0.95338 D7 -3.03102 0.00000 0.00038 -0.00004 0.00034 -3.03068 D8 0.00645 -0.00000 -0.00006 0.00005 -0.00001 0.00645 D9 3.07639 0.00000 -0.00003 0.00005 0.00003 3.07642 D10 -0.00878 0.00000 0.00010 -0.00006 0.00004 -0.00874 D11 -3.14111 -0.00000 0.00004 -0.00003 0.00001 -3.14111 D12 -3.07212 0.00000 0.00007 -0.00006 0.00001 -3.07211 D13 0.07873 -0.00000 0.00001 -0.00003 -0.00002 0.07871 D14 -1.41084 0.00000 -0.00025 -0.00002 -0.00027 -1.41110 D15 2.73481 -0.00000 -0.00029 0.00002 -0.00028 2.73453 D16 0.68425 -0.00000 -0.00031 0.00001 -0.00030 0.68394 D17 1.64441 0.00000 -0.00021 -0.00002 -0.00023 1.64419 D18 -0.49312 -0.00000 -0.00026 0.00002 -0.00024 -0.49337 D19 -2.54368 -0.00000 -0.00028 0.00001 -0.00027 -2.54395 D20 -0.00232 -0.00000 0.00000 -0.00004 -0.00003 -0.00235 D21 3.13083 0.00000 0.00007 -0.00003 0.00004 3.13087 D22 -0.00270 0.00000 0.00005 0.00000 0.00006 -0.00264 D23 -3.13570 -0.00000 -0.00001 -0.00001 -0.00002 -3.13572 D24 0.00673 -0.00000 -0.00009 0.00003 -0.00006 0.00667 D25 3.13852 -0.00000 -0.00003 0.00001 -0.00002 3.13850 D26 -0.00540 0.00001 0.00018 0.00005 0.00023 -0.00518 D27 -3.14109 0.00000 -0.00015 -0.00001 -0.00016 -3.14126 D28 0.01052 -0.00001 -0.00015 -0.00006 -0.00021 0.01031 D29 3.14092 -0.00000 -0.00009 -0.00004 -0.00013 3.14078 D30 1.20667 -0.00000 -0.00010 -0.00001 -0.00011 1.20656 D31 -2.96038 0.00001 -0.00005 0.00000 -0.00005 -2.96043 D32 -0.85140 0.00001 -0.00005 0.00003 -0.00002 -0.85143 D33 -2.96079 -0.00001 -0.00013 -0.00004 -0.00017 -2.96095 D34 -0.84465 -0.00000 -0.00009 -0.00002 -0.00011 -0.84476 D35 1.26432 0.00000 -0.00009 0.00001 -0.00008 1.26424 D36 -0.87809 -0.00000 -0.00007 -0.00005 -0.00012 -0.87821 D37 1.23805 0.00000 -0.00003 -0.00004 -0.00006 1.23798 D38 -2.93616 0.00000 -0.00003 -0.00001 -0.00003 -2.93620 D39 -0.96014 0.00000 -0.00025 0.00004 -0.00022 -0.96036 D40 1.16518 -0.00000 -0.00025 0.00001 -0.00024 1.16494 D41 -3.05596 0.00000 -0.00025 0.00003 -0.00022 -3.05618 D42 -3.07219 0.00000 -0.00022 -0.00000 -0.00022 -3.07241 D43 -0.94687 -0.00000 -0.00021 -0.00003 -0.00024 -0.94711 D44 1.11518 0.00000 -0.00021 -0.00001 -0.00022 1.11496 D45 1.08652 -0.00000 -0.00023 0.00001 -0.00022 1.08630 D46 -3.07134 -0.00001 -0.00023 -0.00002 -0.00025 -3.07158 D47 -1.00929 -0.00000 -0.00023 -0.00000 -0.00023 -1.00952 D48 0.06422 0.00000 -0.00015 0.00003 -0.00011 0.06411 D49 -3.07959 -0.00000 -0.00005 0.00000 -0.00005 -3.07964 D50 2.15709 -0.00000 -0.00021 0.00003 -0.00017 2.15691 D51 -0.98673 -0.00001 -0.00011 0.00000 -0.00011 -0.98684 D52 -2.02254 -0.00001 -0.00022 0.00004 -0.00018 -2.02272 D53 1.11684 -0.00001 -0.00013 0.00001 -0.00012 1.11672 D54 1.01110 0.00000 0.00006 -0.00006 0.00001 1.01110 D55 3.10832 0.00000 0.00003 -0.00005 -0.00001 3.10830 D56 -1.07541 0.00000 0.00005 -0.00005 0.00000 -1.07541 D57 -1.11557 -0.00000 0.00001 -0.00004 -0.00003 -1.11560 D58 0.98164 -0.00000 -0.00002 -0.00003 -0.00005 0.98160 D59 3.08110 -0.00000 -0.00000 -0.00003 -0.00003 3.08107 D60 3.08627 0.00000 0.00005 -0.00004 0.00001 3.08629 D61 -1.09969 0.00000 0.00002 -0.00003 -0.00001 -1.09970 D62 0.99976 0.00000 0.00004 -0.00003 0.00001 0.99977 D63 2.30310 -0.00001 -0.00023 -0.00019 -0.00041 2.30269 D64 -0.84491 0.00000 0.00013 -0.00012 0.00001 -0.84490 D65 -1.84215 -0.00000 -0.00017 -0.00021 -0.00037 -1.84252 D66 1.29302 0.00001 0.00019 -0.00014 0.00005 1.29307 D67 0.25074 -0.00001 -0.00021 -0.00021 -0.00042 0.25032 D68 -2.89728 0.00000 0.00014 -0.00014 0.00000 -2.89727 D69 -0.01072 0.00000 0.00005 0.00005 0.00010 -0.01062 D70 -3.14019 -0.00000 -0.00001 0.00003 0.00001 -3.14018 D71 3.10266 0.00000 -0.00004 0.00002 -0.00003 3.10263 D72 -0.02681 -0.00000 -0.00011 -0.00001 -0.00011 -0.02693 D73 2.88135 -0.00001 -0.00103 -0.00004 -0.00107 2.88028 D74 -0.26086 -0.00001 -0.00105 -0.00001 -0.00105 -0.26191 D75 -0.27296 -0.00000 -0.00096 -0.00002 -0.00098 -0.27394 D76 2.86802 -0.00000 -0.00098 0.00001 -0.00097 2.86705 D77 3.13012 -0.00000 -0.00013 0.00006 -0.00007 3.13005 D78 -0.03200 -0.00000 -0.00019 0.00004 -0.00015 -0.03216 D79 -0.01086 -0.00000 -0.00011 0.00003 -0.00008 -0.01094 D80 3.11020 -0.00000 -0.00017 0.00001 -0.00016 3.11003 D81 -3.13331 0.00000 0.00015 -0.00004 0.00011 -3.13320 D82 0.00067 -0.00000 0.00013 -0.00007 0.00006 0.00073 D83 0.00768 0.00000 0.00014 -0.00001 0.00013 0.00780 D84 -3.14152 0.00000 0.00011 -0.00004 0.00007 -3.14145 D85 0.00616 -0.00000 0.00001 -0.00002 -0.00001 0.00616 D86 3.13797 -0.00000 -0.00001 -0.00002 -0.00003 3.13793 D87 -3.11508 0.00000 0.00008 0.00000 0.00008 -3.11500 D88 0.01673 0.00000 0.00005 -0.00000 0.00005 0.01678 D89 3.14080 0.00000 0.00011 -0.00004 0.00007 3.14087 D90 0.00183 0.00000 0.00006 -0.00001 0.00005 0.00188 D91 0.00891 0.00000 0.00013 -0.00003 0.00010 0.00901 D92 -3.13006 0.00000 0.00008 -0.00000 0.00008 -3.12998 D93 3.13925 0.00000 -0.00008 0.00005 -0.00002 3.13923 D94 0.00004 0.00000 -0.00008 0.00005 -0.00002 0.00002 D95 -0.00497 0.00000 -0.00003 0.00003 -0.00000 -0.00497 D96 3.13901 0.00000 -0.00003 0.00003 0.00000 3.13901 D97 0.00015 -0.00000 -0.00007 -0.00002 -0.00009 0.00007 D98 -3.13375 -0.00000 -0.00004 0.00001 -0.00003 -3.13378 D99 3.13934 -0.00000 -0.00007 -0.00002 -0.00009 3.13925 D100 0.00544 0.00000 -0.00004 0.00001 -0.00003 0.00540 D101 3.13453 0.00000 0.00007 -0.00002 0.00005 3.13458 D102 -0.01710 -0.00000 0.00006 -0.00002 0.00004 -0.01706 D103 -0.00496 0.00000 -0.00002 0.00001 -0.00001 -0.00497 D104 3.12660 0.00000 -0.00002 0.00001 -0.00002 3.12659 D105 0.03263 -0.00000 -0.00006 0.00001 -0.00005 0.03258 D106 -3.13458 -0.00000 -0.00007 0.00000 -0.00007 -3.13464 D107 -3.11111 -0.00000 0.00003 -0.00002 0.00001 -3.11110 D108 0.00486 -0.00000 0.00002 -0.00003 -0.00001 0.00486 D109 -3.13941 -0.00000 -0.00006 0.00001 -0.00005 -3.13947 D110 -0.00048 0.00000 0.00002 0.00000 0.00003 -0.00046 D111 0.01232 -0.00000 -0.00006 0.00001 -0.00005 0.01227 D112 -3.13194 0.00000 0.00003 0.00000 0.00003 -3.13190 D113 -3.13803 0.00000 0.00006 -0.00000 0.00005 -3.13797 D114 -0.00502 0.00000 0.00010 -0.00002 0.00008 -0.00494 D115 0.00623 -0.00000 -0.00003 0.00001 -0.00003 0.00620 D116 3.13924 0.00000 0.00001 -0.00001 -0.00000 3.13924 D117 -0.00629 0.00000 0.00004 -0.00002 0.00001 -0.00627 D118 3.12992 0.00000 0.00001 -0.00000 0.00001 3.12993 D119 -3.13915 -0.00000 -0.00001 -0.00001 -0.00001 -3.13916 D120 -0.00294 0.00000 -0.00003 0.00001 -0.00002 -0.00296 D121 3.11708 0.00000 -0.00003 0.00002 -0.00001 3.11707 D122 0.00082 0.00000 -0.00003 0.00003 0.00001 0.00083 D123 -0.01926 0.00000 -0.00001 0.00000 -0.00000 -0.01926 D124 -3.13552 -0.00000 -0.00000 0.00001 0.00001 -3.13551 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004795 0.000006 NO RMS Displacement 0.000825 0.000004 NO Predicted change in Energy=-3.587106D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904976 8.064403 6.675764 2 9 0 -1.752055 11.004233 3.035806 3 9 0 2.296387 9.258687 -0.099949 4 8 0 1.182267 8.323122 4.443824 5 7 0 1.088822 11.261586 5.002112 6 7 0 2.345340 11.047080 5.440287 7 7 0 2.230107 12.965994 4.247653 8 7 0 -0.469197 7.321292 6.504846 9 7 0 3.560761 4.031662 12.060055 10 6 0 2.985762 12.095812 4.963010 11 6 0 1.043303 12.403362 4.290431 12 6 0 0.041161 10.303184 5.229369 13 6 0 0.060676 9.131453 4.219283 14 6 0 -1.251265 8.299392 4.378434 15 6 0 -1.236372 7.070972 3.468175 16 6 0 -1.416666 7.872566 5.805765 17 6 0 -2.172747 7.351049 8.051119 18 6 0 -0.872589 7.022553 7.785945 19 6 0 2.813074 4.542467 11.337231 20 6 0 0.073902 6.393699 8.712202 21 6 0 -0.174397 6.353177 10.086987 22 6 0 0.717516 5.746253 10.949426 23 6 0 1.888271 5.170050 10.448161 24 6 0 2.150250 5.213686 9.076905 25 6 0 1.249549 5.820242 8.221397 26 6 0 0.169085 9.642158 2.795012 27 6 0 1.207114 9.216947 1.973034 28 6 0 1.289349 9.683944 0.674118 29 6 0 0.369573 10.570313 0.144985 30 6 0 -0.666612 11.007018 0.957890 31 6 0 -0.744633 10.537892 2.253312 32 1 0 4.037178 12.242284 5.144221 33 1 0 0.133692 12.770097 3.844017 34 1 0 1.064357 7.914963 5.314861 35 1 0 -2.087845 8.945203 4.109648 36 1 0 -2.732551 7.192024 8.956159 37 1 0 -1.064129 6.816931 10.490136 38 1 0 0.522105 5.720842 12.011655 39 1 0 3.056842 4.769880 8.691708 40 1 0 1.444521 5.849959 7.159637 41 1 0 1.945716 8.532790 2.358742 42 1 0 0.472596 10.911467 -0.874134 43 1 0 -1.409093 11.707122 0.604412 44 1 0 -0.911034 10.826207 5.182994 45 1 0 0.174054 9.901138 6.231368 46 1 0 -0.369824 6.455039 3.699101 47 1 0 -2.138596 6.477956 3.608888 48 1 0 -1.178108 7.372863 2.423962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818830 0.000000 3 F 8.625009 5.410155 0.000000 4 O 4.664123 4.216767 4.770998 0.000000 5 N 5.382704 3.464559 5.612561 2.992488 0.000000 6 N 6.163488 4.751001 5.821937 3.124999 1.347905 7 N 7.502692 4.601597 5.714032 4.763687 2.185577 8 N 2.552341 5.219581 7.417902 2.824678 4.495726 9 N 9.330559 12.580931 13.296094 9.059847 10.401771 10 C 7.340747 5.229968 5.844490 4.213708 2.072642 11 C 6.332873 3.368334 5.543883 4.085486 1.346185 12 C 3.972898 2.918701 5.880361 2.416577 1.437975 13 C 3.995996 2.862503 4.865219 1.400637 2.491459 14 C 2.840370 3.060982 5.793272 2.434526 3.826169 15 C 3.749636 3.990416 5.477043 2.893024 5.031971 16 C 1.734580 4.194341 7.112352 2.968558 4.290545 17 C 1.713661 6.219012 9.489582 5.021317 5.935198 18 C 2.539400 6.260277 8.788062 4.133241 5.437486 19 C 8.174925 11.467715 12.382196 8.029441 9.394324 20 C 3.976437 7.537415 9.528987 4.813543 6.204124 21 C 4.692632 8.593048 10.877519 6.129152 7.179425 22 C 6.063040 9.816849 11.701227 7.012781 8.119563 23 C 6.751553 10.111018 11.320165 6.818530 8.210078 24 C 6.280714 9.233271 10.029857 5.663128 7.369373 25 C 4.968432 7.922989 9.064412 4.531996 6.324385 26 C 5.196095 2.367279 3.612930 2.342003 2.887863 27 C 6.352425 3.616705 2.342118 2.627612 3.656481 28 C 7.499002 4.070734 1.339458 4.009239 4.610932 29 C 7.723556 3.611985 2.343709 4.918370 4.958513 30 C 6.809063 2.344340 3.599312 4.772147 4.416116 31 C 5.508476 1.358187 4.052407 3.662854 3.382483 32 H 8.245836 6.284378 6.279612 4.899072 3.110429 33 H 6.276611 2.706940 5.706322 4.608131 2.128160 34 H 4.198809 4.761288 5.713463 0.969124 3.361293 35 H 2.833454 2.346380 6.086088 3.345488 4.031542 36 H 2.447647 7.109493 10.562879 6.079996 6.840958 37 H 4.415239 8.577516 11.375638 6.623653 7.382991 38 H 6.760835 10.660764 12.741875 8.029927 8.952916 39 H 7.103603 9.694425 9.900551 5.846714 7.721947 40 H 4.904693 7.334209 8.065153 3.682519 5.836706 41 H 6.510397 4.498884 2.587481 2.230333 3.894611 42 H 8.747270 4.499479 2.580166 5.956832 5.918833 43 H 7.236600 2.554085 4.496837 5.736522 5.077188 44 H 3.719103 2.312883 6.376061 3.345701 2.054676 45 H 3.612687 3.890801 6.708399 2.588811 2.049070 46 H 4.228188 4.800593 5.422353 2.540342 5.189256 47 H 3.536932 4.578758 6.415373 3.889716 5.936363 48 H 4.640918 3.727012 4.690264 3.248724 5.187292 6 7 8 9 10 6 N 0.000000 7 N 2.262274 0.000000 8 N 4.789197 6.651603 0.000000 9 N 9.721865 11.942636 7.610688 0.000000 10 C 1.318246 1.356454 6.091801 10.757750 0.000000 11 C 2.203853 1.314111 5.746192 11.695725 2.078484 12 C 2.430454 3.584105 3.283137 9.918560 3.457620 13 C 3.221826 4.405785 2.963317 9.986799 4.230446 14 C 4.648966 5.823593 2.467779 10.018802 5.718997 15 C 5.703273 6.882975 3.142067 10.299043 6.731268 16 C 4.935970 6.455205 1.300121 8.868115 6.158523 17 C 6.394545 8.085734 2.300854 7.743578 7.658943 18 C 5.661625 7.580945 1.375931 6.846023 6.970924 19 C 8.792196 11.025324 6.468935 1.158634 9.885015 20 C 6.125260 8.232647 2.455160 5.380104 7.419532 21 C 7.069202 9.143785 3.722350 4.820148 8.319831 22 C 7.816597 9.966261 4.862441 3.501051 9.016597 23 C 7.734804 9.966940 5.072990 2.586765 8.902671 24 C 6.876884 9.133801 4.233083 3.505126 8.061381 25 C 6.021226 8.234920 2.855484 4.824522 7.281092 26 C 3.702347 4.172033 4.422295 11.349985 4.319062 27 C 4.082498 4.502861 5.190457 11.583386 4.515684 28 C 5.068493 4.942371 6.532381 12.913062 5.204759 29 C 5.671964 5.102230 7.190793 13.960893 5.690778 30 C 5.400494 4.801157 6.662752 13.776223 5.528679 31 C 4.468111 4.326911 5.338345 12.531546 4.866767 32 H 2.092483 2.143151 6.809911 10.745699 1.076925 33 H 3.226182 2.143887 6.093683 12.474307 3.137054 34 H 3.386267 5.292525 2.029852 8.173720 4.614660 35 H 5.083465 5.901738 3.315732 10.920558 6.032914 36 H 7.280645 8.951912 3.338924 7.695962 8.525930 37 H 7.417521 9.361173 4.060894 5.622452 8.649700 38 H 8.653085 10.755892 5.819713 3.476939 9.818006 39 H 7.105013 9.359989 4.870833 3.484919 8.220554 40 H 5.547766 7.728826 2.501177 5.639040 6.797887 41 H 3.997158 4.827231 4.948708 10.815914 4.534207 42 H 6.587676 5.791600 8.259884 14.972031 6.464590 43 H 6.157687 5.301107 7.411749 14.657554 6.201871 44 H 3.273981 3.914118 3.771862 10.651608 4.104303 45 H 2.579433 4.189967 2.672858 8.938351 3.785634 46 H 5.611656 7.032289 2.938107 9.551325 6.683992 47 H 6.658573 7.847816 3.447416 10.482807 7.723535 48 H 5.917159 6.798889 4.142322 11.246101 6.789022 11 12 13 14 15 11 C 0.000000 12 C 2.509311 0.000000 13 C 3.417017 1.547128 0.000000 14 C 4.702697 2.531726 1.561680 0.000000 15 C 5.857253 3.896292 2.547956 1.528989 0.000000 16 C 5.373620 2.892299 2.506843 1.498936 2.477778 17 C 7.071889 4.645295 4.779224 3.903472 4.686002 18 C 6.696444 4.258352 4.247296 3.658530 4.333338 19 C 10.704351 8.841681 8.905036 8.891467 9.203987 20 C 7.523818 5.235959 5.261349 4.916226 5.447507 21 C 8.466852 6.264620 6.496462 6.126579 6.741786 22 C 9.421541 7.344530 7.562132 7.319327 7.844850 23 C 9.536897 7.549613 7.604718 7.516052 7.880171 24 C 8.707875 6.719730 6.581163 6.570198 6.810034 25 C 7.670234 5.523513 5.328644 5.212352 5.507926 26 C 3.259568 2.525750 1.516945 2.515481 3.006569 27 C 3.943400 3.625337 2.523344 3.559703 3.579285 28 C 4.531390 4.763585 3.792504 4.700390 4.584065 29 C 4.582434 5.101977 4.331932 5.070137 5.086063 30 C 3.997426 4.386554 3.831890 4.401498 4.703044 31 C 3.290373 3.086985 2.547869 3.127891 3.706378 32 H 3.117401 4.442466 5.132772 6.640818 7.573766 33 H 1.077577 2.830799 3.658673 4.710724 5.873531 34 H 4.603870 2.599584 1.920290 2.527209 3.068538 35 H 4.668580 2.762346 2.159364 1.090497 2.156208 36 H 7.948844 5.591222 5.831080 4.937209 5.689567 37 H 8.607311 6.407128 6.778332 6.291709 7.028665 38 H 10.224725 8.199303 8.518582 8.249837 8.826445 39 H 9.038562 7.190241 6.928413 7.044257 7.142269 40 H 7.165222 5.052382 4.618323 4.582801 4.722811 41 H 4.418947 3.873257 2.715398 3.788709 3.673342 42 H 5.405941 6.148894 5.411195 6.114255 6.043644 43 H 4.481711 5.046237 4.675637 5.087315 5.452051 44 H 2.665243 1.087373 2.178336 2.673550 4.141043 45 H 3.283893 1.087797 2.157256 2.833812 4.199331 46 H 6.142406 4.161592 2.760274 2.154082 1.087937 47 H 6.760134 4.691446 3.500061 2.167299 1.088795 48 H 5.807262 4.236001 2.801858 2.164202 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425955 0.000000 18 C 2.222534 1.366982 0.000000 19 C 7.718638 6.598869 5.687404 0.000000 20 C 3.585557 2.530017 1.466034 4.221480 0.000000 21 C 4.709632 3.022236 2.496063 3.710358 1.397615 22 C 5.960972 4.396495 3.763640 2.447623 2.416319 23 C 6.306984 5.195617 4.259285 1.428134 2.793350 24 C 5.522037 4.930402 3.751817 2.449274 2.415918 25 C 4.141982 3.752929 2.477628 3.712915 1.397100 26 C 3.835452 6.193547 5.732088 10.294029 6.750903 27 C 4.835432 7.200566 6.552134 10.588581 7.394003 28 C 6.077615 8.476359 7.895256 11.935598 8.770053 29 C 6.520193 8.906964 8.515505 12.944960 9.535656 30 C 5.821448 8.120865 7.908269 12.713353 9.053200 31 C 4.491716 6.768312 6.556219 11.450763 7.717616 32 H 7.019721 8.422435 7.637415 9.956856 7.914796 33 H 5.498898 7.237780 7.041709 11.446451 8.022547 34 H 2.529478 4.275974 3.264109 7.120441 3.851905 35 H 2.116091 4.252497 4.323030 9.779623 5.689185 36 H 3.481332 1.075995 2.203992 6.591177 2.927972 37 H 4.814767 2.731871 2.718752 4.574216 2.152972 38 H 6.848490 5.060202 4.636404 2.663072 3.397059 39 H 6.161785 5.866974 4.619022 2.666445 3.396341 40 H 3.756368 4.016546 2.671373 4.586367 2.141193 41 H 4.860398 7.124704 6.299063 9.863481 6.960306 42 H 7.577947 9.966673 9.588021 13.969947 10.605047 43 H 6.462039 8.660946 8.591125 13.577642 9.806528 44 H 3.060637 4.679186 4.609188 9.551387 5.750873 45 H 2.612782 3.914323 3.434883 7.858093 4.297290 46 H 2.746506 4.795146 4.156578 8.492926 5.033075 47 H 2.700442 4.527348 4.398541 9.380428 5.562918 48 H 3.426836 5.714428 5.382093 10.167942 6.486005 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405168 1.397836 0.000000 24 C 2.778972 2.417166 1.396739 0.000000 25 C 2.406672 2.780410 2.406074 1.382413 0.000000 26 C 8.006764 9.053913 9.029177 7.937163 6.724589 27 C 8.714699 9.636443 9.416428 8.208568 7.112063 28 C 10.091514 11.018819 10.782665 9.556735 8.478868 29 C 10.813118 11.837591 11.731356 10.566146 9.410949 30 C 10.258700 11.376390 11.430786 10.364160 9.128683 31 C 8.899633 10.035940 10.144036 9.126277 7.864542 32 H 8.766406 9.323035 9.097586 8.272103 7.647386 33 H 8.958039 10.008101 10.220273 9.410046 8.288973 34 H 5.171737 6.047473 5.879128 4.756998 3.587492 35 H 6.790321 8.055178 8.380812 7.520592 6.148988 36 H 2.920033 4.238671 5.259890 5.269739 4.275370 37 H 1.081305 2.128745 3.380923 3.860032 3.390232 38 H 2.142267 1.080352 2.148091 3.394234 3.860714 39 H 3.859344 3.394561 2.147282 1.080393 2.142605 40 H 3.382824 3.860284 3.387267 2.139816 1.079922 41 H 8.304900 9.114446 8.760709 7.496132 6.497175 42 H 11.888767 12.904883 12.773502 11.588891 10.452411 43 H 10.959399 12.127396 12.268060 11.252411 9.987101 44 H 6.678306 7.855561 8.218893 7.485612 6.241770 45 H 5.251214 6.310190 6.565294 5.828777 4.665900 46 H 6.391686 7.365589 7.231874 6.067331 4.845255 47 H 6.770481 7.910516 8.043750 7.063411 5.760846 48 H 7.795457 8.883850 8.868079 7.746074 6.474133 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398943 1.382763 0.000000 29 C 2.815014 2.423806 1.382613 0.000000 30 C 2.436441 2.783113 2.378410 1.387517 0.000000 31 C 1.389481 2.373345 2.712962 2.384858 1.379958 32 H 5.219347 5.217122 5.837593 6.421774 6.416922 33 H 3.299343 4.156643 4.572542 4.310165 3.475437 34 H 3.183451 3.589339 4.971561 5.853309 5.616071 35 H 2.703285 3.936460 4.873812 4.939477 4.025489 36 H 7.237567 8.269541 9.538215 9.933418 9.099153 37 H 8.289612 9.135625 10.493466 11.097996 10.420104 38 H 10.022368 10.652037 12.034724 12.820237 12.310257 39 H 8.176140 8.266709 9.568375 10.672999 10.610275 40 H 5.920935 6.188200 7.535614 8.523062 8.337494 41 H 2.139497 1.078135 2.143346 3.396534 3.861145 42 H 3.894341 3.393712 2.137985 1.079631 2.159453 43 H 3.399036 3.862464 3.373380 2.160337 1.079986 44 H 2.875950 4.168946 5.145524 5.204514 4.236029 45 H 3.446105 4.434945 5.672221 6.126179 5.453371 46 H 3.356417 3.618588 4.725379 5.487616 5.321920 47 H 3.999995 4.622971 5.535526 5.919199 5.450406 48 H 2.665016 3.048486 3.806757 4.220514 3.951971 31 32 33 34 35 31 C 0.000000 32 H 5.841920 0.000000 33 H 2.878288 4.148050 0.000000 34 H 4.418743 5.252855 5.157698 0.000000 35 H 2.790495 7.032567 4.431208 3.528500 0.000000 36 H 7.750794 9.266349 8.090998 5.310198 5.194030 37 H 9.043943 9.167147 9.002547 5.702595 6.803540 38 H 10.955996 10.101811 10.795979 7.067903 8.924687 39 H 9.443205 8.329618 9.800428 5.026394 8.055829 40 H 7.130297 7.186487 7.784595 2.794989 5.600051 41 H 3.357011 5.088562 4.841925 3.145973 4.416488 42 H 3.376703 7.120247 5.082353 6.901658 5.938025 43 H 2.127786 7.110424 3.742344 6.533510 4.513932 44 H 2.948534 5.146997 2.581283 3.520639 2.464779 45 H 4.132115 4.646136 3.732559 2.361677 3.245257 46 H 4.347468 7.416350 6.336757 2.607477 3.053041 47 H 4.501533 8.586321 6.693999 3.903106 2.518063 48 H 3.199130 7.636117 5.733020 3.698624 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.297262 0.000000 38 H 4.700342 2.456128 0.000000 39 H 6.281225 4.940360 4.283838 0.000000 40 H 4.740945 4.280254 4.940607 2.472527 0.000000 41 H 8.198155 8.838716 10.154430 7.449869 5.522443 42 H 10.988261 12.176755 13.892033 11.657733 9.544893 43 H 9.585892 11.034514 13.026521 11.553105 9.242318 44 H 5.546348 6.653081 8.645764 8.045757 5.849684 45 H 4.817898 5.402086 7.141970 6.379150 4.346012 46 H 5.810532 6.836021 8.392445 6.285533 3.953894 47 H 5.427337 6.972873 8.846414 7.466267 5.083396 48 H 6.717037 8.086112 9.876424 7.999685 5.623525 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940526 2.521888 0.000000 44 H 4.625709 6.213735 4.689082 0.000000 45 H 4.473074 7.183178 6.118052 1.769818 0.000000 46 H 3.387527 6.440800 6.183976 4.647791 4.310891 47 H 4.739916 6.824356 6.074803 4.784559 4.893253 48 H 3.332861 5.111162 4.706370 4.428225 4.766221 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766834 1.768458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395165 0.0704340 0.0655758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3175739496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2777711811 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000755 0.000226 -0.000368 Rot= 1.000000 -0.000012 0.000012 -0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001070 -0.000003864 -0.000002411 2 9 -0.000000581 -0.000002578 -0.000001043 3 9 0.000004289 0.000000897 -0.000000358 4 8 0.000001219 -0.000002249 0.000007278 5 7 -0.000000183 -0.000000572 0.000002550 6 7 -0.000002556 0.000003708 0.000000940 7 7 0.000001165 0.000002689 0.000002120 8 7 -0.000002229 -0.000001563 -0.000002279 9 7 0.000000763 0.000002381 0.000001119 10 6 -0.000000422 -0.000000798 0.000001958 11 6 -0.000002539 -0.000002112 0.000002127 12 6 -0.000001269 0.000001845 -0.000001395 13 6 -0.000000809 0.000000366 -0.000001506 14 6 0.000001739 0.000001540 -0.000000737 15 6 -0.000000207 -0.000000601 -0.000001127 16 6 0.000001322 0.000000758 0.000001427 17 6 0.000000886 -0.000000494 -0.000003619 18 6 -0.000002027 -0.000000589 0.000000904 19 6 -0.000003170 -0.000004464 0.000002226 20 6 -0.000000231 0.000000182 0.000000358 21 6 -0.000000616 -0.000000838 -0.000001941 22 6 -0.000002197 0.000000460 -0.000001219 23 6 0.000000579 0.000001495 -0.000000681 24 6 -0.000000238 0.000000945 0.000000391 25 6 -0.000001116 -0.000001090 0.000000621 26 6 -0.000001884 0.000002596 -0.000000831 27 6 -0.000000089 0.000000886 0.000000580 28 6 0.000000986 0.000002523 0.000000706 29 6 0.000001879 0.000000467 0.000000995 30 6 0.000001762 -0.000001701 0.000002159 31 6 0.000002610 0.000000032 -0.000001970 32 1 0.000000351 0.000002095 0.000002492 33 1 -0.000003102 0.000001204 0.000000052 34 1 0.000002201 0.000001621 -0.000003799 35 1 -0.000000068 -0.000000065 -0.000000841 36 1 -0.000000993 -0.000001943 -0.000000699 37 1 -0.000003167 -0.000001095 -0.000000907 38 1 -0.000002313 -0.000001003 0.000000797 39 1 0.000001287 0.000000148 0.000000292 40 1 0.000000779 -0.000000061 -0.000000961 41 1 0.000002102 0.000000601 0.000000426 42 1 0.000002063 0.000001004 -0.000000577 43 1 -0.000000443 0.000001186 -0.000000815 44 1 -0.000001827 -0.000001006 0.000000738 45 1 0.000000706 0.000000019 -0.000000159 46 1 0.000002857 -0.000001320 -0.000000298 47 1 0.000001421 -0.000001585 -0.000001860 48 1 0.000002380 -0.000000059 -0.000001221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007278 RMS 0.000001761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005665 RMS 0.000001157 Search for a local minimum. Step number 143 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 DE= -3.46D-08 DEPred=-3.59D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 2.62D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00179 0.00241 0.00293 0.00365 0.00555 Eigenvalues --- 0.00708 0.00782 0.01018 0.01401 0.01436 Eigenvalues --- 0.01500 0.01706 0.01755 0.01884 0.01905 Eigenvalues --- 0.02013 0.02103 0.02125 0.02152 0.02168 Eigenvalues --- 0.02176 0.02216 0.02242 0.02278 0.02291 Eigenvalues --- 0.02333 0.02344 0.02441 0.02443 0.02537 Eigenvalues --- 0.02664 0.03140 0.03919 0.04088 0.04315 Eigenvalues --- 0.04624 0.04736 0.05078 0.05396 0.05553 Eigenvalues --- 0.05633 0.05715 0.05727 0.06053 0.06537 Eigenvalues --- 0.07852 0.08083 0.08461 0.09377 0.11831 Eigenvalues --- 0.13095 0.13710 0.13979 0.14269 0.14618 Eigenvalues --- 0.14781 0.15081 0.15262 0.15521 0.15685 Eigenvalues --- 0.15810 0.15929 0.15997 0.16374 0.17173 Eigenvalues --- 0.17498 0.18065 0.19541 0.20133 0.20203 Eigenvalues --- 0.21037 0.21400 0.21780 0.22087 0.22290 Eigenvalues --- 0.22494 0.23266 0.23506 0.23650 0.24104 Eigenvalues --- 0.24627 0.25009 0.25439 0.25968 0.26420 Eigenvalues --- 0.27906 0.28601 0.29323 0.29828 0.31031 Eigenvalues --- 0.33282 0.34292 0.35484 0.36014 0.36887 Eigenvalues --- 0.37232 0.37517 0.38303 0.39641 0.42062 Eigenvalues --- 0.42468 0.42900 0.44083 0.44161 0.44981 Eigenvalues --- 0.45589 0.46619 0.46852 0.47054 0.47668 Eigenvalues --- 0.48031 0.48614 0.49135 0.49356 0.49568 Eigenvalues --- 0.49682 0.50004 0.51082 0.51651 0.52397 Eigenvalues --- 0.53349 0.53954 0.54813 0.56039 0.57818 Eigenvalues --- 0.60083 0.60781 0.61145 0.61422 0.62538 Eigenvalues --- 0.63533 0.64657 0.65532 0.66424 0.68200 Eigenvalues --- 0.73299 0.76122 1.35114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.26913189D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06356 -0.06356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00001 0.00001 2.53121 R5 2.64682 0.00000 -0.00000 0.00001 0.00001 2.64683 R6 1.83138 -0.00000 0.00000 -0.00001 -0.00001 1.83137 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 -0.00000 0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 0.00000 2.56333 R12 2.48331 0.00000 -0.00000 0.00001 0.00001 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03509 0.00000 -0.00000 0.00001 0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00001 0.00001 2.03633 R18 2.92365 0.00000 0.00000 0.00001 0.00001 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 -0.00000 2.05564 R21 2.95115 0.00000 -0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 -0.00000 0.00001 0.00000 2.86661 R23 2.88937 0.00000 -0.00000 0.00001 0.00001 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05590 0.00000 -0.00000 0.00001 0.00000 2.05591 R27 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69878 0.00000 0.00000 0.00001 0.00001 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 -0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 -0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00001 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63945 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 0.00000 -0.00001 -0.00000 2.62574 R45 2.61304 0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 -0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 -0.00000 0.00001 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86473 0.00000 -0.00000 0.00001 0.00001 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24491 0.00000 0.00000 0.00000 0.00001 2.24492 A6 1.78091 0.00000 -0.00000 0.00001 0.00000 1.78092 A7 1.78368 0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00000 -0.00000 1.95957 A9 2.01602 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 -0.00000 0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 -0.00000 0.00000 0.00000 2.21824 A15 1.97404 0.00000 -0.00000 0.00001 0.00001 1.97405 A16 1.88670 0.00000 -0.00000 0.00002 0.00002 1.88671 A17 1.87853 -0.00000 0.00000 -0.00002 -0.00002 1.87851 A18 1.92569 -0.00000 0.00000 0.00000 0.00001 1.92570 A19 1.89645 -0.00000 -0.00000 -0.00001 -0.00001 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92039 -0.00000 -0.00000 -0.00001 -0.00001 1.92039 A22 1.92718 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86250 0.00000 -0.00000 0.00001 0.00001 1.86251 A24 1.90328 0.00000 -0.00000 0.00000 -0.00000 1.90328 A25 1.93790 0.00000 -0.00000 0.00001 0.00001 1.93791 A26 1.91250 -0.00000 0.00000 -0.00001 -0.00001 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00001 1.93822 A28 1.91926 0.00000 0.00000 0.00001 0.00001 1.91928 A29 1.87950 -0.00000 -0.00000 -0.00000 -0.00000 1.87950 A30 1.91686 -0.00000 -0.00000 -0.00001 -0.00001 1.91685 A31 1.91403 0.00000 -0.00000 0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00001 -0.00001 1.89513 A33 1.91373 0.00000 0.00000 -0.00000 0.00000 1.91373 A34 1.93112 0.00000 -0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 0.00000 1.92708 A36 1.90100 -0.00000 -0.00000 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2.10305 -0.00000 -0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09838 0.00000 -0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 0.00000 2.08816 A62 2.10171 0.00000 -0.00000 0.00000 0.00000 2.10171 A63 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 -0.00000 0.00001 0.00001 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 -0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00001 -0.00001 2.10555 A72 2.07184 0.00000 -0.00000 0.00000 -0.00000 2.07184 A73 2.07432 0.00000 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000500 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-1.136520D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905007 8.064234 6.675674 2 9 0 -1.752082 11.004204 3.035862 3 9 0 2.296311 9.258793 -0.100035 4 8 0 1.182297 8.323095 4.443762 5 7 0 1.088882 11.261544 5.002154 6 7 0 2.345398 11.047016 5.440321 7 7 0 2.230184 12.965965 4.247746 8 7 0 -0.469178 7.321269 6.504814 9 7 0 3.560780 4.031893 12.060195 10 6 0 2.985834 12.095750 4.963071 11 6 0 1.043372 12.403341 4.290510 12 6 0 0.041219 10.303139 5.229387 13 6 0 0.060704 9.131440 4.219259 14 6 0 -1.251242 8.299388 4.378405 15 6 0 -1.236380 7.070984 3.468119 16 6 0 -1.416650 7.872523 5.805724 17 6 0 -2.172775 7.350904 8.051037 18 6 0 -0.872592 7.022487 7.785896 19 6 0 2.813052 4.542594 11.337339 20 6 0 0.073901 6.393679 8.712182 21 6 0 -0.174378 6.353292 10.086972 22 6 0 0.717525 5.746415 10.949453 23 6 0 1.888254 5.170124 10.448222 24 6 0 2.150213 5.213623 9.076956 25 6 0 1.249517 5.820130 8.221406 26 6 0 0.169081 9.642183 2.794995 27 6 0 1.207090 9.216998 1.972978 28 6 0 1.289285 9.684022 0.674067 29 6 0 0.369478 10.570383 0.144975 30 6 0 -0.666692 11.007054 0.957918 31 6 0 -0.744664 10.537908 2.253334 32 1 0 4.037255 12.242206 5.144282 33 1 0 0.133759 12.770102 3.844112 34 1 0 1.064420 7.914934 5.314796 35 1 0 -2.087818 8.945216 4.109644 36 1 0 -2.732590 7.191823 8.956062 37 1 0 -1.064090 6.817119 10.490086 38 1 0 0.522129 5.721107 12.011688 39 1 0 3.056782 4.769745 8.691784 40 1 0 1.444472 5.849741 7.159639 41 1 0 1.945711 8.532837 2.358646 42 1 0 0.472463 10.911549 -0.874145 43 1 0 -1.409202 11.707148 0.604473 44 1 0 -0.910981 10.826161 5.183075 45 1 0 0.174157 9.901047 6.231360 46 1 0 -0.369873 6.454996 3.699065 47 1 0 -2.138640 6.478010 3.608781 48 1 0 -1.178055 7.372893 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818806 0.000000 3 F 8.625016 5.410156 0.000000 4 O 4.664172 4.216765 4.771021 0.000000 5 N 5.382806 3.464622 5.612596 2.992492 0.000000 6 N 6.163590 4.751063 5.822001 3.125008 1.347904 7 N 7.502798 4.601697 5.714080 4.763689 2.185579 8 N 2.552343 5.219529 7.417948 2.824705 4.495698 9 N 9.330554 12.580867 13.296261 9.059893 10.401638 10 C 7.340854 5.230053 5.844554 4.213710 2.072644 11 C 6.332973 3.368425 5.543909 4.085486 1.346184 12 C 3.972995 2.918728 5.880377 2.416576 1.437975 13 C 3.996041 2.862492 4.865229 1.400641 2.491468 14 C 2.840366 3.060930 5.793274 2.434533 3.826174 15 C 3.749570 3.990365 5.477055 2.893037 5.031988 16 C 1.734581 4.194291 7.112371 2.968583 4.290557 17 C 1.713660 6.218969 9.489613 5.021365 5.935251 18 C 2.539398 6.260224 8.788112 4.133281 5.437481 19 C 8.174917 11.467666 12.382369 8.029505 9.394233 20 C 3.976433 7.537358 9.529069 4.813585 6.204079 21 C 4.692613 8.592921 10.877562 6.129153 7.179285 22 C 6.063020 9.816732 11.701305 7.012796 8.119416 23 C 6.751544 10.110965 11.320311 6.818588 8.209997 24 C 6.280716 9.233285 10.030051 5.663230 7.369381 25 C 4.968437 7.923010 9.064578 4.532102 6.324426 26 C 5.196114 2.367274 3.612934 2.342014 2.887891 27 C 6.352445 3.616701 2.342121 2.627631 3.656508 28 C 7.499005 4.070732 1.339461 4.009259 4.610972 29 C 7.723539 3.611985 2.343712 4.918388 4.958571 30 C 6.809036 2.344340 3.599315 4.772159 4.416181 31 C 5.508469 1.358187 4.052408 3.662861 3.382536 32 H 8.245945 6.284465 6.279689 4.899075 3.110434 33 H 6.276706 2.707039 5.706331 4.608132 2.128161 34 H 4.198885 4.761283 5.713485 0.969119 3.361270 35 H 2.833449 2.346308 6.086076 3.345493 4.031547 36 H 2.447652 7.109459 10.562911 6.080047 6.841028 37 H 4.415202 8.577323 11.375620 6.623614 7.382791 38 H 6.760810 10.660610 12.741930 8.029924 8.952721 39 H 7.103611 9.694488 9.900806 5.846853 7.722011 40 H 4.904709 7.334302 8.065366 3.682690 5.836848 41 H 6.510436 4.498883 2.587478 2.230359 3.894629 42 H 8.747243 4.499482 2.580169 5.956852 5.918898 43 H 7.236555 2.554084 4.496843 5.736533 5.077261 44 H 3.719171 2.312937 6.376098 3.345704 2.054688 45 H 3.612830 3.890830 6.708398 2.588781 2.049054 46 H 4.228091 4.800587 5.422451 2.540393 5.189307 47 H 3.536843 4.578656 6.415361 3.889750 5.936377 48 H 4.640881 3.726983 4.690219 3.248681 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789172 6.651579 0.000000 9 N 9.721719 11.942465 7.610704 0.000000 10 C 1.318245 1.356455 6.091777 10.757580 0.000000 11 C 2.203851 1.314115 5.746164 11.695576 2.078487 12 C 2.430450 3.584108 3.283103 9.918456 3.457620 13 C 3.221840 4.405796 2.963319 9.986801 4.230458 14 C 4.648973 5.823602 2.467783 10.018830 5.719005 15 C 5.703293 6.883000 3.142094 10.299154 6.731289 16 C 4.935983 6.455219 1.300120 8.868125 6.158537 17 C 6.394605 8.085789 2.300854 7.743567 7.659005 18 C 5.661626 7.580940 1.375931 6.846026 6.970925 19 C 8.792100 11.025209 6.468954 1.158634 9.884903 20 C 6.125219 8.232599 2.455164 5.380106 7.419488 21 C 7.069065 9.143627 3.722330 4.820156 8.319683 22 C 7.816449 9.966088 4.862432 3.501061 9.016432 23 C 7.734721 9.966843 5.073005 2.586768 8.902576 24 C 6.876895 9.133809 4.233119 3.505124 8.061389 25 C 6.021272 8.234964 2.855524 4.824523 7.281137 26 C 3.702386 4.172069 4.422303 11.350017 4.319102 27 C 4.082546 4.502894 5.190491 11.583484 4.515729 28 C 5.068560 4.942431 6.532411 12.913177 5.204831 29 C 5.672048 5.102330 7.190802 13.960971 5.690879 30 C 5.400576 4.801270 6.662738 13.776246 5.528784 31 C 4.468172 4.326993 5.338328 12.531545 4.866843 32 H 2.092486 2.143154 6.809890 10.745516 1.076927 33 H 3.226183 2.143894 6.093656 12.474165 3.137061 34 H 3.386236 5.292496 2.029902 8.173752 4.614625 35 H 5.083470 5.901749 3.315725 10.920561 6.032922 36 H 7.280721 8.951987 3.338923 7.695927 8.526010 37 H 7.417329 9.360948 4.060848 5.622468 8.649493 38 H 8.652888 10.755659 5.819697 3.476952 9.817786 39 H 7.105083 9.360062 4.870883 3.484915 8.220626 40 H 5.547917 7.728978 2.501249 5.639041 6.798040 41 H 3.997195 4.827241 4.948767 10.816053 4.534230 42 H 6.587771 5.791717 8.259893 14.972125 6.464709 43 H 6.157777 5.301244 7.411720 14.657551 6.201994 44 H 3.273982 3.914144 3.771797 10.651455 4.104318 45 H 2.579395 4.189952 2.672809 8.938204 3.785606 46 H 5.611712 7.032358 2.938114 9.551437 6.684055 47 H 6.658599 7.847832 3.447491 10.482999 7.723557 48 H 5.917145 6.798890 4.142332 11.246188 6.789011 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547132 0.000000 14 C 4.702703 2.531727 1.561679 0.000000 15 C 5.857272 3.896300 2.547964 1.528993 0.000000 16 C 5.373630 2.892307 2.506855 1.498937 2.477774 17 C 7.071937 4.645339 4.779254 3.903469 4.685972 18 C 6.696434 4.258341 4.247308 3.658531 4.333347 19 C 10.704247 8.841607 8.905055 8.891499 9.204090 20 C 7.523769 5.235915 5.261356 4.916234 5.447548 21 C 8.466699 6.264496 6.496417 6.126554 6.741820 22 C 9.421378 7.344405 7.562098 7.319316 7.844908 23 C 9.536807 7.549545 7.604732 7.516077 7.880256 24 C 8.707882 6.719734 6.581228 6.570253 6.810129 25 C 7.670274 5.523543 5.328718 5.212406 5.507999 26 C 3.259593 2.525762 1.516947 2.515473 3.006573 27 C 3.943418 3.625349 2.523350 3.559703 3.579297 28 C 4.531426 4.763602 3.792511 4.700384 4.584068 29 C 4.582502 5.102001 4.331937 5.070116 5.086046 30 C 3.997512 4.386579 3.831889 4.401464 4.703010 31 C 3.290441 3.087008 2.547868 3.127862 3.706353 32 H 3.117407 4.442468 5.132785 6.640827 7.573789 33 H 1.077581 2.830805 3.658679 4.710730 5.873551 34 H 4.603846 2.599568 1.920296 2.527237 3.068575 35 H 4.668586 2.762350 2.159361 1.090497 2.156212 36 H 7.948911 5.591280 5.831116 4.937209 5.689531 37 H 8.607091 6.406950 6.778239 6.291644 7.028666 38 H 10.224507 8.199140 8.518524 8.249811 8.826499 39 H 9.038630 7.190289 6.928517 7.044337 7.142381 40 H 7.165365 5.052499 4.618463 4.582893 4.722893 41 H 4.418950 3.873269 2.715411 3.788725 3.673370 42 H 5.406019 6.148921 5.411201 6.114232 6.043620 43 H 4.481815 5.046264 4.675635 5.087272 5.452004 44 H 2.665270 1.087374 2.178347 2.673547 4.141053 45 H 3.283887 1.087797 2.157248 2.833816 4.199330 46 H 6.142465 4.161620 2.760317 2.154089 1.087939 47 H 6.760141 4.691456 3.500070 2.167305 1.088796 48 H 5.807265 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022226 2.496052 3.710362 1.397613 22 C 5.960955 4.396480 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751823 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712920 1.397101 26 C 3.835457 6.193563 5.732101 10.294077 6.750921 27 C 4.835449 7.200597 6.552173 10.588693 7.394059 28 C 6.077624 8.476378 7.895289 11.935724 8.770108 29 C 6.520183 8.906959 8.515514 12.945049 9.535683 30 C 5.821422 8.120841 7.908252 12.713388 9.053194 31 C 4.491695 6.768299 6.556203 11.450777 7.717604 32 H 7.019738 8.422502 7.637420 9.956739 7.914755 33 H 5.498906 7.237820 7.041696 11.446351 8.022497 34 H 2.529530 4.276047 3.264171 7.120492 3.851957 35 H 2.116087 4.252485 4.323018 9.779631 5.689176 36 H 3.481332 1.075996 2.203986 6.591133 2.927952 37 H 4.814709 2.731861 2.718729 4.574225 2.152967 38 H 6.848463 5.060188 4.636394 2.663075 3.397058 39 H 6.161831 5.866958 4.619032 2.666451 3.396344 40 H 3.756428 4.016535 2.671388 4.586374 2.141197 41 H 4.860436 7.124761 6.299129 9.863632 6.960394 42 H 7.577934 9.966662 9.588028 13.970049 10.605077 43 H 6.461998 8.660902 8.591090 13.577653 9.806502 44 H 3.060616 4.679182 4.609131 9.551262 5.750781 45 H 2.612803 3.914402 3.434875 7.857977 4.297226 46 H 2.746478 4.795078 4.156556 8.493028 5.033094 47 H 2.700462 4.527333 4.398593 9.380602 5.563016 48 H 3.426835 5.714409 5.382095 10.168022 6.486029 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006728 9.053893 9.029216 7.937258 6.724683 27 C 8.714709 9.636479 9.416524 8.208715 7.112198 28 C 10.091523 11.018857 10.782770 9.556893 8.479007 29 C 10.813091 11.837590 11.731426 10.566275 9.411063 30 C 10.258631 11.376342 11.430808 10.364245 9.128762 31 C 8.899558 10.035880 10.144041 9.126344 7.864609 32 H 8.766262 9.322871 9.097490 8.272112 7.647433 33 H 8.957885 10.007939 10.220185 9.410054 8.289012 34 H 5.171751 6.047493 5.879179 4.757087 3.587596 35 H 6.790270 8.055139 8.380813 7.520630 6.149028 36 H 2.920023 4.238644 5.259849 5.269692 4.275328 37 H 1.081306 2.128751 3.380929 3.860036 3.390232 38 H 2.142268 1.080353 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142608 40 H 3.382827 3.860287 3.387271 2.139819 1.079924 41 H 8.304951 9.114524 8.760844 7.496312 6.497340 42 H 11.888742 12.904888 12.773583 11.589030 10.452531 43 H 10.959304 12.127321 12.268060 11.252478 9.987163 44 H 6.678124 7.855378 8.218774 7.485573 6.241759 45 H 5.251074 6.310041 6.565187 5.828735 4.665893 46 H 6.391707 7.365639 7.231953 6.067417 4.845312 47 H 6.770586 7.910649 8.043904 7.063559 5.760966 48 H 7.795474 8.883888 8.868143 7.746147 6.474187 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219391 5.217172 5.837676 6.421888 6.417037 33 H 3.299359 4.156649 4.572560 4.310213 3.475511 34 H 3.183460 3.589355 4.971579 5.853324 5.616079 35 H 2.703268 3.936448 4.873792 4.939441 4.025439 36 H 7.237589 8.269575 9.538237 9.933415 9.099133 37 H 8.289519 9.135579 10.493414 11.097902 10.419967 38 H 10.022320 10.652048 12.034736 12.820205 12.310173 39 H 8.176282 8.266908 9.568591 10.673188 10.610418 40 H 5.921093 6.188394 7.535810 8.523237 8.337639 41 H 2.139500 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393713 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875981 4.168976 5.145562 5.204560 4.236078 45 H 3.446105 4.434940 5.672223 6.126193 5.453391 46 H 3.356482 3.618679 4.725466 5.487677 5.321956 47 H 3.999976 4.622966 5.535497 5.919132 5.450316 48 H 2.664986 3.048439 3.806711 4.220469 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842000 0.000000 33 H 2.878348 4.148059 0.000000 34 H 4.418748 5.252818 5.157683 0.000000 35 H 2.790452 7.032577 4.431215 3.528523 0.000000 36 H 7.750787 9.266436 8.091056 5.310272 5.194023 37 H 9.043804 9.166947 9.002323 5.702577 6.803444 38 H 10.955903 10.101589 10.795761 7.067908 8.924628 39 H 9.443323 8.329692 9.800495 5.026507 8.055896 40 H 7.130432 7.186640 7.784734 2.795158 5.600134 41 H 3.357011 5.088589 4.841920 3.145998 4.416493 42 H 3.376704 7.120383 5.082409 6.901674 5.937985 43 H 2.127786 7.110558 3.742440 6.533516 4.513869 44 H 2.948582 5.147011 2.581320 3.520625 2.464783 45 H 4.132133 4.646105 3.732568 2.361631 3.245276 46 H 4.347503 7.416416 6.336816 2.607528 3.053049 47 H 4.501464 8.586349 6.693997 3.903182 2.518045 48 H 3.199101 7.636102 5.733034 3.698608 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297286 0.000000 38 H 4.700325 2.456136 0.000000 39 H 6.281172 4.940366 4.283844 0.000000 40 H 4.740903 4.280255 4.940612 2.472530 0.000000 41 H 8.198214 8.838717 10.154488 7.450099 5.522660 42 H 10.988252 12.176662 13.892007 11.657935 9.545071 43 H 9.585851 11.034347 13.026407 11.553232 9.242449 44 H 5.546359 6.652836 8.645538 8.045766 5.849762 45 H 4.817994 5.401908 7.141790 6.379143 4.346088 46 H 5.810453 6.836010 8.392494 6.285640 3.953953 47 H 5.427312 6.972948 8.846549 7.466425 5.083503 48 H 6.717017 8.086100 9.876459 7.999776 5.623587 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940527 2.521895 0.000000 44 H 4.625735 6.213785 4.689132 0.000000 45 H 4.473066 7.183196 6.118078 1.769820 0.000000 46 H 3.387635 6.440857 6.183996 4.647813 4.310888 47 H 4.739944 6.824276 6.074687 4.784555 4.893274 48 H 3.332813 5.111114 4.706331 4.428246 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114110179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716084330 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000210 -0.000014 -0.000003 Rot= 1.000000 0.000000 0.000003 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000193 -0.000001567 -0.000001941 2 9 0.000000427 -0.000000608 -0.000000758 3 9 0.000002417 0.000001607 0.000001011 4 8 0.000000401 0.000000334 0.000000818 5 7 -0.000000732 0.000000197 0.000000984 6 7 -0.000001034 0.000001185 0.000001066 7 7 -0.000001130 0.000001080 0.000001492 8 7 -0.000000198 -0.000000162 -0.000000939 9 7 -0.000001370 0.000000405 0.000000776 10 6 -0.000001502 0.000001006 0.000002109 11 6 -0.000001327 0.000000484 0.000000963 12 6 -0.000000805 0.000000002 -0.000000025 13 6 0.000000165 0.000000037 0.000000007 14 6 0.000000424 -0.000000675 -0.000000352 15 6 0.000001684 -0.000000463 -0.000000974 16 6 0.000000185 -0.000000752 -0.000001063 17 6 -0.000000657 -0.000001429 -0.000001841 18 6 -0.000000322 -0.000001104 -0.000000278 19 6 -0.000000939 0.000000395 0.000000846 20 6 -0.000000383 -0.000000607 -0.000000857 21 6 -0.000001368 -0.000000840 -0.000000705 22 6 -0.000001281 -0.000000724 -0.000000063 23 6 -0.000000907 -0.000000227 0.000000116 24 6 -0.000000488 0.000000394 0.000000292 25 6 -0.000000221 -0.000000095 0.000000295 26 6 0.000000498 0.000000403 -0.000000065 27 6 0.000001362 0.000001013 0.000000675 28 6 0.000002063 0.000001193 0.000000697 29 6 0.000001353 0.000000881 0.000000448 30 6 0.000001197 0.000000015 0.000000208 31 6 0.000000626 0.000000092 -0.000000328 32 1 -0.000001462 0.000001790 0.000002436 33 1 -0.000001330 0.000000206 0.000000443 34 1 0.000000454 0.000000417 -0.000000070 35 1 0.000000563 -0.000000950 -0.000001150 36 1 -0.000001176 -0.000001940 -0.000001538 37 1 -0.000001875 -0.000001334 -0.000000856 38 1 -0.000001974 -0.000000932 -0.000000159 39 1 0.000000204 0.000000722 0.000000794 40 1 0.000000382 0.000000273 0.000000083 41 1 0.000001673 0.000001111 0.000000845 42 1 0.000002055 0.000001085 0.000000288 43 1 0.000000894 0.000000000 -0.000000452 44 1 -0.000001038 -0.000000624 -0.000000332 45 1 -0.000001014 -0.000000191 0.000000207 46 1 0.000001858 -0.000000060 -0.000000588 47 1 0.000001859 -0.000000868 -0.000001561 48 1 0.000001982 -0.000000176 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000114 Search for a local minimum. Step number 144 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= -1.14D-09 DEPred=-1.14D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.46D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00214 0.00307 0.00329 0.00428 0.00734 Eigenvalues --- 0.00784 0.00877 0.01161 0.01431 0.01526 Eigenvalues --- 0.01600 0.01776 0.01918 0.01968 0.02054 Eigenvalues --- 0.02101 0.02115 0.02141 0.02166 0.02184 Eigenvalues --- 0.02215 0.02221 0.02242 0.02288 0.02337 Eigenvalues --- 0.02348 0.02401 0.02481 0.02681 0.02734 Eigenvalues --- 0.02819 0.03481 0.03956 0.04494 0.04591 Eigenvalues --- 0.04708 0.05030 0.05214 0.05508 0.05569 Eigenvalues --- 0.05667 0.05823 0.05970 0.06479 0.06642 Eigenvalues --- 0.08114 0.08260 0.09086 0.10192 0.11906 Eigenvalues --- 0.13085 0.13744 0.14149 0.14440 0.14769 Eigenvalues --- 0.14968 0.15010 0.15357 0.15600 0.15764 Eigenvalues --- 0.15857 0.15962 0.16162 0.16452 0.17186 Eigenvalues --- 0.18201 0.18500 0.19888 0.20396 0.20526 Eigenvalues --- 0.21313 0.21893 0.22040 0.22280 0.22436 Eigenvalues --- 0.23174 0.23595 0.23720 0.23838 0.24568 Eigenvalues --- 0.24934 0.25149 0.25747 0.26957 0.28169 Eigenvalues --- 0.28541 0.28955 0.29703 0.30414 0.32616 Eigenvalues --- 0.33506 0.33813 0.35681 0.36206 0.36643 Eigenvalues --- 0.37455 0.37729 0.38637 0.40323 0.42798 Eigenvalues --- 0.43578 0.44414 0.44600 0.45085 0.45628 Eigenvalues --- 0.46265 0.46802 0.46885 0.47884 0.48319 Eigenvalues --- 0.48473 0.49026 0.49145 0.49777 0.49824 Eigenvalues --- 0.50851 0.51012 0.51876 0.52543 0.53105 Eigenvalues --- 0.54576 0.56308 0.57391 0.57856 0.60256 Eigenvalues --- 0.60726 0.61876 0.62203 0.62915 0.63608 Eigenvalues --- 0.64745 0.65157 0.66369 0.67016 0.69153 Eigenvalues --- 0.73393 0.76218 1.35181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-9.57541765D-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: 0.95978 0.04022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 -0.00000 0.00000 -0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 0.00000 2.95115 R22 2.86661 -0.00000 -0.00000 0.00000 -0.00000 2.86661 R23 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.702533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064255 6.675679 2 9 0 -1.752082 11.004202 3.035856 3 9 0 2.296315 9.258786 -0.100033 4 8 0 1.182298 8.323102 4.443767 5 7 0 1.088874 11.261549 5.002155 6 7 0 2.345388 11.047026 5.440331 7 7 0 2.230176 12.965973 4.247752 8 7 0 -0.469177 7.321270 6.504812 9 7 0 3.560772 4.031865 12.060183 10 6 0 2.985823 12.095763 4.963084 11 6 0 1.043365 12.403346 4.290508 12 6 0 0.041211 10.303143 5.229384 13 6 0 0.060703 9.131443 4.219259 14 6 0 -1.251241 8.299386 4.378405 15 6 0 -1.236369 7.070978 3.468123 16 6 0 -1.416648 7.872527 5.805725 17 6 0 -2.172767 7.350925 8.051043 18 6 0 -0.872587 7.022497 7.785898 19 6 0 2.813048 4.542576 11.337330 20 6 0 0.073905 6.393683 8.712181 21 6 0 -0.174369 6.353302 10.086973 22 6 0 0.717533 5.746417 10.949451 23 6 0 1.888253 5.170113 10.448216 24 6 0 2.150205 5.213606 9.076949 25 6 0 1.249512 5.820121 8.221402 26 6 0 0.169081 9.642182 2.794995 27 6 0 1.207093 9.216997 1.972980 28 6 0 1.289288 9.684018 0.674068 29 6 0 0.369479 10.570375 0.144973 30 6 0 -0.666692 11.007046 0.957913 31 6 0 -0.744664 10.537905 2.253330 32 1 0 4.037242 12.242222 5.144302 33 1 0 0.133754 12.770103 3.844103 34 1 0 1.064419 7.914938 5.314799 35 1 0 -2.087818 8.945209 4.109639 36 1 0 -2.732579 7.191854 8.956071 37 1 0 -1.064075 6.817139 10.490090 38 1 0 0.522141 5.721114 12.011688 39 1 0 3.056768 4.769718 8.691774 40 1 0 1.444462 5.849727 7.159633 41 1 0 1.945715 8.532839 2.358651 42 1 0 0.472464 10.911538 -0.874149 43 1 0 -1.409203 11.707138 0.604466 44 1 0 -0.910990 10.826163 5.183068 45 1 0 0.174145 9.901054 6.231360 46 1 0 -0.369859 6.454996 3.699074 47 1 0 -2.138627 6.478000 3.608784 48 1 0 -1.178043 7.372884 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664165 4.216764 4.771022 0.000000 5 N 5.382787 3.464619 5.612601 2.992491 0.000000 6 N 6.163568 4.751062 5.822013 3.125009 1.347904 7 N 7.502779 4.601697 5.714091 4.763688 2.185579 8 N 2.552343 5.219530 7.417944 2.824703 4.495698 9 N 9.330555 12.580873 13.296256 9.059893 10.401653 10 C 7.340833 5.230053 5.844570 4.213711 2.072645 11 C 6.332956 3.368424 5.543915 4.085485 1.346184 12 C 3.972977 2.918724 5.880379 2.416575 1.437975 13 C 3.996033 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749579 3.990371 5.477052 2.893034 5.031987 16 C 1.734580 4.194291 7.112368 2.968580 4.290552 17 C 1.713660 6.218964 9.489608 5.021357 5.935234 18 C 2.539399 6.260223 8.788108 4.133276 5.437474 19 C 8.174918 11.467672 12.382363 8.029504 9.394245 20 C 3.976433 7.537359 9.529063 4.813581 6.204078 21 C 4.692614 8.592921 10.877555 6.129146 7.179279 22 C 6.063022 9.816735 11.701299 7.012791 8.119416 23 C 6.751545 10.110970 11.320305 6.818587 8.210006 24 C 6.280716 9.233290 10.030046 5.663231 7.369396 25 C 4.968436 7.923014 9.064574 4.532103 6.324437 26 C 5.196108 2.367273 3.612935 2.342014 2.887893 27 C 6.352440 3.616700 2.342122 2.627632 3.656510 28 C 7.499001 4.070732 1.339461 4.009260 4.610976 29 C 7.723534 3.611985 2.343712 4.918388 4.958575 30 C 6.809030 2.344339 3.599315 4.772159 4.416183 31 C 5.508463 1.358186 4.052408 3.662861 3.382538 32 H 8.245923 6.284466 6.279711 4.899078 3.110434 33 H 6.276690 2.707036 5.706332 4.608130 2.128161 34 H 4.198877 4.761282 5.713484 0.969119 3.361273 35 H 2.833448 2.346312 6.086073 3.345492 4.031549 36 H 2.447652 7.109453 10.562907 6.080039 6.841007 37 H 4.415205 8.577322 11.375613 6.623605 7.382778 38 H 6.760813 10.660613 12.741923 8.029918 8.952718 39 H 7.103611 9.694495 9.900802 5.846857 7.722032 40 H 4.904708 7.334306 8.065364 3.682695 5.836864 41 H 6.510432 4.498882 2.587479 2.230359 3.894631 42 H 8.747238 4.499481 2.580169 5.956852 5.918903 43 H 7.236549 2.554084 4.496844 5.736533 5.077263 44 H 3.719153 2.312931 6.376098 3.345704 2.054689 45 H 3.612808 3.890827 6.708401 2.588782 2.049054 46 H 4.228099 4.800590 5.422447 2.540389 5.189304 47 H 3.536859 4.578664 6.415357 3.889747 5.936378 48 H 4.640889 3.726990 4.690214 3.248679 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789171 6.651579 0.000000 9 N 9.721733 11.942481 7.610704 0.000000 10 C 1.318245 1.356454 6.091776 10.757594 0.000000 11 C 2.203851 1.314115 5.746166 11.695592 2.078487 12 C 2.430451 3.584108 3.283105 9.918470 3.457621 13 C 3.221842 4.405797 2.963318 9.986805 4.230461 14 C 4.648974 5.823605 2.467781 10.018829 5.719007 15 C 5.703293 6.883003 3.142087 10.299139 6.731291 16 C 4.935978 6.455215 1.300119 8.868125 6.158532 17 C 6.394584 8.085771 2.300854 7.743567 7.658983 18 C 5.661616 7.580932 1.375931 6.846025 6.970914 19 C 8.792109 11.025220 6.468954 1.158634 9.884913 20 C 6.125214 8.232596 2.455165 5.380106 7.419482 21 C 7.069053 9.143619 3.722331 4.820156 8.319670 22 C 7.816443 9.966085 4.862433 3.501061 9.016425 23 C 7.734727 9.966850 5.073005 2.586768 8.902582 24 C 6.876909 9.133824 4.233119 3.505124 8.061403 25 C 6.021283 8.234975 2.855524 4.824523 7.281147 26 C 3.702391 4.172074 4.422302 11.350019 4.319109 27 C 4.082553 4.502900 5.190488 11.583482 4.515738 28 C 5.068570 4.942440 6.532408 12.913175 5.204844 29 C 5.672057 5.102341 7.190799 13.960971 5.690892 30 C 5.400582 4.801279 6.662736 13.776248 5.528794 31 C 4.468176 4.326998 5.338327 12.531548 4.866849 32 H 2.092486 2.143153 6.809888 10.745529 1.076927 33 H 3.226183 2.143894 6.093659 12.474182 3.137061 34 H 3.386240 5.292498 2.029899 8.173753 4.614628 35 H 5.083472 5.901753 3.315726 10.920562 6.032926 36 H 7.280696 8.951964 3.338923 7.695928 8.525983 37 H 7.417308 9.360932 4.060848 5.622468 8.649471 38 H 8.652879 10.755653 5.819698 3.476951 9.817775 39 H 7.105107 9.360084 4.870883 3.484914 8.220650 40 H 5.547936 7.728995 2.501248 5.639041 6.798058 41 H 3.997202 4.827246 4.948763 10.816048 4.534239 42 H 6.587781 5.791729 8.259890 14.972124 6.464723 43 H 6.157783 5.301253 7.411719 14.657555 6.202002 44 H 3.273982 3.914144 3.771801 10.651472 4.104318 45 H 2.579394 4.189952 2.672812 8.938221 3.785605 46 H 5.611709 7.032357 2.938105 9.551417 6.684053 47 H 6.658600 7.847835 3.447484 10.482980 7.723559 48 H 5.917148 6.798895 4.142326 11.246173 6.789015 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417024 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498937 2.477774 17 C 7.071922 4.645325 4.779247 3.903468 4.685976 18 C 6.696429 4.258337 4.247305 3.658530 4.333344 19 C 10.704260 8.841619 8.905057 8.891497 9.204076 20 C 7.523769 5.235917 5.261355 4.916232 5.447540 21 C 8.466694 6.264494 6.496414 6.126553 6.741816 22 C 9.421380 7.344408 7.562097 7.319315 7.844901 23 C 9.536816 7.549554 7.604734 7.516075 7.880244 24 C 8.707897 6.719747 6.581232 6.570251 6.810114 25 C 7.670286 5.523554 5.328721 5.212403 5.507986 26 C 3.259595 2.525762 1.516947 2.515473 3.006573 27 C 3.943420 3.625349 2.523350 3.559702 3.579295 28 C 4.531431 4.763603 3.792511 4.700383 4.584066 29 C 4.582507 5.102001 4.331937 5.070115 5.086045 30 C 3.997516 4.386579 3.831888 4.401464 4.703012 31 C 3.290443 3.087007 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132789 6.640829 7.573792 33 H 1.077581 2.830805 3.658678 4.710732 5.873553 34 H 4.603849 2.599572 1.920296 2.527235 3.068568 35 H 4.668590 2.762350 2.159361 1.090497 2.156212 36 H 7.948892 5.591264 5.831108 4.937208 5.689537 37 H 8.607080 6.406942 6.778234 6.291644 7.028666 38 H 10.224506 8.199142 8.518522 8.249811 8.826494 39 H 9.038651 7.190307 6.928524 7.044335 7.142364 40 H 7.165381 5.052513 4.618468 4.582889 4.722876 41 H 4.418952 3.873270 2.715411 3.788724 3.673367 42 H 5.406025 6.148922 5.411200 6.114230 6.043619 43 H 4.481819 5.046263 4.675635 5.087273 5.452007 44 H 2.665272 1.087374 2.178346 2.673548 4.141053 45 H 3.283887 1.087797 2.157248 2.833815 4.199328 46 H 6.142464 4.161618 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709606 3.022227 2.496052 3.710362 1.397613 22 C 5.960956 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428136 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712920 1.397101 26 C 3.835455 6.193557 5.732098 10.294078 6.750919 27 C 4.835447 7.200592 6.552169 10.588690 7.394055 28 C 6.077622 8.476373 7.895285 11.935720 8.770104 29 C 6.520180 8.906953 8.515510 12.945047 9.535680 30 C 5.821420 8.120836 7.908250 12.713389 9.053192 31 C 4.491694 6.768293 6.556201 11.450779 7.717603 32 H 7.019732 8.422478 7.637407 9.956746 7.914747 33 H 5.498905 7.237808 7.041693 11.446365 8.022499 34 H 2.529526 4.276039 3.264165 7.120492 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927953 37 H 4.814710 2.731863 2.718730 4.574225 2.152968 38 H 6.848464 5.060189 4.636395 2.663075 3.397058 39 H 6.161831 5.866958 4.619032 2.666451 3.396344 40 H 3.756426 4.016535 2.671388 4.586374 2.141196 41 H 4.860433 7.124755 6.299125 9.863627 6.960389 42 H 7.577931 9.966657 9.588025 13.970048 10.605074 43 H 6.461996 8.660897 8.591088 13.577656 9.806501 44 H 3.060614 4.679171 4.609130 9.551276 5.750786 45 H 2.612797 3.914383 3.434870 7.857991 4.297229 46 H 2.746477 4.795080 4.156552 8.493009 5.033084 47 H 2.700464 4.527342 4.398592 9.380585 5.563009 48 H 3.426835 5.714412 5.382093 10.168008 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006724 9.053891 9.029216 7.937259 6.724684 27 C 8.714704 9.636474 9.416521 8.208713 7.112197 28 C 10.091518 11.018852 10.782767 9.556891 8.479005 29 C 10.813087 11.837587 11.731425 10.566275 9.411062 30 C 10.258628 11.376341 11.430809 10.364246 9.128763 31 C 8.899556 10.035881 10.144043 9.126347 7.864611 32 H 8.766245 9.322859 9.097493 8.272126 7.647442 33 H 8.957884 10.007943 10.220196 9.410069 8.289023 34 H 5.171745 6.047488 5.879178 4.757089 3.587598 35 H 6.790272 8.055141 8.380815 7.520630 6.149028 36 H 2.920025 4.238646 5.259849 5.269692 4.275328 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142608 40 H 3.382827 3.860288 3.387271 2.139818 1.079924 41 H 8.304944 9.114517 8.760838 7.496309 6.497337 42 H 11.888738 12.904885 12.773581 11.589029 10.452530 43 H 10.959303 12.127321 12.268062 11.252481 9.987165 44 H 6.678127 7.855386 8.218787 7.485588 6.241771 45 H 5.251072 6.310045 6.565199 5.828753 4.665908 46 H 6.391698 7.365628 7.231937 6.067397 4.845295 47 H 6.770582 7.910641 8.043889 7.063540 5.760948 48 H 7.795469 8.883881 8.868131 7.746132 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219399 5.217185 5.837692 6.421904 6.417048 33 H 3.299358 4.156647 4.572560 4.310213 3.475511 34 H 3.183460 3.589355 4.971579 5.853323 5.616078 35 H 2.703267 3.936447 4.873790 4.939438 4.025438 36 H 7.237582 8.269569 9.538232 9.933409 9.099127 37 H 8.289514 9.135572 10.493407 11.097897 10.419964 38 H 10.022318 10.652042 12.034730 12.820201 12.310172 39 H 8.176285 8.266908 9.568591 10.673188 10.610420 40 H 5.921096 6.188394 7.535809 8.523237 8.337640 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399035 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168975 5.145561 5.204559 4.236075 45 H 3.446106 4.434942 5.672225 6.126194 5.453390 46 H 3.356482 3.618677 4.725464 5.487677 5.321958 47 H 3.999977 4.622964 5.535495 5.919132 5.450319 48 H 2.664987 3.048437 3.806709 4.220469 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842007 0.000000 33 H 2.878348 4.148059 0.000000 34 H 4.418748 5.252822 5.157684 0.000000 35 H 2.790452 7.032580 4.431219 3.528522 0.000000 36 H 7.750781 9.266406 8.091040 5.310264 5.194023 37 H 9.043801 9.166919 9.002317 5.702568 6.803447 38 H 10.955903 10.101573 10.795764 7.067902 8.924632 39 H 9.443327 8.329718 9.800514 5.026512 8.055896 40 H 7.130435 7.186659 7.784748 2.795164 5.600132 41 H 3.357011 5.088601 4.841919 3.145997 4.416491 42 H 3.376704 7.120402 5.082410 6.901674 5.937982 43 H 2.127786 7.110569 3.742441 6.533516 4.513868 44 H 2.948579 5.147012 2.581321 3.520629 2.464784 45 H 4.132132 4.646104 3.732568 2.361636 3.245276 46 H 4.347505 7.416415 6.336815 2.607518 3.053049 47 H 4.501468 8.586351 6.694001 3.903175 2.518047 48 H 3.199105 7.636108 5.733036 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297288 0.000000 38 H 4.700326 2.456137 0.000000 39 H 6.281173 4.940366 4.283844 0.000000 40 H 4.740903 4.280255 4.940612 2.472530 0.000000 41 H 8.198208 8.838708 10.154481 7.450098 5.522660 42 H 10.988247 12.176657 13.892003 11.657935 9.545070 43 H 9.585845 11.034345 13.026407 11.553235 9.242451 44 H 5.546345 6.652834 8.645545 8.045785 5.849776 45 H 4.817973 5.401898 7.141792 6.379166 4.346107 46 H 5.810458 6.836006 8.392484 6.285618 3.953932 47 H 5.427323 6.972951 8.846544 7.466400 5.083481 48 H 6.717022 8.086099 9.876453 7.999758 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213784 4.689129 0.000000 45 H 4.473069 7.183197 6.118077 1.769820 0.000000 46 H 3.387632 6.440857 6.183998 4.647812 4.310884 47 H 4.739941 6.824276 6.074691 4.784557 4.893272 48 H 3.332809 5.111113 4.706335 4.428246 4.766201 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117288707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719262809 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000017 0.000006 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000416 -0.000001676 -0.000001609 2 9 -0.000000018 -0.000000543 -0.000000646 3 9 0.000002365 0.000001731 0.000001097 4 8 0.000000543 0.000000549 0.000000411 5 7 -0.000000703 0.000000385 0.000000839 6 7 -0.000001424 0.000001075 0.000001170 7 7 -0.000001329 0.000001357 0.000001442 8 7 0.000000109 -0.000000537 -0.000000602 9 7 -0.000001237 0.000000504 0.000000868 10 6 -0.000001264 0.000000913 0.000002121 11 6 -0.000001446 0.000000098 0.000001062 12 6 -0.000000574 0.000000060 0.000000152 13 6 0.000000361 0.000000069 -0.000000038 14 6 0.000000686 -0.000000575 -0.000000830 15 6 0.000001646 -0.000000406 -0.000000983 16 6 0.000000118 -0.000000798 -0.000000985 17 6 -0.000000746 -0.000001533 -0.000001466 18 6 -0.000000566 -0.000000844 -0.000000737 19 6 -0.000000982 0.000000125 0.000000823 20 6 -0.000000732 -0.000000583 -0.000000355 21 6 -0.000001217 -0.000000926 -0.000000569 22 6 -0.000001562 -0.000000582 -0.000000307 23 6 -0.000001030 0.000000002 0.000000274 24 6 -0.000000224 0.000000271 0.000000368 25 6 -0.000000206 0.000000008 -0.000000041 26 6 0.000000926 0.000000217 0.000000094 27 6 0.000001375 0.000000944 0.000000527 28 6 0.000001846 0.000001135 0.000000713 29 6 0.000001739 0.000000749 0.000000313 30 6 0.000001102 0.000000237 -0.000000162 31 6 0.000000728 -0.000000016 -0.000000193 32 1 -0.000001400 0.000001789 0.000002367 33 1 -0.000001201 0.000000239 0.000000478 34 1 0.000000359 0.000000382 0.000000208 35 1 0.000000420 -0.000000883 -0.000001124 36 1 -0.000001107 -0.000001921 -0.000001734 37 1 -0.000001713 -0.000001402 -0.000000955 38 1 -0.000001951 -0.000000909 -0.000000289 39 1 0.000000192 0.000000697 0.000000749 40 1 0.000000390 0.000000242 0.000000078 41 1 0.000001514 0.000001206 0.000000791 42 1 0.000002048 0.000001037 0.000000381 43 1 0.000000893 0.000000001 -0.000000418 44 1 -0.000000952 -0.000000549 -0.000000274 45 1 -0.000001020 -0.000000198 0.000000098 46 1 0.000001849 -0.000000074 -0.000000637 47 1 0.000001798 -0.000000855 -0.000001517 48 1 0.000002016 -0.000000211 -0.000000954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000050 Search for a local minimum. Step number 145 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 50 53 54 55 56 57 58 59 60 61 62 64 65 67 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 91 93 94 95 96 97 98 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 120 122 123 124 125 126 127 128 129 131 132 134 135 136 137 138 139 140 141 142 143 144 145 DE= -3.41D-11 DEPred=-8.70D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00002 0.00151 0.00173 0.00308 0.00401 Eigenvalues --- 0.00674 0.00737 0.00954 0.00987 0.01260 Eigenvalues --- 0.01516 0.01583 0.01799 0.01895 0.01978 Eigenvalues --- 0.01995 0.02074 0.02111 0.02156 0.02165 Eigenvalues --- 0.02194 0.02210 0.02227 0.02235 0.02314 Eigenvalues --- 0.02326 0.02351 0.02383 0.02468 0.02702 Eigenvalues --- 0.02770 0.03023 0.03568 0.04168 0.04507 Eigenvalues --- 0.04640 0.04765 0.05078 0.05294 0.05525 Eigenvalues --- 0.05547 0.05665 0.05718 0.06330 0.06798 Eigenvalues --- 0.07923 0.08154 0.09274 0.09520 0.11552 Eigenvalues --- 0.12671 0.13526 0.13652 0.14270 0.14398 Eigenvalues --- 0.14664 0.15193 0.15364 0.15451 0.15759 Eigenvalues --- 0.15813 0.15980 0.16128 0.16357 0.16959 Eigenvalues --- 0.17511 0.18312 0.19214 0.19922 0.20717 Eigenvalues --- 0.20786 0.21594 0.22032 0.22211 0.22296 Eigenvalues --- 0.22575 0.22781 0.23390 0.23698 0.24405 Eigenvalues --- 0.24883 0.25113 0.25744 0.26108 0.27565 Eigenvalues --- 0.28291 0.28787 0.29140 0.30306 0.31242 Eigenvalues --- 0.31843 0.33474 0.34582 0.35703 0.36635 Eigenvalues --- 0.37136 0.38268 0.39886 0.41531 0.42026 Eigenvalues --- 0.43310 0.44497 0.44634 0.45486 0.45860 Eigenvalues --- 0.46154 0.46545 0.47060 0.47496 0.48060 Eigenvalues --- 0.48355 0.48817 0.49102 0.49435 0.49913 Eigenvalues --- 0.50275 0.50817 0.50952 0.52082 0.53566 Eigenvalues --- 0.54063 0.56479 0.57483 0.59764 0.60617 Eigenvalues --- 0.60835 0.61630 0.62349 0.62890 0.64451 Eigenvalues --- 0.64754 0.64823 0.66775 0.68041 0.72704 Eigenvalues --- 0.73580 0.76296 1.34681 Eigenvalue 1 is 2.45D-05 Eigenvector: D5 D36 D33 D38 D37 1 -0.24856 0.24517 0.23016 0.20901 0.19733 D6 D35 D34 D30 D7 1 -0.19474 0.19400 0.18232 0.17154 -0.16937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.30095060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83136 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63945 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61304 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00001 0.00001 1.92571 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 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0.01032 D29 3.14081 0.00000 0.00000 -0.00001 -0.00001 3.14080 D30 1.20656 -0.00000 0.00000 0.00001 0.00001 1.20657 D31 -2.96044 -0.00000 0.00000 0.00001 0.00001 -2.96043 D32 -0.85144 -0.00000 0.00000 0.00001 0.00001 -0.85143 D33 -2.96093 0.00000 0.00000 0.00002 0.00002 -2.96091 D34 -0.84474 -0.00000 0.00000 0.00002 0.00002 -0.84472 D35 1.26426 0.00000 0.00000 0.00002 0.00002 1.26428 D36 -0.87818 -0.00000 0.00000 0.00002 0.00002 -0.87816 D37 1.23801 -0.00000 0.00000 0.00002 0.00002 1.23803 D38 -2.93618 -0.00000 0.00000 0.00002 0.00002 -2.93616 D39 -0.96035 0.00000 0.00000 -0.00001 -0.00001 -0.96036 D40 1.16495 0.00000 0.00000 -0.00001 -0.00001 1.16494 D41 -3.05618 0.00000 0.00000 -0.00001 -0.00001 -3.05618 D42 -3.07239 0.00000 0.00000 -0.00000 -0.00000 -3.07240 D43 -0.94709 0.00000 0.00000 -0.00000 -0.00000 -0.94709 D44 1.11497 0.00000 0.00000 -0.00000 -0.00000 1.11497 D45 1.08631 -0.00000 0.00000 -0.00001 -0.00001 1.08630 D46 -3.07157 -0.00000 0.00000 -0.00001 -0.00001 -3.07158 D47 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-0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01707 D103 -0.00496 -0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 0.00001 0.00001 0.03259 D106 -3.13462 0.00000 0.00000 0.00001 0.00001 -3.13461 D107 -3.11112 -0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00001 -0.00001 0.01226 D112 -3.13192 -0.00000 0.00000 -0.00001 -0.00001 -3.13192 D113 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 0.00001 0.00001 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00001 0.00001 3.13926 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.096176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904995 8.064255 6.675678 2 9 0 -1.752070 11.004213 3.035845 3 9 0 2.296316 9.258750 -0.100028 4 8 0 1.182305 8.323121 4.443784 5 7 0 1.088865 11.261573 5.002151 6 7 0 2.345387 11.047054 5.440304 7 7 0 2.230146 12.966009 4.247742 8 7 0 -0.469167 7.321287 6.504824 9 7 0 3.560750 4.031798 12.060164 10 6 0 2.985811 12.095794 4.963053 11 6 0 1.043339 12.403371 4.290509 12 6 0 0.041213 10.303158 5.229390 13 6 0 0.060709 9.131458 4.219266 14 6 0 -1.251234 8.299397 4.378413 15 6 0 -1.236358 7.070991 3.468128 16 6 0 -1.416640 7.872539 5.805732 17 6 0 -2.172767 7.350922 8.051044 18 6 0 -0.872582 7.022504 7.785906 19 6 0 2.813032 4.542533 11.337324 20 6 0 0.073908 6.393684 8.712189 21 6 0 -0.174365 6.353300 10.086981 22 6 0 0.717531 5.746401 10.949455 23 6 0 1.888244 5.170087 10.448215 24 6 0 2.150197 5.213587 9.076950 25 6 0 1.249511 5.820115 8.221406 26 6 0 0.169090 9.642185 2.794997 27 6 0 1.207097 9.216988 1.972985 28 6 0 1.289290 9.683992 0.674069 29 6 0 0.369482 10.570342 0.144962 30 6 0 -0.666687 11.007026 0.957899 31 6 0 -0.744656 10.537903 2.253324 32 1 0 4.037233 12.242260 5.144255 33 1 0 0.133718 12.770126 3.844123 34 1 0 1.064435 7.914979 5.314826 35 1 0 -2.087811 8.945219 4.109646 36 1 0 -2.732588 7.191833 8.956065 37 1 0 -1.064064 6.817146 10.490102 38 1 0 0.522140 5.721093 12.011691 39 1 0 3.056756 4.769693 8.691773 40 1 0 1.444461 5.849726 7.159637 41 1 0 1.945717 8.532832 2.358660 42 1 0 0.472460 10.911489 -0.874166 43 1 0 -1.409200 11.707113 0.604444 44 1 0 -0.910992 10.826172 5.183092 45 1 0 0.174165 9.901067 6.231361 46 1 0 -0.369839 6.455019 3.699071 47 1 0 -2.138607 6.478002 3.608798 48 1 0 -1.178045 7.372901 2.423923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818815 0.000000 3 F 8.625001 5.410154 0.000000 4 O 4.664159 4.216765 4.771022 0.000000 5 N 5.382792 3.464608 5.612617 2.992491 0.000000 6 N 6.163582 4.751043 5.822003 3.124999 1.347903 7 N 7.502782 4.601671 5.714127 4.763697 2.185579 8 N 2.552342 5.219540 7.417933 2.824697 4.495702 9 N 9.330555 12.580897 13.296244 9.059895 10.401702 10 C 7.340844 5.230029 5.844571 4.213708 2.072645 11 C 6.332954 3.368403 5.543952 4.085492 1.346184 12 C 3.972981 2.918729 5.880389 2.416570 1.437975 13 C 3.996033 2.862493 4.865228 1.400640 2.491467 14 C 2.840361 3.060940 5.793263 2.434532 3.826173 15 C 3.749573 3.990371 5.477026 2.893037 5.031984 16 C 1.734578 4.194302 7.112357 2.968576 4.290554 17 C 1.713661 6.218983 9.489599 5.021355 5.935250 18 C 2.539400 6.260239 8.788098 4.133273 5.437488 19 C 8.174919 11.467695 12.382355 8.029508 9.394289 20 C 3.976436 7.537378 9.529054 4.813580 6.204101 21 C 4.692622 8.592943 10.877548 6.129145 7.179303 22 C 6.063028 9.816759 11.701292 7.012792 8.119448 23 C 6.751546 10.110991 11.320297 6.818590 8.210044 24 C 6.280715 9.233309 10.030036 5.663236 7.369433 25 C 4.968436 7.923030 9.064562 4.532106 6.324466 26 C 5.196109 2.367274 3.612932 2.342015 2.887895 27 C 6.352434 3.616699 2.342120 2.627634 3.656522 28 C 7.498993 4.070730 1.339461 4.009261 4.610991 29 C 7.723531 3.611984 2.343711 4.918390 4.958589 30 C 6.809033 2.344339 3.599314 4.772160 4.416190 31 C 5.508468 1.358186 4.052407 3.662861 3.382536 32 H 8.245939 6.284439 6.279699 4.899073 3.110436 33 H 6.276679 2.707020 5.706393 4.608143 2.128160 34 H 4.198878 4.761284 5.713483 0.969116 3.361258 35 H 2.833445 2.346322 6.086068 3.345492 4.031542 36 H 2.447653 7.109477 10.562899 6.080039 6.841032 37 H 4.415216 8.577344 11.375607 6.623600 7.382793 38 H 6.760820 10.660638 12.741917 8.029918 8.952750 39 H 7.103608 9.694512 9.900791 5.846864 7.722073 40 H 4.904704 7.334318 8.065348 3.682698 5.836890 41 H 6.510424 4.498882 2.587475 2.230363 3.894646 42 H 8.747233 4.499480 2.580171 5.956855 5.918920 43 H 7.236553 2.554083 4.496844 5.736535 5.077269 44 H 3.719146 2.312959 6.376126 3.345703 2.054688 45 H 3.612827 3.890840 6.708397 2.588762 2.049051 46 H 4.228102 4.800583 5.422402 2.540385 5.189296 47 H 3.536849 4.578676 6.415333 3.889746 5.936376 48 H 4.640878 3.726980 4.690196 3.248694 5.187284 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789181 6.651586 0.000000 9 N 9.721804 11.942553 7.610702 0.000000 10 C 1.318245 1.356456 6.091786 10.757676 0.000000 11 C 2.203849 1.314116 5.746167 11.695646 2.078489 12 C 2.430450 3.584109 3.283104 9.918497 3.457621 13 C 3.221831 4.405797 2.963319 9.986816 4.230453 14 C 4.648969 5.823602 2.467782 10.018827 5.719002 15 C 5.703284 6.882999 3.142093 10.299127 6.731282 16 C 4.935983 6.455217 1.300120 8.868124 6.158537 17 C 6.394613 8.085787 2.300854 7.743568 7.659010 18 C 5.661641 7.580949 1.375932 6.846023 6.970938 19 C 8.792174 11.025284 6.468954 1.158633 9.884986 20 C 6.125251 8.232625 2.455166 5.380103 7.419520 21 C 7.069094 9.143649 3.722333 4.820156 8.319712 22 C 7.816494 9.966128 4.862435 3.501061 9.016480 23 C 7.734785 9.966903 5.073006 2.586766 8.902645 24 C 6.876964 9.133876 4.233120 3.505118 8.061463 25 C 6.021326 8.235014 2.855526 4.824517 7.281192 26 C 3.702374 4.172077 4.422302 11.350027 4.319095 27 C 4.082542 4.502922 5.190482 11.583482 4.515734 28 C 5.068558 4.942468 6.532400 12.913171 5.204840 29 C 5.672046 5.102362 7.190795 13.960974 5.690886 30 C 5.400569 4.801283 6.662737 13.776260 5.528781 31 C 4.468159 4.326991 5.338329 12.531562 4.866831 32 H 2.092488 2.143154 6.809901 10.745628 1.076928 33 H 3.226182 2.143895 6.093656 12.474224 3.137063 34 H 3.386219 5.292491 2.029901 8.173755 4.614613 35 H 5.083464 5.901743 3.315726 10.920563 6.032916 36 H 7.280737 8.951991 3.338925 7.695932 8.526024 37 H 7.417340 9.360950 4.060850 5.622470 8.649502 38 H 8.652931 10.755696 5.819699 3.476956 9.817831 39 H 7.105164 9.360144 4.870885 3.484904 8.220715 40 H 5.547972 7.729031 2.501249 5.639034 6.798097 41 H 3.997197 4.827276 4.948755 10.816044 4.534243 42 H 6.587774 5.791757 8.259885 14.972126 6.464722 43 H 6.157771 5.301252 7.411721 14.657571 6.201989 44 H 3.273981 3.914145 3.771790 10.651484 4.104319 45 H 2.579392 4.189949 2.672811 8.938245 3.785603 46 H 5.611696 7.032350 2.938118 9.551409 6.684039 47 H 6.658593 7.847833 3.447481 10.482947 7.723553 48 H 5.917139 6.798893 4.142333 11.246168 6.789006 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417024 1.547130 0.000000 14 C 4.702701 2.531726 1.561680 0.000000 15 C 5.857269 3.896297 2.547962 1.528993 0.000000 16 C 5.373625 2.892303 2.506853 1.498935 2.477775 17 C 7.071931 4.645335 4.779252 3.903467 4.685973 18 C 6.696439 4.258343 4.247310 3.658531 4.333346 19 C 10.704307 8.841642 8.905069 8.891498 9.204069 20 C 7.523789 5.235929 5.261363 4.916235 5.447542 21 C 8.466715 6.264507 6.496422 6.126557 6.741819 22 C 9.421410 7.344426 7.562107 7.319319 7.844901 23 C 9.536855 7.549575 7.604745 7.516076 7.880240 24 C 8.707936 6.719767 6.581244 6.570252 6.810109 25 C 7.670314 5.523570 5.328730 5.212405 5.507984 26 C 3.259604 2.525769 1.516948 2.515473 3.006564 27 C 3.943446 3.625358 2.523351 3.559697 3.579278 28 C 4.531463 4.763614 3.792510 4.700375 4.584042 29 C 4.582537 5.102015 4.331937 5.070110 5.086021 30 C 3.997532 4.386592 3.831890 4.401462 4.702994 31 C 3.290444 3.087015 2.547868 3.127864 3.706345 32 H 3.117409 4.442470 5.132780 6.640825 7.573782 33 H 1.077581 2.830804 3.658684 4.710729 5.873552 34 H 4.603839 2.599554 1.920296 2.527245 3.068591 35 H 4.668579 2.762348 2.159361 1.090497 2.156211 36 H 7.948910 5.591281 5.831116 4.937207 5.689530 37 H 8.607090 6.406949 6.778239 6.291649 7.028672 38 H 10.224536 8.199159 8.518532 8.249815 8.826494 39 H 9.038695 7.190329 6.928535 7.044335 7.142357 40 H 7.165407 5.052526 4.618475 4.582889 4.722872 41 H 4.418982 3.873278 2.715412 3.788718 3.673350 42 H 5.406060 6.148938 5.411201 6.114223 6.043592 43 H 4.481830 5.046277 4.675636 5.087270 5.451989 44 H 2.665271 1.087373 2.178352 2.673549 4.141056 45 H 3.283885 1.087796 2.157243 2.833818 4.199328 46 H 6.142456 4.161611 2.760308 2.154087 1.087939 47 H 6.760142 4.691455 3.500070 2.167307 1.088797 48 H 5.807265 4.235993 2.801837 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222532 1.366982 0.000000 19 C 7.718651 6.598854 5.687404 0.000000 20 C 3.585560 2.530013 1.466035 4.221480 0.000000 21 C 4.709611 3.022235 2.496054 3.710360 1.397613 22 C 5.960960 4.396487 3.763634 2.447624 2.416316 23 C 6.306993 5.195602 4.259283 1.428136 2.793347 24 C 5.522067 4.930386 3.751822 2.449276 2.415917 25 C 4.142015 3.752916 2.477635 3.712917 1.397101 26 C 3.835455 6.193563 5.732101 10.294087 6.750925 27 C 4.835441 7.200590 6.552166 10.588692 7.394054 28 C 6.077614 8.476369 7.895280 11.935720 8.770101 29 C 6.520175 8.906954 8.515510 12.945052 9.535681 30 C 5.821420 8.120843 7.908255 12.713402 9.053200 31 C 4.491696 6.768302 6.556208 11.450793 7.717612 32 H 7.019740 8.422512 7.637438 9.956835 7.914792 33 H 5.498898 7.237806 7.041694 11.446400 8.022510 34 H 2.529530 4.276041 3.264167 7.120496 3.851955 35 H 2.116086 4.252485 4.323021 9.779634 5.689180 36 H 3.481333 1.075998 2.203989 6.591137 2.927958 37 H 4.814715 2.731875 2.718733 4.574223 2.152968 38 H 6.848468 5.060196 4.636397 2.663074 3.397058 39 H 6.161831 5.866957 4.619031 2.666448 3.396343 40 H 3.756426 4.016533 2.671387 4.586372 2.141197 41 H 4.860425 7.124750 6.299119 9.863626 6.960385 42 H 7.577925 9.966657 9.588023 13.970052 10.605075 43 H 6.461997 8.660906 8.591095 13.577671 9.806512 44 H 3.060606 4.679166 4.609123 9.551285 5.750783 45 H 2.612804 3.914406 3.434882 7.858013 4.297243 46 H 2.746484 4.795088 4.156563 8.493008 5.033093 47 H 2.700461 4.527329 4.398584 9.380559 5.562997 48 H 3.426835 5.714407 5.382095 10.168009 6.486027 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405168 1.397836 0.000000 24 C 2.778974 2.417167 1.396739 0.000000 25 C 2.406673 2.780411 2.406074 1.382414 0.000000 26 C 8.006732 9.053900 9.029225 7.937267 6.724689 27 C 8.714705 9.636476 9.416523 8.208714 7.112195 28 C 10.091517 11.018852 10.782765 9.556888 8.479000 29 C 10.813092 11.837593 11.731429 10.566276 9.411060 30 C 10.258640 11.376354 11.430820 10.364254 9.128768 31 C 8.899569 10.035895 10.144055 9.126357 7.864619 32 H 8.766296 9.322926 9.097570 8.272197 7.647496 33 H 8.957893 10.007962 10.220224 9.410098 8.289044 34 H 5.171744 6.047489 5.879182 4.757098 3.587606 35 H 6.790277 8.055146 8.380817 7.520632 6.149030 36 H 2.920037 4.238656 5.259853 5.269693 4.275330 37 H 1.081307 2.128751 3.380928 3.860035 3.390232 38 H 2.142268 1.080353 2.148093 3.394236 3.860716 39 H 3.859347 3.394563 2.147284 1.080395 2.142607 40 H 3.382828 3.860288 3.387270 2.139819 1.079924 41 H 8.304941 9.114516 8.760837 7.496307 6.497332 42 H 11.888743 12.904891 12.773584 11.589029 10.452527 43 H 10.959318 12.127338 12.268075 11.252491 9.987172 44 H 6.678124 7.855387 8.218792 7.485594 6.241773 45 H 5.251088 6.310064 6.565219 5.828769 4.665921 46 H 6.391710 7.365635 7.231939 6.067398 4.845298 47 H 6.770573 7.910627 8.043867 7.063518 5.760930 48 H 7.795475 8.883885 8.868133 7.746135 6.474179 26 27 28 29 30 26 C 0.000000 27 C 1.390666 0.000000 28 C 2.398944 1.382762 0.000000 29 C 2.815016 2.423805 1.382613 0.000000 30 C 2.436441 2.783110 2.378408 1.387517 0.000000 31 C 1.389479 2.373340 2.712959 2.384857 1.379957 32 H 5.219380 5.217173 5.837678 6.421887 6.417027 33 H 3.299384 4.156692 4.572616 4.310270 3.475552 34 H 3.183460 3.589356 4.971579 5.853324 5.616080 35 H 2.703270 3.936445 4.873786 4.939436 4.025438 36 H 7.237591 8.269569 9.538230 9.933413 9.099138 37 H 8.289520 9.135573 10.493407 11.097903 10.419976 38 H 10.022328 10.652045 12.034732 12.820209 12.310188 39 H 8.176292 8.266909 9.568587 10.673188 10.610427 40 H 5.921098 6.188389 7.535800 8.523231 8.337641 41 H 2.139499 1.078135 2.143342 3.396531 3.861143 42 H 3.894345 3.393713 2.137987 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160343 1.079990 44 H 2.876004 4.168999 5.145591 5.204595 4.236112 45 H 3.446106 4.434938 5.672224 6.126200 5.453401 46 H 3.356459 3.618642 4.725422 5.487637 5.321927 47 H 3.999974 4.622950 5.535476 5.919115 5.450310 48 H 2.664980 3.048427 3.806689 4.220442 3.951909 31 32 33 34 35 31 C 0.000000 32 H 5.841984 0.000000 33 H 2.878369 4.148061 0.000000 34 H 4.418748 5.252807 5.157679 0.000000 35 H 2.790455 7.032571 4.431208 3.528528 0.000000 36 H 7.750794 9.266455 8.091045 5.310268 5.194023 37 H 9.043813 9.166960 9.002315 5.702563 6.803453 38 H 10.955919 10.101642 10.795781 7.067901 8.924637 39 H 9.443336 8.329794 9.800550 5.026524 8.055897 40 H 7.130438 7.186705 7.784769 2.795178 5.600132 41 H 3.357009 5.088598 4.841963 3.146000 4.416488 42 H 3.376704 7.120389 5.082473 6.901675 5.937978 43 H 2.127786 7.110548 3.742474 6.533517 4.513869 44 H 2.948611 5.147013 2.581320 3.520612 2.464786 45 H 4.132139 4.646104 3.732565 2.361602 3.245282 46 H 4.347483 7.416400 6.336812 2.607544 3.053047 47 H 4.501467 8.586344 6.694002 3.903193 2.518053 48 H 3.199088 7.636098 5.733039 3.698633 2.478209 36 37 38 39 40 36 H 0.000000 37 H 2.297310 0.000000 38 H 4.700338 2.456137 0.000000 39 H 6.281172 4.940365 4.283842 0.000000 40 H 4.740901 4.280256 4.940612 2.472530 0.000000 41 H 8.198205 8.838704 10.154479 7.450096 5.522653 42 H 10.988249 12.176663 13.892011 11.657934 9.545063 43 H 9.585858 11.034361 13.026426 11.553244 9.242452 44 H 5.546347 6.652824 8.645546 8.045794 5.849778 45 H 4.818005 5.401911 7.141812 6.379182 4.346115 46 H 5.810462 6.836021 8.392492 6.285615 3.953933 47 H 5.427304 6.972948 8.846530 7.466375 5.083460 48 H 6.717013 8.086105 9.876456 7.999761 5.623575 41 42 43 44 45 41 H 0.000000 42 H 4.275472 0.000000 43 H 4.940526 2.521894 0.000000 44 H 4.625755 6.213822 4.689166 0.000000 45 H 4.473061 7.183206 6.118091 1.769817 0.000000 46 H 3.387596 6.440814 6.183969 4.647810 4.310879 47 H 4.739924 6.824254 6.074684 4.784561 4.893274 48 H 3.332805 5.111082 4.706307 4.428251 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704337 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3108132738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2710106938 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000016 0.000002 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001064 -0.000002083 -0.000000723 2 9 0.000000158 -0.000000959 -0.000000102 3 9 0.000002493 0.000001528 0.000000909 4 8 0.000001497 0.000001464 -0.000002141 5 7 -0.000000646 0.000000324 0.000000132 6 7 -0.000000445 0.000000241 0.000001798 7 7 -0.000001211 -0.000000549 0.000000906 8 7 -0.000000098 -0.000000640 -0.000000550 9 7 -0.000000204 0.000000216 0.000002171 10 6 -0.000002759 0.000002693 0.000001908 11 6 -0.000000864 0.000001777 0.000001866 12 6 0.000000558 0.000000811 -0.000000210 13 6 -0.000000658 -0.000000610 -0.000000138 14 6 0.000001379 -0.000000060 -0.000001588 15 6 0.000000904 -0.000000893 -0.000000390 16 6 0.000001211 -0.000001356 -0.000000222 17 6 0.000000195 -0.000002001 -0.000001302 18 6 -0.000002005 -0.000000418 -0.000000832 19 6 -0.000001495 -0.000000225 -0.000000274 20 6 -0.000000994 -0.000000184 -0.000000887 21 6 -0.000001674 -0.000000614 -0.000001284 22 6 -0.000002331 -0.000000106 0.000000085 23 6 -0.000000561 -0.000000081 0.000000989 24 6 0.000000280 0.000000276 -0.000000684 25 6 -0.000000851 0.000000161 -0.000000356 26 6 -0.000000538 0.000001026 0.000001686 27 6 0.000002055 0.000000081 0.000001200 28 6 0.000002485 0.000001400 -0.000000720 29 6 0.000000714 0.000001423 -0.000000084 30 6 0.000000853 -0.000000012 0.000000776 31 6 0.000000789 0.000000675 -0.000001215 32 1 -0.000001672 0.000001547 0.000002426 33 1 -0.000001080 0.000000249 0.000000331 34 1 -0.000000157 -0.000000897 0.000001860 35 1 0.000000259 -0.000000758 -0.000001122 36 1 -0.000000501 -0.000001544 -0.000002182 37 1 -0.000001879 -0.000001512 -0.000001024 38 1 -0.000001903 -0.000000899 -0.000000081 39 1 0.000000288 0.000000653 0.000000791 40 1 0.000000353 0.000000187 0.000000332 41 1 0.000001980 0.000000963 0.000001138 42 1 0.000002348 0.000000949 0.000000639 43 1 0.000001338 -0.000000274 -0.000000339 44 1 -0.000001640 -0.000000619 -0.000001021 45 1 -0.000001226 -0.000000492 0.000000939 46 1 0.000002021 -0.000000176 -0.000000610 47 1 0.000002285 -0.000000445 -0.000001654 48 1 0.000002013 -0.000000238 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002759 RMS 0.000001196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002017 RMS 0.000000437 Search for a local minimum. Step number 146 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 DE= 1.44D-10 DEPred=-2.10D-12 R=-6.86D+01 Trust test=-6.86D+01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00153 0.00203 0.00229 0.00332 0.00542 Eigenvalues --- 0.00638 0.00807 0.00900 0.01274 0.01486 Eigenvalues --- 0.01555 0.01686 0.01782 0.01892 0.01996 Eigenvalues --- 0.02079 0.02109 0.02138 0.02165 0.02189 Eigenvalues --- 0.02206 0.02220 0.02242 0.02284 0.02323 Eigenvalues --- 0.02345 0.02351 0.02421 0.02450 0.02643 Eigenvalues --- 0.02703 0.03414 0.03851 0.04352 0.04589 Eigenvalues --- 0.04785 0.05007 0.05227 0.05380 0.05544 Eigenvalues --- 0.05575 0.05675 0.05736 0.06390 0.06885 Eigenvalues --- 0.07552 0.08335 0.08711 0.09231 0.11336 Eigenvalues --- 0.11897 0.13310 0.14025 0.14263 0.14407 Eigenvalues --- 0.14634 0.14919 0.15327 0.15489 0.15766 Eigenvalues --- 0.15791 0.15954 0.16096 0.16262 0.16609 Eigenvalues --- 0.17922 0.18196 0.18884 0.19923 0.20444 Eigenvalues --- 0.20634 0.21418 0.21798 0.21994 0.22351 Eigenvalues --- 0.22605 0.23013 0.23487 0.23906 0.24082 Eigenvalues --- 0.24460 0.24901 0.25245 0.26387 0.27612 Eigenvalues --- 0.28152 0.28752 0.29016 0.30415 0.31012 Eigenvalues --- 0.32829 0.33478 0.35199 0.35988 0.36387 Eigenvalues --- 0.37360 0.38175 0.38915 0.39915 0.41808 Eigenvalues --- 0.42968 0.43314 0.44244 0.45272 0.45379 Eigenvalues --- 0.46217 0.46615 0.46957 0.47233 0.47783 Eigenvalues --- 0.48262 0.48410 0.48860 0.49084 0.49445 Eigenvalues --- 0.49895 0.50204 0.50950 0.51917 0.53162 Eigenvalues --- 0.53669 0.53813 0.55496 0.56039 0.57628 Eigenvalues --- 0.60193 0.60738 0.61473 0.62133 0.63225 Eigenvalues --- 0.63578 0.64611 0.65194 0.66199 0.67871 Eigenvalues --- 0.73329 0.75979 1.34333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.56618898D-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= 1.53420506D-03 Quartic linear search produced a step of -0.99036. Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83136 0.00000 0.00000 0.00000 0.00001 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 0.00000 2.54392 R9 2.71738 0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 -0.00000 0.00000 -0.00000 2.86662 R23 2.88938 -0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63945 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 -0.00000 0.00000 0.00000 2.62573 R45 2.61304 0.00000 0.00000 -0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 -0.00000 0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 0.00000 1.87851 A18 1.92571 -0.00000 -0.00001 -0.00000 -0.00001 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 -0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 0.00000 1.92719 A23 1.86251 -0.00000 -0.00000 0.00000 -0.00000 1.86251 A24 1.90327 -0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93792 -0.00000 -0.00001 0.00000 -0.00001 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 0.00000 1.93822 A28 1.91928 -0.00000 -0.00000 0.00000 -0.00000 1.91928 A29 1.87949 -0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 -0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 0.00000 1.91373 A34 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 -0.00000 -0.00000 0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15598 -0.00000 -0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 -0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 -0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 -0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00000 0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 -0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09838 0.00000 0.00000 -0.00000 0.00000 2.09839 A59 2.09010 -0.00000 -0.00000 0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 -0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10709 0.00000 0.00000 -0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 0.00000 2.07833 A65 2.09773 -0.00000 -0.00000 0.00000 -0.00000 2.09773 A66 2.10060 0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A70 2.08740 0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 0.00000 2.07184 A73 2.07432 0.00000 0.00000 -0.00000 0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 0.00000 2.07739 A79 2.12432 -0.00000 -0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 -0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 -0.00000 0.00000 -0.00000 2.07659 A82 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 -0.00000 0.00000 -0.00000 3.14442 A85 3.14249 0.00000 0.00002 -0.00000 0.00001 3.14250 D1 -0.00065 0.00000 0.00000 0.00000 0.00001 -0.00065 D2 3.13544 0.00000 0.00001 -0.00000 0.00001 3.13545 D3 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00628 D4 -3.10943 -0.00000 -0.00001 -0.00000 -0.00001 -3.10944 D5 1.14839 0.00000 0.00003 0.00000 0.00003 1.14841 D6 -0.95343 0.00000 0.00002 0.00000 0.00002 -0.95341 D7 -3.03072 -0.00000 0.00002 0.00000 0.00002 -3.03070 D8 0.00644 -0.00000 -0.00000 -0.00000 -0.00000 0.00644 D9 3.07641 0.00000 0.00000 0.00000 0.00001 3.07642 D10 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00874 D11 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D12 -3.07211 0.00000 0.00000 -0.00000 -0.00000 -3.07211 D13 0.07872 -0.00000 -0.00001 -0.00000 -0.00001 0.07871 D14 -1.41111 -0.00000 -0.00001 -0.00000 -0.00002 -1.41112 D15 2.73449 0.00000 -0.00000 -0.00000 -0.00001 2.73448 D16 0.68391 -0.00000 -0.00001 -0.00000 -0.00001 0.68389 D17 1.64418 -0.00000 -0.00001 0.00000 -0.00001 1.64417 D18 -0.49341 0.00000 0.00001 0.00000 0.00001 -0.49340 D19 -2.54399 0.00000 0.00000 0.00000 0.00000 -2.54399 D20 -0.00234 -0.00000 -0.00000 0.00000 -0.00000 -0.00234 D21 3.13087 0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00266 0.00000 0.00001 -0.00000 0.00001 -0.00265 D23 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D24 0.00669 -0.00000 -0.00001 -0.00000 -0.00001 0.00668 D25 3.13850 -0.00000 0.00000 -0.00000 0.00000 3.13850 D26 -0.00521 -0.00000 -0.00000 -0.00000 -0.00001 -0.00521 D27 -3.14125 -0.00000 -0.00001 0.00000 -0.00001 -3.14126 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.317141D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905001 8.064249 6.675677 2 9 0 -1.752082 11.004206 3.035853 3 9 0 2.296310 9.258779 -0.100035 4 8 0 1.182298 8.323106 4.443768 5 7 0 1.088874 11.261550 5.002157 6 7 0 2.345385 11.047028 5.440341 7 7 0 2.230180 12.965975 4.247762 8 7 0 -0.469176 7.321271 6.504811 9 7 0 3.560773 4.031866 12.060182 10 6 0 2.985824 12.095764 4.963098 11 6 0 1.043369 12.403347 4.290511 12 6 0 0.041209 10.303146 5.229384 13 6 0 0.060702 9.131445 4.219259 14 6 0 -1.251241 8.299387 4.378404 15 6 0 -1.236367 7.070978 3.468123 16 6 0 -1.416649 7.872527 5.805724 17 6 0 -2.172768 7.350919 8.051041 18 6 0 -0.872587 7.022495 7.785896 19 6 0 2.813049 4.542577 11.337329 20 6 0 0.073905 6.393682 8.712180 21 6 0 -0.174364 6.353310 10.086972 22 6 0 0.717537 5.746426 10.949451 23 6 0 1.888254 5.170114 10.448214 24 6 0 2.150203 5.213600 9.076946 25 6 0 1.249509 5.820113 8.221399 26 6 0 0.169080 9.642184 2.794994 27 6 0 1.207090 9.216996 1.972979 28 6 0 1.289285 9.684014 0.674066 29 6 0 0.369477 10.570371 0.144970 30 6 0 -0.666693 11.007045 0.957910 31 6 0 -0.744665 10.537906 2.253328 32 1 0 4.037242 12.242224 5.144322 33 1 0 0.133761 12.770104 3.844101 34 1 0 1.064418 7.914941 5.314800 35 1 0 -2.087819 8.945209 4.109637 36 1 0 -2.732579 7.191844 8.956068 37 1 0 -1.064067 6.817153 10.490089 38 1 0 0.522149 5.721128 12.011688 39 1 0 3.056764 4.769707 8.691771 40 1 0 1.444456 5.849714 7.159629 41 1 0 1.945712 8.532838 2.358651 42 1 0 0.472461 10.911531 -0.874153 43 1 0 -1.409204 11.707137 0.604462 44 1 0 -0.910992 10.826167 5.183064 45 1 0 0.174140 9.901057 6.231360 46 1 0 -0.369855 6.454998 3.699075 47 1 0 -2.138623 6.477999 3.608785 48 1 0 -1.178041 7.372884 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818805 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664165 4.216765 4.771022 0.000000 5 N 5.382792 3.464623 5.612607 2.992487 0.000000 6 N 6.163569 4.751067 5.822027 3.125009 1.347904 7 N 7.502785 4.601704 5.714106 4.763687 2.185579 8 N 2.552343 5.219533 7.417940 2.824701 4.495696 9 N 9.330554 12.580877 13.296254 9.059892 10.401650 10 C 7.340835 5.230060 5.844589 4.213711 2.072645 11 C 6.332963 3.368429 5.543921 4.085481 1.346184 12 C 3.972981 2.918725 5.880381 2.416575 1.437975 13 C 3.996035 2.862493 4.865229 1.400641 2.491468 14 C 2.840366 3.060936 5.793269 2.434532 3.826175 15 C 3.749577 3.990376 5.477045 2.893033 5.031987 16 C 1.734580 4.194295 7.112365 2.968580 4.290553 17 C 1.713660 6.218969 9.489605 5.021357 5.935236 18 C 2.539399 6.260227 8.788105 4.133275 5.437474 19 C 8.174917 11.467675 12.382362 8.029504 9.394242 20 C 3.976433 7.537363 9.529060 4.813580 6.204076 21 C 4.692614 8.592921 10.877550 6.129142 7.179271 22 C 6.063022 9.816735 11.701294 7.012788 8.119408 23 C 6.751544 10.110973 11.320303 6.818586 8.210002 24 C 6.280715 9.233296 10.030046 5.663234 7.369398 25 C 4.968436 7.923020 9.064573 4.532106 6.324441 26 C 5.196110 2.367273 3.612935 2.342014 2.887895 27 C 6.352440 3.616700 2.342121 2.627632 3.656514 28 C 7.499001 4.070732 1.339461 4.009260 4.610982 29 C 7.723535 3.611985 2.343712 4.918388 4.958582 30 C 6.809033 2.344339 3.599315 4.772159 4.416189 31 C 5.508466 1.358186 4.052408 3.662861 3.382542 32 H 8.245924 6.284473 6.279734 4.899078 3.110435 33 H 6.276700 2.707040 5.706332 4.608125 2.128161 34 H 4.198877 4.761284 5.713484 0.969119 3.361270 35 H 2.833450 2.346316 6.086070 3.345492 4.031552 36 H 2.447653 7.109460 10.562904 6.080039 6.841010 37 H 4.415204 8.577319 11.375605 6.623598 7.382765 38 H 6.760813 10.660612 12.741917 8.029913 8.952707 39 H 7.103611 9.694503 9.900804 5.846863 7.722038 40 H 4.904707 7.334314 8.065364 3.682702 5.836873 41 H 6.510431 4.498883 2.587479 2.230359 3.894633 42 H 8.747240 4.499481 2.580169 5.956853 5.918911 43 H 7.236553 2.554084 4.496844 5.736534 5.077270 44 H 3.719161 2.312930 6.376097 3.345704 2.054690 45 H 3.612809 3.890826 6.708404 2.588783 2.049053 46 H 4.228098 4.800594 5.422440 2.540388 5.189302 47 H 3.536856 4.578669 6.415350 3.889747 5.936378 48 H 4.640888 3.726994 4.690207 3.248679 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651577 0.000000 9 N 9.721726 11.942474 7.610704 0.000000 10 C 1.318245 1.356455 6.091772 10.757584 0.000000 11 C 2.203850 1.314115 5.746165 11.695589 2.078487 12 C 2.430451 3.584109 3.283106 9.918472 3.457621 13 C 3.221844 4.405799 2.963317 9.986805 4.230463 14 C 4.648974 5.823608 2.467781 10.018828 5.719009 15 C 5.703294 6.883006 3.142086 10.299137 6.731293 16 C 4.935976 6.455216 1.300120 8.868126 6.158532 17 C 6.394582 8.085773 2.300854 7.743566 7.658982 18 C 5.661611 7.580931 1.375931 6.846025 6.970910 19 C 8.792102 11.025213 6.468955 1.158634 9.884903 20 C 6.125208 8.232592 2.455165 5.380106 7.419475 21 C 7.069039 9.143607 3.722330 4.820157 8.319655 22 C 7.816429 9.966073 4.862432 3.501061 9.016409 23 C 7.734719 9.966844 5.073005 2.586768 8.902572 24 C 6.876909 9.133824 4.233120 3.505124 8.061402 25 C 6.021284 8.234977 2.855526 4.824523 7.281147 26 C 3.702398 4.172081 4.422301 11.350020 4.319117 27 C 4.082563 4.502909 5.190486 11.583482 4.515750 28 C 5.068582 4.942454 6.532406 12.913174 5.204860 29 C 5.672070 5.102356 7.190798 13.960971 5.690910 30 C 5.400593 4.801292 6.662736 13.776249 5.528808 31 C 4.468184 4.327007 5.338328 12.531550 4.866859 32 H 2.092487 2.143154 6.809883 10.745516 1.076928 33 H 3.226183 2.143895 6.093659 12.474181 3.137061 34 H 3.386238 5.292497 2.029896 8.173753 4.614626 35 H 5.083475 5.901759 3.315726 10.920563 6.032930 36 H 7.280694 8.951967 3.338923 7.695925 8.525982 37 H 7.417288 9.360915 4.060846 5.622469 8.649450 38 H 8.652861 10.755637 5.819697 3.476951 9.817754 39 H 7.105112 9.360090 4.870886 3.484914 8.220654 40 H 5.547945 7.729004 2.501251 5.639041 6.798066 41 H 3.997212 4.827252 4.948760 10.816047 4.534249 42 H 6.587795 5.791747 8.259889 14.972124 6.464743 43 H 6.157793 5.301267 7.411720 14.657557 6.202017 44 H 3.273983 3.914145 3.771804 10.651477 4.104319 45 H 2.579393 4.189951 2.672812 8.938224 3.785604 46 H 5.611708 7.032358 2.938103 9.551414 6.684053 47 H 6.658600 7.847839 3.447481 10.482976 7.723561 48 H 5.917151 6.798901 4.142325 11.246171 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417024 1.547131 0.000000 14 C 4.702707 2.531728 1.561679 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373629 2.892305 2.506853 1.498937 2.477773 17 C 7.071926 4.645329 4.779248 3.903468 4.685973 18 C 6.696430 4.258339 4.247305 3.658529 4.333342 19 C 10.704257 8.841620 8.905057 8.891497 9.204074 20 C 7.523767 5.235918 5.261355 4.916232 5.447538 21 C 8.466686 6.264491 6.496410 6.126551 6.741814 22 C 9.421371 7.344405 7.562094 7.319314 7.844899 23 C 9.536813 7.549555 7.604734 7.516074 7.880242 24 C 8.707899 6.719753 6.581235 6.570251 6.810111 25 C 7.670289 5.523561 5.328725 5.212404 5.507983 26 C 3.259598 2.525762 1.516947 2.515472 3.006573 27 C 3.943423 3.625351 2.523350 3.559700 3.579292 28 C 4.531437 4.763605 3.792511 4.700381 4.584062 29 C 4.582516 5.102003 4.331938 5.070114 5.086043 30 C 3.997525 4.386580 3.831889 4.401464 4.703012 31 C 3.290448 3.087008 2.547868 3.127864 3.706358 32 H 3.117407 4.442470 5.132792 6.640832 7.573795 33 H 1.077581 2.830804 3.658677 4.710734 5.873554 34 H 4.603846 2.599572 1.920297 2.527234 3.068566 35 H 4.668595 2.762352 2.159362 1.090497 2.156212 36 H 7.948897 5.591268 5.831109 4.937208 5.689534 37 H 8.607068 6.406934 6.778227 6.291641 7.028664 38 H 10.224494 8.199137 8.518518 8.249809 8.826493 39 H 9.038656 7.190316 6.928529 7.044337 7.142361 40 H 7.165390 5.052525 4.618475 4.582891 4.722871 41 H 4.418953 3.873271 2.715411 3.788721 3.673362 42 H 5.406034 6.148924 5.411201 6.114229 6.043617 43 H 4.481829 5.046265 4.675636 5.087274 5.452009 44 H 2.665272 1.087374 2.178345 2.673549 4.141054 45 H 3.283886 1.087797 2.157248 2.833814 4.199327 46 H 6.142463 4.161617 2.760315 2.154088 1.087939 47 H 6.760146 4.691456 3.500069 2.167306 1.088796 48 H 5.807271 4.235995 2.801834 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466034 4.221482 0.000000 21 C 4.709605 3.022227 2.496052 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751823 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193558 5.732098 10.294078 6.750919 27 C 4.835446 7.200591 6.552167 10.588689 7.394054 28 C 6.077621 8.476372 7.895284 11.935720 8.770102 29 C 6.520180 8.906954 8.515510 12.945047 9.535679 30 C 5.821420 8.120838 7.908251 12.713390 9.053193 31 C 4.491695 6.768296 6.556203 11.450781 7.717604 32 H 7.019731 8.422475 7.637402 9.956734 7.914738 33 H 5.498908 7.237815 7.041696 11.446364 8.022501 34 H 2.529525 4.276038 3.264164 7.120492 3.851951 35 H 2.116087 4.252486 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203985 6.591131 2.927951 37 H 4.814707 2.731864 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663074 3.397059 39 H 6.161833 5.866958 4.619033 2.666451 3.396345 40 H 3.756428 4.016533 2.671388 4.586374 2.141197 41 H 4.860431 7.124753 6.299122 9.863626 6.960386 42 H 7.577931 9.966658 9.588024 13.970047 10.605073 43 H 6.461998 8.660900 8.591090 13.577657 9.806503 44 H 3.060618 4.679179 4.609136 9.551281 5.750791 45 H 2.612797 3.914385 3.434871 7.857994 4.297230 46 H 2.746476 4.795078 4.156549 8.493006 5.033080 47 H 2.700462 4.527338 4.398588 9.380581 5.563005 48 H 3.426835 5.714410 5.382091 10.168007 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006721 9.053888 9.029216 7.937262 6.724687 27 C 8.714700 9.636470 9.416520 8.208714 7.112198 28 C 10.091514 11.018848 10.782765 9.556892 8.479006 29 C 10.813084 11.837584 11.731424 10.566276 9.411064 30 C 10.258626 11.376339 11.430809 10.364250 9.128766 31 C 8.899554 10.035879 10.144043 9.126350 7.864615 32 H 8.766227 9.322840 9.097481 8.272122 7.647441 33 H 8.957880 10.007939 10.220196 9.410072 8.289029 34 H 5.171740 6.047485 5.879177 4.757091 3.587601 35 H 6.790271 8.055140 8.380815 7.520631 6.149030 36 H 2.920025 4.238645 5.259847 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304939 9.114513 8.760836 7.496309 6.497337 42 H 11.888735 12.904882 12.773580 11.589030 10.452531 43 H 10.959302 12.127320 12.268063 11.252484 9.987169 44 H 6.678127 7.855386 8.218791 7.485596 6.241780 45 H 5.251067 6.310041 6.565201 5.828760 4.665916 46 H 6.391696 7.365626 7.231934 6.067393 4.845290 47 H 6.770581 7.910640 8.043885 7.063534 5.760942 48 H 7.795468 8.883879 8.868129 7.746130 6.474172 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219409 5.217200 5.837712 6.421925 6.417064 33 H 3.299357 4.156646 4.572560 4.310216 3.475514 34 H 3.183460 3.589355 4.971579 5.853324 5.616079 35 H 2.703267 3.936445 4.873789 4.939438 4.025438 36 H 7.237584 8.269569 9.538231 9.933411 9.099131 37 H 8.289507 9.135565 10.493401 11.097891 10.419958 38 H 10.022314 10.652038 12.034726 12.820198 12.310169 39 H 8.176291 8.266913 9.568594 10.673193 10.610426 40 H 5.921102 6.188398 7.535812 8.523241 8.337646 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875978 4.168974 5.145560 5.204558 4.236074 45 H 3.446106 4.434944 5.672228 6.126196 5.453392 46 H 3.356481 3.618673 4.725460 5.487674 5.321957 47 H 3.999977 4.622961 5.535491 5.919129 5.450319 48 H 2.664987 3.048433 3.806704 4.220466 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842018 0.000000 33 H 2.878349 4.148060 0.000000 34 H 4.418749 5.252821 5.157682 0.000000 35 H 2.790454 7.032585 4.431224 3.528522 0.000000 36 H 7.750784 9.266403 8.091050 5.310262 5.194025 37 H 9.043796 9.166896 9.002309 5.702561 6.803444 38 H 10.955900 10.101548 10.795757 7.067897 8.924631 39 H 9.443333 8.329721 9.800521 5.026517 8.055899 40 H 7.130441 7.186667 7.784757 2.795172 5.600134 41 H 3.357011 5.088615 4.841916 3.145997 4.416489 42 H 3.376704 7.120425 5.082414 6.901674 5.937981 43 H 2.127786 7.110585 3.742446 6.533517 4.513870 44 H 2.948577 5.147013 2.581321 3.520630 2.464786 45 H 4.132132 4.646103 3.732568 2.361638 3.245275 46 H 4.347506 7.416416 6.336814 2.607515 3.053049 47 H 4.501470 8.586354 6.694004 3.903173 2.518047 48 H 3.199106 7.636115 5.733038 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700327 2.456139 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472532 0.000000 41 H 8.198206 8.838701 10.154475 7.450101 5.522663 42 H 10.988248 12.176652 13.891999 11.657939 9.545073 43 H 9.585850 11.034341 13.026405 11.553241 9.242456 44 H 5.546354 6.652829 8.645543 8.045795 5.849788 45 H 4.817975 5.401888 7.141786 6.379177 4.346121 46 H 5.810454 6.836004 8.392483 6.285614 3.953926 47 H 5.427319 6.972950 8.846544 7.466395 5.083472 48 H 6.717021 8.086097 9.876452 7.999757 5.623567 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625735 6.213783 4.689128 0.000000 45 H 4.473071 7.183200 6.118079 1.769820 0.000000 46 H 3.387626 6.440854 6.183998 4.647813 4.310883 47 H 4.739936 6.824273 6.074693 4.784558 4.893270 48 H 3.332805 5.111110 4.706336 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3112712925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2714687190 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000008 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000019 -0.000001 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000312 -0.000001629 -0.000001660 2 9 0.000000086 -0.000000668 -0.000000621 3 9 0.000002518 0.000001744 0.000001042 4 8 0.000000607 0.000000357 0.000000654 5 7 -0.000001136 0.000000808 0.000000674 6 7 -0.000000951 0.000000613 0.000001528 7 7 -0.000001555 0.000000716 0.000001636 8 7 -0.000000254 -0.000000418 -0.000000537 9 7 -0.000001199 0.000000522 0.000000915 10 6 -0.000001220 0.000001460 0.000001825 11 6 -0.000001390 0.000000715 0.000000725 12 6 -0.000000684 -0.000000263 0.000000118 13 6 0.000000346 0.000000134 -0.000000096 14 6 0.000000480 -0.000000556 -0.000000816 15 6 0.000001647 -0.000000438 -0.000001036 16 6 0.000000350 -0.000000976 -0.000000953 17 6 -0.000000704 -0.000001619 -0.000001409 18 6 -0.000000349 -0.000000827 -0.000000685 19 6 -0.000000722 -0.000000111 0.000001043 20 6 -0.000000633 -0.000000585 -0.000000595 21 6 -0.000001419 -0.000000859 -0.000000724 22 6 -0.000001816 -0.000000482 -0.000000018 23 6 -0.000000966 0.000000025 0.000000161 24 6 -0.000000245 0.000000301 -0.000000034 25 6 -0.000000267 0.000000109 -0.000000040 26 6 0.000000828 0.000000306 0.000000059 27 6 0.000001416 0.000000899 0.000000635 28 6 0.000001706 0.000001109 0.000000665 29 6 0.000001696 0.000000856 0.000000354 30 6 0.000001155 0.000000227 -0.000000245 31 6 0.000000645 0.000000041 -0.000000172 32 1 -0.000001640 0.000001659 0.000002407 33 1 -0.000001041 0.000000100 0.000000586 34 1 0.000000417 0.000000542 -0.000000063 35 1 0.000000504 -0.000000875 -0.000001138 36 1 -0.000001166 -0.000001901 -0.000001789 37 1 -0.000001588 -0.000001466 -0.000000915 38 1 -0.000001950 -0.000000916 -0.000000319 39 1 0.000000077 0.000000742 0.000000804 40 1 0.000000379 0.000000216 0.000000296 41 1 0.000001512 0.000001217 0.000000769 42 1 0.000002000 0.000001002 0.000000494 43 1 0.000001003 -0.000000113 -0.000000337 44 1 -0.000000734 -0.000000458 -0.000000213 45 1 -0.000001061 -0.000000215 0.000000115 46 1 0.000001687 0.000000017 -0.000000693 47 1 0.000001912 -0.000000804 -0.000001544 48 1 0.000002032 -0.000000257 -0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002518 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000085 Search for a local minimum. Step number 147 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 DE= -1.61D-10 DEPred=-1.32D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00180 0.00245 0.00338 0.00403 0.00581 Eigenvalues --- 0.00693 0.00830 0.01043 0.01256 0.01450 Eigenvalues --- 0.01569 0.01759 0.01898 0.01976 0.02008 Eigenvalues --- 0.02054 0.02097 0.02132 0.02159 0.02174 Eigenvalues --- 0.02197 0.02216 0.02236 0.02290 0.02304 Eigenvalues --- 0.02345 0.02413 0.02457 0.02630 0.02703 Eigenvalues --- 0.02861 0.03629 0.03921 0.04479 0.04556 Eigenvalues --- 0.04698 0.04970 0.05055 0.05296 0.05549 Eigenvalues --- 0.05610 0.05701 0.05846 0.06300 0.06774 Eigenvalues --- 0.07971 0.08219 0.09095 0.10129 0.11174 Eigenvalues --- 0.12767 0.13308 0.13443 0.14150 0.14394 Eigenvalues --- 0.14576 0.14932 0.15396 0.15452 0.15773 Eigenvalues --- 0.15836 0.15902 0.16004 0.16311 0.16917 Eigenvalues --- 0.17425 0.18248 0.19314 0.19901 0.20742 Eigenvalues --- 0.20991 0.21436 0.21932 0.22279 0.22504 Eigenvalues --- 0.22690 0.23089 0.23321 0.24136 0.24342 Eigenvalues --- 0.24974 0.25114 0.25537 0.26323 0.27426 Eigenvalues --- 0.28077 0.28434 0.29557 0.29909 0.32093 Eigenvalues --- 0.33343 0.33411 0.35031 0.35840 0.37380 Eigenvalues --- 0.37738 0.38138 0.39583 0.41301 0.42325 Eigenvalues --- 0.43730 0.44090 0.44885 0.45698 0.45893 Eigenvalues --- 0.46503 0.46900 0.47182 0.47575 0.47802 Eigenvalues --- 0.48502 0.48819 0.49301 0.49564 0.50117 Eigenvalues --- 0.50577 0.51021 0.51100 0.53094 0.53782 Eigenvalues --- 0.56004 0.57007 0.58159 0.58519 0.60410 Eigenvalues --- 0.60807 0.61934 0.62956 0.63294 0.64315 Eigenvalues --- 0.64575 0.65445 0.67179 0.69639 0.73429 Eigenvalues --- 0.75446 0.85792 1.34478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.72639319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79840425D-03 Quartic linear search produced a step of -0.00444. Iteration 1 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 -0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 -0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 -0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 -0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.947076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064245 6.675675 2 9 0 -1.752085 11.004203 3.035857 3 9 0 2.296310 9.258791 -0.100035 4 8 0 1.182297 8.323102 4.443763 5 7 0 1.088878 11.261545 5.002156 6 7 0 2.345390 11.047019 5.440336 7 7 0 2.230185 12.965967 4.247757 8 7 0 -0.469177 7.321270 6.504811 9 7 0 3.560775 4.031877 12.060188 10 6 0 2.985829 12.095754 4.963091 11 6 0 1.043373 12.403342 4.290511 12 6 0 0.041212 10.303142 5.229384 13 6 0 0.060701 9.131443 4.219258 14 6 0 -1.251242 8.299385 4.378403 15 6 0 -1.236369 7.070978 3.468121 16 6 0 -1.416649 7.872524 5.805723 17 6 0 -2.172769 7.350916 8.051039 18 6 0 -0.872588 7.022493 7.785896 19 6 0 2.813050 4.542584 11.337333 20 6 0 0.073904 6.393682 8.712180 21 6 0 -0.174369 6.353306 10.086972 22 6 0 0.717533 5.746424 10.949452 23 6 0 1.888254 5.170118 10.448218 24 6 0 2.150206 5.213608 9.076950 25 6 0 1.249512 5.820120 8.221402 26 6 0 0.169079 9.642184 2.794994 27 6 0 1.207090 9.217000 1.972979 28 6 0 1.289284 9.684021 0.674067 29 6 0 0.369475 10.570378 0.144972 30 6 0 -0.666696 11.007049 0.957914 31 6 0 -0.744667 10.537907 2.253330 32 1 0 4.037248 12.242211 5.144312 33 1 0 0.133764 12.770101 3.844103 34 1 0 1.064420 7.914938 5.314796 35 1 0 -2.087820 8.945208 4.109638 36 1 0 -2.732582 7.191841 8.956066 37 1 0 -1.064075 6.817143 10.490088 38 1 0 0.522142 5.721123 12.011688 39 1 0 3.056770 4.769720 8.691777 40 1 0 1.444462 5.849724 7.159633 41 1 0 1.945712 8.532841 2.358648 42 1 0 0.472459 10.911542 -0.874149 43 1 0 -1.409207 11.707141 0.604467 44 1 0 -0.910989 10.826164 5.183066 45 1 0 0.174143 9.901052 6.231360 46 1 0 -0.369859 6.454997 3.699071 47 1 0 -2.138626 6.478000 3.608782 48 1 0 -1.178044 7.372886 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818802 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664167 4.216764 4.771021 0.000000 5 N 5.382794 3.464625 5.612600 2.992487 0.000000 6 N 6.163572 4.751068 5.822017 3.125006 1.347904 7 N 7.502787 4.601706 5.714090 4.763683 2.185579 8 N 2.552343 5.219530 7.417945 2.824704 4.495695 9 N 9.330555 12.580873 13.296259 9.059894 10.401643 10 C 7.340838 5.230061 5.844574 4.213707 2.072644 11 C 6.332964 3.368431 5.543911 4.085480 1.346184 12 C 3.972983 2.918726 5.880378 2.416575 1.437975 13 C 3.996035 2.862493 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749576 3.990372 5.477051 2.893033 5.031987 16 C 1.734581 4.194292 7.112368 2.968582 4.290553 17 C 1.713660 6.218966 9.489609 5.021360 5.935238 18 C 2.539399 6.260224 8.788109 4.133278 5.437473 19 C 8.174918 11.467671 12.382367 8.029507 9.394236 20 C 3.976433 7.537359 9.529065 4.813583 6.204074 21 C 4.692614 8.592919 10.877555 6.129147 7.179273 22 C 6.063022 9.816733 11.701300 7.012793 8.119408 23 C 6.751545 10.110969 11.320308 6.818589 8.209998 24 C 6.280716 9.233292 10.030050 5.663234 7.369389 25 C 4.968436 7.923016 9.064577 4.532107 6.324433 26 C 5.196109 2.367273 3.612935 2.342014 2.887893 27 C 6.352441 3.616700 2.342122 2.627631 3.656509 28 C 7.499001 4.070732 1.339461 4.009259 4.610976 29 C 7.723535 3.611985 2.343712 4.918388 4.958577 30 C 6.809032 2.344339 3.599315 4.772159 4.416187 31 C 5.508465 1.358186 4.052408 3.662861 3.382541 32 H 8.245927 6.284475 6.279716 4.899074 3.110434 33 H 6.276701 2.707043 5.706324 4.608125 2.128161 34 H 4.198881 4.761284 5.713483 0.969119 3.361267 35 H 2.833449 2.346313 6.086072 3.345493 4.031552 36 H 2.447652 7.109456 10.562907 6.080042 6.841012 37 H 4.415204 8.577318 11.375611 6.623605 7.382771 38 H 6.760812 10.660610 12.741923 8.029918 8.952709 39 H 7.103611 9.694498 9.900808 5.846861 7.722026 40 H 4.904708 7.334309 8.065368 3.682700 5.836862 41 H 6.510433 4.498883 2.587479 2.230358 3.894627 42 H 8.747239 4.499481 2.580169 5.956852 5.918906 43 H 7.236551 2.554084 4.496844 5.736533 5.077269 44 H 3.719162 2.312931 6.376095 3.345704 2.054690 45 H 3.612812 3.890827 6.708401 2.588783 2.049054 46 H 4.228097 4.800592 5.422447 2.540388 5.189301 47 H 3.536855 4.578665 6.415355 3.889747 5.936378 48 H 4.640887 3.726991 4.690213 3.248678 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789165 6.651575 0.000000 9 N 9.721719 11.942466 7.610705 0.000000 10 C 1.318245 1.356455 6.091770 10.757577 0.000000 11 C 2.203850 1.314115 5.746163 11.695581 2.078487 12 C 2.430450 3.584108 3.283104 9.918466 3.457620 13 C 3.221842 4.405797 2.963318 9.986805 4.230461 14 C 4.648973 5.823606 2.467782 10.018830 5.719007 15 C 5.703291 6.883002 3.142089 10.299143 6.731290 16 C 4.935976 6.455216 1.300119 8.868126 6.158532 17 C 6.394585 8.085775 2.300854 7.743567 7.658985 18 C 5.661611 7.580930 1.375931 6.846026 6.970910 19 C 8.792096 11.025207 6.468955 1.158634 9.884897 20 C 6.125207 8.232590 2.455165 5.380107 7.419474 21 C 7.069042 9.143610 3.722330 4.820157 8.319659 22 C 7.816431 9.966074 4.862433 3.501061 9.016412 23 C 7.734715 9.966839 5.073006 2.586768 8.902568 24 C 6.876899 9.133814 4.233120 3.505125 8.061392 25 C 6.021275 8.234968 2.855525 4.824524 7.281138 26 C 3.702394 4.172075 4.422302 11.350020 4.319112 27 C 4.082556 4.502898 5.190488 11.583485 4.515740 28 C 5.068574 4.942441 6.532409 12.913178 5.204848 29 C 5.672063 5.102345 7.190799 13.960973 5.690900 30 C 5.400589 4.801286 6.662737 13.776249 5.528803 31 C 4.468182 4.327003 5.338327 12.531549 4.866856 32 H 2.092486 2.143154 6.809881 10.745508 1.076928 33 H 3.226183 2.143895 6.093657 12.474173 3.137061 34 H 3.386233 5.292492 2.029900 8.173754 4.614621 35 H 5.083474 5.901758 3.315725 10.920563 6.032929 36 H 7.280697 8.951970 3.338923 7.695926 8.525986 37 H 7.417297 9.360923 4.060847 5.622469 8.649459 38 H 8.652865 10.755641 5.819698 3.476952 9.817760 39 H 7.105097 9.360075 4.870885 3.484914 8.220639 40 H 5.547931 7.728991 2.501250 5.639041 6.798051 41 H 3.997203 4.827241 4.948764 10.816052 4.534237 42 H 6.587787 5.791734 8.259891 14.972126 6.464732 43 H 6.157791 5.301262 7.411720 14.657556 6.202013 44 H 3.273983 3.914145 3.771802 10.651470 4.104319 45 H 2.579394 4.189951 2.672809 8.938217 3.785604 46 H 5.611706 7.032355 2.938106 9.551422 6.684050 47 H 6.658598 7.847835 3.447485 10.482984 7.723559 48 H 5.917148 6.798896 4.142327 11.246177 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373629 2.892305 2.506853 1.498937 2.477773 17 C 7.071927 4.645330 4.779249 3.903468 4.685974 18 C 6.696429 4.258338 4.247306 3.658530 4.333344 19 C 10.704250 8.841615 8.905057 8.891498 9.204080 20 C 7.523765 5.235916 5.261355 4.916232 5.447541 21 C 8.466688 6.264491 6.496412 6.126552 6.741817 22 C 9.421371 7.344404 7.562096 7.319315 7.844903 23 C 9.536808 7.549551 7.604734 7.516075 7.880247 24 C 8.707890 6.719745 6.581233 6.570252 6.810116 25 C 7.670281 5.523554 5.328723 5.212405 5.507988 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943417 3.625349 2.523350 3.559702 3.579295 28 C 4.531429 4.763603 3.792511 4.700383 4.584066 29 C 4.582508 5.102001 4.331937 5.070116 5.086045 30 C 3.997521 4.386579 3.831889 4.401464 4.703012 31 C 3.290447 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132789 6.640829 7.573791 33 H 1.077581 2.830804 3.658676 4.710734 5.873553 34 H 4.603843 2.599571 1.920297 2.527236 3.068568 35 H 4.668594 2.762352 2.159362 1.090497 2.156212 36 H 7.948898 5.591269 5.831110 4.937208 5.689535 37 H 8.607073 6.406938 6.778231 6.291642 7.028666 38 H 10.224496 8.199137 8.518520 8.249810 8.826495 39 H 9.038644 7.190307 6.928526 7.044337 7.142368 40 H 7.165378 5.052515 4.618471 4.582892 4.722878 41 H 4.418946 3.873269 2.715411 3.788724 3.673366 42 H 5.406027 6.148922 5.411201 6.114231 6.043619 43 H 4.481826 5.046265 4.675635 5.087273 5.452008 44 H 2.665272 1.087374 2.178346 2.673549 4.141055 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801833 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712921 1.397101 26 C 3.835455 6.193559 5.732098 10.294079 6.750919 27 C 4.835447 7.200593 6.552170 10.588692 7.394056 28 C 6.077622 8.476374 7.895286 11.935723 8.770105 29 C 6.520181 8.906955 8.515511 12.945050 9.535681 30 C 5.821420 8.120837 7.908250 12.713390 9.053193 31 C 4.491694 6.768295 6.556202 11.450780 7.717603 32 H 7.019731 8.422479 7.637402 9.956728 7.914737 33 H 5.498908 7.237815 7.041695 11.446357 8.022498 34 H 2.529528 4.276043 3.264168 7.120494 3.851955 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731863 2.718729 4.574226 2.152968 38 H 6.848463 5.060189 4.636395 2.663075 3.397059 39 H 6.161832 5.866958 4.619033 2.666451 3.396345 40 H 3.756428 4.016534 2.671388 4.586374 2.141197 41 H 4.860434 7.124756 6.299126 9.863631 6.960390 42 H 7.577932 9.966659 9.588026 13.970050 10.605075 43 H 6.461997 8.660898 8.591089 13.577656 9.806502 44 H 3.060618 4.679178 4.609133 9.551274 5.750787 45 H 2.612797 3.914387 3.434870 7.857988 4.297227 46 H 2.746477 4.795079 4.156552 8.493014 5.033085 47 H 2.700463 4.527339 4.398592 9.380589 5.563010 48 H 3.426835 5.714411 5.382093 10.168012 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006723 9.053890 9.029217 7.937261 6.724687 27 C 8.714704 9.636474 9.416523 8.208716 7.112200 28 C 10.091518 11.018853 10.782769 9.556894 8.479008 29 C 10.813086 11.837587 11.731426 10.566278 9.411065 30 C 10.258627 11.376340 11.430809 10.364249 9.128765 31 C 8.899554 10.035879 10.144043 9.126348 7.864613 32 H 8.766232 9.322844 9.097477 8.272112 7.647432 33 H 8.957880 10.007937 10.220190 9.410064 8.289021 34 H 5.171746 6.047489 5.879179 4.757091 3.587601 35 H 6.790271 8.055140 8.380815 7.520631 6.149029 36 H 2.920024 4.238645 5.259848 5.269690 4.275327 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304945 9.114519 8.760841 7.496313 6.497340 42 H 11.888738 12.904885 12.773583 11.589032 10.452533 43 H 10.959301 12.127320 12.268062 11.252483 9.987167 44 H 6.678126 7.855383 8.218785 7.485588 6.241772 45 H 5.251068 6.310040 6.565196 5.828751 4.665907 46 H 6.391700 7.365631 7.231940 6.067401 4.845297 47 H 6.770584 7.910644 8.043892 7.063543 5.760950 48 H 7.795470 8.883883 8.868134 7.746135 6.474177 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219403 5.217188 5.837699 6.421914 6.417058 33 H 3.299355 4.156641 4.572554 4.310210 3.475511 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936447 4.873790 4.939438 4.025438 36 H 7.237584 8.269570 9.538233 9.933411 9.099129 37 H 8.289511 9.135571 10.493406 11.097894 10.419960 38 H 10.022316 10.652042 12.034730 12.820201 12.310170 39 H 8.176289 8.266913 9.568596 10.673193 10.610424 40 H 5.921100 6.188398 7.535813 8.523241 8.337644 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236073 45 H 3.446106 4.434942 5.672226 6.126195 5.453391 46 H 3.356482 3.618677 4.725464 5.487677 5.321958 47 H 3.999977 4.622963 5.535495 5.919131 5.450319 48 H 2.664986 3.048436 3.806708 4.220468 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842015 0.000000 33 H 2.878348 4.148060 0.000000 34 H 4.418748 5.252815 5.157680 0.000000 35 H 2.790453 7.032584 4.431224 3.528523 0.000000 36 H 7.750783 9.266408 8.091050 5.310267 5.194024 37 H 9.043798 9.166907 9.002312 5.702568 6.803444 38 H 10.955901 10.101556 10.795757 7.067903 8.924630 39 H 9.443330 8.329704 9.800510 5.026515 8.055898 40 H 7.130438 7.186651 7.784747 2.795168 5.600134 41 H 3.357011 5.088601 4.841911 3.145996 4.416491 42 H 3.376704 7.120412 5.082407 6.901674 5.937982 43 H 2.127786 7.110581 3.742444 6.533516 4.513869 44 H 2.948577 5.147012 2.581321 3.520629 2.464787 45 H 4.132132 4.646104 3.732568 2.361637 3.245276 46 H 4.347505 7.416411 6.336814 2.607518 3.053049 47 H 4.501468 8.586350 6.694002 3.903176 2.518046 48 H 3.199105 7.636109 5.733036 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297289 0.000000 38 H 4.700326 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740901 4.280255 4.940613 2.472531 0.000000 41 H 8.198210 8.838707 10.154482 7.450103 5.522665 42 H 10.988248 12.176655 13.892003 11.657940 9.545075 43 H 9.585847 11.034342 13.026405 11.553239 9.242454 44 H 5.546353 6.652831 8.645542 8.045786 5.849779 45 H 4.817977 5.401892 7.141786 6.379165 4.346108 46 H 5.810456 6.836007 8.392487 6.285622 3.953935 47 H 5.427320 6.972951 8.846547 7.466404 5.083482 48 H 6.717021 8.086099 9.876455 7.999763 5.623574 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625733 6.213781 4.689127 0.000000 45 H 4.473069 7.183198 6.118078 1.769820 0.000000 46 H 3.387631 6.440857 6.183999 4.647813 4.310883 47 H 4.739940 6.824276 6.074692 4.784559 4.893271 48 H 3.332808 5.111113 4.706336 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115486643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717460812 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000267 -0.000001670 -0.000001690 2 9 0.000000121 -0.000000610 -0.000000634 3 9 0.000002455 0.000001691 0.000001045 4 8 0.000000593 0.000000378 0.000000540 5 7 -0.000001182 0.000000508 0.000000852 6 7 -0.000001025 0.000000983 0.000001357 7 7 -0.000001386 0.000001034 0.000001726 8 7 0.000000047 -0.000000521 -0.000000663 9 7 -0.000001294 0.000000503 0.000000832 10 6 -0.000001253 0.000001165 0.000001846 11 6 -0.000001333 0.000000507 0.000000725 12 6 -0.000000647 -0.000000156 0.000000127 13 6 0.000000365 0.000000063 0.000000003 14 6 0.000000544 -0.000000554 -0.000000792 15 6 0.000001611 -0.000000476 -0.000001038 16 6 0.000000074 -0.000000760 -0.000000964 17 6 -0.000000821 -0.000001476 -0.000001482 18 6 -0.000000440 -0.000000913 -0.000000654 19 6 -0.000001024 0.000000209 0.000000744 20 6 -0.000000538 -0.000000574 -0.000000538 21 6 -0.000001374 -0.000000967 -0.000000532 22 6 -0.000001430 -0.000000616 -0.000000163 23 6 -0.000000925 -0.000000058 0.000000187 24 6 -0.000000342 0.000000263 0.000000376 25 6 -0.000000075 0.000000004 0.000000094 26 6 0.000000818 0.000000305 0.000000018 27 6 0.000001446 0.000000897 0.000000534 28 6 0.000001788 0.000001177 0.000000722 29 6 0.000001667 0.000000816 0.000000346 30 6 0.000001118 0.000000232 -0.000000172 31 6 0.000000604 0.000000059 -0.000000235 32 1 -0.000001583 0.000001721 0.000002401 33 1 -0.000001109 0.000000123 0.000000549 34 1 0.000000355 0.000000450 0.000000131 35 1 0.000000533 -0.000000897 -0.000001117 36 1 -0.000001130 -0.000001920 -0.000001732 37 1 -0.000001668 -0.000001401 -0.000000945 38 1 -0.000001961 -0.000000887 -0.000000390 39 1 0.000000027 0.000000774 0.000000788 40 1 0.000000352 0.000000212 0.000000165 41 1 0.000001506 0.000001217 0.000000774 42 1 0.000002020 0.000001006 0.000000448 43 1 0.000000999 -0.000000099 -0.000000350 44 1 -0.000000867 -0.000000441 -0.000000254 45 1 -0.000001037 -0.000000209 0.000000099 46 1 0.000001770 -0.000000032 -0.000000665 47 1 0.000001877 -0.000000832 -0.000001534 48 1 0.000002024 -0.000000228 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002455 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000042 Search for a local minimum. Step number 148 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 54 55 56 57 58 59 60 61 62 63 64 65 67 69 70 71 72 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 93 94 95 96 99 100 101 102 103 104 105 107 108 109 110 111 112 114 115 116 117 118 119 120 123 124 125 126 127 128 129 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 DE= 3.87D-11 DEPred=-2.95D-12 R=-1.31D+01 Trust test=-1.31D+01 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00135 0.00201 0.00291 0.00459 0.00604 Eigenvalues --- 0.00729 0.00763 0.01075 0.01437 0.01535 Eigenvalues --- 0.01581 0.01730 0.01809 0.01985 0.02040 Eigenvalues --- 0.02088 0.02121 0.02149 0.02154 0.02169 Eigenvalues --- 0.02195 0.02231 0.02234 0.02284 0.02316 Eigenvalues --- 0.02353 0.02390 0.02490 0.02562 0.02703 Eigenvalues --- 0.02845 0.03499 0.03749 0.04048 0.04575 Eigenvalues --- 0.04691 0.04952 0.05214 0.05359 0.05564 Eigenvalues --- 0.05569 0.05695 0.05734 0.06254 0.06892 Eigenvalues --- 0.08005 0.08614 0.09127 0.09871 0.11546 Eigenvalues --- 0.12963 0.13651 0.13989 0.14205 0.14296 Eigenvalues --- 0.14715 0.14945 0.15409 0.15475 0.15778 Eigenvalues --- 0.15860 0.15916 0.16042 0.16517 0.16877 Eigenvalues --- 0.18088 0.18475 0.19393 0.20090 0.20844 Eigenvalues --- 0.21039 0.21433 0.22030 0.22115 0.22542 Eigenvalues --- 0.22815 0.23310 0.23970 0.24604 0.24651 Eigenvalues --- 0.25017 0.25172 0.25860 0.27050 0.27931 Eigenvalues --- 0.28396 0.28673 0.29902 0.31184 0.31759 Eigenvalues --- 0.33710 0.34249 0.35210 0.36046 0.37273 Eigenvalues --- 0.38010 0.38359 0.40092 0.42009 0.42499 Eigenvalues --- 0.43187 0.43537 0.45066 0.45324 0.45894 Eigenvalues --- 0.46825 0.47000 0.47208 0.47778 0.47843 Eigenvalues --- 0.48341 0.48944 0.49222 0.49875 0.50248 Eigenvalues --- 0.50578 0.50929 0.51198 0.52478 0.53735 Eigenvalues --- 0.54065 0.55203 0.56495 0.58561 0.60229 Eigenvalues --- 0.60495 0.61984 0.62416 0.63176 0.64537 Eigenvalues --- 0.64694 0.65253 0.67298 0.69421 0.73377 Eigenvalues --- 0.75097 0.77815 1.33680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.40926706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34720686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 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0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.979316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905002 8.064245 6.675673 2 9 0 -1.752089 11.004200 3.035855 3 9 0 2.296313 9.258796 -0.100033 4 8 0 1.182299 8.323107 4.443764 5 7 0 1.088874 11.261547 5.002159 6 7 0 2.345384 11.047022 5.440344 7 7 0 2.230184 12.965965 4.247758 8 7 0 -0.469176 7.321269 6.504810 9 7 0 3.560773 4.031872 12.060187 10 6 0 2.985825 12.095755 4.963099 11 6 0 1.043371 12.403341 4.290509 12 6 0 0.041208 10.303144 5.229384 13 6 0 0.060701 9.131445 4.219258 14 6 0 -1.251240 8.299384 4.378402 15 6 0 -1.236362 7.070977 3.468120 16 6 0 -1.416648 7.872523 5.805721 17 6 0 -2.172768 7.350918 8.051038 18 6 0 -0.872587 7.022494 7.785896 19 6 0 2.813049 4.542580 11.337333 20 6 0 0.073905 6.393683 8.712180 21 6 0 -0.174360 6.353321 10.086973 22 6 0 0.717541 5.746437 10.949453 23 6 0 1.888253 5.170115 10.448217 24 6 0 2.150197 5.213590 9.076947 25 6 0 1.249504 5.820103 8.221399 26 6 0 0.169078 9.642185 2.794994 27 6 0 1.207091 9.217004 1.972980 28 6 0 1.289285 9.684024 0.674068 29 6 0 0.369474 10.570379 0.144972 30 6 0 -0.666699 11.007048 0.957912 31 6 0 -0.744670 10.537906 2.253330 32 1 0 4.037244 12.242213 5.144323 33 1 0 0.133764 12.770099 3.844098 34 1 0 1.064423 7.914943 5.314797 35 1 0 -2.087820 8.945204 4.109635 36 1 0 -2.732581 7.191842 8.956065 37 1 0 -1.064058 6.817172 10.490091 38 1 0 0.522157 5.721149 12.011692 39 1 0 3.056754 4.769689 8.691772 40 1 0 1.444447 5.849696 7.159628 41 1 0 1.945715 8.532848 2.358651 42 1 0 0.472457 10.911542 -0.874150 43 1 0 -1.409212 11.707137 0.604465 44 1 0 -0.910993 10.826165 5.183065 45 1 0 0.174137 9.901053 6.231360 46 1 0 -0.369852 6.454997 3.699074 47 1 0 -2.138619 6.477997 3.608777 48 1 0 -1.178033 7.372884 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818799 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664166 4.216764 4.771020 0.000000 5 N 5.382790 3.464628 5.612600 2.992484 0.000000 6 N 6.163566 4.751072 5.822022 3.125005 1.347904 7 N 7.502784 4.601710 5.714084 4.763677 2.185578 8 N 2.552343 5.219531 7.417944 2.824705 4.495694 9 N 9.330555 12.580876 13.296261 9.059897 10.401646 10 C 7.340833 5.230066 5.844576 4.213703 2.072644 11 C 6.332963 3.368435 5.543905 4.085474 1.346184 12 C 3.972980 2.918727 5.880378 2.416575 1.437975 13 C 3.996033 2.862493 4.865229 1.400641 2.491467 14 C 2.840364 3.060934 5.793271 2.434532 3.826175 15 C 3.749578 3.990373 5.477048 2.893032 5.031985 16 C 1.734580 4.194292 7.112367 2.968581 4.290551 17 C 1.713660 6.218964 9.489607 5.021359 5.935233 18 C 2.539399 6.260223 8.788108 4.133278 5.437470 19 C 8.174919 11.467675 12.382369 8.029509 9.394239 20 C 3.976433 7.537360 9.529064 4.813583 6.204072 21 C 4.692615 8.592915 10.877550 6.129142 7.179260 22 C 6.063023 9.816730 11.701296 7.012789 8.119398 23 C 6.751545 10.110972 11.320309 6.818591 8.209999 24 C 6.280715 9.233299 10.030055 5.663242 7.369402 25 C 4.968435 7.923023 9.064582 4.532115 6.324446 26 C 5.196107 2.367273 3.612935 2.342013 2.887894 27 C 6.352439 3.616700 2.342122 2.627630 3.656509 28 C 7.498999 4.070732 1.339461 4.009258 4.610977 29 C 7.723533 3.611985 2.343712 4.918387 4.958580 30 C 6.809029 2.344339 3.599315 4.772158 4.416190 31 C 5.508463 1.358186 4.052408 3.662861 3.382543 32 H 8.245922 6.284480 6.279721 4.899070 3.110435 33 H 6.276701 2.707046 5.706315 4.608119 2.128161 34 H 4.198882 4.761284 5.713482 0.969118 3.361264 35 H 2.833447 2.346313 6.086072 3.345493 4.031554 36 H 2.447653 7.109454 10.562906 6.080041 6.841008 37 H 4.415206 8.577309 11.375603 6.623596 7.382748 38 H 6.760814 10.660604 12.741917 8.029913 8.952694 39 H 7.103610 9.694509 9.900818 5.846874 7.722047 40 H 4.904706 7.334322 8.065378 3.682717 5.836886 41 H 6.510432 4.498883 2.587479 2.230357 3.894626 42 H 8.747237 4.499481 2.580170 5.956852 5.918909 43 H 7.236548 2.554084 4.496844 5.736533 5.077273 44 H 3.719160 2.312931 6.376094 3.345704 2.054690 45 H 3.612807 3.890827 6.708403 2.588784 2.049054 46 H 4.228097 4.800593 5.422447 2.540388 5.189300 47 H 3.536860 4.578664 6.415351 3.889747 5.936377 48 H 4.640890 3.726992 4.690207 3.248674 5.187283 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651573 0.000000 9 N 9.721719 11.942468 7.610705 0.000000 10 C 1.318245 1.356455 6.091767 10.757576 0.000000 11 C 2.203851 1.314115 5.746162 11.695585 2.078488 12 C 2.430450 3.584108 3.283105 9.918470 3.457620 13 C 3.221842 4.405794 2.963318 9.986807 4.230460 14 C 4.648972 5.823604 2.467781 10.018830 5.719006 15 C 5.703290 6.882999 3.142087 10.299140 6.731287 16 C 4.935973 6.455214 1.300119 8.868126 6.158529 17 C 6.394577 8.085771 2.300854 7.743567 7.658978 18 C 5.661605 7.580927 1.375931 6.846026 6.970904 19 C 8.792096 11.025208 6.468956 1.158634 9.884896 20 C 6.125201 8.232588 2.455165 5.380107 7.419469 21 C 7.069024 9.143595 3.722329 4.820157 8.319640 22 C 7.816416 9.966062 4.862432 3.501061 9.016396 23 C 7.734713 9.966839 5.073006 2.586768 8.902566 24 C 6.876911 9.133826 4.233121 3.505125 8.061403 25 C 6.021287 8.234980 2.855527 4.824524 7.281150 26 C 3.702398 4.172073 4.422302 11.350023 4.319114 27 C 4.082559 4.502893 5.190488 11.583486 4.515741 28 C 5.068579 4.942437 6.532408 12.913179 5.204851 29 C 5.672070 5.102345 7.190799 13.960975 5.690906 30 C 5.400596 4.801288 6.662736 13.776251 5.528809 31 C 4.468187 4.327005 5.338327 12.531551 4.866861 32 H 2.092487 2.143154 6.809878 10.745506 1.076928 33 H 3.226183 2.143895 6.093658 12.474179 3.137062 34 H 3.386228 5.292485 2.029903 8.173756 4.614615 35 H 5.083475 5.901759 3.315726 10.920564 6.032930 36 H 7.280689 8.951966 3.338923 7.695927 8.525979 37 H 7.417268 9.360898 4.060845 5.622470 8.649430 38 H 8.652843 10.755621 5.819697 3.476952 9.817736 39 H 7.105121 9.360097 4.870887 3.484915 8.220662 40 H 5.547957 7.729014 2.501253 5.639042 6.798077 41 H 3.997204 4.827233 4.948763 10.816053 4.534235 42 H 6.587795 5.791735 8.259890 14.972128 6.464739 43 H 6.157798 5.301268 7.411720 14.657559 6.202021 44 H 3.273982 3.914146 3.771804 10.651475 4.104319 45 H 2.579392 4.189952 2.672810 8.938222 3.785604 46 H 5.611704 7.032350 2.938103 9.551417 6.684047 47 H 6.658597 7.847832 3.447486 10.482983 7.723557 48 H 5.917145 6.798890 4.142325 11.246173 6.789012 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702705 2.531728 1.561679 0.000000 15 C 5.857271 3.896298 2.547962 1.528993 0.000000 16 C 5.373628 2.892304 2.506852 1.498936 2.477774 17 C 7.071925 4.645326 4.779247 3.903467 4.685976 18 C 6.696427 4.258336 4.247305 3.658529 4.333344 19 C 10.704254 8.841619 8.905060 8.891498 9.204078 20 C 7.523764 5.235916 5.261355 4.916232 5.447540 21 C 8.466676 6.264482 6.496407 6.126550 6.741818 22 C 9.421362 7.344398 7.562092 7.319313 7.844903 23 C 9.536810 7.549554 7.604736 7.516075 7.880244 24 C 8.707903 6.719757 6.581240 6.570253 6.810111 25 C 7.670294 5.523566 5.328730 5.212406 5.507983 26 C 3.259591 2.525762 1.516947 2.515473 3.006572 27 C 3.943411 3.625349 2.523350 3.559702 3.579293 28 C 4.531424 4.763603 3.792510 4.700382 4.584063 29 C 4.582507 5.102002 4.331937 5.070115 5.086043 30 C 3.997521 4.386580 3.831889 4.401464 4.703011 31 C 3.290446 3.087008 2.547868 3.127864 3.706356 32 H 3.117408 4.442469 5.132789 6.640829 7.573788 33 H 1.077581 2.830805 3.658673 4.710734 5.873551 34 H 4.603838 2.599570 1.920297 2.527237 3.068568 35 H 4.668596 2.762354 2.159362 1.090497 2.156212 36 H 7.948896 5.591266 5.831108 4.937208 5.689537 37 H 8.607052 6.406921 6.778221 6.291639 7.028669 38 H 10.224481 8.199127 8.518514 8.249809 8.826497 39 H 9.038665 7.190325 6.928537 7.044340 7.142361 40 H 7.165401 5.052536 4.618485 4.582895 4.722871 41 H 4.418939 3.873268 2.715411 3.788723 3.673364 42 H 5.406025 6.148923 5.411201 6.114230 6.043617 43 H 4.481829 5.046266 4.675636 5.087273 5.452007 44 H 2.665273 1.087374 2.178345 2.673551 4.141055 45 H 3.283887 1.087797 2.157249 2.833814 4.199326 46 H 6.142458 4.161617 2.760315 2.154088 1.087939 47 H 6.760143 4.691456 3.500069 2.167306 1.088796 48 H 5.807264 4.235993 2.801831 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718652 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709604 3.022228 2.496051 3.710363 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449280 2.415918 25 C 4.142015 3.752913 2.477635 3.712921 1.397101 26 C 3.835454 6.193557 5.732098 10.294081 6.750919 27 C 4.835446 7.200591 6.552169 10.588694 7.394056 28 C 6.077621 8.476373 7.895285 11.935725 8.770105 29 C 6.520179 8.906953 8.515510 12.945052 9.535680 30 C 5.821419 8.120836 7.908250 12.713393 9.053192 31 C 4.491693 6.768293 6.556201 11.450782 7.717603 32 H 7.019728 8.422471 7.637395 9.956725 7.914731 33 H 5.498908 7.237815 7.041695 11.446362 8.022499 34 H 2.529530 4.276043 3.264169 7.120496 3.851956 35 H 2.116087 4.252484 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731867 2.718729 4.574226 2.152968 38 H 6.848463 5.060192 4.636395 2.663075 3.397059 39 H 6.161834 5.866956 4.619033 2.666452 3.396345 40 H 3.756429 4.016531 2.671388 4.586375 2.141197 41 H 4.860433 7.124755 6.299125 9.863632 6.960390 42 H 7.577931 9.966657 9.588025 13.970052 10.605075 43 H 6.461996 8.660897 8.591088 13.577659 9.806502 44 H 3.060619 4.679177 4.609134 9.551280 5.750789 45 H 2.612795 3.914381 3.434867 7.857992 4.297227 46 H 2.746475 4.795078 4.156550 8.493009 5.033081 47 H 2.700465 4.527344 4.398595 9.380588 5.563011 48 H 3.426835 5.714413 5.382093 10.168009 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006718 9.053887 9.029218 7.937268 6.724693 27 C 8.714698 9.636470 9.416524 8.208722 7.112206 28 C 10.091513 11.018849 10.782770 9.556900 8.479014 29 C 10.813081 11.837583 11.731427 10.566283 9.411070 30 C 10.258622 11.376336 11.430811 10.364255 9.128771 31 C 8.899549 10.035876 10.144044 9.126355 7.864620 32 H 8.766210 9.322825 9.097473 8.272123 7.647443 33 H 8.957872 10.007932 10.220194 9.410077 8.289034 34 H 5.171742 6.047486 5.879181 4.757099 3.587610 35 H 6.790269 8.055139 8.380815 7.520633 6.149031 36 H 2.920028 4.238648 5.259848 5.269688 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304939 9.114515 8.760842 7.496318 6.497346 42 H 11.888733 12.904881 12.773584 11.589038 10.452538 43 H 10.959296 12.127317 12.268064 11.252489 9.987173 44 H 6.678119 7.855380 8.218789 7.485600 6.241784 45 H 5.251057 6.310033 6.565199 5.828764 4.665921 46 H 6.391699 7.365628 7.231935 6.067393 4.845289 47 H 6.770590 7.910649 8.043891 7.063537 5.760944 48 H 7.795470 8.883882 8.868131 7.746129 6.474172 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382614 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219406 5.217190 5.837704 6.421922 6.417066 33 H 3.299349 4.156633 4.572546 4.310204 3.475508 34 H 3.183460 3.589353 4.971577 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237583 8.269569 9.538232 9.933409 9.099127 37 H 8.289501 9.135561 10.493396 11.097885 10.419951 38 H 10.022310 10.652036 12.034724 12.820194 12.310164 39 H 8.176300 8.266924 9.568606 10.673203 10.610435 40 H 5.921113 6.188410 7.535824 8.523252 8.337656 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373384 2.160342 1.079989 44 H 2.875976 4.168971 5.145557 5.204555 4.236072 45 H 3.446106 4.434943 5.672227 6.126196 5.453392 46 H 3.356483 3.618678 4.725464 5.487678 5.321959 47 H 3.999975 4.622961 5.535491 5.919127 5.450315 48 H 2.664983 3.048431 3.806703 4.220465 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842020 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252808 5.157676 0.000000 35 H 2.790453 7.032585 4.431226 3.528525 0.000000 36 H 7.750781 9.266399 8.091050 5.310268 5.194023 37 H 9.043788 9.166874 9.002296 5.702560 6.803441 38 H 10.955895 10.101528 10.795746 7.067898 8.924629 39 H 9.443341 8.329729 9.800530 5.026526 8.055901 40 H 7.130450 7.186677 7.784768 2.795186 5.600138 41 H 3.357011 5.088600 4.841902 3.145995 4.416491 42 H 3.376704 7.120422 5.082402 6.901673 5.937981 43 H 2.127786 7.110591 3.742443 6.533517 4.513868 44 H 2.948576 5.147013 2.581323 3.520630 2.464789 45 H 4.132132 4.646103 3.732570 2.361637 3.245276 46 H 4.347507 7.416408 6.336811 2.607518 3.053049 47 H 4.501466 8.586348 6.694001 3.903178 2.518045 48 H 3.199104 7.636105 5.733032 3.698600 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297298 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740897 4.280256 4.940613 2.472531 0.000000 41 H 8.198209 8.838698 10.154475 7.450114 5.522677 42 H 10.988247 12.176646 13.891996 11.657951 9.545085 43 H 9.585846 11.034332 13.026399 11.553250 9.242465 44 H 5.546352 6.652817 8.645534 8.045803 5.849799 45 H 4.817972 5.401873 7.141775 6.379185 4.346132 46 H 5.810455 6.836008 8.392486 6.285613 3.953923 47 H 5.427325 6.972962 8.846554 7.466395 5.083471 48 H 6.717023 8.086100 9.876455 7.999756 5.623567 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625732 6.213781 4.689127 0.000000 45 H 4.473070 7.183200 6.118079 1.769820 0.000000 46 H 3.387631 6.440858 6.184000 4.647813 4.310882 47 H 4.739938 6.824271 6.074688 4.784560 4.893271 48 H 3.332803 5.111109 4.706335 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116310497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718284626 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000006 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 -0.000001612 -0.000001625 2 9 0.000000042 -0.000000567 -0.000000490 3 9 0.000002444 0.000001682 0.000001044 4 8 0.000000659 0.000000433 0.000000358 5 7 -0.000001122 0.000000288 0.000001040 6 7 -0.000001144 0.000001052 0.000001369 7 7 -0.000001197 0.000001320 0.000001895 8 7 0.000000157 -0.000000502 -0.000000627 9 7 -0.000001259 0.000000492 0.000000899 10 6 -0.000001381 0.000001143 0.000001575 11 6 -0.000001224 0.000000418 0.000000735 12 6 -0.000000746 -0.000000044 0.000000177 13 6 0.000000372 0.000000008 0.000000063 14 6 0.000000651 -0.000000482 -0.000000924 15 6 0.000001566 -0.000000524 -0.000001065 16 6 -0.000000092 -0.000000900 -0.000000902 17 6 -0.000000881 -0.000001513 -0.000001360 18 6 -0.000000480 -0.000000971 -0.000000811 19 6 -0.000001177 0.000000275 0.000000484 20 6 -0.000000482 -0.000000575 -0.000000455 21 6 -0.000001430 -0.000001035 -0.000000534 22 6 -0.000001456 -0.000000599 -0.000000159 23 6 -0.000000822 -0.000000079 0.000000289 24 6 -0.000000291 0.000000251 0.000000356 25 6 -0.000000034 0.000000049 0.000000131 26 6 0.000000812 0.000000412 0.000000027 27 6 0.000001456 0.000000877 0.000000422 28 6 0.000001726 0.000001278 0.000000704 29 6 0.000001752 0.000000780 0.000000334 30 6 0.000001135 0.000000246 -0.000000227 31 6 0.000000697 -0.000000103 -0.000000329 32 1 -0.000001662 0.000001711 0.000002372 33 1 -0.000001082 0.000000106 0.000000530 34 1 0.000000275 0.000000370 0.000000331 35 1 0.000000588 -0.000000888 -0.000001113 36 1 -0.000001071 -0.000001915 -0.000001759 37 1 -0.000001669 -0.000001404 -0.000000988 38 1 -0.000001981 -0.000000907 -0.000000451 39 1 -0.000000029 0.000000843 0.000000824 40 1 0.000000334 0.000000229 0.000000216 41 1 0.000001430 0.000001276 0.000000744 42 1 0.000002035 0.000000971 0.000000518 43 1 0.000001035 -0.000000128 -0.000000321 44 1 -0.000000854 -0.000000453 -0.000000267 45 1 -0.000001004 -0.000000172 -0.000000014 46 1 0.000001744 -0.000000029 -0.000000702 47 1 0.000001891 -0.000000846 -0.000001523 48 1 0.000002014 -0.000000260 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000064 Search for a local minimum. Step number 149 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 DE= -8.19D-12 DEPred=-1.98D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00209 0.00244 0.00357 0.00650 0.00754 Eigenvalues --- 0.00793 0.00943 0.01084 0.01442 0.01508 Eigenvalues --- 0.01586 0.01758 0.01848 0.01966 0.02011 Eigenvalues --- 0.02060 0.02121 0.02122 0.02157 0.02164 Eigenvalues --- 0.02188 0.02216 0.02240 0.02282 0.02291 Eigenvalues --- 0.02346 0.02357 0.02476 0.02493 0.02684 Eigenvalues --- 0.02724 0.03143 0.03868 0.04377 0.04545 Eigenvalues --- 0.04854 0.04997 0.05207 0.05445 0.05546 Eigenvalues --- 0.05633 0.05771 0.05855 0.06208 0.06507 Eigenvalues --- 0.08022 0.08186 0.08847 0.09742 0.11637 Eigenvalues --- 0.12104 0.13150 0.13636 0.14052 0.14154 Eigenvalues --- 0.14422 0.14547 0.15372 0.15533 0.15670 Eigenvalues --- 0.15849 0.15876 0.15960 0.16496 0.17270 Eigenvalues --- 0.17837 0.18164 0.19316 0.20226 0.20844 Eigenvalues --- 0.20918 0.21458 0.21902 0.22071 0.22545 Eigenvalues --- 0.22715 0.22991 0.23426 0.23965 0.24215 Eigenvalues --- 0.24823 0.25094 0.25238 0.26271 0.27007 Eigenvalues --- 0.27457 0.28432 0.29099 0.30204 0.31757 Eigenvalues --- 0.32734 0.34780 0.34926 0.35763 0.36704 Eigenvalues --- 0.37668 0.38002 0.38803 0.39450 0.41811 Eigenvalues --- 0.42604 0.44099 0.44792 0.45477 0.45662 Eigenvalues --- 0.46340 0.46759 0.46945 0.47229 0.48156 Eigenvalues --- 0.48282 0.48870 0.49128 0.49679 0.49944 Eigenvalues --- 0.50145 0.50580 0.52115 0.52560 0.53359 Eigenvalues --- 0.53470 0.55169 0.57326 0.57947 0.60480 Eigenvalues --- 0.60579 0.62108 0.62297 0.63121 0.64262 Eigenvalues --- 0.64577 0.65350 0.67236 0.67715 0.71129 Eigenvalues --- 0.73782 0.76159 1.33983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.08226975D-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= 2.08909458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 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2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 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0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.580908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064255 6.675678 2 9 0 -1.752081 11.004201 3.035855 3 9 0 2.296315 9.258786 -0.100033 4 8 0 1.182299 8.323101 4.443767 5 7 0 1.088872 11.261550 5.002157 6 7 0 2.345385 11.047029 5.440335 7 7 0 2.230172 12.965978 4.247759 8 7 0 -0.469177 7.321268 6.504811 9 7 0 3.560774 4.031867 12.060182 10 6 0 2.985820 12.095767 4.963091 11 6 0 1.043362 12.403347 4.290512 12 6 0 0.041210 10.303142 5.229384 13 6 0 0.060703 9.131442 4.219258 14 6 0 -1.251240 8.299385 4.378403 15 6 0 -1.236368 7.070977 3.468122 16 6 0 -1.416648 7.872526 5.805723 17 6 0 -2.172766 7.350925 8.051042 18 6 0 -0.872587 7.022495 7.785897 19 6 0 2.813049 4.542576 11.337329 20 6 0 0.073905 6.393682 8.712180 21 6 0 -0.174363 6.353312 10.086973 22 6 0 0.717539 5.746428 10.949451 23 6 0 1.888253 5.170113 10.448215 24 6 0 2.150199 5.213595 9.076946 25 6 0 1.249506 5.820109 8.221399 26 6 0 0.169082 9.642182 2.794994 27 6 0 1.207094 9.216997 1.972980 28 6 0 1.289289 9.684018 0.674068 29 6 0 0.369480 10.570375 0.144972 30 6 0 -0.666691 11.007046 0.957912 31 6 0 -0.744664 10.537905 2.253329 32 1 0 4.037238 12.242228 5.144312 33 1 0 0.133751 12.770103 3.844106 34 1 0 1.064418 7.914937 5.314799 35 1 0 -2.087817 8.945209 4.109637 36 1 0 -2.732578 7.191854 8.956070 37 1 0 -1.064064 6.817158 10.490090 38 1 0 0.522152 5.721134 12.011689 39 1 0 3.056758 4.769698 8.691770 40 1 0 1.444451 5.849706 7.159629 41 1 0 1.945716 8.532839 2.358651 42 1 0 0.472465 10.911537 -0.874150 43 1 0 -1.409202 11.707138 0.604465 44 1 0 -0.910992 10.826161 5.183068 45 1 0 0.174144 9.901052 6.231359 46 1 0 -0.369858 6.454996 3.699073 47 1 0 -2.138625 6.477998 3.608785 48 1 0 -1.178043 7.372883 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216764 4.771023 0.000000 5 N 5.382784 3.464619 5.612604 2.992492 0.000000 6 N 6.163566 4.751062 5.822019 3.125012 1.347904 7 N 7.502776 4.601697 5.714101 4.763691 2.185579 8 N 2.552343 5.219530 7.417944 2.824702 4.495698 9 N 9.330554 12.580872 13.296254 9.059890 10.401651 10 C 7.340830 5.230054 5.844579 4.213715 2.072645 11 C 6.332953 3.368424 5.543920 4.085486 1.346184 12 C 3.972974 2.918724 5.880380 2.416576 1.437975 13 C 3.996032 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749580 3.990372 5.477052 2.893035 5.031989 16 C 1.734580 4.194291 7.112368 2.968580 4.290551 17 C 1.713660 6.218963 9.489607 5.021356 5.935231 18 C 2.539398 6.260223 8.788107 4.133275 5.437473 19 C 8.174917 11.467671 12.382363 8.029503 9.394243 20 C 3.976433 7.537359 9.529062 4.813579 6.204077 21 C 4.692614 8.592917 10.877551 6.129141 7.179270 22 C 6.063022 9.816731 11.701295 7.012787 8.119407 23 C 6.751544 10.110969 11.320305 6.818585 8.210004 24 C 6.280715 9.233293 10.030049 5.663234 7.369402 25 C 4.968436 7.923018 9.064576 4.532107 6.324445 26 C 5.196107 2.367273 3.612935 2.342014 2.887894 27 C 6.352440 3.616700 2.342121 2.627633 3.656513 28 C 7.499001 4.070732 1.339461 4.009261 4.610979 29 C 7.723533 3.611985 2.343712 4.918389 4.958578 30 C 6.809030 2.344340 3.599315 4.772159 4.416185 31 C 5.508462 1.358186 4.052408 3.662861 3.382539 32 H 8.245920 6.284467 6.279721 4.899081 3.110435 33 H 6.276687 2.707035 5.706335 4.608130 2.128161 34 H 4.198876 4.761283 5.713485 0.969119 3.361274 35 H 2.833449 2.346311 6.086072 3.345492 4.031548 36 H 2.447652 7.109452 10.562906 6.080038 6.841004 37 H 4.415204 8.577314 11.375606 6.623597 7.382761 38 H 6.760812 10.660606 12.741917 8.029911 8.952705 39 H 7.103610 9.694501 9.900808 5.846863 7.722044 40 H 4.904707 7.334313 8.065370 3.682705 5.836881 41 H 6.510432 4.498882 2.587479 2.230360 3.894634 42 H 8.747238 4.499481 2.580169 5.956853 5.918906 43 H 7.236548 2.554084 4.496843 5.736533 5.077265 44 H 3.719149 2.312932 6.376099 3.345704 2.054689 45 H 3.612805 3.890827 6.708401 2.588781 2.049054 46 H 4.228101 4.800591 5.422446 2.540389 5.189305 47 H 3.536860 4.578666 6.415357 3.889748 5.936379 48 H 4.640889 3.726991 4.690215 3.248681 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789171 6.651579 0.000000 9 N 9.721730 11.942478 7.610703 0.000000 10 C 1.318245 1.356455 6.091776 10.757591 0.000000 11 C 2.203851 1.314115 5.746166 11.695590 2.078487 12 C 2.430451 3.584108 3.283105 9.918468 3.457621 13 C 3.221843 4.405799 2.963318 9.986803 4.230463 14 C 4.648974 5.823606 2.467782 10.018828 5.719008 15 C 5.703295 6.883006 3.142087 10.299138 6.731294 16 C 4.935977 6.455215 1.300120 8.868125 6.158532 17 C 6.394581 8.085768 2.300854 7.743567 7.658980 18 C 5.661615 7.580931 1.375931 6.846025 6.970913 19 C 8.792107 11.025218 6.468954 1.158634 9.884910 20 C 6.125213 8.232594 2.455164 5.380106 7.419481 21 C 7.069042 9.143607 3.722330 4.820157 8.319658 22 C 7.816432 9.966074 4.862432 3.501061 9.016414 23 C 7.734725 9.966848 5.073005 2.586768 8.902580 24 C 6.876918 9.133832 4.233119 3.505124 8.061412 25 C 6.021293 8.234984 2.855525 4.824523 7.281157 26 C 3.702394 4.172078 4.422302 11.350018 4.319113 27 C 4.082558 4.502906 5.190488 11.583481 4.515744 28 C 5.068574 4.942448 6.532408 12.913173 5.204850 29 C 5.672060 5.102348 7.190799 13.960969 5.690898 30 C 5.400585 4.801283 6.662736 13.776247 5.528797 31 C 4.468178 4.327001 5.338327 12.531547 4.866852 32 H 2.092486 2.143154 6.809888 10.745525 1.076927 33 H 3.226183 2.143895 6.093658 12.474180 3.137061 34 H 3.386243 5.292501 2.029897 8.173751 4.614632 35 H 5.083472 5.901753 3.315726 10.920562 6.032926 36 H 7.280692 8.951960 3.338923 7.695927 8.525979 37 H 7.417290 9.360912 4.060846 5.622469 8.649451 38 H 8.652863 10.755635 5.819696 3.476952 9.817757 39 H 7.105122 9.360100 4.870885 3.484914 8.220667 40 H 5.547956 7.729014 2.501250 5.639041 6.798079 41 H 3.997207 4.827252 4.948763 10.816047 4.534245 42 H 6.587785 5.791737 8.259890 14.972122 6.464729 43 H 6.157784 5.301256 7.411719 14.657554 6.202005 44 H 3.273982 3.914144 3.771800 10.651470 4.104318 45 H 2.579394 4.189951 2.672811 8.938219 3.785604 46 H 5.611712 7.032361 2.938104 9.551416 6.684056 47 H 6.658601 7.847838 3.447482 10.482977 7.723562 48 H 5.917152 6.798900 4.142326 11.246173 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417025 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857275 3.896299 2.547964 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498937 2.477774 17 C 7.071919 4.645323 4.779246 3.903468 4.685976 18 C 6.696428 4.258336 4.247305 3.658530 4.333344 19 C 10.704258 8.841617 8.905056 8.891496 9.204076 20 C 7.523767 5.235916 5.261354 4.916232 5.447540 21 C 8.466684 6.264487 6.496409 6.126551 6.741816 22 C 9.421370 7.344401 7.562093 7.319314 7.844901 23 C 9.536814 7.549553 7.604733 7.516074 7.880243 24 C 8.707904 6.719752 6.581235 6.570251 6.810112 25 C 7.670293 5.523560 5.328725 5.212404 5.507984 26 C 3.259597 2.525762 1.516947 2.515473 3.006574 27 C 3.943424 3.625350 2.523351 3.559702 3.579296 28 C 4.531435 4.763604 3.792511 4.700383 4.584067 29 C 4.582511 5.102002 4.331937 5.070115 5.086046 30 C 3.997519 4.386579 3.831889 4.401464 4.703013 31 C 3.290445 3.087007 2.547868 3.127863 3.706357 32 H 3.117407 4.442469 5.132791 6.640831 7.573796 33 H 1.077581 2.830805 3.658678 4.710732 5.873553 34 H 4.603851 2.599572 1.920297 2.527234 3.068567 35 H 4.668589 2.762350 2.159361 1.090497 2.156212 36 H 7.948888 5.591261 5.831107 4.937208 5.689537 37 H 8.607063 6.406929 6.778226 6.291641 7.028666 38 H 10.224491 8.199132 8.518516 8.249809 8.826494 39 H 9.038664 7.190316 6.928529 7.044336 7.142361 40 H 7.165397 5.052526 4.618477 4.582892 4.722872 41 H 4.418955 3.873271 2.715411 3.788724 3.673368 42 H 5.406029 6.148923 5.411200 6.114230 6.043620 43 H 4.481821 5.046264 4.675635 5.087273 5.452008 44 H 2.665272 1.087374 2.178346 2.673547 4.141053 45 H 3.283887 1.087797 2.157248 2.833815 4.199328 46 H 6.142465 4.161618 2.760315 2.154088 1.087939 47 H 6.760145 4.691455 3.500070 2.167306 1.088796 48 H 5.807271 4.235995 2.801835 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718650 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195600 4.259284 1.428136 2.793349 24 C 5.522066 4.930385 3.751822 2.449278 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193557 5.732097 10.294077 6.750918 27 C 4.835447 7.200591 6.552169 10.588689 7.394055 28 C 6.077622 8.476373 7.895285 11.935720 8.770104 29 C 6.520180 8.906953 8.515510 12.945047 9.535679 30 C 5.821419 8.120836 7.908250 12.713389 9.053192 31 C 4.491693 6.768293 6.556201 11.450779 7.717603 32 H 7.019732 8.422475 7.637406 9.956744 7.914745 33 H 5.498903 7.237805 7.041692 11.446363 8.022498 34 H 2.529525 4.276037 3.264164 7.120491 3.851951 35 H 2.116087 4.252485 4.323019 9.779631 5.689177 36 H 3.481332 1.075996 2.203985 6.591133 2.927952 37 H 4.814708 2.731864 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586374 2.141196 41 H 4.860434 7.124755 6.299125 9.863627 6.960388 42 H 7.577931 9.966657 9.588025 13.970047 10.605073 43 H 6.461996 8.660897 8.591088 13.577655 9.806501 44 H 3.060612 4.679168 4.609128 9.551274 5.750785 45 H 2.612796 3.914381 3.434868 7.857990 4.297227 46 H 2.746477 4.795081 4.156552 8.493009 5.033083 47 H 2.700463 4.527341 4.398590 9.380583 5.563007 48 H 3.426835 5.714412 5.382092 10.168008 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006720 9.053887 9.029216 7.937262 6.724688 27 C 8.714700 9.636470 9.416520 8.208716 7.112200 28 C 10.091514 11.018848 10.782766 9.556894 8.479009 29 C 10.813083 11.837583 11.731424 10.566277 9.411065 30 C 10.258624 11.376337 11.430808 10.364249 9.128766 31 C 8.899552 10.035877 10.144042 9.126350 7.864615 32 H 8.766232 9.322847 9.097491 8.272135 7.647453 33 H 8.957875 10.007934 10.220195 9.410074 8.289030 34 H 5.171740 6.047484 5.879177 4.757092 3.587602 35 H 6.790271 8.055140 8.380814 7.520631 6.149029 36 H 2.920026 4.238646 5.259848 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114514 8.760838 7.496312 6.497341 42 H 11.888734 12.904881 12.773580 11.589032 10.452533 43 H 10.959299 12.127317 12.268061 11.252483 9.987168 44 H 6.678119 7.855379 8.218785 7.485592 6.241776 45 H 5.251063 6.310037 6.565198 5.828757 4.665914 46 H 6.391699 7.365629 7.231936 6.067395 4.845292 47 H 6.770583 7.910642 8.043887 7.063535 5.760943 48 H 7.795469 8.883881 8.868131 7.746131 6.474173 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219403 5.217192 5.837700 6.421911 6.417053 33 H 3.299359 4.156650 4.572562 4.310216 3.475513 34 H 3.183460 3.589356 4.971579 5.853324 5.616079 35 H 2.703267 3.936446 4.873789 4.939438 4.025437 36 H 7.237582 8.269569 9.538231 9.933409 9.099127 37 H 8.289506 9.135565 10.493400 11.097890 10.419956 38 H 10.022312 10.652037 12.034725 12.820195 12.310166 39 H 8.176291 8.266914 9.568596 10.673194 10.610426 40 H 5.921104 6.188402 7.535816 8.523244 8.337648 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393713 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875980 4.168976 5.145562 5.204560 4.236076 45 H 3.446106 4.434942 5.672226 6.126195 5.453391 46 H 3.356482 3.618677 4.725464 5.487677 5.321958 47 H 3.999978 4.622965 5.535497 5.919133 5.450321 48 H 2.664989 3.048439 3.806710 4.220470 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842010 0.000000 33 H 2.878348 4.148060 0.000000 34 H 4.418748 5.252826 5.157685 0.000000 35 H 2.790452 7.032581 4.431217 3.528521 0.000000 36 H 7.750780 9.266401 8.091037 5.310262 5.194024 37 H 9.043794 9.166898 9.002301 5.702560 6.803444 38 H 10.955897 10.101553 10.795751 7.067896 8.924630 39 H 9.443333 8.329736 9.800525 5.026517 8.055898 40 H 7.130442 7.186681 7.784762 2.795174 5.600135 41 H 3.357011 5.088609 4.841921 3.145998 4.416491 42 H 3.376703 7.120409 5.082413 6.901674 5.937981 43 H 2.127786 7.110572 3.742442 6.533516 4.513868 44 H 2.948580 5.147012 2.581321 3.520628 2.464783 45 H 4.132132 4.646103 3.732568 2.361636 3.245275 46 H 4.347505 7.416419 6.336816 2.607517 3.053049 47 H 4.501470 8.586354 6.694001 3.903174 2.518048 48 H 3.199106 7.636114 5.733038 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297292 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281170 4.940366 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838702 10.154475 7.450104 5.522668 42 H 10.988246 12.176650 13.891997 11.657941 9.545077 43 H 9.585845 11.034338 13.026401 11.553241 9.242457 44 H 5.546342 6.652821 8.645534 8.045792 5.849787 45 H 4.817970 5.401884 7.141781 6.379175 4.346121 46 H 5.810458 6.836007 8.392486 6.285615 3.953927 47 H 5.427323 6.972953 8.846546 7.466394 5.083471 48 H 6.717022 8.086099 9.876453 7.999757 5.623569 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625736 6.213785 4.689130 0.000000 45 H 4.473069 7.183198 6.118078 1.769820 0.000000 46 H 3.387631 6.440856 6.183998 4.647812 4.310883 47 H 4.739942 6.824277 6.074693 4.784556 4.893271 48 H 3.332811 5.111114 4.706336 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115914739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717888910 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000006 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000450 -0.000001608 -0.000001802 2 9 0.000000086 -0.000000600 -0.000000755 3 9 0.000002434 0.000001751 0.000001069 4 8 0.000000527 0.000000568 0.000000510 5 7 -0.000000640 0.000000413 0.000000722 6 7 -0.000001249 0.000000909 0.000001295 7 7 -0.000001416 0.000001063 0.000001328 8 7 -0.000000136 -0.000000513 -0.000000660 9 7 -0.000001256 0.000000493 0.000000892 10 6 -0.000001433 0.000001089 0.000002165 11 6 -0.000001359 0.000000423 0.000001043 12 6 -0.000000628 -0.000000044 0.000000188 13 6 0.000000383 0.000000006 -0.000000091 14 6 0.000000533 -0.000000581 -0.000000656 15 6 0.000001733 -0.000000395 -0.000000958 16 6 0.000000214 -0.000000861 -0.000000940 17 6 -0.000000761 -0.000001558 -0.000001434 18 6 -0.000000222 -0.000000807 -0.000000776 19 6 -0.000000999 0.000000169 0.000000758 20 6 -0.000000700 -0.000000663 -0.000000544 21 6 -0.000001233 -0.000000835 -0.000000579 22 6 -0.000001397 -0.000000737 -0.000000236 23 6 -0.000001018 0.000000008 0.000000155 24 6 -0.000000302 0.000000312 0.000000410 25 6 -0.000000144 -0.000000051 -0.000000011 26 6 0.000000922 0.000000259 0.000000082 27 6 0.000001384 0.000000891 0.000000684 28 6 0.000001929 0.000000967 0.000000701 29 6 0.000001647 0.000000874 0.000000242 30 6 0.000000998 0.000000241 -0.000000022 31 6 0.000000671 0.000000061 -0.000000116 32 1 -0.000001489 0.000001746 0.000002362 33 1 -0.000001178 0.000000231 0.000000497 34 1 0.000000408 0.000000459 0.000000044 35 1 0.000000427 -0.000000936 -0.000001144 36 1 -0.000001205 -0.000001937 -0.000001607 37 1 -0.000001762 -0.000001366 -0.000000907 38 1 -0.000001963 -0.000000892 -0.000000266 39 1 0.000000098 0.000000725 0.000000792 40 1 0.000000364 0.000000266 0.000000186 41 1 0.000001501 0.000001219 0.000000790 42 1 0.000002054 0.000001045 0.000000359 43 1 0.000000915 -0.000000030 -0.000000423 44 1 -0.000000885 -0.000000565 -0.000000277 45 1 -0.000001039 -0.000000159 0.000000095 46 1 0.000001763 -0.000000014 -0.000000666 47 1 0.000001852 -0.000000802 -0.000001540 48 1 0.000002021 -0.000000233 -0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000055 Search for a local minimum. Step number 150 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 120 122 123 124 125 126 127 128 129 130 132 133 134 135 136 137 138 139 140 141 142 143 144 146 147 148 149 150 DE= 5.05D-11 DEPred=-6.58D-12 R=-7.67D+00 Trust test=-7.67D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00156 0.00212 0.00387 0.00637 0.00737 Eigenvalues --- 0.00799 0.00847 0.01056 0.01388 0.01534 Eigenvalues --- 0.01583 0.01792 0.01933 0.01976 0.02013 Eigenvalues --- 0.02102 0.02108 0.02149 0.02166 0.02193 Eigenvalues --- 0.02226 0.02232 0.02264 0.02280 0.02314 Eigenvalues --- 0.02349 0.02427 0.02526 0.02579 0.02715 Eigenvalues --- 0.02754 0.03352 0.03962 0.04369 0.04677 Eigenvalues --- 0.04996 0.05049 0.05177 0.05394 0.05524 Eigenvalues --- 0.05595 0.05709 0.05764 0.06223 0.06944 Eigenvalues --- 0.07888 0.08420 0.09144 0.10123 0.11924 Eigenvalues --- 0.13076 0.13162 0.13977 0.14067 0.14407 Eigenvalues --- 0.14849 0.14969 0.15441 0.15486 0.15754 Eigenvalues --- 0.15860 0.15921 0.15966 0.16535 0.17245 Eigenvalues --- 0.18334 0.18579 0.19322 0.20227 0.20932 Eigenvalues --- 0.21233 0.21588 0.22019 0.22123 0.22502 Eigenvalues --- 0.23055 0.23279 0.23371 0.24287 0.24499 Eigenvalues --- 0.25038 0.25119 0.25489 0.26960 0.27768 Eigenvalues --- 0.27995 0.28507 0.29691 0.30799 0.31347 Eigenvalues --- 0.32562 0.33924 0.35668 0.35737 0.36456 Eigenvalues --- 0.38301 0.38631 0.39987 0.41714 0.42795 Eigenvalues --- 0.42796 0.43956 0.44787 0.45595 0.45875 Eigenvalues --- 0.46571 0.47212 0.47617 0.47780 0.48012 Eigenvalues --- 0.48721 0.49022 0.49494 0.49892 0.50215 Eigenvalues --- 0.50699 0.51158 0.52135 0.52534 0.53884 Eigenvalues --- 0.53952 0.55138 0.57267 0.59239 0.60217 Eigenvalues --- 0.60615 0.62138 0.62438 0.63265 0.63834 Eigenvalues --- 0.64615 0.64892 0.67246 0.70706 0.73585 Eigenvalues --- 0.75580 0.79443 1.34121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.24377109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55818943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 -0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 -0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 -0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.13545 0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95341 -0.00000 0.00000 -0.00001 -0.00001 -0.95341 D7 -3.03070 -0.00000 0.00000 -0.00001 -0.00001 -3.03071 D8 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07641 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.20656 -0.00000 0.00000 -0.00001 -0.00001 1.20655 D31 -2.96044 -0.00000 0.00000 -0.00001 -0.00001 -2.96045 D32 -0.85144 0.00000 0.00000 -0.00001 -0.00001 -0.85145 D33 -2.96092 -0.00000 0.00000 -0.00001 -0.00001 -2.96094 D34 -0.84474 -0.00000 0.00000 -0.00001 -0.00001 -0.84475 D35 1.26426 0.00000 0.00000 -0.00001 -0.00001 1.26425 D36 -0.87818 -0.00000 0.00000 -0.00001 -0.00001 -0.87819 D37 1.23801 0.00000 0.00000 -0.00001 -0.00001 1.23800 D38 -2.93618 0.00000 0.00000 -0.00001 -0.00001 -2.93619 D39 -0.96035 -0.00000 0.00000 -0.00000 -0.00000 -0.96035 D40 1.16495 0.00000 0.00000 -0.00000 -0.00000 1.16495 D41 -3.05618 0.00000 0.00000 0.00000 0.00000 -3.05618 D42 -3.07239 -0.00000 0.00000 -0.00000 -0.00000 -3.07239 D43 -0.94709 -0.00000 0.00000 -0.00000 -0.00000 -0.94709 D44 1.11497 0.00000 0.00000 0.00000 0.00000 1.11497 D45 1.08631 -0.00000 0.00000 -0.00000 -0.00000 1.08631 D46 -3.07157 -0.00000 0.00000 -0.00000 -0.00000 -3.07157 D47 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0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.181458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905007 8.064234 6.675672 2 9 0 -1.752086 11.004208 3.035855 3 9 0 2.296303 9.258782 -0.100037 4 8 0 1.182296 8.323108 4.443765 5 7 0 1.088880 11.261545 5.002159 6 7 0 2.345388 11.047018 5.440346 7 7 0 2.230197 12.965961 4.247759 8 7 0 -0.469176 7.321275 6.504812 9 7 0 3.560776 4.031878 12.060187 10 6 0 2.985834 12.095748 4.963102 11 6 0 1.043383 12.403340 4.290508 12 6 0 0.041210 10.303147 5.229384 13 6 0 0.060700 9.131447 4.219259 14 6 0 -1.251243 8.299388 4.378404 15 6 0 -1.236368 7.070982 3.468121 16 6 0 -1.416650 7.872526 5.805723 17 6 0 -2.172773 7.350906 8.051036 18 6 0 -0.872589 7.022493 7.785896 19 6 0 2.813052 4.542586 11.337333 20 6 0 0.073905 6.393684 8.712180 21 6 0 -0.174369 6.353304 10.086971 22 6 0 0.717533 5.746422 10.949451 23 6 0 1.888255 5.170121 10.448217 24 6 0 2.150209 5.213614 9.076950 25 6 0 1.249515 5.820125 8.221402 26 6 0 0.169077 9.642186 2.794994 27 6 0 1.207086 9.216998 1.972978 28 6 0 1.289279 9.684016 0.674065 29 6 0 0.369470 10.570373 0.144969 30 6 0 -0.666699 11.007048 0.957911 31 6 0 -0.744669 10.537909 2.253329 32 1 0 4.037253 12.242204 5.144327 33 1 0 0.133777 12.770100 3.844095 34 1 0 1.064421 7.914947 5.314799 35 1 0 -2.087822 8.945210 4.109639 36 1 0 -2.732586 7.191825 8.956062 37 1 0 -1.064077 6.817139 10.490087 38 1 0 0.522141 5.721119 12.011688 39 1 0 3.056775 4.769729 8.691777 40 1 0 1.444466 5.849731 7.159633 41 1 0 1.945708 8.532840 2.358649 42 1 0 0.472454 10.911534 -0.874153 43 1 0 -1.409210 11.707139 0.604463 44 1 0 -0.910989 10.826172 5.183062 45 1 0 0.174136 9.901058 6.231360 46 1 0 -0.369857 6.455001 3.699072 47 1 0 -2.138625 6.478002 3.608781 48 1 0 -1.178042 7.372890 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818811 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664169 4.216765 4.771020 0.000000 5 N 5.382804 3.464630 5.612605 2.992482 0.000000 6 N 6.163577 4.751075 5.822031 3.125003 1.347903 7 N 7.502800 4.601714 5.714094 4.763675 2.185579 8 N 2.552343 5.219532 7.417940 2.824703 4.495691 9 N 9.330555 12.580877 13.296257 9.059895 10.401640 10 C 7.340846 5.230070 5.844587 4.213701 2.072644 11 C 6.332979 3.368438 5.543910 4.085472 1.346184 12 C 3.972993 2.918727 5.880380 2.416574 1.437975 13 C 3.996039 2.862494 4.865229 1.400640 2.491467 14 C 2.840365 3.060936 5.793268 2.434532 3.826175 15 C 3.749572 3.990374 5.477042 2.893033 5.031985 16 C 1.734581 4.194296 7.112365 2.968582 4.290554 17 C 1.713660 6.218974 9.489606 5.021361 5.935245 18 C 2.539399 6.260228 8.788105 4.133278 5.437473 19 C 8.174918 11.467675 12.382365 8.029507 9.394233 20 C 3.976433 7.537363 9.529061 4.813582 6.204072 21 C 4.692614 8.592924 10.877553 6.129147 7.179272 22 C 6.063022 9.816737 11.701298 7.012793 8.119407 23 C 6.751545 10.110973 11.320305 6.818589 8.209994 24 C 6.280716 9.233294 10.030046 5.663233 7.369384 25 C 4.968436 7.923018 9.064572 4.532106 6.324428 26 C 5.196113 2.367274 3.612935 2.342013 2.887895 27 C 6.352441 3.616701 2.342122 2.627630 3.656512 28 C 7.499001 4.070732 1.339461 4.009258 4.610982 29 C 7.723536 3.611985 2.343712 4.918387 4.958584 30 C 6.809036 2.344339 3.599315 4.772158 4.416194 31 C 5.508470 1.358186 4.052408 3.662861 3.382546 32 H 8.245934 6.284484 6.279734 4.899069 3.110435 33 H 6.276720 2.707048 5.706317 4.608117 2.128162 34 H 4.198884 4.761285 5.713482 0.969119 3.361259 35 H 2.833449 2.346317 6.086070 3.345493 4.031555 36 H 2.447653 7.109465 10.562905 6.080044 6.841022 37 H 4.415205 8.577323 11.375610 6.623605 7.382772 38 H 6.760813 10.660615 12.741922 8.029919 8.952710 39 H 7.103611 9.694500 9.900803 5.846861 7.722019 40 H 4.904707 7.334311 8.065361 3.682697 5.836854 41 H 6.510431 4.498883 2.587479 2.230357 3.894628 42 H 8.747241 4.499481 2.580169 5.956852 5.918913 43 H 7.236556 2.554084 4.496844 5.736533 5.077276 44 H 3.719180 2.312929 6.376093 3.345704 2.054690 45 H 3.612819 3.890826 6.708405 2.588786 2.049054 46 H 4.228092 4.800593 5.422438 2.540388 5.189298 47 H 3.536848 4.578667 6.415345 3.889747 5.936377 48 H 4.640884 3.726992 4.690202 3.248677 5.187284 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789157 6.651570 0.000000 9 N 9.721710 11.942458 7.610705 0.000000 10 C 1.318245 1.356455 6.091762 10.757564 0.000000 11 C 2.203850 1.314115 5.746160 11.695578 2.078488 12 C 2.430450 3.584108 3.283104 9.918469 3.457620 13 C 3.221842 4.405795 2.963317 9.986806 4.230460 14 C 4.648972 5.823606 2.467781 10.018830 5.719007 15 C 5.703290 6.883000 3.142089 10.299143 6.731288 16 C 4.935973 6.455217 1.300119 8.868126 6.158530 17 C 6.394585 8.085783 2.300854 7.743566 7.658987 18 C 5.661606 7.580930 1.375931 6.846026 6.970905 19 C 8.792087 11.025199 6.468956 1.158634 9.884884 20 C 6.125198 8.232586 2.455165 5.380107 7.419465 21 C 7.069035 9.143608 3.722330 4.820157 8.319651 22 C 7.816422 9.966071 4.862433 3.501061 9.016402 23 C 7.734705 9.966831 5.073006 2.586768 8.902555 24 C 6.876887 9.133803 4.233120 3.505125 8.061377 25 C 6.021264 8.234959 2.855526 4.824524 7.281125 26 C 3.702401 4.172077 4.422301 11.350021 4.319118 27 C 4.082566 4.502900 5.190485 11.583484 4.515748 28 C 5.068587 4.942446 6.532405 12.913177 5.204861 29 C 5.672077 5.102355 7.190798 13.960973 5.690916 30 C 5.400601 4.801296 6.662736 13.776250 5.528817 31 C 4.468191 4.327010 5.338327 12.531550 4.866866 32 H 2.092487 2.143154 6.809872 10.745492 1.076928 33 H 3.226183 2.143895 6.093658 12.474174 3.137062 34 H 3.386223 5.292481 2.029901 8.173755 4.614610 35 H 5.083476 5.901763 3.315725 10.920563 6.032932 36 H 7.280700 8.951982 3.338923 7.695925 8.525991 37 H 7.417291 9.360924 4.060847 5.622469 8.649454 38 H 8.652858 10.755639 5.819698 3.476951 9.817752 39 H 7.105085 9.360061 4.870886 3.484914 8.220622 40 H 5.547918 7.728978 2.501250 5.639042 6.798036 41 H 3.997211 4.827239 4.948760 10.816050 4.534242 42 H 6.587803 5.791746 8.259889 14.972126 6.464750 43 H 6.157803 5.301276 7.411720 14.657558 6.202029 44 H 3.273982 3.914145 3.771807 10.651477 4.104319 45 H 2.579392 4.189951 2.672809 8.938222 3.785603 46 H 5.611703 7.032349 2.938106 9.551421 6.684045 47 H 6.658597 7.847834 3.447487 10.482985 7.723557 48 H 5.917147 6.798893 4.142327 11.246177 6.789015 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857271 3.896299 2.547962 1.528993 0.000000 16 C 5.373631 2.892307 2.506854 1.498936 2.477773 17 C 7.071938 4.645338 4.779251 3.903468 4.685971 18 C 6.696431 4.258341 4.247306 3.658529 4.333343 19 C 10.704247 8.841618 8.905058 8.891498 9.204080 20 C 7.523764 5.235918 5.261356 4.916232 5.447541 21 C 8.466690 6.264494 6.496413 6.126552 6.741816 22 C 9.421372 7.344407 7.562097 7.319315 7.844902 23 C 9.536805 7.549553 7.604734 7.516075 7.880246 24 C 8.707884 6.719746 6.581233 6.570252 6.810117 25 C 7.670276 5.523555 5.328722 5.212405 5.507988 26 C 3.259593 2.525762 1.516947 2.515472 3.006570 27 C 3.943414 3.625350 2.523350 3.559699 3.579288 28 C 4.531429 4.763605 3.792511 4.700380 4.584058 29 C 4.582512 5.102003 4.331938 5.070114 5.086039 30 C 3.997526 4.386581 3.831889 4.401464 4.703009 31 C 3.290450 3.087008 2.547868 3.127864 3.706355 32 H 3.117407 4.442469 5.132790 6.640829 7.573789 33 H 1.077581 2.830804 3.658673 4.710736 5.873551 34 H 4.603834 2.599569 1.920296 2.527237 3.068571 35 H 4.668599 2.762354 2.159362 1.090498 2.156212 36 H 7.948913 5.591279 5.831114 4.937208 5.689531 37 H 8.607078 6.406942 6.778232 6.291642 7.028665 38 H 10.224499 8.199141 8.518522 8.249811 8.826495 39 H 9.038635 7.190307 6.928526 7.044338 7.142368 40 H 7.165370 5.052514 4.618470 4.582891 4.722878 41 H 4.418941 3.873270 2.715410 3.788720 3.673358 42 H 5.406031 6.148925 5.411201 6.114229 6.043613 43 H 4.481834 5.046267 4.675636 5.087274 5.452006 44 H 2.665272 1.087374 2.178345 2.673552 4.141056 45 H 3.283887 1.087797 2.157249 2.833813 4.199327 46 H 6.142457 4.161617 2.760314 2.154088 1.087939 47 H 6.760144 4.691457 3.500069 2.167306 1.088796 48 H 5.807265 4.235993 2.801832 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718652 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022227 2.496052 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751823 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397101 26 C 3.835455 6.193561 5.732099 10.294079 6.750919 27 C 4.835445 7.200592 6.552168 10.588692 7.394054 28 C 6.077620 8.476373 7.895284 11.935722 8.770103 29 C 6.520180 8.906956 8.515510 12.945050 9.535680 30 C 5.821421 8.120841 7.908251 12.713392 9.053193 31 C 4.491695 6.768299 6.556203 11.450781 7.717604 32 H 7.019728 8.422479 7.637395 9.956711 7.914726 33 H 5.498913 7.237830 7.041701 11.446358 8.022501 34 H 2.529530 4.276045 3.264169 7.120494 3.851955 35 H 2.116087 4.252486 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814708 2.731864 2.718729 4.574226 2.152968 38 H 6.848464 5.060190 4.636396 2.663074 3.397059 39 H 6.161833 5.866958 4.619033 2.666451 3.396345 40 H 3.756428 4.016533 2.671388 4.586375 2.141197 41 H 4.860431 7.124754 6.299123 9.863629 6.960387 42 H 7.577931 9.966660 9.588025 13.970050 10.605074 43 H 6.461998 8.660903 8.591091 13.577659 9.806504 44 H 3.060625 4.679193 4.609142 9.551281 5.750795 45 H 2.612797 3.914393 3.434872 7.857992 4.297230 46 H 2.746476 4.795075 4.156550 8.493013 5.033084 47 H 2.700463 4.527335 4.398591 9.380589 5.563010 48 H 3.426835 5.714409 5.382092 10.168012 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382415 0.000000 26 C 8.006724 9.053891 9.029217 7.937261 6.724685 27 C 8.714703 9.636473 9.416521 8.208714 7.112197 28 C 10.091517 11.018852 10.782767 9.556891 8.479005 29 C 10.813086 11.837587 11.731426 10.566276 9.411062 30 C 10.258629 11.376342 11.430810 10.364248 9.128764 31 C 8.899557 10.035881 10.144044 9.126349 7.864613 32 H 8.766221 9.322831 9.097461 8.272093 7.647416 33 H 8.957887 10.007942 10.220191 9.410062 8.289019 34 H 5.171746 6.047489 5.879179 4.757091 3.587600 35 H 6.790271 8.055140 8.380815 7.520631 6.149029 36 H 2.920025 4.238645 5.259847 5.269689 4.275326 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304942 9.114517 8.760838 7.496309 6.497336 42 H 11.888738 12.904885 12.773582 11.589030 10.452530 43 H 10.959304 12.127323 12.268063 11.252483 9.987167 44 H 6.678135 7.855392 8.218792 7.485593 6.241778 45 H 5.251071 6.310044 6.565200 5.828754 4.665910 46 H 6.391699 7.365629 7.231939 6.067400 4.845296 47 H 6.770584 7.910644 8.043893 7.063544 5.760952 48 H 7.795470 8.883882 8.868133 7.746135 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382614 0.000000 30 C 2.436441 2.783111 2.378410 1.387518 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219410 5.217199 5.837715 6.421933 6.417075 33 H 3.299350 4.156634 4.572547 4.310207 3.475510 34 H 3.183459 3.589353 4.971577 5.853323 5.616079 35 H 2.703268 3.936445 4.873788 4.939438 4.025439 36 H 7.237587 8.269571 9.538233 9.933413 9.099134 37 H 8.289512 9.135570 10.493405 11.097895 10.419963 38 H 10.022318 10.652042 12.034730 12.820202 12.310173 39 H 8.176288 8.266910 9.568592 10.673191 10.610424 40 H 5.921098 6.188394 7.535808 8.523237 8.337642 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399037 3.862466 3.373384 2.160342 1.079989 44 H 2.875975 4.168970 5.145556 5.204554 4.236071 45 H 3.446107 4.434945 5.672229 6.126197 5.453392 46 H 3.356479 3.618671 4.725456 5.487672 5.321955 47 H 3.999974 4.622956 5.535486 5.919124 5.450314 48 H 2.664983 3.048428 3.806698 4.220461 3.951929 31 32 33 34 35 31 C 0.000000 32 H 5.842026 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252803 5.157673 0.000000 35 H 2.790454 7.032587 4.431230 3.528525 0.000000 36 H 7.750788 9.266411 8.091069 5.310270 5.194025 37 H 9.043800 9.166899 9.002323 5.702568 6.803444 38 H 10.955904 10.101544 10.795765 7.067903 8.924631 39 H 9.443330 8.329683 9.800504 5.026514 8.055899 40 H 7.130437 7.186633 7.784741 2.795167 5.600134 41 H 3.357011 5.088609 4.841902 3.145995 4.416489 42 H 3.376704 7.120434 5.082405 6.901673 5.937982 43 H 2.127786 7.110599 3.742447 6.533517 4.513870 44 H 2.948574 5.147012 2.581322 3.520629 2.464790 45 H 4.132132 4.646103 3.732569 2.361637 3.245273 46 H 4.347504 7.416407 6.336810 2.607522 3.053049 47 H 4.501467 8.586349 6.694003 3.903180 2.518045 48 H 3.199103 7.636108 5.733032 3.698605 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700327 2.456139 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740900 4.280256 4.940613 2.472532 0.000000 41 H 8.198208 8.838705 10.154480 7.450099 5.522659 42 H 10.988251 12.176656 13.892004 11.657938 9.545071 43 H 9.585854 11.034345 13.026409 11.553239 9.242453 44 H 5.546371 6.652841 8.645551 8.045790 5.849783 45 H 4.817985 5.401896 7.141791 6.379169 4.346110 46 H 5.810450 6.836005 8.392486 6.285622 3.953934 47 H 5.427315 6.972951 8.846547 7.466407 5.083484 48 H 6.717018 8.086098 9.876454 7.999763 5.623573 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625732 6.213780 4.689125 0.000000 45 H 4.473073 7.183201 6.118079 1.769820 0.000000 46 H 3.387623 6.440851 6.183997 4.647815 4.310883 47 H 4.739932 6.824268 6.074689 4.784562 4.893270 48 H 3.332800 5.111105 4.706332 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3112428751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2714402999 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000002 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000148 -0.000001579 -0.000001529 2 9 0.000000120 -0.000000636 -0.000000470 3 9 0.000002522 0.000001650 0.000001012 4 8 0.000000704 0.000000342 0.000000532 5 7 -0.000001526 0.000000576 0.000000883 6 7 -0.000000812 0.000000686 0.000001523 7 7 -0.000001329 0.000000656 0.000002051 8 7 -0.000000019 -0.000000365 -0.000000420 9 7 -0.000001155 0.000000452 0.000000970 10 6 -0.000001275 0.000001798 0.000001374 11 6 -0.000001079 0.000000863 0.000000603 12 6 -0.000000779 -0.000000243 -0.000000059 13 6 0.000000291 0.000000128 -0.000000010 14 6 0.000000555 -0.000000541 -0.000000985 15 6 0.000001459 -0.000000489 -0.000001062 16 6 0.000000093 -0.000001028 -0.000001018 17 6 -0.000000736 -0.000001511 -0.000001460 18 6 -0.000000604 -0.000001060 -0.000000686 19 6 -0.000001164 0.000000254 0.000000543 20 6 -0.000000462 -0.000000530 -0.000000532 21 6 -0.000001469 -0.000000966 -0.000000688 22 6 -0.000001609 -0.000000477 -0.000000030 23 6 -0.000000780 -0.000000147 0.000000373 24 6 -0.000000290 0.000000232 0.000000165 25 6 -0.000000232 0.000000089 0.000000131 26 6 0.000000527 0.000000486 0.000000062 27 6 0.000001498 0.000000923 0.000000457 28 6 0.000001604 0.000001415 0.000000601 29 6 0.000001654 0.000000809 0.000000493 30 6 0.000001319 0.000000130 -0.000000278 31 6 0.000000686 -0.000000008 -0.000000461 32 1 -0.000001736 0.000001625 0.000002445 33 1 -0.000001074 0.000000011 0.000000576 34 1 0.000000325 0.000000360 0.000000213 35 1 0.000000593 -0.000000819 -0.000001124 36 1 -0.000001046 -0.000001860 -0.000001880 37 1 -0.000001552 -0.000001436 -0.000000958 38 1 -0.000001952 -0.000000888 -0.000000452 39 1 0.000000003 0.000000785 0.000000797 40 1 0.000000366 0.000000178 0.000000238 41 1 0.000001561 0.000001183 0.000000786 42 1 0.000001998 0.000000952 0.000000578 43 1 0.000001061 -0.000000167 -0.000000280 44 1 -0.000000853 -0.000000429 -0.000000235 45 1 -0.000000995 -0.000000271 0.000000208 46 1 0.000001769 -0.000000048 -0.000000671 47 1 0.000001944 -0.000000838 -0.000001533 48 1 0.000002021 -0.000000246 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002522 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000101 Search for a local minimum. Step number 151 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 DE= -4.91D-11 DEPred=-4.18D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00215 0.00361 0.00415 0.00551 0.00666 Eigenvalues --- 0.00779 0.00892 0.01214 0.01522 0.01558 Eigenvalues --- 0.01601 0.01788 0.01959 0.02002 0.02071 Eigenvalues --- 0.02100 0.02124 0.02152 0.02169 0.02216 Eigenvalues --- 0.02225 0.02230 0.02285 0.02308 0.02338 Eigenvalues --- 0.02348 0.02406 0.02515 0.02711 0.02805 Eigenvalues --- 0.02844 0.03618 0.03964 0.04454 0.04743 Eigenvalues --- 0.04877 0.05061 0.05234 0.05548 0.05609 Eigenvalues --- 0.05711 0.05927 0.06017 0.06699 0.06966 Eigenvalues --- 0.08212 0.08559 0.09197 0.09967 0.11948 Eigenvalues --- 0.12949 0.13894 0.14080 0.14178 0.14241 Eigenvalues --- 0.14669 0.15145 0.15386 0.15554 0.15790 Eigenvalues --- 0.15856 0.15932 0.15990 0.16679 0.17393 Eigenvalues --- 0.18035 0.18822 0.19903 0.20242 0.20899 Eigenvalues --- 0.21342 0.21712 0.22046 0.22268 0.22594 Eigenvalues --- 0.23141 0.23310 0.24213 0.24344 0.24682 Eigenvalues --- 0.25078 0.25462 0.25791 0.27176 0.27702 Eigenvalues --- 0.28502 0.28792 0.30229 0.31412 0.32888 Eigenvalues --- 0.33849 0.34698 0.35584 0.35984 0.36802 Eigenvalues --- 0.37897 0.38821 0.39935 0.41564 0.42418 Eigenvalues --- 0.43166 0.44132 0.44955 0.45735 0.45882 Eigenvalues --- 0.46450 0.47137 0.47288 0.47603 0.47708 Eigenvalues --- 0.48260 0.48959 0.49195 0.49616 0.50078 Eigenvalues --- 0.50701 0.51103 0.51822 0.52643 0.53378 Eigenvalues --- 0.54035 0.54597 0.57000 0.57543 0.59895 Eigenvalues --- 0.60255 0.60948 0.62083 0.62624 0.63241 Eigenvalues --- 0.64480 0.64743 0.66655 0.67591 0.70588 Eigenvalues --- 0.73571 0.76013 1.34289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.04025125D-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= 2.14926919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 0.00000 0.00000 -0.00000 -0.00000 2.86662 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91928 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90100 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 -0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 -0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 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-3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.207316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064255 6.675677 2 9 0 -1.752087 11.004199 3.035852 3 9 0 2.296316 9.258790 -0.100031 4 8 0 1.182299 8.323107 4.443768 5 7 0 1.088870 11.261550 5.002160 6 7 0 2.345379 11.047029 5.440348 7 7 0 2.230177 12.965974 4.247764 8 7 0 -0.469176 7.321268 6.504809 9 7 0 3.560773 4.031864 12.060180 10 6 0 2.985819 12.095765 4.963105 11 6 0 1.043366 12.403345 4.290511 12 6 0 0.041205 10.303145 5.229383 13 6 0 0.060701 9.131444 4.219258 14 6 0 -1.251240 8.299384 4.378402 15 6 0 -1.236363 7.070975 3.468121 16 6 0 -1.416648 7.872525 5.805722 17 6 0 -2.172765 7.350926 8.051042 18 6 0 -0.872586 7.022497 7.785896 19 6 0 2.813049 4.542574 11.337327 20 6 0 0.073906 6.393683 8.712179 21 6 0 -0.174356 6.353324 10.086973 22 6 0 0.717546 5.746439 10.949451 23 6 0 1.888253 5.170112 10.448213 24 6 0 2.150194 5.213583 9.076943 25 6 0 1.249501 5.820098 8.221396 26 6 0 0.169080 9.642184 2.794994 27 6 0 1.207093 9.217001 1.972981 28 6 0 1.289289 9.684020 0.674068 29 6 0 0.369478 10.570374 0.144971 30 6 0 -0.666695 11.007044 0.957910 31 6 0 -0.744667 10.537904 2.253327 32 1 0 4.037236 12.242226 5.144334 33 1 0 0.133759 12.770100 3.844096 34 1 0 1.064420 7.914942 5.314800 35 1 0 -2.087819 8.945204 4.109634 36 1 0 -2.732576 7.191854 8.956070 37 1 0 -1.064051 6.817180 10.490091 38 1 0 0.522164 5.721153 12.011690 39 1 0 3.056748 4.769677 8.691766 40 1 0 1.444442 5.849688 7.159625 41 1 0 1.945717 8.532845 2.358653 42 1 0 0.472462 10.911535 -0.874151 43 1 0 -1.409208 11.707133 0.604461 44 1 0 -0.910996 10.826165 5.183062 45 1 0 0.174134 9.901055 6.231359 46 1 0 -0.369851 6.454997 3.699074 47 1 0 -2.138618 6.477994 3.608782 48 1 0 -1.178037 7.372881 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664163 4.216764 4.771022 0.000000 5 N 5.382782 3.464626 5.612605 2.992487 0.000000 6 N 6.163558 4.751070 5.822028 3.125009 1.347904 7 N 7.502775 4.601709 5.714098 4.763683 2.185579 8 N 2.552343 5.219531 7.417942 2.824702 4.495696 9 N 9.330554 12.580876 13.296253 9.059892 10.401650 10 C 7.340824 5.230064 5.844587 4.213709 2.072644 11 C 6.332954 3.368433 5.543913 4.085478 1.346184 12 C 3.972972 2.918725 5.880380 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749582 3.990373 5.477049 2.893034 5.031987 16 C 1.734580 4.194292 7.112367 2.968580 4.290550 17 C 1.713660 6.218963 9.489606 5.021356 5.935227 18 C 2.539399 6.260223 8.788106 4.133275 5.437469 19 C 8.174917 11.467674 12.382361 8.029504 9.394241 20 C 3.976433 7.537360 9.529060 4.813579 6.204073 21 C 4.692614 8.592915 10.877546 6.129137 7.179258 22 C 6.063022 9.816730 11.701290 7.012784 8.119397 23 C 6.751544 10.110972 11.320303 6.818586 8.210002 24 C 6.280714 9.233299 10.030050 5.663239 7.369408 25 C 4.968435 7.923023 9.064578 4.532113 6.324451 26 C 5.196106 2.367273 3.612935 2.342014 2.887896 27 C 6.352438 3.616700 2.342122 2.627631 3.656512 28 C 7.498999 4.070732 1.339461 4.009260 4.610981 29 C 7.723532 3.611985 2.343712 4.918388 4.958582 30 C 6.809029 2.344339 3.599315 4.772159 4.416190 31 C 5.508462 1.358186 4.052408 3.662861 3.382544 32 H 8.245912 6.284478 6.279734 4.899077 3.110434 33 H 6.276693 2.707043 5.706321 4.608122 2.128161 34 H 4.198876 4.761283 5.713483 0.969119 3.361268 35 H 2.833448 2.346313 6.086072 3.345492 4.031552 36 H 2.447653 7.109453 10.562905 6.080037 6.841000 37 H 4.415205 8.577308 11.375598 6.623589 7.382742 38 H 6.760813 10.660603 12.741911 8.029906 8.952690 39 H 7.103609 9.694510 9.900812 5.846872 7.722056 40 H 4.904706 7.334322 8.065375 3.682717 5.836895 41 H 6.510431 4.498882 2.587479 2.230359 3.894630 42 H 8.747237 4.499481 2.580169 5.956852 5.918910 43 H 7.236548 2.554084 4.496844 5.736533 5.077272 44 H 3.719152 2.312930 6.376095 3.345704 2.054689 45 H 3.612798 3.890826 6.708403 2.588784 2.049053 46 H 4.228102 4.800592 5.422444 2.540388 5.189301 47 H 3.536864 4.578667 6.415354 3.889747 5.936378 48 H 4.640892 3.726992 4.690212 3.248679 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789164 6.651576 0.000000 9 N 9.721723 11.942472 7.610704 0.000000 10 C 1.318245 1.356455 6.091770 10.757581 0.000000 11 C 2.203850 1.314115 5.746165 11.695589 2.078487 12 C 2.430450 3.584108 3.283107 9.918473 3.457620 13 C 3.221844 4.405798 2.963318 9.986805 4.230463 14 C 4.648974 5.823607 2.467781 10.018828 5.719008 15 C 5.703294 6.883005 3.142085 10.299135 6.731293 16 C 4.935973 6.455214 1.300119 8.868125 6.158528 17 C 6.394570 8.085764 2.300854 7.743566 7.658970 18 C 5.661604 7.580926 1.375931 6.846025 6.970902 19 C 8.792099 11.025212 6.468954 1.158634 9.884899 20 C 6.125202 8.232588 2.455164 5.380106 7.419469 21 C 7.069020 9.143591 3.722329 4.820157 8.319636 22 C 7.816413 9.966059 4.862431 3.501061 9.016392 23 C 7.734716 9.966842 5.073005 2.586768 8.902568 24 C 6.876919 9.133834 4.233120 3.505125 8.061411 25 C 6.021294 8.234987 2.855526 4.824523 7.281157 26 C 3.702400 4.172079 4.422301 11.350019 4.319118 27 C 4.082565 4.502903 5.190486 11.583481 4.515749 28 C 5.068584 4.942448 6.532407 12.913173 5.204860 29 C 5.672073 5.102354 7.190798 13.960970 5.690912 30 C 5.400597 4.801294 6.662736 13.776249 5.528812 31 C 4.468187 4.327009 5.338327 12.531549 4.866863 32 H 2.092486 2.143154 6.809880 10.745511 1.076928 33 H 3.226183 2.143895 6.093660 12.474183 3.137061 34 H 3.386235 5.292492 2.029898 8.173753 4.614622 35 H 5.083475 5.901759 3.315726 10.920562 6.032930 36 H 7.280680 8.951956 3.338923 7.695926 8.525969 37 H 7.417260 9.360889 4.060844 5.622469 8.649420 38 H 8.652838 10.755616 5.819696 3.476952 9.817729 39 H 7.105132 9.360109 4.870886 3.484914 8.220675 40 H 5.547969 7.729025 2.501253 5.639041 6.798089 41 H 3.997211 4.827245 4.948761 10.816047 4.534245 42 H 6.587798 5.791744 8.259889 14.972123 6.464745 43 H 6.157797 5.301270 7.411719 14.657557 6.202022 44 H 3.273982 3.914145 3.771806 10.651479 4.104318 45 H 2.579392 4.189951 2.672812 8.938226 3.785603 46 H 5.611708 7.032355 2.938101 9.551412 6.684052 47 H 6.658600 7.847838 3.447480 10.482973 7.723561 48 H 5.917152 6.798899 4.142324 11.246169 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477773 17 C 7.071919 4.645322 4.779245 3.903468 4.685977 18 C 6.696426 4.258336 4.247304 3.658529 4.333343 19 C 10.704257 8.841621 8.905058 8.891496 9.204072 20 C 7.523765 5.235917 5.261354 4.916231 5.447538 21 C 8.466674 6.264481 6.496405 6.126549 6.741816 22 C 9.421361 7.344398 7.562090 7.319312 7.844900 23 C 9.536812 7.549556 7.604734 7.516074 7.880240 24 C 8.707909 6.719761 6.581240 6.570252 6.810106 25 C 7.670299 5.523570 5.328730 5.212405 5.507979 26 C 3.259595 2.525762 1.516947 2.515473 3.006573 27 C 3.943417 3.625350 2.523350 3.559702 3.579294 28 C 4.531430 4.763604 3.792511 4.700382 4.584065 29 C 4.582511 5.102002 4.331937 5.070115 5.086044 30 C 3.997524 4.386580 3.831889 4.401464 4.703012 31 C 3.290448 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132792 6.640831 7.573795 33 H 1.077581 2.830805 3.658674 4.710734 5.873552 34 H 4.603843 2.599572 1.920297 2.527235 3.068567 35 H 4.668595 2.762351 2.159362 1.090497 2.156212 36 H 7.948888 5.591260 5.831106 4.937208 5.689538 37 H 8.607046 6.406917 6.778218 6.291638 7.028667 38 H 10.224478 8.199125 8.518511 8.249807 8.826494 39 H 9.038674 7.190330 6.928537 7.044338 7.142355 40 H 7.165410 5.052542 4.618487 4.582893 4.722865 41 H 4.418946 3.873270 2.715411 3.788723 3.673366 42 H 5.406030 6.148923 5.411201 6.114230 6.043618 43 H 4.481829 5.046265 4.675635 5.087273 5.452008 44 H 2.665273 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807269 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687405 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712920 1.397101 26 C 3.835454 6.193556 5.732097 10.294078 6.750918 27 C 4.835446 7.200590 6.552167 10.588689 7.394053 28 C 6.077621 8.476372 7.895283 11.935719 8.770102 29 C 6.520179 8.906952 8.515509 12.945047 9.535678 30 C 5.821419 8.120835 7.908249 12.713390 9.053191 31 C 4.491693 6.768292 6.556201 11.450780 7.717603 32 H 7.019727 8.422462 7.637393 9.956728 7.914730 33 H 5.498907 7.237810 7.041694 11.446365 8.022500 34 H 2.529526 4.276037 3.264164 7.120492 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203985 6.591132 2.927952 37 H 4.814706 2.731867 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866956 4.619032 2.666451 3.396344 40 H 3.756429 4.016531 2.671388 4.586374 2.141196 41 H 4.860433 7.124753 6.299123 9.863626 6.960386 42 H 7.577930 9.966656 9.588024 13.970047 10.605072 43 H 6.461996 8.660896 8.591088 13.577657 9.806501 44 H 3.060617 4.679172 4.609134 9.551283 5.750791 45 H 2.612794 3.914375 3.434866 7.857996 4.297228 46 H 2.746477 4.795082 4.156550 8.493004 5.033080 47 H 2.700463 4.527344 4.398591 9.380579 5.563005 48 H 3.426835 5.714413 5.382092 10.168004 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006716 9.053884 9.029216 7.937266 6.724692 27 C 8.714695 9.636466 9.416520 8.208719 7.112203 28 C 10.091509 11.018844 10.782765 9.556896 8.479011 29 C 10.813078 11.837580 11.731424 10.566280 9.411068 30 C 10.258621 11.376334 11.430809 10.364253 9.128770 31 C 8.899548 10.035874 10.144043 9.126354 7.864619 32 H 8.766205 9.322820 9.097475 8.272132 7.647451 33 H 8.957871 10.007931 10.220197 9.410082 8.289038 34 H 5.171736 6.047481 5.879177 4.757097 3.587608 35 H 6.790269 8.055139 8.380814 7.520632 6.149030 36 H 2.920028 4.238647 5.259847 5.269688 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304935 9.114509 8.760836 7.496314 6.497343 42 H 11.888730 12.904878 12.773580 11.589034 10.452536 43 H 10.959296 12.127315 12.268062 11.252488 9.987172 44 H 6.678120 7.855381 8.218792 7.485604 6.241788 45 H 5.251056 6.310033 6.565202 5.828769 4.665926 46 H 6.391698 7.365627 7.231932 6.067389 4.845285 47 H 6.770585 7.910643 8.043883 7.063527 5.760936 48 H 7.795468 8.883880 8.868127 7.746126 6.474168 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219410 5.217200 5.837714 6.421929 6.417070 33 H 3.299352 4.156637 4.572550 4.310207 3.475509 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237581 8.269567 9.538230 9.933408 9.099127 37 H 8.289498 9.135557 10.493392 11.097882 10.419949 38 H 10.022307 10.652031 12.034719 12.820190 12.310162 39 H 8.176299 8.266921 9.568602 10.673200 10.610433 40 H 5.921112 6.188409 7.535822 8.523250 8.337655 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168973 5.145558 5.204556 4.236073 45 H 3.446106 4.434943 5.672227 6.126196 5.453391 46 H 3.356481 3.618676 4.725462 5.487676 5.321957 47 H 3.999977 4.622963 5.535494 5.919131 5.450319 48 H 2.664987 3.048436 3.806707 4.220468 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842023 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252816 5.157679 0.000000 35 H 2.790452 7.032585 4.431224 3.528523 0.000000 36 H 7.750780 9.266388 8.091043 5.310262 5.194024 37 H 9.043786 9.166863 9.002292 5.702553 6.803442 38 H 10.955893 10.101520 10.795744 7.067892 8.924629 39 H 9.443341 8.329743 9.800537 5.026526 8.055900 40 H 7.130450 7.186691 7.784775 2.795187 5.600136 41 H 3.357011 5.088612 4.841907 3.145996 4.416490 42 H 3.376704 7.120429 5.082405 6.901674 5.937981 43 H 2.127786 7.110592 3.742443 6.533516 4.513868 44 H 2.948577 5.147011 2.581323 3.520630 2.464786 45 H 4.132132 4.646102 3.732569 2.361638 3.245273 46 H 4.347505 7.416414 6.336811 2.607516 3.053049 47 H 4.501469 8.586353 6.694003 3.903174 2.518047 48 H 3.199106 7.636116 5.733035 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297298 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281167 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838693 10.154469 7.450110 5.522675 42 H 10.988246 12.176643 13.891992 11.657947 9.545083 43 H 9.585845 11.034331 13.026397 11.553248 9.242465 44 H 5.546346 6.652815 8.645534 8.045808 5.849804 45 H 4.817964 5.401869 7.141773 6.379193 4.346140 46 H 5.810459 6.836008 8.392485 6.285606 3.953918 47 H 5.427326 6.972959 8.846549 7.466384 5.083460 48 H 6.717024 8.086099 9.876453 7.999751 5.623562 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213781 4.689127 0.000000 45 H 4.473071 7.183199 6.118078 1.769820 0.000000 46 H 3.387629 6.440855 6.183998 4.647813 4.310882 47 H 4.739940 6.824275 6.074692 4.784559 4.893269 48 H 3.332808 5.111112 4.706335 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116151533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718125721 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000005 0.000006 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000459 -0.000001647 -0.000001639 2 9 0.000000053 -0.000000590 -0.000000666 3 9 0.000002390 0.000001753 0.000001104 4 8 0.000000583 0.000000576 0.000000376 5 7 -0.000000962 0.000000472 0.000000738 6 7 -0.000001182 0.000000907 0.000001365 7 7 -0.000001421 0.000000966 0.000001566 8 7 -0.000000069 -0.000000543 -0.000000558 9 7 -0.000001241 0.000000511 0.000000879 10 6 -0.000001271 0.000001270 0.000001910 11 6 -0.000001308 0.000000483 0.000000949 12 6 -0.000000612 -0.000000133 0.000000101 13 6 0.000000350 0.000000095 -0.000000093 14 6 0.000000620 -0.000000584 -0.000000864 15 6 0.000001662 -0.000000402 -0.000000989 16 6 0.000000282 -0.000000872 -0.000000888 17 6 -0.000000782 -0.000001524 -0.000001356 18 6 -0.000000411 -0.000000824 -0.000000976 19 6 -0.000001016 0.000000126 0.000000754 20 6 -0.000000731 -0.000000593 -0.000000327 21 6 -0.000001273 -0.000000950 -0.000000539 22 6 -0.000001539 -0.000000616 -0.000000264 23 6 -0.000000987 0.000000003 0.000000286 24 6 -0.000000226 0.000000257 0.000000401 25 6 -0.000000131 0.000000030 -0.000000083 26 6 0.000000853 0.000000279 0.000000108 27 6 0.000001389 0.000000917 0.000000551 28 6 0.000001869 0.000001074 0.000000631 29 6 0.000001723 0.000000819 0.000000297 30 6 0.000001074 0.000000258 -0.000000168 31 6 0.000000674 -0.000000002 -0.000000145 32 1 -0.000001527 0.000001717 0.000002380 33 1 -0.000001134 0.000000166 0.000000530 34 1 0.000000360 0.000000348 0.000000275 35 1 0.000000446 -0.000000885 -0.000001134 36 1 -0.000001143 -0.000001911 -0.000001725 37 1 -0.000001670 -0.000001417 -0.000000955 38 1 -0.000001957 -0.000000905 -0.000000348 39 1 0.000000121 0.000000743 0.000000766 40 1 0.000000377 0.000000252 0.000000160 41 1 0.000001521 0.000001196 0.000000790 42 1 0.000002037 0.000001019 0.000000422 43 1 0.000000948 -0.000000051 -0.000000388 44 1 -0.000000894 -0.000000502 -0.000000255 45 1 -0.000001021 -0.000000195 0.000000147 46 1 0.000001773 -0.000000030 -0.000000662 47 1 0.000001843 -0.000000825 -0.000001531 48 1 0.000002021 -0.000000232 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000029 Search for a local minimum. Step number 152 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 58 59 60 61 62 64 65 67 69 70 71 72 74 76 77 78 79 80 82 83 84 85 86 87 88 90 93 94 95 96 100 101 102 103 104 105 107 109 110 111 112 114 115 116 117 118 120 123 124 125 126 127 128 129 132 133 134 135 136 137 139 140 141 142 143 144 146 147 149 151 152 DE= 4.82D-11 DEPred=-1.21D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00052 0.00200 0.00311 0.00427 0.00671 Eigenvalues --- 0.00779 0.00917 0.01053 0.01365 0.01486 Eigenvalues --- 0.01590 0.01782 0.01824 0.01956 0.02032 Eigenvalues --- 0.02087 0.02117 0.02130 0.02164 0.02192 Eigenvalues --- 0.02209 0.02226 0.02268 0.02298 0.02312 Eigenvalues --- 0.02359 0.02387 0.02491 0.02612 0.02642 Eigenvalues --- 0.02762 0.03301 0.03486 0.04037 0.04754 Eigenvalues --- 0.04861 0.05032 0.05144 0.05461 0.05542 Eigenvalues --- 0.05610 0.05659 0.05722 0.06424 0.06820 Eigenvalues --- 0.08063 0.08406 0.09056 0.09722 0.10659 Eigenvalues --- 0.11776 0.12963 0.13745 0.13836 0.14183 Eigenvalues --- 0.14474 0.14808 0.15114 0.15482 0.15563 Eigenvalues --- 0.15801 0.15889 0.15954 0.16357 0.16726 Eigenvalues --- 0.17133 0.17487 0.18747 0.19804 0.20597 Eigenvalues --- 0.20982 0.21395 0.21875 0.22113 0.22540 Eigenvalues --- 0.22645 0.23400 0.23499 0.23939 0.24376 Eigenvalues --- 0.24834 0.25178 0.25559 0.25782 0.27460 Eigenvalues --- 0.27989 0.28289 0.29066 0.30118 0.30995 Eigenvalues --- 0.32844 0.34688 0.35243 0.36308 0.36770 Eigenvalues --- 0.37460 0.38289 0.38605 0.39821 0.40216 Eigenvalues --- 0.43111 0.43791 0.44960 0.45048 0.45657 Eigenvalues --- 0.46021 0.46487 0.46910 0.47526 0.48348 Eigenvalues --- 0.48386 0.48710 0.49305 0.49500 0.49888 Eigenvalues --- 0.50073 0.50788 0.51248 0.52624 0.53442 Eigenvalues --- 0.54502 0.54781 0.57573 0.58472 0.60150 Eigenvalues --- 0.60671 0.61958 0.62659 0.63666 0.64252 Eigenvalues --- 0.64611 0.64749 0.66613 0.68439 0.69947 Eigenvalues --- 0.73823 0.76092 1.33930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-8.64112658D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.22953288D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 0.00000 -0.00000 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D48 0.06410 0.00000 0.00000 0.00000 0.00000 0.06410 D49 -3.07967 0.00000 0.00000 0.00000 0.00000 -3.07967 D50 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 D51 -0.98686 -0.00000 0.00000 0.00000 0.00000 -0.98686 D52 -2.02272 0.00000 0.00000 0.00000 0.00000 -2.02272 D53 1.11669 0.00000 0.00000 0.00000 0.00000 1.11669 D54 1.01117 0.00000 0.00000 -0.00000 -0.00000 1.01117 D55 3.10837 0.00000 0.00000 -0.00000 -0.00000 3.10837 D56 -1.07534 0.00000 0.00000 -0.00000 -0.00000 -1.07535 D57 -1.11555 -0.00000 0.00000 -0.00000 -0.00000 -1.11555 D58 0.98165 -0.00000 0.00000 -0.00000 -0.00000 0.98165 D59 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D60 3.08635 0.00000 0.00000 -0.00000 -0.00000 3.08635 D61 -1.09964 0.00000 0.00000 -0.00000 -0.00000 -1.09964 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99984 D63 2.30277 0.00000 0.00000 0.00000 0.00000 2.30277 D64 -0.84486 0.00000 0.00000 0.00000 0.00000 -0.84486 D65 -1.84244 0.00000 0.00000 0.00000 0.00000 -1.84243 D66 1.29312 0.00000 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D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.927384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905001 8.064254 6.675678 2 9 0 -1.752079 11.004207 3.035856 3 9 0 2.296314 9.258784 -0.100032 4 8 0 1.182298 8.323102 4.443765 5 7 0 1.088870 11.261550 5.002158 6 7 0 2.345384 11.047030 5.440338 7 7 0 2.230171 12.965972 4.247753 8 7 0 -0.469179 7.321267 6.504811 9 7 0 3.560778 4.031869 12.060180 10 6 0 2.985820 12.095765 4.963089 11 6 0 1.043362 12.403343 4.290509 12 6 0 0.041210 10.303141 5.229386 13 6 0 0.060702 9.131442 4.219258 14 6 0 -1.251241 8.299384 4.378402 15 6 0 -1.236367 7.070976 3.468121 16 6 0 -1.416650 7.872526 5.805723 17 6 0 -2.172769 7.350925 8.051041 18 6 0 -0.872590 7.022495 7.785898 19 6 0 2.813051 4.542579 11.337330 20 6 0 0.073903 6.393682 8.712181 21 6 0 -0.174363 6.353313 10.086974 22 6 0 0.717539 5.746429 10.949452 23 6 0 1.888254 5.170114 10.448215 24 6 0 2.150200 5.213595 9.076946 25 6 0 1.249505 5.820109 8.221399 26 6 0 0.169081 9.642183 2.794995 27 6 0 1.207092 9.216997 1.972980 28 6 0 1.289289 9.684018 0.674069 29 6 0 0.369482 10.570377 0.144973 30 6 0 -0.666687 11.007051 0.957914 31 6 0 -0.744662 10.537908 2.253330 32 1 0 4.037239 12.242227 5.144309 33 1 0 0.133751 12.770098 3.844102 34 1 0 1.064419 7.914936 5.314798 35 1 0 -2.087819 8.945206 4.109636 36 1 0 -2.732581 7.191852 8.956069 37 1 0 -1.064063 6.817158 10.490093 38 1 0 0.522155 5.721135 12.011690 39 1 0 3.056759 4.769700 8.691769 40 1 0 1.444449 5.849706 7.159628 41 1 0 1.945713 8.532837 2.358651 42 1 0 0.472468 10.911541 -0.874147 43 1 0 -1.409197 11.707144 0.604467 44 1 0 -0.910994 10.826158 5.183072 45 1 0 0.174145 9.901049 6.231361 46 1 0 -0.369855 6.454997 3.699073 47 1 0 -2.138623 6.477996 3.608784 48 1 0 -1.178043 7.372883 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818802 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664166 4.216764 4.771020 0.000000 5 N 5.382785 3.464616 5.612606 2.992492 0.000000 6 N 6.163567 4.751060 5.822021 3.125014 1.347904 7 N 7.502776 4.601689 5.714093 4.763686 2.185578 8 N 2.552343 5.219533 7.417943 2.824704 4.495699 9 N 9.330557 12.580873 13.296250 9.059890 10.401647 10 C 7.340832 5.230049 5.844577 4.213713 2.072646 11 C 6.332953 3.368416 5.543915 4.085482 1.346183 12 C 3.972975 2.918724 5.880380 2.416575 1.437975 13 C 3.996033 2.862493 4.865229 1.400641 2.491470 14 C 2.840366 3.060937 5.793270 2.434532 3.826175 15 C 3.749581 3.990378 5.477048 2.893033 5.031988 16 C 1.734581 4.194294 7.112366 2.968581 4.290551 17 C 1.713659 6.218966 9.489607 5.021359 5.935231 18 C 2.539398 6.260226 8.788107 4.133278 5.437473 19 C 8.174920 11.467672 12.382360 8.029504 9.394241 20 C 3.976434 7.537362 9.529062 4.813582 6.204076 21 C 4.692616 8.592920 10.877551 6.129144 7.179269 22 C 6.063024 9.816733 11.701293 7.012788 8.119405 23 C 6.751546 10.110971 11.320303 6.818586 8.210002 24 C 6.280716 9.233295 10.030046 5.663234 7.369400 25 C 4.968436 7.923019 9.064574 4.532108 6.324444 26 C 5.196108 2.367273 3.612934 2.342013 2.887894 27 C 6.352440 3.616700 2.342121 2.627631 3.656514 28 C 7.499001 4.070732 1.339461 4.009259 4.610980 29 C 7.723535 3.611985 2.343712 4.918387 4.958577 30 C 6.809032 2.344339 3.599315 4.772158 4.416182 31 C 5.508465 1.358186 4.052408 3.662860 3.382536 32 H 8.245923 6.284463 6.279719 4.899081 3.110437 33 H 6.276687 2.707026 5.706330 4.608125 2.128159 34 H 4.198879 4.761285 5.713482 0.969119 3.361274 35 H 2.833449 2.346318 6.086071 3.345492 4.031550 36 H 2.447651 7.109455 10.562905 6.080039 6.841004 37 H 4.415208 8.577318 11.375606 6.623600 7.382761 38 H 6.760816 10.660609 12.741916 8.029913 8.952703 39 H 7.103612 9.694502 9.900804 5.846863 7.722042 40 H 4.904707 7.334314 8.065367 3.682705 5.836879 41 H 6.510431 4.498882 2.587478 2.230358 3.894635 42 H 8.747240 4.499480 2.580170 5.956851 5.918904 43 H 7.236552 2.554084 4.496843 5.736532 5.077262 44 H 3.719146 2.312934 6.376102 3.345704 2.054690 45 H 3.612806 3.890829 6.708401 2.588781 2.049054 46 H 4.228103 4.800595 5.422442 2.540386 5.189302 47 H 3.536862 4.578673 6.415354 3.889746 5.936379 48 H 4.640891 3.726996 4.690212 3.248679 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789172 6.651579 0.000000 9 N 9.721727 11.942476 7.610704 0.000000 10 C 1.318246 1.356455 6.091778 10.757588 0.000000 11 C 2.203849 1.314114 5.746165 11.695586 2.078488 12 C 2.430450 3.584108 3.283105 9.918465 3.457622 13 C 3.221845 4.405796 2.963318 9.986803 4.230463 14 C 4.648976 5.823603 2.467782 10.018828 5.719009 15 C 5.703295 6.883000 3.142086 10.299138 6.731292 16 C 4.935978 6.455213 1.300120 8.868126 6.158533 17 C 6.394582 8.085768 2.300854 7.743570 7.658982 18 C 5.661615 7.580931 1.375932 6.846027 6.970914 19 C 8.792105 11.025216 6.468955 1.158634 9.884908 20 C 6.125213 8.232595 2.455165 5.380107 7.419482 21 C 7.069041 9.143608 3.722331 4.820157 8.319659 22 C 7.816431 9.966074 4.862433 3.501062 9.016413 23 C 7.734723 9.966847 5.073006 2.586768 8.902579 24 C 6.876916 9.133830 4.233120 3.505124 8.061411 25 C 6.021292 8.234982 2.855525 4.824523 7.281156 26 C 3.702395 4.172071 4.422303 11.350017 4.319111 27 C 4.082560 4.502899 5.190488 11.583479 4.515743 28 C 5.068575 4.942439 6.532408 12.913170 5.204847 29 C 5.672060 5.102337 7.190800 13.960967 5.690894 30 C 5.400583 4.801271 6.662738 13.776245 5.528792 31 C 4.468177 4.326991 5.338329 12.531546 4.866848 32 H 2.092488 2.143155 6.809891 10.745523 1.076928 33 H 3.226181 2.143893 6.093656 12.474176 3.137061 34 H 3.386243 5.292498 2.029900 8.173750 4.614630 35 H 5.083475 5.901752 3.315726 10.920562 6.032928 36 H 7.280692 8.951961 3.338922 7.695931 8.525981 37 H 7.417288 9.360913 4.060848 5.622470 8.649452 38 H 8.652860 10.755636 5.819698 3.476952 9.817756 39 H 7.105120 9.360097 4.870885 3.484913 8.220665 40 H 5.547956 7.729012 2.501250 5.639041 6.798078 41 H 3.997211 4.827247 4.948762 10.816044 4.534245 42 H 6.587784 5.791725 8.259891 14.972120 6.464724 43 H 6.157782 5.301244 7.411722 14.657553 6.201999 44 H 3.273983 3.914147 3.771797 10.651465 4.104321 45 H 2.579393 4.189952 2.672810 8.938215 3.785606 46 H 5.611710 7.032353 2.938104 9.551415 6.684053 47 H 6.658601 7.847833 3.447481 10.482976 7.723561 48 H 5.917153 6.798894 4.142326 11.246172 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417022 1.547132 0.000000 14 C 4.702703 2.531727 1.561679 0.000000 15 C 5.857271 3.896299 2.547962 1.528993 0.000000 16 C 5.373624 2.892302 2.506852 1.498937 2.477774 17 C 7.071919 4.645323 4.779246 3.903469 4.685976 18 C 6.696427 4.258335 4.247306 3.658531 4.333345 19 C 10.704256 8.841615 8.905056 8.891497 9.204076 20 C 7.523767 5.235915 5.261355 4.916233 5.447540 21 C 8.466684 6.264486 6.496411 6.126553 6.741818 22 C 9.421369 7.344399 7.562093 7.319315 7.844902 23 C 9.536812 7.549551 7.604733 7.516075 7.880244 24 C 8.707901 6.719749 6.581235 6.570251 6.810111 25 C 7.670291 5.523558 5.328725 5.212404 5.507982 26 C 3.259592 2.525763 1.516947 2.515473 3.006574 27 C 3.943419 3.625351 2.523350 3.559701 3.579294 28 C 4.531429 4.763605 3.792511 4.700383 4.584066 29 C 4.582504 5.102002 4.331937 5.070116 5.086047 30 C 3.997511 4.386579 3.831889 4.401466 4.703016 31 C 3.290437 3.087008 2.547868 3.127866 3.706361 32 H 3.117408 4.442471 5.132792 6.640832 7.573795 33 H 1.077580 2.830804 3.658674 4.710728 5.873548 34 H 4.603847 2.599572 1.920297 2.527236 3.068566 35 H 4.668589 2.762352 2.159362 1.090497 2.156212 36 H 7.948889 5.591261 5.831107 4.937208 5.689537 37 H 8.607063 6.406929 6.778228 6.291644 7.028669 38 H 10.224490 8.199130 8.518517 8.249811 8.826496 39 H 9.038660 7.190314 6.928529 7.044336 7.142360 40 H 7.165394 5.052524 4.618476 4.582890 4.722869 41 H 4.418952 3.873271 2.715411 3.788722 3.673363 42 H 5.406022 6.148923 5.411200 6.114231 6.043621 43 H 4.481813 5.046264 4.675635 5.087276 5.452013 44 H 2.665274 1.087374 2.178346 2.673546 4.141052 45 H 3.283888 1.087798 2.157248 2.833815 4.199327 46 H 6.142459 4.161615 2.760313 2.154088 1.087939 47 H 6.760142 4.691455 3.500069 2.167306 1.088796 48 H 5.807266 4.235995 2.801834 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222532 1.366980 0.000000 19 C 7.718652 6.598856 5.687407 0.000000 20 C 3.585558 2.530011 1.466034 4.221483 0.000000 21 C 4.709607 3.022231 2.496053 3.710362 1.397613 22 C 5.960957 4.396484 3.763633 2.447626 2.416316 23 C 6.306992 5.195603 4.259285 1.428137 2.793350 24 C 5.522067 4.930387 3.751824 2.449279 2.415919 25 C 4.142015 3.752916 2.477636 3.712921 1.397102 26 C 3.835455 6.193557 5.732099 10.294077 6.750919 27 C 4.835446 7.200591 6.552169 10.588688 7.394055 28 C 6.077622 8.476373 7.895286 11.935718 8.770104 29 C 6.520180 8.906954 8.515511 12.945046 9.535680 30 C 5.821421 8.120837 7.908252 12.713388 9.053193 31 C 4.491695 6.768294 6.556203 11.450779 7.717604 32 H 7.019734 8.422478 7.637409 9.956742 7.914748 33 H 5.498901 7.237804 7.041691 11.446360 8.022497 34 H 2.529527 4.276041 3.264167 7.120491 3.851954 35 H 2.116086 4.252485 4.323020 9.779632 5.689178 36 H 3.481332 1.075996 2.203984 6.591137 2.927953 37 H 4.814711 2.731869 2.718730 4.574225 2.152967 38 H 6.848465 5.060194 4.636396 2.663074 3.397058 39 H 6.161833 5.866960 4.619034 2.666452 3.396346 40 H 3.756427 4.016534 2.671389 4.586376 2.141198 41 H 4.860432 7.124754 6.299125 9.863625 6.960388 42 H 7.577932 9.966658 9.588026 13.970046 10.605074 43 H 6.461998 8.660899 8.591091 13.577655 9.806503 44 H 3.060609 4.679164 4.609124 9.551270 5.750781 45 H 2.612796 3.914381 3.434867 7.857986 4.297225 46 H 2.746478 4.795083 4.156553 8.493009 5.033084 47 H 2.700462 4.527342 4.398591 9.380582 5.563007 48 H 3.426835 5.714413 5.382094 10.168009 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778976 2.417169 1.396741 0.000000 25 C 2.406674 2.780412 2.406077 1.382415 0.000000 26 C 8.006721 9.053887 9.029216 7.937262 6.724688 27 C 8.714701 9.636470 9.416520 8.208715 7.112199 28 C 10.091515 11.018848 10.782765 9.556892 8.479008 29 C 10.813084 11.837583 11.731423 10.566276 9.411064 30 C 10.258626 11.376338 11.430808 10.364249 9.128766 31 C 8.899554 10.035878 10.144042 9.126350 7.864615 32 H 8.766234 9.322847 9.097491 8.272135 7.647454 33 H 8.957874 10.007933 10.220192 9.410071 8.289027 34 H 5.171742 6.047485 5.879177 4.757091 3.587602 35 H 6.790272 8.055141 8.380815 7.520631 6.149029 36 H 2.920029 4.238650 5.259852 5.269692 4.275327 37 H 1.081306 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148093 3.394238 3.860717 39 H 3.859350 3.394566 2.147286 1.080395 2.142610 40 H 3.382829 3.860289 3.387272 2.139820 1.079924 41 H 8.304940 9.114513 8.760836 7.496310 6.497339 42 H 11.888735 12.904881 12.773579 11.589030 10.452532 43 H 10.959301 12.127319 12.268062 11.252484 9.987169 44 H 6.678116 7.855374 8.218780 7.485587 6.241771 45 H 5.251061 6.310034 6.565194 5.828753 4.665910 46 H 6.391701 7.365629 7.231936 6.067394 4.845291 47 H 6.770584 7.910642 8.043886 7.063533 5.760941 48 H 7.795471 8.883882 8.868131 7.746131 6.474173 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423806 1.382613 0.000000 30 C 2.436440 2.783110 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384856 1.379956 32 H 5.219402 5.217191 5.837697 6.421906 6.417047 33 H 3.299353 4.156643 4.572556 4.310208 3.475503 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936446 4.873790 4.939439 4.025440 36 H 7.237582 8.269568 9.538231 9.933410 9.099129 37 H 8.289508 9.135566 10.493402 11.097891 10.419959 38 H 10.022312 10.652036 12.034724 12.820196 12.310167 39 H 8.176290 8.266913 9.568594 10.673192 10.610425 40 H 5.921103 6.188400 7.535815 8.523243 8.337647 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894344 3.393713 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875982 4.168978 5.145565 5.204563 4.236079 45 H 3.446106 4.434942 5.672226 6.126195 5.453392 46 H 3.356480 3.618674 4.725462 5.487676 5.321960 47 H 3.999978 4.622963 5.535496 5.919135 5.450325 48 H 2.664989 3.048437 3.806709 4.220471 3.951939 31 32 33 34 35 31 C 0.000000 32 H 5.842006 0.000000 33 H 2.878339 4.148060 0.000000 34 H 4.418749 5.252825 5.157682 0.000000 35 H 2.790455 7.032584 4.431216 3.528524 0.000000 36 H 7.750782 9.266405 8.091037 5.310265 5.194023 37 H 9.043796 9.166900 9.002301 5.702563 6.803447 38 H 10.955898 10.101554 10.795750 7.067897 8.924632 39 H 9.443332 8.329735 9.800521 5.026516 8.055898 40 H 7.130442 7.186682 7.784758 2.795174 5.600133 41 H 3.357011 5.088609 4.841916 3.145995 4.416490 42 H 3.376703 7.120403 5.082405 6.901673 5.937983 43 H 2.127786 7.110566 3.742432 6.533517 4.513872 44 H 2.948583 5.147015 2.581324 3.520628 2.464784 45 H 4.132133 4.646105 3.732570 2.361634 3.245278 46 H 4.347507 7.416416 6.336809 2.607515 3.053049 47 H 4.501474 8.586354 6.693998 3.903173 2.518047 48 H 3.199110 7.636113 5.733033 3.698603 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700333 2.456138 0.000000 39 H 6.281173 4.940368 4.283844 0.000000 40 H 4.740900 4.280256 4.940613 2.472532 0.000000 41 H 8.198207 8.838702 10.154474 7.450102 5.522666 42 H 10.988247 12.176652 13.891997 11.657939 9.545076 43 H 9.585847 11.034341 13.026403 11.553241 9.242458 44 H 5.546338 6.652817 8.645531 8.045788 5.849783 45 H 4.817970 5.401883 7.141778 6.379171 4.346117 46 H 5.810459 6.836010 8.392487 6.285613 3.953925 47 H 5.427323 6.972956 8.846547 7.466392 5.083468 48 H 6.717023 8.086102 9.876455 7.999757 5.623567 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521893 0.000000 44 H 4.625737 6.213788 4.689133 0.000000 45 H 4.473068 7.183198 6.118079 1.769820 0.000000 46 H 3.387625 6.440857 6.184001 4.647809 4.310880 47 H 4.739937 6.824280 6.074700 4.784555 4.893270 48 H 3.332807 5.111116 4.706341 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116020659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717994769 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000004 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000501 -0.000001423 -0.000002208 2 9 0.000000096 -0.000000742 -0.000000668 3 9 0.000002635 0.000001720 0.000000907 4 8 0.000000537 0.000000180 0.000001044 5 7 -0.000000270 -0.000000305 0.000001214 6 7 -0.000000632 0.000000951 0.000001320 7 7 -0.000000368 0.000001344 0.000001705 8 7 -0.000000490 -0.000000286 -0.000000419 9 7 -0.000001055 0.000000389 0.000001210 10 6 -0.000002425 0.000000847 0.000001928 11 6 -0.000001791 0.000000916 0.000000545 12 6 -0.000000818 -0.000000289 0.000000578 13 6 0.000000668 0.000000248 0.000000156 14 6 0.000000485 -0.000000485 -0.000000449 15 6 0.000001488 -0.000000439 -0.000001196 16 6 0.000000485 -0.000001294 -0.000000389 17 6 -0.000000296 -0.000001705 -0.000001284 18 6 0.000000166 -0.000000971 -0.000001309 19 6 -0.000001270 0.000000264 0.000000198 20 6 -0.000000167 -0.000000771 -0.000001095 21 6 -0.000001339 -0.000000835 -0.000000912 22 6 -0.000001085 -0.000000860 -0.000000130 23 6 -0.000000888 0.000000078 -0.000000162 24 6 -0.000000583 0.000000420 0.000000325 25 6 -0.000000292 -0.000000018 0.000000473 26 6 0.000001045 0.000000234 0.000000074 27 6 0.000001637 0.000000693 0.000000693 28 6 0.000001645 0.000001000 0.000000888 29 6 0.000001785 0.000001012 0.000000146 30 6 0.000000877 0.000000295 -0.000000159 31 6 0.000000322 0.000000169 -0.000000102 32 1 -0.000001921 0.000001664 0.000002343 33 1 -0.000001431 0.000000387 0.000000322 34 1 0.000000344 0.000000720 -0.000000386 35 1 0.000000472 -0.000000824 -0.000001248 36 1 -0.000001393 -0.000001916 -0.000001354 37 1 -0.000001962 -0.000001284 -0.000000832 38 1 -0.000002073 -0.000000833 -0.000000225 39 1 -0.000000263 0.000000891 0.000000928 40 1 0.000000277 0.000000250 0.000000513 41 1 0.000001357 0.000001325 0.000000706 42 1 0.000002058 0.000000983 0.000000297 43 1 0.000001003 -0.000000106 -0.000000348 44 1 -0.000000804 -0.000000390 -0.000000317 45 1 -0.000001025 0.000000006 -0.000000286 46 1 0.000001774 -0.000000058 -0.000000708 47 1 0.000001926 -0.000000812 -0.000001561 48 1 0.000002061 -0.000000337 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000929 RMS 0.000000196 Search for a local minimum. Step number 153 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 DE= 1.82D-12 DEPred=-1.93D-12 R=-9.44D-01 Trust test=-9.44D-01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00219 0.00320 0.00437 0.00472 0.00705 Eigenvalues --- 0.00783 0.00869 0.01204 0.01458 0.01562 Eigenvalues --- 0.01603 0.01782 0.01940 0.02005 0.02074 Eigenvalues --- 0.02081 0.02118 0.02147 0.02166 0.02205 Eigenvalues --- 0.02228 0.02234 0.02285 0.02316 0.02333 Eigenvalues --- 0.02347 0.02408 0.02463 0.02704 0.02735 Eigenvalues --- 0.02862 0.03445 0.03859 0.04552 0.04686 Eigenvalues --- 0.04885 0.05087 0.05256 0.05428 0.05549 Eigenvalues --- 0.05668 0.05768 0.05968 0.06446 0.06885 Eigenvalues --- 0.07972 0.08450 0.08967 0.09899 0.11939 Eigenvalues --- 0.12691 0.12891 0.13959 0.14164 0.14274 Eigenvalues --- 0.14562 0.14863 0.15293 0.15535 0.15686 Eigenvalues --- 0.15787 0.15914 0.15943 0.16193 0.16497 Eigenvalues --- 0.17800 0.18742 0.19641 0.19942 0.20363 Eigenvalues --- 0.20967 0.21623 0.21941 0.22157 0.22482 Eigenvalues --- 0.22629 0.23145 0.23669 0.23930 0.24444 Eigenvalues --- 0.24962 0.25097 0.25919 0.26928 0.27642 Eigenvalues --- 0.28299 0.28772 0.29618 0.30785 0.32312 Eigenvalues --- 0.33692 0.35249 0.35582 0.36049 0.36876 Eigenvalues --- 0.37380 0.38634 0.38984 0.40273 0.42185 Eigenvalues --- 0.43220 0.43736 0.44759 0.45290 0.45565 Eigenvalues --- 0.45799 0.46660 0.47542 0.47754 0.48165 Eigenvalues --- 0.48435 0.48656 0.49123 0.49698 0.49932 Eigenvalues --- 0.50241 0.50630 0.50892 0.51518 0.52813 Eigenvalues --- 0.53403 0.54438 0.56079 0.57858 0.58510 Eigenvalues --- 0.59971 0.60310 0.61565 0.62143 0.62989 Eigenvalues --- 0.63824 0.64576 0.65440 0.66578 0.68671 Eigenvalues --- 0.73197 0.75874 1.34237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.63587476D-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= 2.18582954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 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0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.878638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905001 8.064248 6.675676 2 9 0 -1.752088 11.004200 3.035854 3 9 0 2.296313 9.258791 -0.100033 4 8 0 1.182297 8.323105 4.443765 5 7 0 1.088875 11.261546 5.002158 6 7 0 2.345385 11.047021 5.440345 7 7 0 2.230187 12.965966 4.247760 8 7 0 -0.469177 7.321270 6.504811 9 7 0 3.560775 4.031873 12.060185 10 6 0 2.985826 12.095755 4.963100 11 6 0 1.043373 12.403341 4.290509 12 6 0 0.041208 10.303144 5.229383 13 6 0 0.060701 9.131444 4.219258 14 6 0 -1.251242 8.299385 4.378403 15 6 0 -1.236368 7.070978 3.468120 16 6 0 -1.416649 7.872525 5.805723 17 6 0 -2.172768 7.350919 8.051040 18 6 0 -0.872587 7.022495 7.785896 19 6 0 2.813051 4.542581 11.337331 20 6 0 0.073905 6.393683 8.712180 21 6 0 -0.174364 6.353312 10.086972 22 6 0 0.717538 5.746428 10.949451 23 6 0 1.888254 5.170117 10.448215 24 6 0 2.150203 5.213601 9.076947 25 6 0 1.249509 5.820114 8.221400 26 6 0 0.169079 9.642184 2.794994 27 6 0 1.207091 9.217000 1.972980 28 6 0 1.289286 9.684021 0.674068 29 6 0 0.369475 10.570376 0.144971 30 6 0 -0.666697 11.007046 0.957911 31 6 0 -0.744669 10.537905 2.253329 32 1 0 4.037244 12.242213 5.144326 33 1 0 0.133766 12.770099 3.844096 34 1 0 1.064420 7.914942 5.314798 35 1 0 -2.087820 8.945207 4.109637 36 1 0 -2.732580 7.191845 8.956068 37 1 0 -1.064067 6.817154 10.490089 38 1 0 0.522150 5.721132 12.011688 39 1 0 3.056763 4.769708 8.691772 40 1 0 1.444456 5.849714 7.159630 41 1 0 1.945714 8.532844 2.358651 42 1 0 0.472459 10.911539 -0.874151 43 1 0 -1.409209 11.707136 0.604464 44 1 0 -0.910991 10.826167 5.183062 45 1 0 0.174136 9.901054 6.231360 46 1 0 -0.369857 6.454998 3.699072 47 1 0 -2.138624 6.477998 3.608781 48 1 0 -1.178041 7.372885 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818800 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664166 4.216764 4.771021 0.000000 5 N 5.382790 3.464628 5.612601 2.992485 0.000000 6 N 6.163565 4.751072 5.822024 3.125006 1.347904 7 N 7.502784 4.601711 5.714090 4.763680 2.185579 8 N 2.552343 5.219530 7.417943 2.824703 4.495694 9 N 9.330555 12.580874 13.296256 9.059893 10.401644 10 C 7.340832 5.230067 5.844580 4.213705 2.072644 11 C 6.332962 3.368435 5.543907 4.085476 1.346184 12 C 3.972980 2.918726 5.880379 2.416575 1.437975 13 C 3.996034 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749578 3.990371 5.477050 2.893034 5.031986 16 C 1.734580 4.194292 7.112368 2.968581 4.290552 17 C 1.713660 6.218965 9.489608 5.021358 5.935233 18 C 2.539399 6.260223 8.788107 4.133276 5.437470 19 C 8.174918 11.467673 12.382364 8.029505 9.394236 20 C 3.976433 7.537359 9.529063 4.813581 6.204072 21 C 4.692614 8.592918 10.877552 6.129143 7.179267 22 C 6.063022 9.816732 11.701296 7.012789 8.119403 23 C 6.751544 10.110970 11.320306 6.818587 8.209997 24 C 6.280715 9.233294 10.030049 5.663235 7.369393 25 C 4.968436 7.923018 9.064576 4.532108 6.324437 26 C 5.196108 2.367273 3.612935 2.342014 2.887895 27 C 6.352440 3.616700 2.342122 2.627631 3.656510 28 C 7.499001 4.070732 1.339461 4.009259 4.610978 29 C 7.723534 3.611985 2.343712 4.918388 4.958580 30 C 6.809031 2.344339 3.599315 4.772159 4.416190 31 C 5.508464 1.358186 4.052408 3.662861 3.382544 32 H 8.245920 6.284480 6.279725 4.899073 3.110434 33 H 6.276702 2.707046 5.706316 4.608121 2.128162 34 H 4.198879 4.761283 5.713483 0.969118 3.361265 35 H 2.833448 2.346312 6.086073 3.345493 4.031552 36 H 2.447653 7.109455 10.562907 6.080040 6.841008 37 H 4.415205 8.577316 11.375607 6.623600 7.382761 38 H 6.760813 10.660608 12.741919 8.029914 8.952702 39 H 7.103610 9.694501 9.900808 5.846864 7.722033 40 H 4.904707 7.334313 8.065369 3.682704 5.836870 41 H 6.510432 4.498883 2.587479 2.230358 3.894627 42 H 8.747239 4.499481 2.580169 5.956852 5.918909 43 H 7.236549 2.554084 4.496844 5.736533 5.077273 44 H 3.719162 2.312929 6.376093 3.345704 2.054689 45 H 3.612805 3.890826 6.708403 2.588785 2.049054 46 H 4.228098 4.800590 5.422446 2.540389 5.189301 47 H 3.536858 4.578663 6.415355 3.889748 5.936378 48 H 4.640889 3.726989 4.690212 3.248679 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789161 6.651573 0.000000 9 N 9.721716 11.942464 7.610704 0.000000 10 C 1.318245 1.356455 6.091767 10.757572 0.000000 11 C 2.203851 1.314115 5.746163 11.695582 2.078488 12 C 2.430450 3.584108 3.283105 9.918469 3.457620 13 C 3.221843 4.405796 2.963318 9.986805 4.230461 14 C 4.648973 5.823606 2.467781 10.018829 5.719007 15 C 5.703292 6.883002 3.142088 10.299141 6.731290 16 C 4.935973 6.455215 1.300119 8.868126 6.158528 17 C 6.394576 8.085771 2.300854 7.743566 7.658977 18 C 5.661604 7.580927 1.375931 6.846025 6.970903 19 C 8.792093 11.025205 6.468955 1.158634 9.884892 20 C 6.125200 8.232587 2.455164 5.380106 7.419467 21 C 7.069031 9.143602 3.722330 4.820157 8.319647 22 C 7.816420 9.966067 4.862432 3.501061 9.016400 23 C 7.734711 9.966836 5.073005 2.586768 8.902562 24 C 6.876901 9.133816 4.233120 3.505125 8.061392 25 C 6.021277 8.234970 2.855525 4.824524 7.281139 26 C 3.702399 4.172076 4.422302 11.350020 4.319116 27 C 4.082562 4.502898 5.190487 11.583483 4.515744 28 C 5.068581 4.942442 6.532407 12.913175 5.204855 29 C 5.672071 5.102350 7.190799 13.960971 5.690908 30 C 5.400596 4.801292 6.662736 13.776249 5.528811 31 C 4.468187 4.327008 5.338327 12.531549 4.866862 32 H 2.092486 2.143153 6.809877 10.745501 1.076927 33 H 3.226184 2.143895 6.093659 12.474177 3.137062 34 H 3.386230 5.292487 2.029900 8.173754 4.614617 35 H 5.083474 5.901759 3.315726 10.920562 6.032929 36 H 7.280688 8.951965 3.338923 7.695927 8.525977 37 H 7.417281 9.360911 4.060846 5.622469 8.649443 38 H 8.652852 10.755630 5.819697 3.476952 9.817745 39 H 7.105104 9.360081 4.870885 3.484915 8.220644 40 H 5.547939 7.728997 2.501250 5.639041 6.798058 41 H 3.997207 4.827238 4.948763 10.816049 4.534239 42 H 6.587796 5.791739 8.259890 14.972125 6.464741 43 H 6.157798 5.301270 7.411719 14.657556 6.202022 44 H 3.273982 3.914145 3.771806 10.651476 4.104318 45 H 2.579392 4.189951 2.672810 8.938222 3.785603 46 H 5.611706 7.032353 2.938105 9.551419 6.684049 47 H 6.658598 7.847835 3.447485 10.482982 7.723559 48 H 5.917149 6.798895 4.142326 11.246175 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498936 2.477774 17 C 7.071925 4.645327 4.779247 3.903468 4.685975 18 C 6.696427 4.258337 4.247305 3.658529 4.333344 19 C 10.704251 8.841618 8.905057 8.891497 9.204078 20 C 7.523764 5.235916 5.261355 4.916232 5.447541 21 C 8.466683 6.264488 6.496410 6.126551 6.741817 22 C 9.421368 7.344403 7.562094 7.319314 7.844902 23 C 9.536808 7.549553 7.604734 7.516075 7.880245 24 C 8.707894 6.719751 6.581235 6.570252 6.810114 25 C 7.670285 5.523559 5.328725 5.212405 5.507986 26 C 3.259593 2.525762 1.516947 2.515473 3.006572 27 C 3.943414 3.625349 2.523350 3.559702 3.579294 28 C 4.531426 4.763603 3.792511 4.700383 4.584065 29 C 4.582508 5.102001 4.331937 5.070115 5.086044 30 C 3.997522 4.386580 3.831889 4.401464 4.703010 31 C 3.290448 3.087008 2.547868 3.127863 3.706355 32 H 3.117407 4.442468 5.132790 6.640829 7.573791 33 H 1.077581 2.830805 3.658674 4.710734 5.873551 34 H 4.603840 2.599571 1.920296 2.527236 3.068570 35 H 4.668595 2.762351 2.159362 1.090497 2.156212 36 H 7.948896 5.591266 5.831109 4.937208 5.689536 37 H 8.607066 6.406932 6.778227 6.291641 7.028667 38 H 10.224491 8.199134 8.518517 8.249809 8.826495 39 H 9.038651 7.190315 6.928529 7.044337 7.142363 40 H 7.165386 5.052524 4.618476 4.582892 4.722874 41 H 4.418942 3.873269 2.715411 3.788724 3.673366 42 H 5.406027 6.148923 5.411201 6.114230 6.043618 43 H 4.481829 5.046265 4.675635 5.087273 5.452006 44 H 2.665272 1.087374 2.178346 2.673551 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142459 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807266 4.235994 2.801833 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397100 26 C 3.835455 6.193558 5.732097 10.294078 6.750918 27 C 4.835447 7.200592 6.552168 10.588691 7.394055 28 C 6.077622 8.476373 7.895285 11.935721 8.770104 29 C 6.520180 8.906954 8.515510 12.945048 9.535679 30 C 5.821420 8.120837 7.908250 12.713390 9.053192 31 C 4.491694 6.768294 6.556201 11.450780 7.717603 32 H 7.019727 8.422469 7.637394 9.956720 7.914728 33 H 5.498909 7.237816 7.041696 11.446361 8.022500 34 H 2.529528 4.276041 3.264166 7.120493 3.851954 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731864 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586374 2.141196 41 H 4.860433 7.124755 6.299124 9.863628 6.960388 42 H 7.577931 9.966658 9.588025 13.970049 10.605074 43 H 6.461996 8.660898 8.591088 13.577657 9.806502 44 H 3.060620 4.679180 4.609136 9.551280 5.750791 45 H 2.612795 3.914382 3.434868 7.857992 4.297228 46 H 2.746477 4.795080 4.156552 8.493011 5.033084 47 H 2.700464 4.527342 4.398593 9.380587 5.563010 48 H 3.426835 5.714412 5.382093 10.168010 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006721 9.053888 9.029216 7.937262 6.724688 27 C 8.714700 9.636471 9.416521 8.208716 7.112200 28 C 10.091515 11.018849 10.782767 9.556894 8.479008 29 C 10.813083 11.837584 11.731425 10.566278 9.411065 30 C 10.258625 11.376338 11.430809 10.364250 9.128766 31 C 8.899553 10.035878 10.144043 9.126350 7.864615 32 H 8.766216 9.322829 9.097469 8.272111 7.647431 33 H 8.957880 10.007937 10.220193 9.410070 8.289026 34 H 5.171742 6.047486 5.879178 4.757093 3.587603 35 H 6.790270 8.055140 8.380814 7.520631 6.149029 36 H 2.920026 4.238646 5.259848 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304941 9.114515 8.760839 7.496312 6.497340 42 H 11.888735 12.904882 12.773581 11.589032 10.452533 43 H 10.959300 12.127319 12.268062 11.252484 9.987168 44 H 6.678127 7.855386 8.218790 7.485596 6.241780 45 H 5.251065 6.310039 6.565200 5.828759 4.665915 46 H 6.391700 7.365630 7.231938 6.067397 4.845294 47 H 6.770585 7.910645 8.043890 7.063539 5.760947 48 H 7.795470 8.883882 8.868132 7.746132 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219408 5.217194 5.837708 6.421925 6.417068 33 H 3.299351 4.156634 4.572547 4.310204 3.475508 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237583 8.269569 9.538232 9.933410 9.099128 37 H 8.289507 9.135566 10.493401 11.097891 10.419957 38 H 10.022313 10.652038 12.034726 12.820197 12.310168 39 H 8.176291 8.266914 9.568596 10.673194 10.610426 40 H 5.921103 6.188401 7.535815 8.523243 8.337647 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168971 5.145556 5.204554 4.236071 45 H 3.446106 4.434944 5.672227 6.126195 5.453391 46 H 3.356481 3.618676 4.725462 5.487676 5.321956 47 H 3.999976 4.622963 5.535493 5.919129 5.450317 48 H 2.664985 3.048435 3.806706 4.220466 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842022 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252810 5.157677 0.000000 35 H 2.790452 7.032584 4.431225 3.528524 0.000000 36 H 7.750782 9.266396 8.091051 5.310266 5.194024 37 H 9.043795 9.166887 9.002310 5.702563 6.803444 38 H 10.955899 10.101537 10.795756 7.067899 8.924630 39 H 9.443333 8.329709 9.800517 5.026518 8.055898 40 H 7.130441 7.186657 7.784755 2.795174 5.600135 41 H 3.357011 5.088605 4.841904 3.145996 4.416491 42 H 3.376704 7.120425 5.082402 6.901674 5.937982 43 H 2.127786 7.110592 3.742443 6.533516 4.513868 44 H 2.948575 5.147011 2.581322 3.520630 2.464787 45 H 4.132131 4.646102 3.732569 2.361638 3.245273 46 H 4.347504 7.416411 6.336811 2.607520 3.053049 47 H 4.501467 8.586350 6.694002 3.903178 2.518046 48 H 3.199103 7.636111 5.733033 3.698604 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297292 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281170 4.940366 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198209 8.838703 10.154477 7.450104 5.522667 42 H 10.988248 12.176651 13.891999 11.657941 9.545076 43 H 9.585847 11.034339 13.026403 11.553241 9.242457 44 H 5.546355 6.652830 8.645543 8.045795 5.849789 45 H 4.817971 5.401885 7.141783 6.379176 4.346120 46 H 5.810457 6.836008 8.392486 6.285617 3.953930 47 H 5.427323 6.972955 8.846548 7.466398 5.083476 48 H 6.717022 8.086099 9.876454 7.999759 5.623570 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625732 6.213779 4.689125 0.000000 45 H 4.473071 7.183199 6.118078 1.769820 0.000000 46 H 3.387631 6.440855 6.183997 4.647814 4.310883 47 H 4.739940 6.824273 6.074689 4.784560 4.893270 48 H 3.332808 5.111111 4.706333 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116580923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718555077 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000002 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000310 -0.000001685 -0.000001568 2 9 0.000000105 -0.000000552 -0.000000639 3 9 0.000002391 0.000001686 0.000001084 4 8 0.000000624 0.000000557 0.000000279 5 7 -0.000001320 0.000000490 0.000000753 6 7 -0.000001110 0.000000940 0.000001401 7 7 -0.000001570 0.000000982 0.000001671 8 7 0.000000192 -0.000000514 -0.000000651 9 7 -0.000001275 0.000000482 0.000000836 10 6 -0.000001214 0.000001391 0.000001716 11 6 -0.000000949 0.000000488 0.000000939 12 6 -0.000000741 -0.000000077 0.000000013 13 6 0.000000211 0.000000029 -0.000000040 14 6 0.000000671 -0.000000514 -0.000000869 15 6 0.000001607 -0.000000424 -0.000000970 16 6 -0.000000028 -0.000000774 -0.000001086 17 6 -0.000000871 -0.000001436 -0.000001477 18 6 -0.000000629 -0.000000968 -0.000000641 19 6 -0.000001036 0.000000242 0.000000734 20 6 -0.000000665 -0.000000564 -0.000000376 21 6 -0.000001340 -0.000000936 -0.000000527 22 6 -0.000001505 -0.000000590 -0.000000210 23 6 -0.000000946 -0.000000094 0.000000309 24 6 -0.000000266 0.000000249 0.000000394 25 6 -0.000000112 -0.000000002 0.000000041 26 6 0.000000699 0.000000380 0.000000092 27 6 0.000001386 0.000000944 0.000000479 28 6 0.000001839 0.000001259 0.000000590 29 6 0.000001656 0.000000775 0.000000377 30 6 0.000001163 0.000000190 -0.000000094 31 6 0.000000714 -0.000000027 -0.000000336 32 1 -0.000001480 0.000001728 0.000002398 33 1 -0.000001047 0.000000079 0.000000598 34 1 0.000000314 0.000000291 0.000000397 35 1 0.000000533 -0.000000911 -0.000001107 36 1 -0.000001044 -0.000001902 -0.000001795 37 1 -0.000001660 -0.000001394 -0.000000966 38 1 -0.000001941 -0.000000906 -0.000000337 39 1 0.000000176 0.000000711 0.000000752 40 1 0.000000390 0.000000228 0.000000057 41 1 0.000001569 0.000001158 0.000000813 42 1 0.000002042 0.000001003 0.000000480 43 1 0.000000977 -0.000000077 -0.000000365 44 1 -0.000000915 -0.000000553 -0.000000261 45 1 -0.000000973 -0.000000235 0.000000208 46 1 0.000001830 -0.000000081 -0.000000647 47 1 0.000001845 -0.000000850 -0.000001524 48 1 0.000002011 -0.000000213 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000047 Search for a local minimum. Step number 154 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 69 70 71 72 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 92 94 95 96 99 100 101 102 103 104 105 107 108 109 110 111 112 114 115 116 117 118 119 120 123 124 125 126 127 128 129 131 132 133 134 136 137 138 139 140 141 142 143 144 145 146 147 149 150 151 153 154 DE= -5.05D-11 DEPred=-1.88D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00169 0.00242 0.00393 0.00622 0.00694 Eigenvalues --- 0.00718 0.00903 0.01212 0.01531 0.01579 Eigenvalues --- 0.01633 0.01802 0.01937 0.02002 0.02037 Eigenvalues --- 0.02082 0.02123 0.02146 0.02163 0.02205 Eigenvalues --- 0.02225 0.02236 0.02260 0.02287 0.02311 Eigenvalues --- 0.02342 0.02387 0.02449 0.02669 0.02698 Eigenvalues --- 0.02851 0.03356 0.04014 0.04378 0.04679 Eigenvalues --- 0.04896 0.05219 0.05305 0.05354 0.05546 Eigenvalues --- 0.05631 0.05703 0.05954 0.06143 0.06754 Eigenvalues --- 0.08136 0.08432 0.09040 0.09897 0.11856 Eigenvalues --- 0.12616 0.13102 0.13659 0.13856 0.14329 Eigenvalues --- 0.14392 0.14973 0.15302 0.15500 0.15612 Eigenvalues --- 0.15791 0.15895 0.15936 0.16626 0.16679 Eigenvalues --- 0.17228 0.18699 0.19617 0.20134 0.20419 Eigenvalues --- 0.20975 0.21277 0.22047 0.22152 0.22316 Eigenvalues --- 0.22660 0.23194 0.23572 0.24056 0.24181 Eigenvalues --- 0.24683 0.25050 0.25436 0.26759 0.27661 Eigenvalues --- 0.28107 0.28399 0.29498 0.30014 0.31669 Eigenvalues --- 0.32545 0.33298 0.34945 0.35582 0.36278 Eigenvalues --- 0.36877 0.37300 0.39130 0.40050 0.41265 Eigenvalues --- 0.43147 0.43902 0.44629 0.45169 0.45438 Eigenvalues --- 0.46013 0.46880 0.47025 0.47711 0.47871 Eigenvalues --- 0.48305 0.48864 0.49208 0.49586 0.49917 Eigenvalues --- 0.50221 0.50653 0.51119 0.51379 0.52584 Eigenvalues --- 0.53652 0.54341 0.56480 0.58139 0.59625 Eigenvalues --- 0.60324 0.60444 0.61907 0.63022 0.63467 Eigenvalues --- 0.64486 0.64568 0.65928 0.67742 0.69851 Eigenvalues --- 0.73288 0.75898 1.33639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.89537000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68642520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07659 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 -0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D3 0.00628 -0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 0.00000 0.00000 -3.10944 D5 1.14841 -0.00000 0.00000 0.00000 0.00000 1.14841 D6 -0.95341 0.00000 0.00000 0.00000 0.00000 -0.95341 D7 -3.03071 -0.00000 0.00000 0.00000 0.00000 -3.03070 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07641 D10 -0.00874 -0.00000 0.00000 -0.00000 -0.00000 -0.00874 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3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.20655 0.00000 0.00000 0.00000 0.00000 1.20655 D31 -2.96044 -0.00000 0.00000 0.00000 0.00000 -2.96044 D32 -0.85145 0.00000 0.00000 0.00000 0.00000 -0.85145 D33 -2.96093 0.00000 0.00000 0.00000 0.00000 -2.96093 D34 -0.84474 0.00000 0.00000 0.00000 0.00000 -0.84474 D35 1.26425 0.00000 0.00000 0.00000 0.00000 1.26426 D36 -0.87819 0.00000 0.00000 0.00000 0.00000 -0.87819 D37 1.23800 -0.00000 0.00000 0.00000 0.00000 1.23800 D38 -2.93619 0.00000 0.00000 0.00000 0.00000 -2.93618 D39 -0.96035 0.00000 0.00000 0.00000 0.00000 -0.96035 D40 1.16495 0.00000 0.00000 0.00000 0.00000 1.16495 D41 -3.05618 -0.00000 0.00000 0.00000 0.00000 -3.05618 D42 -3.07239 0.00000 0.00000 0.00000 0.00000 -3.07239 D43 -0.94709 0.00000 0.00000 0.00000 0.00000 -0.94709 D44 1.11497 -0.00000 0.00000 0.00000 0.00000 1.11497 D45 1.08631 0.00000 0.00000 0.00000 0.00000 1.08631 D46 -3.07157 0.00000 0.00000 0.00000 0.00000 -3.07157 D47 -1.00951 -0.00000 0.00000 0.00000 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0.00780 D84 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D87 -3.11500 0.00000 0.00000 0.00000 0.00000 -3.11500 D88 0.01678 0.00000 0.00000 0.00000 0.00000 0.01678 D89 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D90 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D91 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D92 -3.12998 0.00000 0.00000 0.00000 0.00000 -3.12998 D93 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D94 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D95 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D97 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 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=-2.176888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064254 6.675677 2 9 0 -1.752085 11.004201 3.035853 3 9 0 2.296314 9.258787 -0.100033 4 8 0 1.182298 8.323105 4.443767 5 7 0 1.088871 11.261549 5.002160 6 7 0 2.345381 11.047028 5.440347 7 7 0 2.230179 12.965972 4.247763 8 7 0 -0.469177 7.321268 6.504809 9 7 0 3.560775 4.031868 12.060180 10 6 0 2.985821 12.095762 4.963103 11 6 0 1.043368 12.403344 4.290511 12 6 0 0.041206 10.303144 5.229384 13 6 0 0.060701 9.131444 4.219258 14 6 0 -1.251241 8.299384 4.378402 15 6 0 -1.236365 7.070976 3.468121 16 6 0 -1.416649 7.872525 5.805722 17 6 0 -2.172766 7.350924 8.051041 18 6 0 -0.872587 7.022496 7.785896 19 6 0 2.813051 4.542578 11.337328 20 6 0 0.073905 6.393683 8.712179 21 6 0 -0.174359 6.353319 10.086972 22 6 0 0.717543 5.746435 10.949451 23 6 0 1.888254 5.170114 10.448213 24 6 0 2.150197 5.213590 9.076944 25 6 0 1.249504 5.820105 8.221397 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207092 9.216999 1.972980 28 6 0 1.289288 9.684018 0.674068 29 6 0 0.369478 10.570374 0.144971 30 6 0 -0.666694 11.007046 0.957911 31 6 0 -0.744666 10.537905 2.253328 32 1 0 4.037238 12.242223 5.144330 33 1 0 0.133760 12.770099 3.844097 34 1 0 1.064419 7.914941 5.314800 35 1 0 -2.087819 8.945206 4.109635 36 1 0 -2.732578 7.191852 8.956069 37 1 0 -1.064058 6.817169 10.490090 38 1 0 0.522159 5.721145 12.011689 39 1 0 3.056754 4.769690 8.691767 40 1 0 1.444446 5.849698 7.159626 41 1 0 1.945715 8.532841 2.358651 42 1 0 0.472463 10.911536 -0.874151 43 1 0 -1.409205 11.707136 0.604463 44 1 0 -0.910994 10.826165 5.183063 45 1 0 0.174135 9.901054 6.231360 46 1 0 -0.369853 6.454997 3.699073 47 1 0 -2.138620 6.477995 3.608782 48 1 0 -1.178039 7.372883 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664164 4.216764 4.771022 0.000000 5 N 5.382783 3.464624 5.612606 2.992488 0.000000 6 N 6.163560 4.751069 5.822029 3.125010 1.347904 7 N 7.502777 4.601706 5.714098 4.763684 2.185579 8 N 2.552343 5.219531 7.417942 2.824702 4.495696 9 N 9.330555 12.580874 13.296252 9.059891 10.401646 10 C 7.340826 5.230062 5.844586 4.213709 2.072645 11 C 6.332955 3.368430 5.543914 4.085478 1.346184 12 C 3.972974 2.918724 5.880380 2.416575 1.437975 13 C 3.996032 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060934 5.793270 2.434532 3.826175 15 C 3.749581 3.990374 5.477048 2.893034 5.031988 16 C 1.734580 4.194292 7.112366 2.968580 4.290551 17 C 1.713660 6.218964 9.489606 5.021356 5.935229 18 C 2.539399 6.260223 8.788106 4.133275 5.437469 19 C 8.174918 11.467673 12.382361 8.029503 9.394239 20 C 3.976433 7.537360 9.529061 4.813579 6.204073 21 C 4.692614 8.592916 10.877548 6.129139 7.179261 22 C 6.063022 9.816730 11.701292 7.012785 8.119399 23 C 6.751545 10.110970 11.320303 6.818585 8.209999 24 C 6.280715 9.233296 10.030048 5.663236 7.369402 25 C 4.968436 7.923021 9.064576 4.532109 6.324445 26 C 5.196107 2.367273 3.612935 2.342014 2.887896 27 C 6.352439 3.616700 2.342122 2.627632 3.656514 28 C 7.499000 4.070732 1.339461 4.009260 4.610982 29 C 7.723533 3.611985 2.343712 4.918388 4.958582 30 C 6.809030 2.344339 3.599315 4.772159 4.416190 31 C 5.508462 1.358186 4.052408 3.662861 3.382543 32 H 8.245915 6.284476 6.279733 4.899077 3.110435 33 H 6.276694 2.707040 5.706322 4.608122 2.128161 34 H 4.198876 4.761283 5.713484 0.969119 3.361268 35 H 2.833449 2.346313 6.086071 3.345492 4.031551 36 H 2.447652 7.109454 10.562905 6.080037 6.841002 37 H 4.415205 8.577311 11.375601 6.623593 7.382750 38 H 6.760813 10.660605 12.741913 8.029908 8.952694 39 H 7.103610 9.694505 9.900809 5.846867 7.722047 40 H 4.904706 7.334318 8.065371 3.682710 5.836885 41 H 6.510431 4.498882 2.587478 2.230359 3.894633 42 H 8.747238 4.499481 2.580169 5.956853 5.918910 43 H 7.236549 2.554084 4.496844 5.736533 5.077270 44 H 3.719153 2.312929 6.376096 3.345704 2.054689 45 H 3.612800 3.890825 6.708404 2.588783 2.049054 46 H 4.228102 4.800592 5.422443 2.540388 5.189302 47 H 3.536863 4.578668 6.415353 3.889747 5.936378 48 H 4.640891 3.726992 4.690211 3.248680 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789165 6.651576 0.000000 9 N 9.721720 11.942469 7.610704 0.000000 10 C 1.318245 1.356455 6.091770 10.757577 0.000000 11 C 2.203850 1.314115 5.746164 11.695585 2.078487 12 C 2.430450 3.584108 3.283106 9.918470 3.457620 13 C 3.221844 4.405797 2.963318 9.986804 4.230462 14 C 4.648974 5.823606 2.467781 10.018828 5.719008 15 C 5.703294 6.883004 3.142085 10.299137 6.731293 16 C 4.935973 6.455214 1.300120 8.868125 6.158529 17 C 6.394573 8.085766 2.300854 7.743567 7.658973 18 C 5.661605 7.580926 1.375931 6.846025 6.970904 19 C 8.792097 11.025209 6.468954 1.158634 9.884897 20 C 6.125202 8.232588 2.455165 5.380106 7.419470 21 C 7.069026 9.143596 3.722329 4.820157 8.319641 22 C 7.816416 9.966062 4.862432 3.501061 9.016396 23 C 7.734714 9.966840 5.073005 2.586768 8.902567 24 C 6.876912 9.133827 4.233120 3.505124 8.061405 25 C 6.021288 8.234981 2.855526 4.824523 7.281151 26 C 3.702400 4.172078 4.422301 11.350018 4.319117 27 C 4.082565 4.502904 5.190486 11.583480 4.515749 28 C 5.068584 4.942448 6.532406 12.913172 5.204859 29 C 5.672071 5.102352 7.190798 13.960969 5.690909 30 C 5.400595 4.801291 6.662736 13.776247 5.528809 31 C 4.468186 4.327006 5.338327 12.531548 4.866860 32 H 2.092486 2.143154 6.809881 10.745507 1.076928 33 H 3.226183 2.143895 6.093659 12.474179 3.137061 34 H 3.386235 5.292492 2.029898 8.173751 4.614622 35 H 5.083474 5.901758 3.315726 10.920562 6.032929 36 H 7.280683 8.951959 3.338923 7.695927 8.525972 37 H 7.417269 9.360898 4.060845 5.622469 8.649431 38 H 8.652844 10.755622 5.819696 3.476952 9.817736 39 H 7.105122 9.360098 4.870885 3.484914 8.220664 40 H 5.547958 7.729015 2.501251 5.639041 6.798078 41 H 3.997213 4.827247 4.948761 10.816046 4.534247 42 H 6.587796 5.791742 8.259889 14.972122 6.464742 43 H 6.157795 5.301266 7.411719 14.657555 6.202018 44 H 3.273982 3.914145 3.771805 10.651475 4.104318 45 H 2.579392 4.189951 2.672811 8.938222 3.785604 46 H 5.611708 7.032355 2.938103 9.551414 6.684052 47 H 6.658600 7.847837 3.447481 10.482976 7.723560 48 H 5.917153 6.798899 4.142324 11.246171 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477774 17 C 7.071920 4.645323 4.779245 3.903468 4.685976 18 C 6.696426 4.258336 4.247304 3.658529 4.333343 19 C 10.704254 8.841619 8.905056 8.891496 9.204074 20 C 7.523765 5.235916 5.261354 4.916231 5.447539 21 C 8.466678 6.264484 6.496407 6.126550 6.741816 22 C 9.421363 7.344399 7.562091 7.319313 7.844901 23 C 9.536810 7.549554 7.604733 7.516074 7.880242 24 C 8.707903 6.719756 6.581237 6.570251 6.810109 25 C 7.670293 5.523565 5.328727 5.212404 5.507981 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943418 3.625351 2.523350 3.559701 3.579293 28 C 4.531431 4.763604 3.792511 4.700382 4.584064 29 C 4.582510 5.102002 4.331937 5.070115 5.086044 30 C 3.997522 4.386580 3.831889 4.401464 4.703012 31 C 3.290447 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132792 6.640831 7.573794 33 H 1.077581 2.830804 3.658674 4.710733 5.873551 34 H 4.603843 2.599571 1.920296 2.527235 3.068568 35 H 4.668593 2.762351 2.159361 1.090497 2.156212 36 H 7.948890 5.591261 5.831106 4.937208 5.689538 37 H 8.607054 6.406923 6.778221 6.291640 7.028667 38 H 10.224482 8.199128 8.518513 8.249808 8.826495 39 H 9.038665 7.190323 6.928533 7.044337 7.142358 40 H 7.165400 5.052534 4.618481 4.582892 4.722868 41 H 4.418948 3.873271 2.715411 3.788723 3.673364 42 H 5.406029 6.148923 5.411201 6.114230 6.043618 43 H 4.481826 5.046264 4.675635 5.087273 5.452008 44 H 2.665272 1.087374 2.178346 2.673549 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142460 4.161617 2.760314 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807269 4.235995 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193556 5.732097 10.294077 6.750918 27 C 4.835446 7.200590 6.552167 10.588688 7.394053 28 C 6.077621 8.476372 7.895284 11.935718 8.770102 29 C 6.520179 8.906953 8.515509 12.945046 9.535678 30 C 5.821419 8.120836 7.908249 12.713389 9.053191 31 C 4.491694 6.768293 6.556201 11.450779 7.717602 32 H 7.019728 8.422466 7.637395 9.956726 7.914732 33 H 5.498907 7.237810 7.041694 11.446362 8.022499 34 H 2.529526 4.276038 3.264164 7.120491 3.851951 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731866 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586374 2.141197 41 H 4.860432 7.124753 6.299123 9.863625 6.960386 42 H 7.577931 9.966656 9.588024 13.970046 10.605073 43 H 6.461996 8.660897 8.591088 13.577656 9.806501 44 H 3.060617 4.679173 4.609133 9.551280 5.750789 45 H 2.612794 3.914377 3.434866 7.857993 4.297227 46 H 2.746477 4.795082 4.156551 8.493007 5.033082 47 H 2.700463 4.527343 4.398591 9.380581 5.563006 48 H 3.426835 5.714413 5.382092 10.168006 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006718 9.053885 9.029215 7.937264 6.724689 27 C 8.714697 9.636467 9.416519 8.208717 7.112201 28 C 10.091511 11.018845 10.782765 9.556894 8.479009 29 C 10.813080 11.837581 11.731423 10.566278 9.411066 30 C 10.258622 11.376335 11.430808 10.364251 9.128768 31 C 8.899550 10.035875 10.144042 9.126352 7.864617 32 H 8.766211 9.322825 9.097474 8.272125 7.647445 33 H 8.957874 10.007933 10.220194 9.410076 8.289033 34 H 5.171737 6.047482 5.879176 4.757094 3.587604 35 H 6.790270 8.055140 8.380814 7.520631 6.149030 36 H 2.920028 4.238647 5.259848 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304937 9.114511 8.760836 7.496312 6.497341 42 H 11.888732 12.904879 12.773579 11.589032 10.452534 43 H 10.959297 12.127316 12.268061 11.252485 9.987170 44 H 6.678121 7.855381 8.218790 7.485599 6.241783 45 H 5.251059 6.310034 6.565200 5.828764 4.665920 46 H 6.391699 7.365628 7.231934 6.067392 4.845288 47 H 6.770584 7.910643 8.043885 7.063531 5.760939 48 H 7.795469 8.883880 8.868129 7.746128 6.474171 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219409 5.217199 5.837712 6.421925 6.417066 33 H 3.299352 4.156639 4.572551 4.310207 3.475508 34 H 3.183460 3.589355 4.971579 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237582 8.269568 9.538230 9.933409 9.099127 37 H 8.289502 9.135561 10.493396 11.097886 10.419952 38 H 10.022309 10.652033 12.034721 12.820192 12.310164 39 H 8.176294 8.266917 9.568598 10.673196 10.610429 40 H 5.921108 6.188404 7.535818 8.523246 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236073 45 H 3.446106 4.434944 5.672227 6.126196 5.453391 46 H 3.356480 3.618674 4.725461 5.487675 5.321957 47 H 3.999977 4.622962 5.535493 5.919131 5.450320 48 H 2.664987 3.048435 3.806707 4.220468 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842020 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252816 5.157679 0.000000 35 H 2.790452 7.032584 4.431223 3.528522 0.000000 36 H 7.750780 9.266392 8.091044 5.310262 5.194024 37 H 9.043790 9.166874 9.002298 5.702556 6.803443 38 H 10.955895 10.101528 10.795748 7.067893 8.924630 39 H 9.443336 8.329731 9.800528 5.026521 8.055899 40 H 7.130446 7.186680 7.784766 2.795181 5.600135 41 H 3.357011 5.088613 4.841909 3.145997 4.416490 42 H 3.376704 7.120425 5.082405 6.901674 5.937981 43 H 2.127786 7.110588 3.742441 6.533516 4.513869 44 H 2.948577 5.147012 2.581322 3.520629 2.464786 45 H 4.132131 4.646103 3.732569 2.361637 3.245273 46 H 4.347505 7.416414 6.336811 2.607517 3.053049 47 H 4.501470 8.586353 6.694002 3.903174 2.518047 48 H 3.199106 7.636115 5.733035 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838697 10.154471 7.450106 5.522670 42 H 10.988246 12.176646 13.891994 11.657943 9.545079 43 H 9.585846 11.034335 13.026399 11.553244 9.242461 44 H 5.546347 6.652820 8.645536 8.045801 5.849797 45 H 4.817966 5.401875 7.141776 6.379184 4.346131 46 H 5.810459 6.836008 8.392486 6.285610 3.953922 47 H 5.427325 6.972957 8.846548 7.466389 5.083465 48 H 6.717023 8.086099 9.876453 7.999754 5.623565 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213782 4.689127 0.000000 45 H 4.473071 7.183199 6.118077 1.769820 0.000000 46 H 3.387627 6.440855 6.183998 4.647813 4.310882 47 H 4.739938 6.824275 6.074693 4.784559 4.893269 48 H 3.332807 5.111112 4.706336 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116385194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718359367 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 -0.000001724 -0.000001660 2 9 0.000000106 -0.000000627 -0.000000702 3 9 0.000002439 0.000001723 0.000001065 4 8 0.000000629 0.000000578 0.000000360 5 7 -0.000001073 0.000000452 0.000000662 6 7 -0.000000908 0.000000728 0.000001454 7 7 -0.000001396 0.000000680 0.000001607 8 7 0.000000000 -0.000000427 -0.000000586 9 7 -0.000001220 0.000000477 0.000000936 10 6 -0.000001447 0.000001561 0.000001824 11 6 -0.000001155 0.000000778 0.000000914 12 6 -0.000000726 -0.000000191 0.000000070 13 6 0.000000290 0.000000131 -0.000000077 14 6 0.000000641 -0.000000581 -0.000000775 15 6 0.000001624 -0.000000346 -0.000000969 16 6 0.000000062 -0.000000844 -0.000001035 17 6 -0.000000696 -0.000001488 -0.000001465 18 6 -0.000000591 -0.000000957 -0.000000649 19 6 -0.000000768 -0.000000008 0.000000942 20 6 -0.000000658 -0.000000588 -0.000000538 21 6 -0.000001337 -0.000000875 -0.000000685 22 6 -0.000001697 -0.000000562 -0.000000151 23 6 -0.000001016 0.000000009 0.000000179 24 6 -0.000000246 0.000000330 0.000000129 25 6 -0.000000238 0.000000033 0.000000024 26 6 0.000000715 0.000000333 0.000000137 27 6 0.000001439 0.000000921 0.000000570 28 6 0.000001820 0.000001151 0.000000570 29 6 0.000001629 0.000000855 0.000000353 30 6 0.000001143 0.000000169 -0.000000089 31 6 0.000000640 0.000000094 -0.000000248 32 1 -0.000001565 0.000001668 0.000002402 33 1 -0.000001180 0.000000158 0.000000532 34 1 0.000000385 0.000000313 0.000000279 35 1 0.000000448 -0.000000887 -0.000001133 36 1 -0.000001117 -0.000001901 -0.000001716 37 1 -0.000001733 -0.000001403 -0.000000905 38 1 -0.000001969 -0.000000928 -0.000000200 39 1 0.000000210 0.000000707 0.000000773 40 1 0.000000406 0.000000270 0.000000116 41 1 0.000001595 0.000001141 0.000000835 42 1 0.000002051 0.000001009 0.000000421 43 1 0.000000950 -0.000000062 -0.000000391 44 1 -0.000000899 -0.000000525 -0.000000271 45 1 -0.000000977 -0.000000201 0.000000214 46 1 0.000001834 -0.000000076 -0.000000641 47 1 0.000001820 -0.000000841 -0.000001529 48 1 0.000002024 -0.000000224 -0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000530 RMS 0.000000067 Search for a local minimum. Step number 155 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 153 154 155 DE= 3.96D-11 DEPred=-2.18D-12 R=-1.82D+01 Trust test=-1.82D+01 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00002 0.00052 0.00147 0.00433 0.00495 Eigenvalues --- 0.00687 0.00940 0.00979 0.01286 0.01474 Eigenvalues --- 0.01637 0.01672 0.01714 0.01844 0.01953 Eigenvalues --- 0.01994 0.02074 0.02136 0.02162 0.02174 Eigenvalues --- 0.02202 0.02219 0.02240 0.02288 0.02328 Eigenvalues --- 0.02330 0.02366 0.02414 0.02496 0.02674 Eigenvalues --- 0.02726 0.02933 0.03324 0.03733 0.04068 Eigenvalues --- 0.04163 0.04880 0.05243 0.05349 0.05541 Eigenvalues --- 0.05564 0.05586 0.05732 0.06090 0.06552 Eigenvalues --- 0.07789 0.08060 0.08570 0.09304 0.10658 Eigenvalues --- 0.11569 0.12354 0.13084 0.13763 0.13925 Eigenvalues --- 0.14379 0.14775 0.15177 0.15464 0.15598 Eigenvalues --- 0.15805 0.15854 0.15898 0.16600 0.16785 Eigenvalues --- 0.16870 0.18123 0.18623 0.18890 0.19551 Eigenvalues --- 0.20209 0.21180 0.21771 0.21871 0.22059 Eigenvalues --- 0.22550 0.22803 0.23078 0.23744 0.24020 Eigenvalues --- 0.24180 0.24902 0.25263 0.25755 0.26840 Eigenvalues --- 0.27596 0.27843 0.28298 0.29668 0.30422 Eigenvalues --- 0.30952 0.33141 0.33410 0.35516 0.35706 Eigenvalues --- 0.36189 0.37289 0.37893 0.39564 0.41507 Eigenvalues --- 0.42067 0.43019 0.43236 0.44512 0.44853 Eigenvalues --- 0.45057 0.45685 0.46449 0.46676 0.47289 Eigenvalues --- 0.48108 0.48175 0.48317 0.48937 0.49500 Eigenvalues --- 0.49720 0.50196 0.50888 0.51673 0.52452 Eigenvalues --- 0.53169 0.54528 0.56245 0.57846 0.59521 Eigenvalues --- 0.60332 0.60646 0.62070 0.62590 0.63691 Eigenvalues --- 0.64483 0.65202 0.66942 0.68555 0.72813 Eigenvalues --- 0.75608 0.78967 1.34326 Eigenvalue 1 is 1.52D-05 Eigenvector: D18 D19 D17 D38 D32 1 0.29924 0.26430 0.24678 0.23975 0.23619 D36 D30 D35 D33 D15 1 0.22046 0.21690 0.21398 0.19469 0.18626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.59044300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.277355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905002 8.064247 6.675677 2 9 0 -1.752082 11.004206 3.035854 3 9 0 2.296315 9.258784 -0.100031 4 8 0 1.182298 8.323105 4.443768 5 7 0 1.088873 11.261550 5.002156 6 7 0 2.345388 11.047025 5.440328 7 7 0 2.230173 12.965976 4.247756 8 7 0 -0.469177 7.321269 6.504812 9 7 0 3.560773 4.031868 12.060182 10 6 0 2.985822 12.095764 4.963084 11 6 0 1.043362 12.403349 4.290514 12 6 0 0.041210 10.303144 5.229385 13 6 0 0.060702 9.131444 4.219260 14 6 0 -1.251241 8.299385 4.378404 15 6 0 -1.236366 7.070978 3.468122 16 6 0 -1.416649 7.872524 5.805723 17 6 0 -2.172768 7.350918 8.051041 18 6 0 -0.872588 7.022493 7.785897 19 6 0 2.813048 4.542577 11.337329 20 6 0 0.073904 6.393681 8.712180 21 6 0 -0.174363 6.353313 10.086973 22 6 0 0.717539 5.746429 10.949452 23 6 0 1.888252 5.170113 10.448215 24 6 0 2.150198 5.213594 9.076946 25 6 0 1.249504 5.820107 8.221400 26 6 0 0.169081 9.642185 2.794996 27 6 0 1.207094 9.217000 1.972983 28 6 0 1.289289 9.684018 0.674070 29 6 0 0.369480 10.570373 0.144972 30 6 0 -0.666690 11.007047 0.957912 31 6 0 -0.744663 10.537908 2.253330 32 1 0 4.037241 12.242222 5.144301 33 1 0 0.133749 12.770106 3.844112 34 1 0 1.064421 7.914943 5.314801 35 1 0 -2.087819 8.945207 4.109638 36 1 0 -2.732580 7.191845 8.956068 37 1 0 -1.064063 6.817161 10.490092 38 1 0 0.522153 5.721136 12.011690 39 1 0 3.056757 4.769698 8.691771 40 1 0 1.444450 5.849705 7.159629 41 1 0 1.945716 8.532842 2.358655 42 1 0 0.472465 10.911534 -0.874150 43 1 0 -1.409202 11.707138 0.604463 44 1 0 -0.910992 10.826163 5.183069 45 1 0 0.174144 9.901055 6.231361 46 1 0 -0.369853 6.455000 3.699071 47 1 0 -2.138621 6.477996 3.608784 48 1 0 -1.178043 7.372886 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818806 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664166 4.216765 4.771021 0.000000 5 N 5.382792 3.464620 5.612601 2.992488 0.000000 6 N 6.163574 4.751061 5.822009 3.125004 1.347904 7 N 7.502784 4.601695 5.714097 4.763687 2.185578 8 N 2.552342 5.219534 7.417942 2.824703 4.495699 9 N 9.330553 12.580875 13.296251 9.059891 10.401650 10 C 7.340838 5.230052 5.844571 4.213709 2.072645 11 C 6.332960 3.368423 5.543921 4.085484 1.346184 12 C 3.972981 2.918726 5.880380 2.416574 1.437975 13 C 3.996035 2.862494 4.865229 1.400641 2.491467 14 C 2.840365 3.060938 5.793270 2.434532 3.826175 15 C 3.749578 3.990376 5.477047 2.893033 5.031986 16 C 1.734580 4.194297 7.112366 2.968581 4.290554 17 C 1.713660 6.218970 9.489606 5.021358 5.935237 18 C 2.539399 6.260228 8.788106 4.133277 5.437476 19 C 8.174916 11.467674 12.382359 8.029503 9.394243 20 C 3.976432 7.537363 9.529060 4.813580 6.204078 21 C 4.692614 8.592920 10.877548 6.129141 7.179270 22 C 6.063022 9.816734 11.701293 7.012787 8.119407 23 C 6.751544 10.110973 11.320302 6.818586 8.210004 24 C 6.280714 9.233297 10.030046 5.663235 7.369403 25 C 4.968434 7.923022 9.064575 4.532109 6.324447 26 C 5.196110 2.367273 3.612935 2.342014 2.887891 27 C 6.352440 3.616700 2.342122 2.627631 3.656508 28 C 7.499001 4.070732 1.339461 4.009259 4.610976 29 C 7.723536 3.611984 2.343712 4.918387 4.958576 30 C 6.809034 2.344339 3.599315 4.772158 4.416184 31 C 5.508467 1.358186 4.052408 3.662861 3.382537 32 H 8.245928 6.284465 6.279709 4.899075 3.110434 33 H 6.276693 2.707036 5.706342 4.608130 2.128161 34 H 4.198879 4.761285 5.713483 0.969119 3.361268 35 H 2.833449 2.346318 6.086072 3.345493 4.031551 36 H 2.447652 7.109460 10.562905 6.080039 6.841011 37 H 4.415206 8.577318 11.375604 6.623597 7.382761 38 H 6.760813 10.660610 12.741915 8.029911 8.952705 39 H 7.103609 9.694505 9.900805 5.846865 7.722045 40 H 4.904705 7.334318 8.065368 3.682708 5.836882 41 H 6.510432 4.498882 2.587479 2.230357 3.894627 42 H 8.747240 4.499481 2.580169 5.956852 5.918905 43 H 7.236554 2.554084 4.496843 5.736533 5.077266 44 H 3.719158 2.312934 6.376099 3.345703 2.054689 45 H 3.612813 3.890830 6.708402 2.588782 2.049054 46 H 4.228100 4.800592 5.422438 2.540386 5.189299 47 H 3.536857 4.578672 6.415352 3.889746 5.936378 48 H 4.640887 3.726992 4.690211 3.248681 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789171 6.651579 0.000000 9 N 9.721731 11.942478 7.610702 0.000000 10 C 1.318245 1.356454 6.091777 10.757592 0.000000 11 C 2.203851 1.314115 5.746166 11.695589 2.078487 12 C 2.430451 3.584108 3.283106 9.918468 3.457621 13 C 3.221839 4.405797 2.963319 9.986803 4.230460 14 C 4.648972 5.823605 2.467781 10.018827 5.719007 15 C 5.703289 6.883002 3.142087 10.299137 6.731289 16 C 4.935980 6.455217 1.300119 8.868124 6.158535 17 C 6.394588 8.085774 2.300853 7.743565 7.658987 18 C 5.661618 7.580933 1.375931 6.846024 6.970916 19 C 8.792108 11.025218 6.468953 1.158634 9.884912 20 C 6.125215 8.232596 2.455164 5.380105 7.419483 21 C 7.069044 9.143607 3.722328 4.820156 8.319660 22 C 7.816435 9.966074 4.862431 3.501060 9.016416 23 C 7.734727 9.966849 5.073004 2.586767 8.902582 24 C 6.876919 9.133833 4.233119 3.505124 8.061414 25 C 6.021295 8.234986 2.855525 4.824522 7.281159 26 C 3.702387 4.172074 4.422303 11.350018 4.319107 27 C 4.082547 4.502900 5.190487 11.583479 4.515735 28 C 5.068565 4.942444 6.532407 12.913171 5.204843 29 C 5.672054 5.102345 7.190799 13.960968 5.690893 30 C 5.400580 4.801281 6.662738 13.776247 5.528793 31 C 4.468173 4.326997 5.338329 12.531548 4.866847 32 H 2.092486 2.143154 6.809888 10.745527 1.076928 33 H 3.226183 2.143895 6.093658 12.474177 3.137061 34 H 3.386233 5.292495 2.029901 8.173751 4.614624 35 H 5.083473 5.901755 3.315726 10.920561 6.032927 36 H 7.280701 8.951967 3.338922 7.695926 8.525988 37 H 7.417292 9.360912 4.060845 5.622468 8.649452 38 H 8.652865 10.755636 5.819696 3.476952 9.817759 39 H 7.105122 9.360101 4.870885 3.484913 8.220668 40 H 5.547957 7.729016 2.501251 5.639040 6.798080 41 H 3.997194 4.827245 4.948762 10.816044 4.534234 42 H 6.587779 5.791735 8.259890 14.972121 6.464725 43 H 6.157782 5.301255 7.411722 14.657555 6.202003 44 H 3.273984 3.914144 3.771802 10.651470 4.104319 45 H 2.579396 4.189951 2.672813 8.938219 3.785605 46 H 5.611702 7.032353 2.938107 9.551417 6.684048 47 H 6.658596 7.847835 3.447482 10.482975 7.723558 48 H 5.917145 6.798895 4.142327 11.246173 6.789014 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417024 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373629 2.892306 2.506854 1.498936 2.477773 17 C 7.071924 4.645328 4.779248 3.903468 4.685975 18 C 6.696430 4.258339 4.247306 3.658529 4.333344 19 C 10.704258 8.841617 8.905056 8.891495 9.204074 20 C 7.523768 5.235917 5.261355 4.916231 5.447539 21 C 8.466683 6.264486 6.496409 6.126550 6.741816 22 C 9.421369 7.344401 7.562093 7.319313 7.844901 23 C 9.536814 7.549553 7.604733 7.516074 7.880243 24 C 8.707905 6.719753 6.581236 6.570250 6.810110 25 C 7.670295 5.523562 5.328727 5.212404 5.507983 26 C 3.259596 2.525762 1.516948 2.515474 3.006573 27 C 3.943422 3.625349 2.523350 3.559702 3.579294 28 C 4.531436 4.763604 3.792511 4.700383 4.584064 29 C 4.582513 5.102003 4.331937 5.070116 5.086043 30 C 3.997521 4.386580 3.831889 4.401466 4.703012 31 C 3.290444 3.087008 2.547868 3.127866 3.706358 32 H 3.117407 4.442469 5.132787 6.640829 7.573789 33 H 1.077581 2.830804 3.658679 4.710734 5.873555 34 H 4.603846 2.599570 1.920297 2.527236 3.068570 35 H 4.668593 2.762353 2.159362 1.090498 2.156212 36 H 7.948894 5.591266 5.831109 4.937208 5.689536 37 H 8.607061 6.406929 6.778225 6.291641 7.028668 38 H 10.224490 8.199131 8.518516 8.249809 8.826495 39 H 9.038664 7.190317 6.928530 7.044336 7.142360 40 H 7.165399 5.052528 4.618479 4.582891 4.722871 41 H 4.418953 3.873268 2.715410 3.788723 3.673365 42 H 5.406033 6.148924 5.411201 6.114230 6.043616 43 H 4.481824 5.046266 4.675636 5.087275 5.452008 44 H 2.665271 1.087374 2.178345 2.673549 4.141054 45 H 3.283886 1.087797 2.157249 2.833817 4.199329 46 H 6.142461 4.161616 2.760313 2.154088 1.087939 47 H 6.760146 4.691456 3.500070 2.167306 1.088796 48 H 5.807270 4.235994 2.801834 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366979 0.000000 19 C 7.718649 6.598851 5.687404 0.000000 20 C 3.585557 2.530009 1.466033 4.221481 0.000000 21 C 4.709604 3.022227 2.496051 3.710361 1.397613 22 C 5.960955 4.396481 3.763631 2.447625 2.416317 23 C 6.306990 5.195598 4.259283 1.428136 2.793349 24 C 5.522066 4.930383 3.751821 2.449278 2.415918 25 C 4.142014 3.752913 2.477634 3.712919 1.397100 26 C 3.835456 6.193559 5.732099 10.294077 6.750919 27 C 4.835447 7.200592 6.552169 10.588687 7.394054 28 C 6.077622 8.476373 7.895285 11.935718 8.770103 29 C 6.520181 8.906955 8.515511 12.945046 9.535679 30 C 5.821422 8.120839 7.908252 12.713389 9.053193 31 C 4.491696 6.768297 6.556204 11.450779 7.717604 32 H 7.019734 8.422482 7.637410 9.956746 7.914748 33 H 5.498906 7.237808 7.041693 11.446361 8.022497 34 H 2.529528 4.276041 3.264167 7.120491 3.851953 35 H 2.116087 4.252485 4.323020 9.779630 5.689176 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814708 2.731866 2.718730 4.574225 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161831 5.866956 4.619031 2.666450 3.396344 40 H 3.756427 4.016531 2.671387 4.586373 2.141196 41 H 4.860432 7.124754 6.299123 9.863624 6.960386 42 H 7.577932 9.966659 9.588025 13.970046 10.605073 43 H 6.461999 8.660901 8.591092 13.577656 9.806503 44 H 3.060617 4.679174 4.609132 9.551275 5.750787 45 H 2.612801 3.914387 3.434872 7.857990 4.297229 46 H 2.746478 4.795082 4.156553 8.493009 5.033085 47 H 2.700461 4.527340 4.398589 9.380580 5.563005 48 H 3.426834 5.714412 5.382093 10.168008 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406672 2.780411 2.406075 1.382414 0.000000 26 C 8.006720 9.053887 9.029216 7.937263 6.724690 27 C 8.714698 9.636469 9.416519 8.208715 7.112200 28 C 10.091512 11.018847 10.782765 9.556892 8.479008 29 C 10.813082 11.837583 11.731423 10.566277 9.411065 30 C 10.258625 11.376338 11.430809 10.364250 9.128768 31 C 8.899553 10.035878 10.144043 9.126351 7.864617 32 H 8.766234 9.322850 9.097494 8.272137 7.647456 33 H 8.957872 10.007932 10.220193 9.410074 8.289031 34 H 5.171740 6.047484 5.879177 4.757093 3.587604 35 H 6.790270 8.055140 8.380814 7.520630 6.149029 36 H 2.920027 4.238647 5.259848 5.269688 4.275325 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387270 2.139818 1.079924 41 H 8.304937 9.114511 8.760835 7.496310 6.497339 42 H 11.888734 12.904881 12.773579 11.589031 10.452533 43 H 10.959301 12.127320 12.268063 11.252485 9.987171 44 H 6.678120 7.855380 8.218786 7.485593 6.241778 45 H 5.251063 6.310037 6.565199 5.828759 4.665917 46 H 6.391701 7.365631 7.231937 6.067395 4.845292 47 H 6.770582 7.910641 8.043885 7.063532 5.760940 48 H 7.795470 8.883882 8.868131 7.746131 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219396 5.217180 5.837690 6.421903 6.417047 33 H 3.299362 4.156653 4.572569 4.310224 3.475519 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703269 3.936447 4.873790 4.939439 4.025440 36 H 7.237584 8.269569 9.538232 9.933411 9.099131 37 H 8.289506 9.135564 10.493399 11.097889 10.419957 38 H 10.022312 10.652035 12.034723 12.820195 12.310167 39 H 8.176292 8.266914 9.568595 10.673194 10.610427 40 H 5.921106 6.188402 7.535816 8.523244 8.337649 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168974 5.145562 5.204561 4.236077 45 H 3.446106 4.434942 5.672226 6.126196 5.453392 46 H 3.356479 3.618672 4.725457 5.487671 5.321954 47 H 3.999979 4.622963 5.535494 5.919131 5.450321 48 H 2.664988 3.048438 3.806707 4.220466 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842005 0.000000 33 H 2.878352 4.148060 0.000000 34 H 4.418749 5.252817 5.157683 0.000000 35 H 2.790456 7.032582 4.431222 3.528524 0.000000 36 H 7.750784 9.266411 8.091041 5.310265 5.194024 37 H 9.043794 9.166901 9.002297 5.702560 6.803444 38 H 10.955898 10.101556 10.795747 7.067896 8.924630 39 H 9.443335 8.329737 9.800526 5.026519 8.055898 40 H 7.130445 7.186682 7.784764 2.795178 5.600135 41 H 3.357011 5.088596 4.841922 3.145995 4.416491 42 H 3.376704 7.120402 5.082423 6.901674 5.937983 43 H 2.127786 7.110569 3.742450 6.533517 4.513872 44 H 2.948580 5.147013 2.581318 3.520627 2.464787 45 H 4.132133 4.646105 3.732566 2.361634 3.245279 46 H 4.347504 7.416408 6.336815 2.607519 3.053048 47 H 4.501472 8.586349 6.694004 3.903176 2.518048 48 H 3.199106 7.636106 5.733039 3.698606 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281169 4.940366 4.283844 0.000000 40 H 4.740898 4.280255 4.940612 2.472531 0.000000 41 H 8.198207 8.838699 10.154473 7.450103 5.522667 42 H 10.988248 12.176650 13.891997 11.657940 9.545077 43 H 9.585850 11.034340 13.026403 11.553243 9.242460 44 H 5.546349 6.652821 8.645535 8.045794 5.849789 45 H 4.817976 5.401883 7.141780 6.379177 4.346124 46 H 5.810460 6.836011 8.392488 6.285614 3.953927 47 H 5.427321 6.972955 8.846546 7.466390 5.083468 48 H 6.717022 8.086100 9.876455 7.999758 5.623569 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213786 4.689132 0.000000 45 H 4.473067 7.183200 6.118081 1.769820 0.000000 46 H 3.387625 6.440850 6.183996 4.647811 4.310884 47 H 4.739939 6.824275 6.074695 4.784559 4.893273 48 H 3.332810 5.111110 4.706334 4.428246 4.766203 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116398376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718372529 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000002 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001530 -0.000001598 2 9 -0.000000069 -0.000000633 -0.000000410 3 9 0.000002515 0.000001740 0.000001057 4 8 0.000000651 0.000000492 0.000000332 5 7 -0.000000760 0.000000376 0.000000960 6 7 -0.000001404 0.000001307 0.000001351 7 7 -0.000001144 0.000001600 0.000001539 8 7 0.000000236 -0.000000618 -0.000000910 9 7 -0.000001474 0.000000612 0.000000705 10 6 -0.000001383 0.000000635 0.000001963 11 6 -0.000001546 0.000000128 0.000000933 12 6 -0.000000560 0.000000022 0.000000255 13 6 0.000000249 -0.000000113 0.000000081 14 6 0.000000584 -0.000000373 -0.000001050 15 6 0.000001507 -0.000000466 -0.000001185 16 6 0.000000396 -0.000000754 -0.000000696 17 6 -0.000001236 -0.000001467 -0.000001378 18 6 -0.000000330 -0.000000640 -0.000001022 19 6 -0.000000411 -0.000000174 0.000001209 20 6 -0.000000819 -0.000000588 -0.000000089 21 6 -0.000001287 -0.000000989 -0.000000226 22 6 -0.000001684 -0.000000496 -0.000000291 23 6 -0.000001287 0.000000152 0.000000244 24 6 -0.000000001 0.000000112 0.000000447 25 6 -0.000000021 0.000000117 -0.000000348 26 6 0.000000967 0.000000135 0.000000228 27 6 0.000001483 0.000000716 0.000000538 28 6 0.000001652 0.000001168 0.000000745 29 6 0.000001884 0.000000825 0.000000205 30 6 0.000000972 0.000000336 -0.000000312 31 6 0.000000670 -0.000000047 -0.000000333 32 1 -0.000001528 0.000001795 0.000002331 33 1 -0.000001124 0.000000245 0.000000445 34 1 0.000000294 0.000000341 0.000000229 35 1 0.000000541 -0.000000878 -0.000001081 36 1 -0.000001119 -0.000001970 -0.000001714 37 1 -0.000001657 -0.000001425 -0.000001073 38 1 -0.000001919 -0.000000910 -0.000000483 39 1 0.000000101 0.000000699 0.000000733 40 1 0.000000373 0.000000196 0.000000060 41 1 0.000001412 0.000001272 0.000000731 42 1 0.000002001 0.000000991 0.000000508 43 1 0.000001006 -0.000000100 -0.000000288 44 1 -0.000000863 -0.000000447 -0.000000251 45 1 -0.000001108 -0.000000244 -0.000000046 46 1 0.000001787 -0.000000072 -0.000000673 47 1 0.000001953 -0.000000779 -0.000001533 48 1 0.000002056 -0.000000300 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002515 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000119 Search for a local minimum. Step number 156 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 DE= -5.46D-12 DEPred=-2.28D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00020 0.00226 0.00376 0.00420 0.00670 Eigenvalues --- 0.00730 0.00809 0.00849 0.01316 0.01536 Eigenvalues --- 0.01604 0.01734 0.01771 0.01935 0.02029 Eigenvalues --- 0.02066 0.02117 0.02154 0.02162 0.02179 Eigenvalues --- 0.02208 0.02230 0.02266 0.02295 0.02335 Eigenvalues --- 0.02364 0.02390 0.02441 0.02524 0.02745 Eigenvalues --- 0.02884 0.02986 0.03421 0.04062 0.04238 Eigenvalues --- 0.04924 0.04945 0.05225 0.05531 0.05551 Eigenvalues --- 0.05644 0.05837 0.06067 0.06309 0.06649 Eigenvalues --- 0.07406 0.08298 0.08834 0.09392 0.11351 Eigenvalues --- 0.12546 0.12886 0.13373 0.13847 0.14139 Eigenvalues --- 0.14558 0.14702 0.15100 0.15332 0.15683 Eigenvalues --- 0.15804 0.15868 0.15890 0.16323 0.16505 Eigenvalues --- 0.17879 0.18358 0.18529 0.19701 0.20140 Eigenvalues --- 0.21181 0.21290 0.21666 0.22074 0.22527 Eigenvalues --- 0.22584 0.22965 0.23411 0.24027 0.24330 Eigenvalues --- 0.24904 0.25024 0.25478 0.25914 0.26928 Eigenvalues --- 0.27856 0.28949 0.29478 0.30473 0.32304 Eigenvalues --- 0.32617 0.34071 0.35108 0.35555 0.36646 Eigenvalues --- 0.37168 0.37759 0.38127 0.39142 0.40646 Eigenvalues --- 0.42437 0.42935 0.43656 0.44631 0.45103 Eigenvalues --- 0.45629 0.46260 0.46506 0.46919 0.47871 Eigenvalues --- 0.48050 0.48204 0.48836 0.49274 0.49517 Eigenvalues --- 0.49954 0.50056 0.51015 0.51668 0.52745 Eigenvalues --- 0.53154 0.53598 0.55999 0.57462 0.58188 Eigenvalues --- 0.59774 0.60294 0.61786 0.62068 0.62905 Eigenvalues --- 0.63901 0.64707 0.65961 0.66642 0.69289 Eigenvalues --- 0.73070 0.75608 1.33729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.13808937D-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= 2.03417347D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 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1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78369 -0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91928 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 -0.00000 -0.00000 1.89513 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90100 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98503 0.00000 0.00000 0.00000 0.00000 1.98503 A40 2.14216 -0.00000 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0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.124943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064257 6.675678 2 9 0 -1.752087 11.004199 3.035853 3 9 0 2.296309 9.258787 -0.100037 4 8 0 1.182298 8.323105 4.443762 5 7 0 1.088874 11.261546 5.002159 6 7 0 2.345383 11.047023 5.440348 7 7 0 2.230185 12.965965 4.247761 8 7 0 -0.469174 7.321274 6.504812 9 7 0 3.560774 4.031869 12.060183 10 6 0 2.985824 12.095757 4.963104 11 6 0 1.043371 12.403341 4.290509 12 6 0 0.041209 10.303143 5.229384 13 6 0 0.060702 9.131445 4.219256 14 6 0 -1.251240 8.299384 4.378401 15 6 0 -1.236366 7.070975 3.468122 16 6 0 -1.416647 7.872529 5.805723 17 6 0 -2.172764 7.350930 8.051044 18 6 0 -0.872585 7.022503 7.785899 19 6 0 2.813050 4.542579 11.337330 20 6 0 0.073907 6.393688 8.712181 21 6 0 -0.174367 6.353307 10.086973 22 6 0 0.717535 5.746422 10.949451 23 6 0 1.888253 5.170115 10.448215 24 6 0 2.150204 5.213604 9.076948 25 6 0 1.249512 5.820120 8.221401 26 6 0 0.169079 9.642183 2.794992 27 6 0 1.207089 9.216997 1.972977 28 6 0 1.289282 9.684018 0.674065 29 6 0 0.369474 10.570376 0.144969 30 6 0 -0.666697 11.007047 0.957910 31 6 0 -0.744668 10.537906 2.253327 32 1 0 4.037242 12.242216 5.144332 33 1 0 0.133764 12.770098 3.844094 34 1 0 1.064422 7.914943 5.314795 35 1 0 -2.087820 8.945205 4.109636 36 1 0 -2.732576 7.191854 8.956071 37 1 0 -1.064074 6.817142 10.490088 38 1 0 0.522143 5.721120 12.011687 39 1 0 3.056765 4.769711 8.691772 40 1 0 1.444460 5.849723 7.159631 41 1 0 1.945712 8.532840 2.358647 42 1 0 0.472460 10.911539 -0.874152 43 1 0 -1.409208 11.707140 0.604463 44 1 0 -0.910991 10.826164 5.183065 45 1 0 0.174138 9.901049 6.231359 46 1 0 -0.369857 6.454993 3.699076 47 1 0 -2.138624 6.477998 3.608783 48 1 0 -1.178037 7.372879 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625011 5.410155 0.000000 4 O 4.664166 4.216764 4.771020 0.000000 5 N 5.382782 3.464628 5.612606 2.992486 0.000000 6 N 6.163557 4.751073 5.822033 3.125009 1.347904 7 N 7.502775 4.601710 5.714096 4.763679 2.185578 8 N 2.552343 5.219529 7.417943 2.824704 4.495689 9 N 9.330555 12.580875 13.296259 9.059897 10.401646 10 C 7.340824 5.230067 5.844589 4.213707 2.072644 11 C 6.332954 3.368434 5.543912 4.085476 1.346184 12 C 3.972973 2.918728 5.880381 2.416576 1.437974 13 C 3.996032 2.862492 4.865229 1.400641 2.491467 14 C 2.840366 3.060933 5.793269 2.434532 3.826175 15 C 3.749581 3.990373 5.477050 2.893033 5.031988 16 C 1.734581 4.194289 7.112366 2.968581 4.290547 17 C 1.713660 6.218962 9.489607 5.021359 5.935225 18 C 2.539398 6.260221 8.788108 4.133279 5.437464 19 C 8.174918 11.467674 12.382367 8.029509 9.394238 20 C 3.976433 7.537359 9.529064 4.813584 6.204069 21 C 4.692614 8.592921 10.877556 6.129149 7.179270 22 C 6.063021 9.816735 11.701300 7.012794 8.119407 23 C 6.751544 10.110971 11.320308 6.818591 8.209999 24 C 6.280715 9.233293 10.030050 5.663237 7.369392 25 C 4.968436 7.923016 9.064576 4.532108 6.324432 26 C 5.196107 2.367273 3.612934 2.342013 2.887896 27 C 6.352438 3.616700 2.342121 2.627630 3.656515 28 C 7.498999 4.070731 1.339461 4.009258 4.610983 29 C 7.723533 3.611985 2.343712 4.918387 4.958583 30 C 6.809030 2.344339 3.599315 4.772158 4.416191 31 C 5.508462 1.358187 4.052407 3.662860 3.382544 32 H 8.245912 6.284481 6.279737 4.899075 3.110434 33 H 6.276694 2.707044 5.706319 4.608121 2.128163 34 H 4.198880 4.761282 5.713482 0.969118 3.361264 35 H 2.833447 2.346313 6.086072 3.345493 4.031552 36 H 2.447653 7.109453 10.562906 6.080041 6.841000 37 H 4.415203 8.577321 11.375612 6.623607 7.382769 38 H 6.760812 10.660612 12.741923 8.029920 8.952709 39 H 7.103610 9.694500 9.900808 5.846864 7.722031 40 H 4.904707 7.334308 8.065367 3.682701 5.836862 41 H 6.510432 4.498883 2.587478 2.230357 3.894633 42 H 8.747238 4.499482 2.580168 5.956851 5.918911 43 H 7.236549 2.554084 4.496844 5.736533 5.077272 44 H 3.719152 2.312933 6.376097 3.345704 2.054688 45 H 3.612798 3.890828 6.708404 2.588783 2.049055 46 H 4.228100 4.800594 5.422450 2.540390 5.189304 47 H 3.536862 4.578664 6.415354 3.889748 5.936377 48 H 4.640893 3.726995 4.690209 3.248676 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789157 6.651568 0.000000 9 N 9.721717 11.942465 7.610704 0.000000 10 C 1.318245 1.356454 6.091762 10.757574 0.000000 11 C 2.203851 1.314116 5.746158 11.695584 2.078489 12 C 2.430449 3.584107 3.283100 9.918469 3.457619 13 C 3.221844 4.405794 2.963317 9.986807 4.230461 14 C 4.648973 5.823604 2.467782 10.018829 5.719007 15 C 5.703294 6.883002 3.142089 10.299138 6.731293 16 C 4.935968 6.455209 1.300119 8.868126 6.158524 17 C 6.394567 8.085761 2.300854 7.743567 7.658968 18 C 5.661598 7.580920 1.375932 6.846026 6.970897 19 C 8.792094 11.025206 6.468955 1.158634 9.884894 20 C 6.125196 8.232582 2.455165 5.380107 7.419464 21 C 7.069033 9.143605 3.722331 4.820157 8.319650 22 C 7.816423 9.966070 4.862432 3.501061 9.016404 23 C 7.734711 9.966837 5.073005 2.586768 8.902563 24 C 6.876899 9.133813 4.233120 3.505124 8.061390 25 C 6.021271 8.234964 2.855525 4.824524 7.281133 26 C 3.702402 4.172077 4.422301 11.350021 4.319119 27 C 4.082570 4.502903 5.190487 11.583485 4.515752 28 C 5.068589 4.942447 6.532407 12.913178 5.204863 29 C 5.672076 5.102352 7.190799 13.960974 5.690913 30 C 5.400599 4.801291 6.662737 13.776251 5.528813 31 C 4.468189 4.327007 5.338327 12.531551 4.866863 32 H 2.092486 2.143154 6.809872 10.745502 1.076928 33 H 3.226185 2.143896 6.093655 12.474180 3.137063 34 H 3.386230 5.292484 2.029901 8.173756 4.614616 35 H 5.083475 5.901758 3.315725 10.920562 6.032930 36 H 7.280680 8.951957 3.338923 7.695926 8.525969 37 H 7.417288 9.360919 4.060847 5.622470 8.649451 38 H 8.652858 10.755637 5.819697 3.476952 9.817752 39 H 7.105102 9.360077 4.870884 3.484915 8.220641 40 H 5.547930 7.728987 2.501249 5.639042 6.798049 41 H 3.997216 4.827243 4.948763 10.816051 4.534248 42 H 6.587800 5.791740 8.259890 14.972127 6.464745 43 H 6.157799 5.301268 7.411720 14.657558 6.202022 44 H 3.273980 3.914144 3.771800 10.651474 4.104317 45 H 2.579391 4.189952 2.672801 8.938220 3.785603 46 H 5.611710 7.032356 2.938105 9.551414 6.684054 47 H 6.658599 7.847834 3.447486 10.482979 7.723560 48 H 5.917153 6.798897 4.142327 11.246170 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702704 2.531728 1.561680 0.000000 15 C 5.857273 3.896300 2.547964 1.528993 0.000000 16 C 5.373623 2.892299 2.506852 1.498937 2.477775 17 C 7.071916 4.645320 4.779246 3.903469 4.685978 18 C 6.696421 4.258331 4.247305 3.658530 4.333346 19 C 10.704253 8.841618 8.905060 8.891498 9.204075 20 C 7.523761 5.235913 5.261356 4.916232 5.447540 21 C 8.466687 6.264491 6.496414 6.126553 6.741816 22 C 9.421371 7.344405 7.562098 7.319315 7.844900 23 C 9.536809 7.549553 7.604736 7.516075 7.880243 24 C 8.707892 6.719748 6.581236 6.570251 6.810111 25 C 7.670280 5.523554 5.328724 5.212403 5.507984 26 C 3.259593 2.525764 1.516947 2.515472 3.006575 27 C 3.943418 3.625352 2.523350 3.559700 3.579294 28 C 4.531430 4.763606 3.792510 4.700381 4.584065 29 C 4.582510 5.102004 4.331937 5.070115 5.086047 30 C 3.997522 4.386582 3.831889 4.401465 4.703015 31 C 3.290447 3.087010 2.547868 3.127865 3.706360 32 H 3.117409 4.442468 5.132790 6.640830 7.573794 33 H 1.077581 2.830806 3.658673 4.710733 5.873552 34 H 4.603838 2.599569 1.920296 2.527236 3.068568 35 H 4.668594 2.762353 2.159362 1.090498 2.156213 36 H 7.948889 5.591260 5.831108 4.937209 5.689538 37 H 8.607074 6.406938 6.778233 6.291644 7.028665 38 H 10.224497 8.199138 8.518522 8.249811 8.826493 39 H 9.038649 7.190311 6.928529 7.044335 7.142360 40 H 7.165377 5.052515 4.618472 4.582889 4.722872 41 H 4.418946 3.873272 2.715411 3.788722 3.673365 42 H 5.406027 6.148925 5.411201 6.114231 6.043622 43 H 4.481827 5.046267 4.675635 5.087274 5.452012 44 H 2.665272 1.087374 2.178346 2.673550 4.141056 45 H 3.283889 1.087797 2.157247 2.833811 4.199324 46 H 6.142462 4.161619 2.760319 2.154088 1.087939 47 H 6.760143 4.691456 3.500070 2.167305 1.088796 48 H 5.807269 4.235996 2.801835 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222531 1.366979 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709606 3.022226 2.496051 3.710362 1.397613 22 C 5.960956 4.396480 3.763631 2.447626 2.416316 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751823 2.449279 2.415919 25 C 4.142014 3.752915 2.477636 3.712921 1.397101 26 C 3.835454 6.193557 5.732097 10.294080 6.750919 27 C 4.835445 7.200591 6.552169 10.588693 7.394055 28 C 6.077620 8.476372 7.895285 11.935724 8.770104 29 C 6.520180 8.906953 8.515511 12.945051 9.535681 30 C 5.821419 8.120836 7.908250 12.713393 9.053193 31 C 4.491693 6.768293 6.556201 11.450782 7.717604 32 H 7.019723 8.422460 7.637387 9.956721 7.914724 33 H 5.498905 7.237809 7.041691 11.446364 8.022498 34 H 2.529528 4.276042 3.264169 7.120496 3.851956 35 H 2.116086 4.252484 4.323019 9.779632 5.689176 36 H 3.481333 1.075997 2.203985 6.591132 2.927951 37 H 4.814709 2.731860 2.718728 4.574226 2.152967 38 H 6.848464 5.060188 4.636394 2.663075 3.397058 39 H 6.161831 5.866958 4.619033 2.666452 3.396345 40 H 3.756426 4.016534 2.671389 4.586376 2.141197 41 H 4.860432 7.124755 6.299126 9.863631 6.960390 42 H 7.577931 9.966658 9.588026 13.970051 10.605075 43 H 6.461997 8.660897 8.591089 13.577659 9.806502 44 H 3.060614 4.679170 4.609128 9.551278 5.750786 45 H 2.612788 3.914373 3.434859 7.857990 4.297221 46 H 2.746477 4.795081 4.156552 8.493006 5.033081 47 H 2.700465 4.527345 4.398595 9.380584 5.563009 48 H 3.426837 5.714415 5.382094 10.168006 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382415 0.000000 26 C 8.006725 9.053891 9.029218 7.937263 6.724687 27 C 8.714704 9.636474 9.416523 8.208717 7.112199 28 C 10.091518 11.018853 10.782769 9.556895 8.479007 29 C 10.813088 11.837588 11.731427 10.566279 9.411065 30 C 10.258629 11.376342 11.430811 10.364251 9.128766 31 C 8.899557 10.035881 10.144045 9.126350 7.864614 32 H 8.766219 9.322832 9.097470 8.272108 7.647425 33 H 8.957884 10.007942 10.220196 9.410069 8.289023 34 H 5.171748 6.047491 5.879182 4.757094 3.587603 35 H 6.790272 8.055140 8.380815 7.520631 6.149028 36 H 2.920023 4.238643 5.259847 5.269689 4.275326 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142268 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387272 2.139820 1.079924 41 H 8.304945 9.114519 8.760841 7.496313 6.497340 42 H 11.888739 12.904886 12.773583 11.589033 10.452533 43 H 10.959304 12.127322 12.268064 11.252485 9.987168 44 H 6.678127 7.855386 8.218788 7.485592 6.241773 45 H 5.251066 6.310039 6.565197 5.828753 4.665905 46 H 6.391696 7.365624 7.231933 6.067393 4.845290 47 H 6.770583 7.910641 8.043888 7.063538 5.760947 48 H 7.795469 8.883879 8.868129 7.746129 6.474171 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398945 1.382764 0.000000 29 C 2.815017 2.423808 1.382613 0.000000 30 C 2.436441 2.783112 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712959 2.384856 1.379956 32 H 5.219411 5.217203 5.837718 6.421931 6.417071 33 H 3.299351 4.156637 4.572548 4.310204 3.475506 34 H 3.183458 3.589352 4.971576 5.853322 5.616078 35 H 2.703268 3.936446 4.873789 4.939439 4.025439 36 H 7.237583 8.269569 9.538231 9.933410 9.099128 37 H 8.289513 9.135572 10.493407 11.097896 10.419963 38 H 10.022318 10.652043 12.034731 12.820202 12.310173 39 H 8.176290 8.266914 9.568596 10.673194 10.610426 40 H 5.921099 6.188397 7.535812 8.523241 8.337644 41 H 2.139501 1.078136 2.143345 3.396535 3.861146 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399037 3.862466 3.373383 2.160342 1.079989 44 H 2.875979 4.168974 5.145560 5.204558 4.236075 45 H 3.446107 4.434944 5.672228 6.126197 5.453393 46 H 3.356486 3.618679 4.725467 5.487682 5.321964 47 H 3.999977 4.622962 5.535493 5.919132 5.450320 48 H 2.664988 3.048433 3.806705 4.220470 3.951939 31 32 33 34 35 31 C 0.000000 32 H 5.842024 0.000000 33 H 2.878344 4.148062 0.000000 34 H 4.418747 5.252810 5.157676 0.000000 35 H 2.790454 7.032585 4.431225 3.528524 0.000000 36 H 7.750782 9.266388 8.091046 5.310267 5.194024 37 H 9.043801 9.166895 9.002318 5.702571 6.803446 38 H 10.955904 10.101544 10.795763 7.067905 8.924631 39 H 9.443332 8.329706 9.800515 5.026518 8.055897 40 H 7.130438 7.186648 7.784748 2.795170 5.600132 41 H 3.357011 5.088615 4.841907 3.145995 4.416491 42 H 3.376704 7.120430 5.082401 6.901672 5.937984 43 H 2.127786 7.110592 3.742439 6.533516 4.513871 44 H 2.948579 5.147010 2.581324 3.520628 2.464788 45 H 4.132133 4.646102 3.732574 2.361633 3.245273 46 H 4.347510 7.416416 6.336814 2.607519 3.053050 47 H 4.501470 8.586352 6.694001 3.903178 2.518045 48 H 3.199110 7.636115 5.733036 3.698601 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.297284 0.000000 38 H 4.700324 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740901 4.280256 4.940613 2.472531 0.000000 41 H 8.198209 8.838708 10.154482 7.450104 5.522664 42 H 10.988248 12.176657 13.892004 11.657941 9.545074 43 H 9.585847 11.034345 13.026408 11.553241 9.242454 44 H 5.546346 6.652833 8.645544 8.045790 5.849780 45 H 4.817964 5.401891 7.141786 6.379169 4.346107 46 H 5.810456 6.836003 8.392481 6.285612 3.953926 47 H 5.427325 6.972950 8.846544 7.466397 5.083477 48 H 6.717025 8.086098 9.876452 7.999754 5.623566 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940529 2.521895 0.000000 44 H 4.625735 6.213783 4.689128 0.000000 45 H 4.473071 7.183200 6.118080 1.769821 0.000000 46 H 3.387633 6.440863 6.184005 4.647815 4.310880 47 H 4.739939 6.824277 6.074694 4.784558 4.893266 48 H 3.332804 5.111116 4.706342 4.428250 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116521658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718495781 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000013 -0.000000 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000352 -0.000001680 -0.000001733 2 9 0.000000399 -0.000000503 -0.000000691 3 9 0.000002262 0.000001697 0.000001123 4 8 0.000000526 0.000000734 0.000000515 5 7 -0.000000889 0.000000332 0.000001263 6 7 -0.000001244 0.000000895 0.000001259 7 7 -0.000001974 0.000001530 0.000001464 8 7 -0.000000262 -0.000000521 -0.000000374 9 7 -0.000001138 0.000000441 0.000001014 10 6 -0.000001554 0.000001156 0.000001721 11 6 -0.000000231 0.000000713 0.000000793 12 6 -0.000001236 -0.000000405 -0.000000424 13 6 0.000000360 -0.000000595 -0.000000212 14 6 0.000000184 0.000000094 -0.000000383 15 6 0.000001820 -0.000000559 -0.000000844 16 6 0.000000164 -0.000001226 -0.000000767 17 6 -0.000001155 -0.000001450 -0.000001608 18 6 0.000000178 -0.000001203 -0.000001432 19 6 -0.000001401 0.000000318 0.000000341 20 6 -0.000000399 -0.000000865 -0.000000518 21 6 -0.000001662 -0.000000714 -0.000000924 22 6 -0.000001524 -0.000000734 0.000000299 23 6 -0.000000507 -0.000000182 0.000000301 24 6 -0.000000481 0.000000371 -0.000000026 25 6 -0.000000191 0.000000020 0.000000145 26 6 0.000000420 0.000000702 0.000000054 27 6 0.000001529 0.000001098 0.000000507 28 6 0.000002311 0.000001149 0.000000393 29 6 0.000001780 0.000000762 0.000000336 30 6 0.000001110 0.000000314 -0.000000182 31 6 0.000000305 -0.000000192 0.000000080 32 1 -0.000001578 0.000001731 0.000002335 33 1 -0.000000752 -0.000000092 0.000000774 34 1 0.000000399 0.000000224 0.000000437 35 1 0.000000809 -0.000001089 -0.000001264 36 1 -0.000001192 -0.000001724 -0.000001751 37 1 -0.000001427 -0.000001308 -0.000000821 38 1 -0.000001927 -0.000000899 -0.000000303 39 1 0.000000083 0.000000828 0.000000884 40 1 0.000000378 0.000000267 0.000000476 41 1 0.000001458 0.000001191 0.000000728 42 1 0.000001957 0.000000974 0.000000474 43 1 0.000000981 -0.000000152 -0.000000337 44 1 -0.000000920 -0.000000637 -0.000000165 45 1 -0.000000910 0.000000122 0.000000115 46 1 0.000001605 0.000000072 -0.000000658 47 1 0.000001956 -0.000000838 -0.000001619 48 1 0.000001928 -0.000000169 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 RMS 0.000001023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000152 Search for a local minimum. Step number 157 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 DE= -5.37D-11 DEPred=-1.12D-11 R= 4.77D+00 Trust test= 4.77D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00098 0.00224 0.00389 0.00453 0.00603 Eigenvalues --- 0.00748 0.00792 0.00907 0.01258 0.01560 Eigenvalues --- 0.01635 0.01738 0.01846 0.01966 0.02033 Eigenvalues --- 0.02090 0.02112 0.02132 0.02159 0.02189 Eigenvalues --- 0.02218 0.02226 0.02262 0.02292 0.02337 Eigenvalues --- 0.02344 0.02384 0.02425 0.02614 0.02805 Eigenvalues --- 0.02875 0.03436 0.03841 0.04059 0.04503 Eigenvalues --- 0.04707 0.04989 0.05193 0.05350 0.05545 Eigenvalues --- 0.05603 0.05703 0.06005 0.06443 0.06491 Eigenvalues --- 0.07785 0.08157 0.08943 0.09594 0.11147 Eigenvalues --- 0.12233 0.12951 0.13086 0.14164 0.14298 Eigenvalues --- 0.14497 0.14982 0.15132 0.15271 0.15539 Eigenvalues --- 0.15773 0.15830 0.15960 0.16217 0.16694 Eigenvalues --- 0.17608 0.17891 0.19020 0.19734 0.20066 Eigenvalues --- 0.20829 0.21435 0.21767 0.22045 0.22462 Eigenvalues --- 0.22646 0.22908 0.23523 0.23871 0.24209 Eigenvalues --- 0.24501 0.24984 0.25129 0.26139 0.27149 Eigenvalues --- 0.28050 0.28871 0.29985 0.30844 0.31975 Eigenvalues --- 0.33097 0.33511 0.35341 0.35423 0.36684 Eigenvalues --- 0.37140 0.37766 0.38374 0.38563 0.40697 Eigenvalues --- 0.42291 0.43040 0.44058 0.44437 0.45507 Eigenvalues --- 0.45875 0.46263 0.46923 0.47316 0.47794 Eigenvalues --- 0.48018 0.48246 0.48796 0.49178 0.49530 Eigenvalues --- 0.49671 0.50173 0.50634 0.51826 0.52056 Eigenvalues --- 0.52983 0.53914 0.55815 0.57054 0.58117 Eigenvalues --- 0.59595 0.60314 0.61003 0.62058 0.62739 Eigenvalues --- 0.63587 0.64659 0.65764 0.66257 0.69000 Eigenvalues --- 0.73115 0.75689 1.33711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.40277948D-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= 9.80290621D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00001 -0.00001 3.27787 R2 3.23835 -0.00000 0.00000 -0.00001 -0.00001 3.23834 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53122 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64682 R6 1.83137 0.00000 0.00000 0.00001 0.00001 1.83137 R7 2.54717 -0.00000 0.00000 -0.00001 -0.00001 2.54716 R8 2.54392 0.00000 0.00000 0.00001 0.00001 2.54393 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00001 -0.00001 2.49111 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 0.00001 0.00001 2.48333 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00001 0.00001 2.92366 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05563 R21 2.95115 0.00000 0.00000 -0.00001 -0.00001 2.95114 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00001 -0.00001 2.83257 R25 2.06074 -0.00000 0.00000 -0.00001 -0.00001 2.06073 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05703 R29 2.58322 0.00000 0.00000 0.00002 0.00002 2.58323 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77041 R32 2.69879 -0.00000 0.00000 0.00002 0.00002 2.69881 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00001 -0.00001 2.04337 R37 2.64153 0.00000 0.00000 0.00001 0.00001 2.64154 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00001 0.00001 2.63947 R40 2.61239 -0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00001 -0.00001 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00001 0.00001 1.86475 A3 1.91596 -0.00000 0.00000 -0.00001 -0.00001 1.91595 A4 2.11967 0.00000 0.00000 0.00001 0.00001 2.11968 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 0.00001 0.00001 1.78093 A7 1.78369 -0.00000 0.00000 -0.00001 -0.00001 1.78367 A8 1.95957 0.00000 0.00000 -0.00001 -0.00001 1.95956 A9 2.01601 0.00000 0.00000 0.00001 0.00001 2.01602 A10 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00001 -0.00001 2.14762 A12 1.92816 0.00000 0.00000 0.00001 0.00001 1.92817 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00001 -0.00001 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00001 -0.00001 1.88670 A17 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00002 0.00002 1.92571 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00001 -0.00001 1.90079 A21 1.92038 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0.00002 0.00002 0.00781 D84 -3.14145 0.00000 0.00000 0.00002 0.00002 -3.14144 D85 0.00615 0.00000 0.00000 0.00002 0.00002 0.00618 D86 3.13793 -0.00000 0.00000 0.00001 0.00001 3.13794 D87 -3.11500 0.00000 0.00000 0.00003 0.00003 -3.11497 D88 0.01678 0.00000 0.00000 0.00002 0.00002 0.01679 D89 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D90 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D91 0.00900 0.00000 0.00000 0.00002 0.00002 0.00902 D92 -3.12999 0.00000 0.00000 0.00001 0.00001 -3.12997 D93 3.13923 -0.00000 0.00000 -0.00002 -0.00002 3.13922 D94 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D95 -0.00497 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D96 3.13901 -0.00000 0.00000 -0.00001 -0.00001 3.13901 D97 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D98 -3.13378 -0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D102 -0.01707 0.00000 0.00000 0.00003 0.00003 -0.01704 D103 -0.00496 -0.00000 0.00000 -0.00001 -0.00001 -0.00497 D104 3.12660 0.00000 0.00000 -0.00000 -0.00000 3.12659 D105 0.03258 0.00000 0.00000 -0.00001 -0.00001 0.03257 D106 -3.13462 0.00000 0.00000 -0.00001 -0.00001 -3.13463 D107 -3.11113 0.00000 0.00000 0.00002 0.00002 -3.11111 D108 0.00486 0.00000 0.00000 0.00002 0.00002 0.00487 D109 -3.13947 0.00000 0.00000 0.00001 0.00001 -3.13946 D110 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00001 -0.00001 0.01226 D112 -3.13191 -0.00000 0.00000 -0.00001 -0.00001 -3.13193 D113 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13797 D114 -0.00493 -0.00000 0.00000 0.00001 0.00001 -0.00492 D115 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D116 3.13925 0.00000 0.00000 0.00002 0.00002 3.13927 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 -0.00001 -0.00001 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00001 -0.00001 -0.00297 D121 3.11709 -0.00000 0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 0.00000 0.00000 -0.00001 -0.00001 0.00081 D123 -0.01925 -0.00000 0.00000 -0.00001 -0.00001 -0.01926 D124 -3.13552 -0.00000 0.00000 -0.00001 -0.00001 -3.13553 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.325742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904981 8.064306 6.675666 2 9 0 -1.752112 11.004171 3.035846 3 9 0 2.296351 9.258867 -0.100031 4 8 0 1.182305 8.323088 4.443732 5 7 0 1.088861 11.261519 5.002162 6 7 0 2.345379 11.046978 5.440298 7 7 0 2.230161 12.965987 4.247820 8 7 0 -0.469173 7.321257 6.504805 9 7 0 3.560754 4.031830 12.060189 10 6 0 2.985811 12.095729 4.963090 11 6 0 1.043348 12.403349 4.290560 12 6 0 0.041196 10.303115 5.229375 13 6 0 0.060700 9.131418 4.219242 14 6 0 -1.251237 8.299359 4.378392 15 6 0 -1.236345 7.070934 3.468135 16 6 0 -1.416636 7.872534 5.805719 17 6 0 -2.172765 7.350991 8.051041 18 6 0 -0.872588 7.022515 7.785899 19 6 0 2.813047 4.542555 11.337331 20 6 0 0.073899 6.393693 8.712185 21 6 0 -0.174352 6.353347 10.086981 22 6 0 0.717542 5.746451 10.949456 23 6 0 1.888250 5.170115 10.448214 24 6 0 2.150190 5.213591 9.076939 25 6 0 1.249493 5.820110 8.221394 26 6 0 0.169071 9.642171 2.794981 27 6 0 1.207104 9.217023 1.972973 28 6 0 1.289306 9.684067 0.674067 29 6 0 0.369481 10.570411 0.144976 30 6 0 -0.666706 11.007054 0.957914 31 6 0 -0.744683 10.537895 2.253324 32 1 0 4.037235 12.242172 5.144285 33 1 0 0.133738 12.770121 3.844165 34 1 0 1.064429 7.914890 5.314753 35 1 0 -2.087812 8.945171 4.109613 36 1 0 -2.732581 7.191948 8.956074 37 1 0 -1.064029 6.817226 10.490104 38 1 0 0.522169 5.721167 12.011695 39 1 0 3.056743 4.769684 8.691758 40 1 0 1.444433 5.849699 7.159623 41 1 0 1.945731 8.532869 2.358639 42 1 0 0.472457 10.911586 -0.874142 43 1 0 -1.409227 11.707134 0.604472 44 1 0 -0.910996 10.826150 5.183057 45 1 0 0.174113 9.901021 6.231349 46 1 0 -0.369831 6.454969 3.699113 47 1 0 -2.138595 6.477948 3.608800 48 1 0 -1.178009 7.372822 2.423927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818734 0.000000 3 F 8.625016 5.410163 0.000000 4 O 4.664161 4.216769 4.771014 0.000000 5 N 5.382709 3.464643 5.612578 2.992483 0.000000 6 N 6.163501 4.751068 5.821941 3.124974 1.347898 7 N 7.502706 4.601750 5.714100 4.763706 2.185592 8 N 2.552347 5.219527 7.417973 2.824724 4.495672 9 N 9.330578 12.580891 13.296300 9.059929 10.401654 10 C 7.340757 5.230074 5.844513 4.213690 2.072644 11 C 6.332877 3.368472 5.543922 4.085499 1.346189 12 C 3.972905 2.918733 5.880370 2.416582 1.437973 13 C 3.995999 2.862501 4.865234 1.400639 2.491468 14 C 2.840349 3.060933 5.793299 2.434534 3.826164 15 C 3.749585 3.990393 5.477116 2.893016 5.031980 16 C 1.734576 4.194269 7.112389 2.968585 4.290506 17 C 1.713656 6.218911 9.489625 5.021369 5.935158 18 C 2.539403 6.260203 8.788136 4.133298 5.437428 19 C 8.174943 11.467685 12.382400 8.029536 9.394236 20 C 3.976441 7.537349 9.529096 4.813607 6.204043 21 C 4.692631 8.592903 10.877575 6.129164 7.179223 22 C 6.063037 9.816722 11.701320 7.012810 8.119370 23 C 6.751557 10.110966 11.320332 6.818606 8.209976 24 C 6.280720 9.233286 10.030075 5.663248 7.369373 25 C 4.968435 7.923006 9.064607 4.532124 6.324413 26 C 5.196072 2.367277 3.612941 2.342009 2.887897 27 C 6.352426 3.616705 2.342127 2.627620 3.656492 28 C 7.498990 4.070736 1.339464 4.009250 4.610959 29 C 7.723508 3.611985 2.343716 4.918379 4.958568 30 C 6.808988 2.344337 3.599321 4.772153 4.416188 31 C 5.508415 1.358185 4.052417 3.662859 3.382547 32 H 8.245850 6.284480 6.279621 4.899042 3.110432 33 H 6.276615 2.707100 5.706355 4.608153 2.128167 34 H 4.198884 4.761299 5.713474 0.969121 3.361285 35 H 2.833428 2.346305 6.086082 3.345487 4.031546 36 H 2.447650 7.109392 10.562923 6.080052 6.840924 37 H 4.415230 8.577291 11.375621 6.623613 7.382695 38 H 6.760834 10.660597 12.741937 8.029934 8.952664 39 H 7.103613 9.694496 9.900835 5.846873 7.722021 40 H 4.904702 7.334303 8.065406 3.682720 5.836854 41 H 6.510428 4.498886 2.587483 2.230346 3.894608 42 H 8.747210 4.499476 2.580178 5.956844 5.918898 43 H 7.236495 2.554077 4.496848 5.736525 5.077272 44 H 3.719091 2.312938 6.376086 3.345718 2.054676 45 H 3.612721 3.890825 6.708401 2.588802 2.049054 46 H 4.228098 4.800610 5.422533 2.540364 5.189281 47 H 3.536883 4.578683 6.415425 3.889733 5.936369 48 H 4.640890 3.727027 4.690279 3.248646 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789141 6.651569 0.000000 9 N 9.721748 11.942476 7.610711 0.000000 10 C 1.318241 1.356454 6.091747 10.757594 0.000000 11 C 2.203843 1.314121 5.746152 11.695589 2.078482 12 C 2.430449 3.584119 3.283089 9.918483 3.457620 13 C 3.221817 4.405826 2.963317 9.986822 4.230452 14 C 4.648946 5.823624 2.467780 10.018835 5.718992 15 C 5.703253 6.883039 3.142066 10.299111 6.731274 16 C 4.935928 6.455188 1.300120 8.868134 6.158485 17 C 6.394523 8.085693 2.300860 7.743599 7.658909 18 C 5.661577 7.580891 1.375933 6.846040 6.970867 19 C 8.792112 11.025205 6.468961 1.158632 9.884899 20 C 6.125188 8.232562 2.455163 5.380119 7.419445 21 C 7.069008 9.143549 3.722331 4.820166 8.319606 22 C 7.816410 9.966025 4.862430 3.501071 9.016372 23 C 7.734708 9.966815 5.073000 2.586779 8.902548 24 C 6.876893 9.133807 4.233106 3.505143 8.061379 25 C 6.021264 8.234960 2.855509 4.824543 7.281122 26 C 3.702365 4.172121 4.422306 11.350045 4.319105 27 C 4.082493 4.502923 5.190504 11.583515 4.515700 28 C 5.068508 4.942461 6.532429 12.913211 5.204801 29 C 5.672013 5.102377 7.190812 13.961002 5.690870 30 C 5.400558 4.801328 6.662741 13.776272 5.528791 31 C 4.468160 4.327048 5.338329 12.531570 4.866853 32 H 2.092484 2.143145 6.809855 10.745532 1.076926 33 H 3.226177 2.143896 6.093654 12.474181 3.137056 34 H 3.386232 5.292528 2.029916 8.173781 4.614627 35 H 5.083453 5.901776 3.315725 10.920571 6.032917 36 H 7.280632 8.951871 3.338930 7.695969 8.525901 37 H 7.417237 9.360826 4.060851 5.622474 8.649375 38 H 8.652838 10.755576 5.819698 3.476954 9.817709 39 H 7.105100 9.360086 4.870870 3.484936 8.220641 40 H 5.547927 7.729005 2.501231 5.639061 6.798050 41 H 3.997135 4.827261 4.948783 10.816086 4.534193 42 H 6.587740 5.791768 8.259902 14.972158 6.464705 43 H 6.157766 5.301306 7.411717 14.657573 6.202009 44 H 3.273975 3.914133 3.771803 10.651491 4.104305 45 H 2.579414 4.189957 2.672784 8.938238 3.785614 46 H 5.611652 7.032382 2.938066 9.551371 6.684021 47 H 6.658562 7.847868 3.447461 10.482940 7.723542 48 H 5.917110 6.798950 4.142303 11.246139 6.789006 11 12 13 14 15 11 C 0.000000 12 C 2.509316 0.000000 13 C 3.417048 1.547134 0.000000 14 C 4.702719 2.531717 1.561675 0.000000 15 C 5.857306 3.896289 2.547956 1.528993 0.000000 16 C 5.373595 2.892260 2.506835 1.498933 2.477774 17 C 7.071841 4.645262 4.779223 3.903456 4.685973 18 C 6.696386 4.258303 4.247298 3.658525 4.333329 19 C 10.704247 8.841625 8.905070 8.891502 9.204048 20 C 7.523734 5.235896 5.261354 4.916229 5.447517 21 C 8.466629 6.264460 6.496406 6.126551 6.741800 22 C 9.421324 7.344383 7.562092 7.319311 7.844877 23 C 9.536783 7.549541 7.604732 7.516068 7.880209 24 C 8.707878 6.719736 6.581227 6.570236 6.810067 25 C 7.670267 5.523540 5.328716 5.212388 5.507941 26 C 3.259635 2.525762 1.516948 2.515474 3.006591 27 C 3.943438 3.625341 2.523350 3.559717 3.579336 28 C 4.531446 4.763594 3.792513 4.700404 4.584124 29 C 4.582535 5.101993 4.331938 5.070130 5.086099 30 C 3.997556 4.386575 3.831891 4.401472 4.703056 31 C 3.290487 3.087007 2.547872 3.127867 3.706389 32 H 3.117400 4.442467 5.132770 6.640805 7.573758 33 H 1.077581 2.830811 3.658712 4.710760 5.873607 34 H 4.603876 2.599598 1.920301 2.527231 3.068520 35 H 4.668608 2.762346 2.159354 1.090492 2.156213 36 H 7.948796 5.591196 5.831084 4.937196 5.689537 37 H 8.606984 6.406888 6.778216 6.291644 7.028663 38 H 10.224437 8.199112 8.518515 8.249809 8.826475 39 H 9.038648 7.190304 6.928521 7.044319 7.142310 40 H 7.165383 5.052508 4.618467 4.582872 4.722823 41 H 4.418962 3.873261 2.715409 3.788737 3.673396 42 H 5.406053 6.148914 5.411201 6.114243 6.043673 43 H 4.481861 5.046259 4.675635 5.087275 5.452046 44 H 2.665252 1.087373 2.178360 2.673560 4.141070 45 H 3.283882 1.087795 2.157250 2.833794 4.199301 46 H 6.142484 4.161595 2.760302 2.154083 1.087938 47 H 6.760173 4.691445 3.500063 2.167306 1.088795 48 H 5.807319 4.235991 2.801824 2.164202 1.088536 16 17 18 19 20 16 C 0.000000 17 C 2.425945 0.000000 18 C 2.222528 1.366989 0.000000 19 C 7.718659 6.598888 5.687422 0.000000 20 C 3.585555 2.530025 1.466035 4.221497 0.000000 21 C 4.709607 3.022250 2.496056 3.710377 1.397612 22 C 5.960954 4.396502 3.763635 2.447642 2.416316 23 C 6.306987 5.195623 4.259287 1.428149 2.793351 24 C 5.522056 4.930404 3.751823 2.449294 2.415920 25 C 4.142001 3.752927 2.477632 3.712938 1.397101 26 C 3.835444 6.193535 5.732095 10.294097 6.750924 27 C 4.835453 7.200591 6.552182 10.588716 7.394073 28 C 6.077634 8.476375 7.895302 11.935750 8.770126 29 C 6.520182 8.906938 8.515516 12.945072 9.535691 30 C 5.821411 8.120805 7.908244 12.713407 9.053194 31 C 4.491680 6.768257 6.556191 11.450796 7.717601 32 H 7.019682 8.422409 7.637362 9.956734 7.914710 33 H 5.498883 7.237730 7.041657 11.446356 8.022470 34 H 2.529531 4.276059 3.264189 7.120517 3.851978 35 H 2.116083 4.252468 4.323015 9.779640 5.689174 36 H 3.481327 1.075998 2.203995 6.591180 2.927973 37 H 4.814714 2.731891 2.718735 4.574237 2.152966 38 H 6.848465 5.060215 4.636400 2.663084 3.397058 39 H 6.161819 5.866977 4.619033 2.666464 3.396348 40 H 3.756412 4.016544 2.671386 4.586390 2.141201 41 H 4.860444 7.124766 6.299146 9.863658 6.960414 42 H 7.577932 9.966641 9.588030 13.970075 10.605087 43 H 6.461980 8.660853 8.591073 13.577667 9.806494 44 H 3.060593 4.679116 4.609111 9.551291 5.750777 45 H 2.612738 3.914303 3.434822 7.858001 4.297201 46 H 2.746467 4.795071 4.156524 8.492962 5.033045 47 H 2.700472 4.527348 4.398577 9.380548 5.562981 48 H 3.426832 5.714406 5.382076 10.167975 6.485997 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405172 1.397842 0.000000 24 C 2.778979 2.417177 1.396746 0.000000 25 C 2.406676 2.780417 2.406081 1.382417 0.000000 26 C 8.006720 9.053890 9.029221 7.937263 6.724688 27 C 8.714711 9.636483 9.416535 8.208728 7.112214 28 C 10.091528 11.018864 10.782784 9.556910 8.479027 29 C 10.813087 11.837590 11.731435 10.566286 9.411074 30 C 10.258619 11.376336 11.430811 10.364250 9.128765 31 C 8.899545 10.035873 10.144043 9.126347 7.864610 32 H 8.766183 9.322809 9.097460 8.272100 7.647417 33 H 8.957826 10.007893 10.220169 9.410055 8.289011 34 H 5.171765 6.047507 5.879192 4.757094 3.587607 35 H 6.790273 8.055140 8.380810 7.520617 6.149013 36 H 2.920058 4.238677 5.259883 5.269721 4.275348 37 H 1.081304 2.128747 3.380929 3.860038 3.390232 38 H 2.142270 1.080352 2.148094 3.394243 3.860721 39 H 3.859353 3.394574 2.147291 1.080396 2.142613 40 H 3.382832 3.860294 3.387276 2.139819 1.079924 41 H 8.304958 9.114533 8.760858 7.496330 6.497362 42 H 11.888739 12.904889 12.773594 11.589044 10.452545 43 H 10.959285 12.127308 12.268057 11.252477 9.987159 44 H 6.678104 7.855370 8.218783 7.485586 6.241766 45 H 5.251029 6.310016 6.565187 5.828744 4.665893 46 H 6.391666 7.365586 7.231883 6.067333 4.845233 47 H 6.770569 7.910616 8.043847 7.063485 5.760895 48 H 7.795450 8.883853 8.868091 7.746080 6.474126 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398949 1.382767 0.000000 29 C 2.815017 2.423808 1.382614 0.000000 30 C 2.436441 2.783113 2.378412 1.387519 0.000000 31 C 1.389482 2.373346 2.712966 2.384858 1.379956 32 H 5.219380 5.217125 5.837625 6.421861 6.417031 33 H 3.299410 4.156679 4.572591 4.310255 3.475567 34 H 3.183460 3.589345 4.971571 5.853318 5.616079 35 H 2.703255 3.936445 4.873794 4.939437 4.025433 36 H 7.237558 8.269567 9.538232 9.933390 9.099090 37 H 8.289498 9.135568 10.493405 11.097884 10.419942 38 H 10.022314 10.652046 12.034737 12.820199 12.310163 39 H 8.176293 8.266926 9.568614 10.673205 10.610429 40 H 5.921105 6.188419 7.535839 8.523257 8.337650 41 H 2.139501 1.078135 2.143346 3.396535 3.861146 42 H 3.894344 3.393716 2.137989 1.079632 2.159452 43 H 3.399033 3.862465 3.373384 2.160342 1.079986 44 H 2.875980 4.168966 5.145549 5.204545 4.236064 45 H 3.446107 4.434940 5.672223 6.126189 5.453385 46 H 3.356505 3.618732 4.725538 5.487744 5.322009 47 H 3.999991 4.623003 5.535554 5.919187 5.450363 48 H 2.665005 3.048475 3.806772 4.220536 3.951995 31 32 33 34 35 31 C 0.000000 32 H 5.841999 0.000000 33 H 2.878408 4.148051 0.000000 34 H 4.418754 5.252808 5.157720 0.000000 35 H 2.790443 7.032564 4.431251 3.528521 0.000000 36 H 7.750739 9.266331 8.090946 5.310287 5.194006 37 H 9.043777 9.166827 9.002228 5.702584 6.803452 38 H 10.955893 10.101510 10.795702 7.067921 8.924635 39 H 9.443333 8.329706 9.800516 5.026510 8.055880 40 H 7.130440 7.186648 7.784755 2.795168 5.600112 41 H 3.357014 5.088530 4.841943 3.145981 4.416488 42 H 3.376702 7.120362 5.082450 6.901669 5.937977 43 H 2.127781 7.110563 3.742498 6.533516 4.513860 44 H 2.948574 5.147000 2.581302 3.520665 2.464805 45 H 4.132128 4.646117 3.732561 2.361679 3.245261 46 H 4.347540 7.416365 6.336857 2.607444 3.053043 47 H 4.501497 8.586318 6.694052 3.903132 2.518051 48 H 3.199151 7.636078 5.733114 3.698546 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297331 0.000000 38 H 4.700363 2.456137 0.000000 39 H 6.281202 4.940369 4.283849 0.000000 40 H 4.740919 4.280257 4.940617 2.472533 0.000000 41 H 8.198220 8.838711 10.154491 7.450122 5.522693 42 H 10.988226 12.176644 13.892002 11.657956 9.545093 43 H 9.585793 11.034314 13.026390 11.553238 9.242452 44 H 5.546283 6.652792 8.645526 8.045789 5.849780 45 H 4.817890 5.401831 7.141759 6.379168 4.346103 46 H 5.810453 6.835986 8.392446 6.285547 3.953863 47 H 5.427334 6.972959 8.846526 7.466336 5.083417 48 H 6.717019 8.086093 9.876430 7.999698 5.623515 41 42 43 44 45 41 H 0.000000 42 H 4.275477 0.000000 43 H 4.940526 2.521890 0.000000 44 H 4.625729 6.213767 4.689116 0.000000 45 H 4.473070 7.183192 6.118068 1.769814 0.000000 46 H 3.387678 6.440927 6.184043 4.647814 4.310843 47 H 4.739970 6.824332 6.074731 4.784574 4.893241 48 H 3.332825 5.111179 4.706394 4.428270 4.766182 46 47 48 46 H 0.000000 47 H 1.771217 0.000000 48 H 1.766835 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395166 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3126773622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2728747633 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000015 0.000020 -0.000026 Rot= 1.000000 -0.000001 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000326 -0.000000672 -0.000000696 2 9 -0.000000001 -0.000000747 0.000000070 3 9 0.000000376 0.000002590 0.000002596 4 8 -0.000000347 -0.000001612 0.000004604 5 7 0.000000285 0.000008079 -0.000005362 6 7 0.000001620 -0.000004061 0.000005542 7 7 -0.000008686 -0.000006396 -0.000000394 8 7 -0.000002615 0.000000545 0.000000440 9 7 0.000001477 -0.000001117 0.000002853 10 6 0.000001318 0.000005042 0.000002246 11 6 0.000000085 0.000002491 0.000002401 12 6 0.000001253 0.000000259 -0.000001209 13 6 -0.000000695 0.000003755 -0.000001715 14 6 0.000004496 -0.000003093 -0.000000861 15 6 0.000001423 -0.000000134 0.000000905 16 6 -0.000001264 -0.000004205 -0.000002667 17 6 0.000006526 -0.000005664 0.000000228 18 6 -0.000005880 0.000001423 0.000000184 19 6 -0.000010279 0.000006332 -0.000006803 20 6 -0.000000284 0.000001666 -0.000002811 21 6 -0.000001087 -0.000001447 -0.000001263 22 6 0.000004635 -0.000002591 -0.000001495 23 6 0.000002068 -0.000002571 0.000001270 24 6 -0.000002411 0.000000534 0.000004149 25 6 0.000001310 -0.000002061 0.000002412 26 6 0.000001601 0.000002543 0.000000047 27 6 -0.000000322 0.000001864 -0.000001735 28 6 0.000001790 0.000000306 0.000000952 29 6 0.000001371 0.000000595 0.000001050 30 6 0.000002881 -0.000001494 0.000000622 31 6 0.000002704 -0.000001573 -0.000000338 32 1 -0.000000161 0.000001488 0.000003665 33 1 -0.000001892 0.000000067 0.000001306 34 1 0.000000524 0.000002437 -0.000001610 35 1 -0.000002074 0.000000907 -0.000001889 36 1 -0.000000258 -0.000001855 -0.000002338 37 1 -0.000003875 -0.000001363 -0.000000668 38 1 -0.000002539 -0.000000759 0.000000433 39 1 -0.000000505 0.000001097 0.000001001 40 1 -0.000000187 0.000000376 0.000000677 41 1 0.000002111 0.000001126 0.000001070 42 1 0.000002788 0.000001209 -0.000000076 43 1 -0.000000117 0.000001198 -0.000001394 44 1 -0.000002283 -0.000002102 -0.000001335 45 1 -0.000000087 -0.000000719 0.000001246 46 1 0.000002216 -0.000000643 -0.000001167 47 1 0.000001070 -0.000001048 -0.000001565 48 1 0.000002250 -0.000000005 -0.000002582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010279 RMS 0.000002655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009596 RMS 0.000001534 Search for a local minimum. Step number 158 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 DE= 1.20D-09 DEPred=-5.33D-11 R=-2.26D+01 Trust test=-2.26D+01 RLast= 2.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00165 0.00272 0.00298 0.00403 0.00559 Eigenvalues --- 0.00716 0.00844 0.01107 0.01309 0.01577 Eigenvalues --- 0.01624 0.01713 0.01791 0.01895 0.02046 Eigenvalues --- 0.02085 0.02103 0.02138 0.02161 0.02195 Eigenvalues --- 0.02214 0.02229 0.02263 0.02295 0.02321 Eigenvalues --- 0.02338 0.02370 0.02451 0.02664 0.02705 Eigenvalues --- 0.02785 0.03376 0.03762 0.04489 0.04562 Eigenvalues --- 0.04805 0.04918 0.05072 0.05257 0.05553 Eigenvalues --- 0.05570 0.05657 0.05825 0.06375 0.06647 Eigenvalues --- 0.07720 0.08340 0.08846 0.09471 0.12194 Eigenvalues --- 0.12207 0.12959 0.13345 0.14083 0.14322 Eigenvalues --- 0.14382 0.14641 0.15090 0.15323 0.15678 Eigenvalues --- 0.15749 0.15838 0.15954 0.16310 0.16710 Eigenvalues --- 0.16780 0.18563 0.19558 0.19755 0.20048 Eigenvalues --- 0.21177 0.21522 0.21850 0.22043 0.22471 Eigenvalues --- 0.22872 0.23342 0.23750 0.24043 0.24392 Eigenvalues --- 0.24968 0.25118 0.25860 0.26638 0.27387 Eigenvalues --- 0.28239 0.28709 0.30083 0.30908 0.32118 Eigenvalues --- 0.33404 0.34268 0.35421 0.36422 0.36928 Eigenvalues --- 0.37422 0.37708 0.38165 0.39872 0.41392 Eigenvalues --- 0.42293 0.42398 0.44060 0.44837 0.45401 Eigenvalues --- 0.45972 0.46181 0.47055 0.47271 0.47426 Eigenvalues --- 0.48210 0.48274 0.48848 0.49086 0.49534 Eigenvalues --- 0.49657 0.50027 0.50868 0.51690 0.52456 Eigenvalues --- 0.52765 0.54275 0.55919 0.56110 0.58056 Eigenvalues --- 0.59371 0.60245 0.61014 0.61990 0.62520 Eigenvalues --- 0.63636 0.64661 0.65133 0.66120 0.68670 Eigenvalues --- 0.73106 0.75654 1.34100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.60461745D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65189357D-03 Quartic linear search produced a step of -0.96362. Iteration 1 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00001 0.00000 0.00001 3.27788 R2 3.23834 0.00000 0.00001 -0.00000 0.00001 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00001 2.53121 R5 2.64682 -0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00001 -0.00000 -0.00001 1.83137 R7 2.54716 0.00000 0.00001 0.00000 0.00001 2.54717 R8 2.54393 -0.00000 -0.00001 -0.00000 -0.00001 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49111 0.00000 0.00001 0.00000 0.00001 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48333 -0.00001 -0.00001 -0.00000 -0.00001 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60014 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03509 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92366 -0.00000 -0.00001 0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05563 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95114 0.00000 0.00001 -0.00000 0.00001 2.95114 R22 2.86662 0.00000 -0.00000 0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83257 0.00000 0.00001 -0.00000 0.00001 2.83258 R25 2.06073 0.00000 0.00001 -0.00000 0.00001 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05753 R28 2.05703 0.00000 0.00000 -0.00000 0.00000 2.05704 R29 2.58323 -0.00001 -0.00002 0.00000 -0.00002 2.58322 R30 2.03334 -0.00000 -0.00000 0.00000 -0.00000 2.03334 R31 2.77041 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69881 -0.00001 -0.00002 -0.00000 -0.00002 2.69879 R33 2.64110 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R37 2.64154 -0.00000 -0.00001 0.00000 -0.00001 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63947 -0.00001 -0.00001 -0.00000 -0.00001 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00001 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62574 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00001 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 0.00000 1.56068 A2 1.86475 -0.00000 -0.00001 0.00000 -0.00001 1.86474 A3 1.91595 0.00000 0.00001 -0.00000 0.00001 1.91596 A4 2.11968 -0.00000 -0.00001 0.00000 -0.00001 2.11967 A5 2.24492 -0.00000 -0.00000 0.00000 -0.00000 2.24492 A6 1.78093 -0.00000 -0.00001 -0.00000 -0.00001 1.78092 A7 1.78367 0.00000 0.00001 -0.00000 0.00001 1.78368 A8 1.95956 0.00000 0.00001 0.00000 0.00001 1.95957 A9 2.01602 -0.00000 -0.00001 0.00000 -0.00001 2.01601 A10 2.11951 0.00000 -0.00000 0.00000 -0.00000 2.11951 A11 2.14762 0.00000 0.00001 -0.00000 0.00001 2.14763 A12 1.92817 -0.00000 -0.00001 0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00001 -0.00000 0.00001 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88670 0.00000 0.00001 0.00000 0.00001 1.88671 A17 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A18 1.92571 -0.00000 -0.00002 0.00000 -0.00002 1.92570 A19 1.89643 0.00000 -0.00000 0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00001 -0.00000 0.00001 1.90079 A21 1.92039 -0.00000 -0.00001 -0.00000 -0.00001 1.92038 A22 1.92720 -0.00000 -0.00001 0.00000 -0.00001 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00001 1.86251 A24 1.90327 0.00000 0.00001 -0.00000 0.00001 1.90327 A25 1.93791 -0.00000 0.00001 -0.00000 0.00000 1.93791 A26 1.91250 -0.00000 -0.00000 0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 0.00000 1.93822 A28 1.91926 0.00000 0.00001 0.00000 0.00001 1.91927 A29 1.87950 -0.00000 -0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.91404 0.00000 -0.00001 -0.00000 -0.00001 1.91403 A32 1.89514 0.00000 -0.00001 0.00000 -0.00000 1.89514 A33 1.91372 0.00000 0.00001 -0.00000 0.00001 1.91373 A34 1.93112 -0.00000 -0.00000 0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 0.00000 1.90099 A37 1.89441 -0.00000 -0.00000 0.00000 -0.00000 1.89441 A38 1.89588 -0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00001 0.00000 -0.00001 1.98504 A40 2.14215 0.00000 0.00001 -0.00000 0.00001 2.14216 A41 2.15598 -0.00000 -0.00000 0.00000 -0.00000 2.15598 A42 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 -0.00000 0.00000 2.11098 A44 2.24269 -0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99027 0.00000 0.00000 -0.00000 0.00000 1.99028 A46 2.08532 0.00000 0.00001 0.00000 0.00001 2.08533 A47 2.20753 -0.00000 -0.00001 -0.00000 -0.00001 2.20752 A48 2.11674 -0.00000 -0.00000 0.00000 -0.00000 2.11673 A49 2.09138 0.00000 0.00001 0.00000 0.00001 2.09139 A50 2.07507 -0.00000 -0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 -0.00000 0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 -0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 0.00000 2.09217 A55 2.10306 -0.00000 -0.00001 0.00000 -0.00001 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 -0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 0.00000 -0.00000 2.10172 A63 2.10709 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07834 -0.00000 -0.00001 0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 -0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 -0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 -0.00000 0.00000 -0.00000 2.04600 A69 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 -0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 -0.00000 0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A74 2.13701 0.00000 0.00000 -0.00000 0.00000 2.13702 A75 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 0.00000 -0.00000 2.09480 A77 2.12332 0.00000 0.00001 -0.00000 0.00001 2.12333 A78 2.07740 -0.00000 -0.00000 0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 -0.00000 -0.00000 -0.00000 2.12432 A80 2.08145 0.00000 0.00000 -0.00000 0.00000 2.08146 A81 2.07659 -0.00000 -0.00000 0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 0.00000 2.15071 A84 3.14443 -0.00000 -0.00001 0.00000 -0.00001 3.14442 A85 3.14252 -0.00000 -0.00001 0.00000 -0.00001 3.14250 D1 -0.00063 -0.00000 -0.00001 0.00000 -0.00001 -0.00065 D2 3.13545 -0.00000 0.00000 0.00000 0.00001 3.13545 D3 0.00627 0.00000 0.00001 -0.00000 0.00001 0.00628 D4 -3.10944 0.00000 0.00001 -0.00000 0.00000 -3.10944 D5 1.14844 0.00000 -0.00003 0.00000 -0.00003 1.14841 D6 -0.95338 -0.00000 -0.00004 0.00000 -0.00003 -0.95341 D7 -3.03068 -0.00000 -0.00003 0.00000 -0.00003 -3.03070 D8 0.00645 -0.00000 -0.00001 0.00000 -0.00001 0.00644 D9 3.07642 -0.00000 -0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13458 -0.00000 -0.00001 -0.00000 -0.00001 3.13457 D102 -0.01704 -0.00000 -0.00003 0.00000 -0.00002 -0.01706 D103 -0.00497 0.00000 0.00001 -0.00000 0.00001 -0.00496 D104 3.12659 -0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03257 0.00000 0.00001 0.00001 0.00001 0.03258 D106 -3.13463 0.00000 0.00001 0.00000 0.00001 -3.13462 D107 -3.11111 -0.00000 -0.00002 0.00000 -0.00001 -3.11112 D108 0.00487 -0.00000 -0.00002 0.00000 -0.00002 0.00486 D109 -3.13946 -0.00000 -0.00001 0.00000 -0.00001 -3.13947 D110 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D111 0.01226 0.00000 0.00001 -0.00000 0.00000 0.01227 D112 -3.13193 0.00000 0.00001 -0.00000 0.00001 -3.13192 D113 -3.13797 0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00492 -0.00000 -0.00001 0.00000 -0.00001 -0.00493 D115 0.00622 -0.00000 -0.00001 0.00000 -0.00001 0.00621 D116 3.13927 -0.00000 -0.00002 0.00000 -0.00001 3.13925 D117 -0.00627 0.00000 0.00000 -0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 0.00000 3.12993 D119 -3.13917 0.00000 0.00001 -0.00000 0.00001 -3.13917 D120 -0.00297 0.00000 0.00001 -0.00000 0.00001 -0.00296 D121 3.11708 -0.00000 0.00001 -0.00000 0.00001 3.11709 D122 0.00081 0.00000 0.00001 -0.00000 0.00001 0.00082 D123 -0.01926 0.00000 0.00001 -0.00000 0.00001 -0.01925 D124 -3.13553 0.00000 0.00001 -0.00000 0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.146409D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064249 6.675676 2 9 0 -1.752081 11.004202 3.035855 3 9 0 2.296318 9.258788 -0.100031 4 8 0 1.182300 8.323103 4.443768 5 7 0 1.088869 11.261553 5.002156 6 7 0 2.345384 11.047033 5.440333 7 7 0 2.230167 12.965980 4.247754 8 7 0 -0.469174 7.321267 6.504811 9 7 0 3.560769 4.031863 12.060187 10 6 0 2.985817 12.095772 4.963087 11 6 0 1.043358 12.403349 4.290509 12 6 0 0.041210 10.303143 5.229385 13 6 0 0.060704 9.131443 4.219259 14 6 0 -1.251239 8.299386 4.378404 15 6 0 -1.236369 7.070980 3.468119 16 6 0 -1.416645 7.872524 5.805723 17 6 0 -2.172765 7.350920 8.051040 18 6 0 -0.872585 7.022493 7.785897 19 6 0 2.813047 4.542573 11.337332 20 6 0 0.073906 6.393680 8.712181 21 6 0 -0.174358 6.353319 10.086974 22 6 0 0.717543 5.746435 10.949454 23 6 0 1.888252 5.170110 10.448217 24 6 0 2.150195 5.213583 9.076948 25 6 0 1.249503 5.820098 8.221400 26 6 0 0.169083 9.642182 2.794995 27 6 0 1.207095 9.216998 1.972981 28 6 0 1.289291 9.684018 0.674069 29 6 0 0.369481 10.570375 0.144972 30 6 0 -0.666690 11.007046 0.957912 31 6 0 -0.744663 10.537905 2.253329 32 1 0 4.037235 12.242235 5.144307 33 1 0 0.133746 12.770103 3.844103 34 1 0 1.064421 7.914941 5.314800 35 1 0 -2.087816 8.945210 4.109641 36 1 0 -2.732577 7.191847 8.956068 37 1 0 -1.064055 6.817172 10.490092 38 1 0 0.522159 5.721148 12.011692 39 1 0 3.056750 4.769679 8.691771 40 1 0 1.444446 5.849688 7.159629 41 1 0 1.945717 8.532840 2.358652 42 1 0 0.472466 10.911537 -0.874150 43 1 0 -1.409202 11.707137 0.604464 44 1 0 -0.910993 10.826160 5.183071 45 1 0 0.174146 9.901052 6.231360 46 1 0 -0.369857 6.454999 3.699067 47 1 0 -2.138624 6.478000 3.608783 48 1 0 -1.178047 7.372889 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818801 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664164 4.216764 4.771022 0.000000 5 N 5.382787 3.464616 5.612603 2.992492 0.000000 6 N 6.163568 4.751059 5.822015 3.125012 1.347904 7 N 7.502779 4.601692 5.714095 4.763691 2.185579 8 N 2.552343 5.219533 7.417943 2.824702 4.495700 9 N 9.330554 12.580877 13.296259 9.059896 10.401659 10 C 7.340832 5.230050 5.844575 4.213714 2.072645 11 C 6.332955 3.368419 5.543917 4.085486 1.346184 12 C 3.972977 2.918724 5.880380 2.416576 1.437975 13 C 3.996032 2.862492 4.865229 1.400641 2.491469 14 C 2.840364 3.060933 5.793271 2.434532 3.826173 15 C 3.749577 3.990369 5.477050 2.893036 5.031987 16 C 1.734581 4.194294 7.112367 2.968579 4.290552 17 C 1.713660 6.218966 9.489607 5.021356 5.935234 18 C 2.539399 6.260225 8.788107 4.133276 5.437476 19 C 8.174917 11.467675 12.382365 8.029507 9.394250 20 C 3.976433 7.537361 9.529063 4.813581 6.204081 21 C 4.692614 8.592916 10.877549 6.129140 7.179267 22 C 6.063022 9.816731 11.701294 7.012787 8.119406 23 C 6.751544 10.110973 11.320307 6.818588 8.210010 24 C 6.280715 9.233300 10.030054 5.663241 7.369415 25 C 4.968435 7.923025 9.064581 4.532114 6.324458 26 C 5.196107 2.367273 3.612934 2.342014 2.887893 27 C 6.352439 3.616700 2.342122 2.627632 3.656512 28 C 7.499000 4.070732 1.339461 4.009260 4.610978 29 C 7.723533 3.611985 2.343712 4.918388 4.958576 30 C 6.809030 2.344339 3.599315 4.772159 4.416183 31 C 5.508463 1.358186 4.052408 3.662861 3.382537 32 H 8.245923 6.284463 6.279716 4.899082 3.110435 33 H 6.276689 2.707031 5.706334 4.608131 2.128161 34 H 4.198877 4.761283 5.713484 0.969118 3.361273 35 H 2.833446 2.346313 6.086074 3.345492 4.031545 36 H 2.447652 7.109455 10.562905 6.080038 6.841007 37 H 4.415205 8.577310 11.375601 6.623593 7.382753 38 H 6.760813 10.660605 12.741914 8.029909 8.952701 39 H 7.103610 9.694510 9.900816 5.846873 7.722062 40 H 4.904707 7.334324 8.065377 3.682717 5.836900 41 H 6.510431 4.498883 2.587478 2.230359 3.894634 42 H 8.747238 4.499481 2.580170 5.956853 5.918904 43 H 7.236550 2.554084 4.496844 5.736533 5.077263 44 H 3.719150 2.312934 6.376101 3.345705 2.054689 45 H 3.612809 3.890828 6.708400 2.588780 2.049054 46 H 4.228100 4.800587 5.422441 2.540390 5.189304 47 H 3.536856 4.578664 6.415356 3.889748 5.936377 48 H 4.640886 3.726986 4.690216 3.248685 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789173 6.651581 0.000000 9 N 9.721741 11.942489 7.610704 0.000000 10 C 1.318245 1.356455 6.091778 10.757603 0.000000 11 C 2.203850 1.314115 5.746168 11.695599 2.078487 12 C 2.430450 3.584108 3.283107 9.918473 3.457620 13 C 3.221842 4.405798 2.963319 9.986808 4.230462 14 C 4.648973 5.823603 2.467783 10.018830 5.719006 15 C 5.703295 6.883003 3.142090 10.299145 6.731293 16 C 4.935978 6.455215 1.300119 8.868125 6.158533 17 C 6.394585 8.085771 2.300854 7.743566 7.658984 18 C 5.661618 7.580934 1.375931 6.846025 6.970916 19 C 8.792116 11.025228 6.468954 1.158634 9.884920 20 C 6.125218 8.232599 2.455164 5.380106 7.419486 21 C 7.069040 9.143605 3.722329 4.820156 8.319656 22 C 7.816433 9.966075 4.862431 3.501060 9.016414 23 C 7.734733 9.966857 5.073005 2.586768 8.902588 24 C 6.876933 9.133847 4.233121 3.505125 8.061429 25 C 6.021307 8.234998 2.855527 4.824523 7.281172 26 C 3.702392 4.172075 4.422303 11.350023 4.319110 27 C 4.082556 4.502903 5.190487 11.583486 4.515742 28 C 5.068571 4.942444 6.532408 12.913178 5.204847 29 C 5.672057 5.102342 7.190799 13.960974 5.690894 30 C 5.400582 4.801278 6.662737 13.776251 5.528794 31 C 4.468175 4.326996 5.338329 12.531552 4.866849 32 H 2.092486 2.143154 6.809891 10.745539 1.076928 33 H 3.226183 2.143894 6.093660 12.474187 3.137061 34 H 3.386241 5.292500 2.029899 8.173756 4.614630 35 H 5.083469 5.901749 3.315726 10.920562 6.032922 36 H 7.280697 8.951964 3.338923 7.695925 8.525984 37 H 7.417282 9.360904 4.060844 5.622468 8.649442 38 H 8.652859 10.755632 5.819696 3.476950 9.817753 39 H 7.105144 9.360122 4.870886 3.484915 8.220690 40 H 5.547978 7.729035 2.501254 5.639041 6.798101 41 H 3.997206 4.827251 4.948762 10.816052 4.534244 42 H 6.587782 5.791731 8.259890 14.972127 6.464726 43 H 6.157781 5.301250 7.411721 14.657559 6.202001 44 H 3.273982 3.914146 3.771801 10.651472 4.104319 45 H 2.579393 4.189952 2.672813 8.938223 3.785604 46 H 5.611712 7.032357 2.938109 9.551426 6.684056 47 H 6.658601 7.847835 3.447484 10.482982 7.723561 48 H 5.917151 6.798896 4.142329 11.246181 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417024 1.547132 0.000000 14 C 4.702702 2.531726 1.561678 0.000000 15 C 5.857272 3.896298 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498937 2.477774 17 C 7.071922 4.645325 4.779247 3.903467 4.685976 18 C 6.696431 4.258338 4.247306 3.658530 4.333347 19 C 10.704266 8.841621 8.905060 8.891498 9.204082 20 C 7.523771 5.235918 5.261356 4.916233 5.447544 21 C 8.466682 6.264483 6.496408 6.126551 6.741820 22 C 9.421369 7.344399 7.562093 7.319314 7.844906 23 C 9.536821 7.549556 7.604736 7.516076 7.880249 24 C 8.707917 6.719761 6.581242 6.570255 6.810117 25 C 7.670306 5.523569 5.328732 5.212408 5.507988 26 C 3.259595 2.525763 1.516947 2.515472 3.006571 27 C 3.943422 3.625351 2.523350 3.559701 3.579294 28 C 4.531432 4.763604 3.792511 4.700382 4.584064 29 C 4.582508 5.102002 4.331937 5.070115 5.086042 30 C 3.997515 4.386580 3.831889 4.401464 4.703008 31 C 3.290441 3.087008 2.547868 3.127863 3.706354 32 H 3.117407 4.442469 5.132791 6.640830 7.573795 33 H 1.077581 2.830805 3.658678 4.710729 5.873549 34 H 4.603849 2.599571 1.920297 2.527235 3.068572 35 H 4.668585 2.762347 2.159360 1.090497 2.156212 36 H 7.948892 5.591263 5.831108 4.937207 5.689537 37 H 8.607055 6.406921 6.778221 6.291639 7.028670 38 H 10.224487 8.199127 8.518514 8.249809 8.826500 39 H 9.038682 7.190329 6.928539 7.044341 7.142366 40 H 7.165416 5.052541 4.618488 4.582897 4.722877 41 H 4.418955 3.873271 2.715411 3.788724 3.673367 42 H 5.406026 6.148923 5.411200 6.114230 6.043616 43 H 4.481817 5.046265 4.675635 5.087272 5.452004 44 H 2.665273 1.087374 2.178347 2.673545 4.141051 45 H 3.283887 1.087797 2.157248 2.833814 4.199328 46 H 6.142462 4.161617 2.760314 2.154088 1.087939 47 H 6.760142 4.691455 3.500069 2.167306 1.088796 48 H 5.807266 4.235994 2.801835 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687405 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396482 3.763632 2.447625 2.416317 23 C 6.306991 5.195599 4.259283 1.428136 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712920 1.397100 26 C 3.835455 6.193557 5.732098 10.294080 6.750920 27 C 4.835446 7.200591 6.552169 10.588692 7.394055 28 C 6.077621 8.476372 7.895285 11.935723 8.770104 29 C 6.520180 8.906953 8.515511 12.945050 9.535680 30 C 5.821420 8.120837 7.908251 12.713392 9.053193 31 C 4.491695 6.768294 6.556202 11.450782 7.717604 32 H 7.019733 8.422479 7.637410 9.956756 7.914751 33 H 5.498904 7.237808 7.041694 11.446369 8.022501 34 H 2.529525 4.276039 3.264165 7.120495 3.851954 35 H 2.116086 4.252483 4.323018 9.779631 5.689176 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814706 2.731867 2.718729 4.574225 2.152968 38 H 6.848462 5.060191 4.636395 2.663074 3.397059 39 H 6.161833 5.866956 4.619032 2.666451 3.396344 40 H 3.756430 4.016532 2.671388 4.586374 2.141197 41 H 4.860432 7.124754 6.299124 9.863630 6.960389 42 H 7.577931 9.966657 9.588025 13.970050 10.605075 43 H 6.461997 8.660898 8.591090 13.577659 9.806503 44 H 3.060613 4.679168 4.609128 9.551276 5.750785 45 H 2.612798 3.914385 3.434871 7.857993 4.297230 46 H 2.746478 4.795084 4.156557 8.493018 5.033090 47 H 2.700462 4.527340 4.398592 9.380586 5.563009 48 H 3.426835 5.714412 5.382095 10.168016 6.486026 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006718 9.053887 9.029218 7.937269 6.724694 27 C 8.714698 9.636469 9.416523 8.208722 7.112205 28 C 10.091512 11.018847 10.782768 9.556899 8.479013 29 C 10.813081 11.837583 11.731427 10.566283 9.411070 30 C 10.258623 11.376337 11.430811 10.364256 9.128772 31 C 8.899551 10.035876 10.144045 9.126356 7.864621 32 H 8.766231 9.322848 9.097501 8.272154 7.647470 33 H 8.957873 10.007934 10.220201 9.410086 8.289041 34 H 5.171739 6.047484 5.879180 4.757099 3.587609 35 H 6.790268 8.055138 8.380814 7.520633 6.149031 36 H 2.920028 4.238647 5.259847 5.269688 4.275324 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387270 2.139818 1.079924 41 H 8.304938 9.114513 8.760840 7.496318 6.497346 42 H 11.888733 12.904880 12.773583 11.589038 10.452538 43 H 10.959298 12.127317 12.268064 11.252490 9.987174 44 H 6.678114 7.855375 8.218786 7.485598 6.241782 45 H 5.251060 6.310035 6.565201 5.828766 4.665923 46 H 6.391707 7.365637 7.231945 6.067403 4.845299 47 H 6.770587 7.910646 8.043890 7.063536 5.760944 48 H 7.795474 8.883887 8.868138 7.746138 6.474180 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384856 1.379956 32 H 5.219401 5.217189 5.837697 6.421906 6.417049 33 H 3.299358 4.156649 4.572562 4.310214 3.475510 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936448 4.873791 4.939440 4.025439 36 H 7.237583 8.269568 9.538231 9.933410 9.099128 37 H 8.289501 9.135560 10.493396 11.097885 10.419952 38 H 10.022310 10.652034 12.034722 12.820193 12.310164 39 H 8.176300 8.266923 9.568605 10.673203 10.610435 40 H 5.921114 6.188411 7.535824 8.523253 8.337657 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875983 4.168978 5.145565 5.204563 4.236079 45 H 3.446106 4.434941 5.672225 6.126194 5.453391 46 H 3.356477 3.618671 4.725457 5.487670 5.321951 47 H 3.999977 4.622964 5.535495 5.919131 5.450318 48 H 2.664986 3.048439 3.806709 4.220466 3.951929 31 32 33 34 35 31 C 0.000000 32 H 5.842007 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252824 5.157684 0.000000 35 H 2.790453 7.032578 4.431214 3.528522 0.000000 36 H 7.750782 9.266407 8.091040 5.310263 5.194021 37 H 9.043789 9.166890 9.002293 5.702557 6.803439 38 H 10.955895 10.101550 10.795746 7.067895 8.924627 39 H 9.443342 8.329763 9.800542 5.026527 8.055901 40 H 7.130452 7.186705 7.784779 2.795188 5.600139 41 H 3.357011 5.088608 4.841921 3.145997 4.416492 42 H 3.376704 7.120404 5.082412 6.901674 5.937984 43 H 2.127786 7.110568 3.742439 6.533516 4.513870 44 H 2.948583 5.147012 2.581323 3.520627 2.464779 45 H 4.132132 4.646103 3.732570 2.361633 3.245273 46 H 4.347500 7.416419 6.336812 2.607523 3.053048 47 H 4.501467 8.586354 6.693997 3.903177 2.518048 48 H 3.199101 7.636114 5.733032 3.698609 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281167 4.940367 4.283844 0.000000 40 H 4.740897 4.280256 4.940613 2.472530 0.000000 41 H 8.198208 8.838697 10.154473 7.450113 5.522677 42 H 10.988247 12.176646 13.891995 11.657950 9.545085 43 H 9.585847 11.034334 13.026399 11.553250 9.242467 44 H 5.546342 6.652811 8.645528 8.045802 5.849799 45 H 4.817974 5.401876 7.141776 6.379187 4.346136 46 H 5.810461 6.836015 8.392495 6.285622 3.953933 47 H 5.427321 6.972958 8.846552 7.466394 5.083471 48 H 6.717022 8.086102 9.876459 7.999765 5.623576 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625738 6.213788 4.689133 0.000000 45 H 4.473068 7.183198 6.118079 1.769820 0.000000 46 H 3.387627 6.440849 6.183992 4.647811 4.310885 47 H 4.739941 6.824275 6.074690 4.784554 4.893271 48 H 3.332814 5.111110 4.706329 4.428244 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114826487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716800644 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000015 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000007 -0.000020 0.000021 Rot= 1.000000 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 -0.000001632 -0.000001694 2 9 -0.000000018 -0.000000644 -0.000000607 3 9 0.000002332 0.000001709 0.000001075 4 8 0.000000511 0.000000807 0.000000035 5 7 -0.000000614 0.000000283 0.000000762 6 7 -0.000001175 0.000000956 0.000001524 7 7 -0.000001271 0.000000924 0.000001693 8 7 0.000000077 -0.000000504 -0.000000692 9 7 -0.000001260 0.000000549 0.000000814 10 6 -0.000001215 0.000001285 0.000001749 11 6 -0.000001575 0.000000653 0.000000933 12 6 -0.000000671 -0.000000024 -0.000000009 13 6 0.000000619 0.000000182 0.000000102 14 6 0.000000588 -0.000001045 -0.000000860 15 6 0.000001778 -0.000000455 -0.000000842 16 6 -0.000000223 -0.000000684 -0.000000928 17 6 -0.000000842 -0.000001548 -0.000001254 18 6 -0.000000451 -0.000000825 -0.000000895 19 6 -0.000000927 0.000000012 0.000000893 20 6 -0.000000737 -0.000000583 -0.000000257 21 6 -0.000001359 -0.000000890 -0.000000585 22 6 -0.000001537 -0.000000637 -0.000000168 23 6 -0.000001031 0.000000023 0.000000399 24 6 -0.000000117 0.000000263 0.000000202 25 6 -0.000000073 -0.000000055 -0.000000192 26 6 0.000000709 0.000000365 0.000000225 27 6 0.000001530 0.000000846 0.000000457 28 6 0.000001978 0.000001155 0.000000620 29 6 0.000001564 0.000000826 0.000000281 30 6 0.000001167 0.000000247 -0.000000271 31 6 0.000000708 0.000000038 -0.000000128 32 1 -0.000001710 0.000001674 0.000002359 33 1 -0.000001100 0.000000174 0.000000514 34 1 0.000000330 0.000000183 0.000000510 35 1 0.000000276 -0.000000815 -0.000001194 36 1 -0.000001092 -0.000001954 -0.000001751 37 1 -0.000001677 -0.000001392 -0.000000988 38 1 -0.000001949 -0.000000909 -0.000000403 39 1 0.000000073 0.000000775 0.000000816 40 1 0.000000318 0.000000295 0.000000183 41 1 0.000001479 0.000001247 0.000000811 42 1 0.000002073 0.000001003 0.000000474 43 1 0.000000993 -0.000000092 -0.000000377 44 1 -0.000000820 -0.000000593 -0.000000322 45 1 -0.000001035 -0.000000165 0.000000166 46 1 0.000001704 0.000000007 -0.000000709 47 1 0.000001863 -0.000000808 -0.000001544 48 1 0.000002022 -0.000000227 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000001001 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 0.000000069 Search for a local minimum. Step number 159 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 DE= -1.17D-09 DEPred=-1.15D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00370 0.00467 0.00661 0.00759 Eigenvalues --- 0.00823 0.00987 0.01213 0.01553 0.01601 Eigenvalues --- 0.01644 0.01774 0.01902 0.01994 0.02085 Eigenvalues --- 0.02091 0.02120 0.02151 0.02164 0.02203 Eigenvalues --- 0.02229 0.02233 0.02287 0.02312 0.02341 Eigenvalues --- 0.02379 0.02420 0.02491 0.02705 0.02876 Eigenvalues --- 0.02946 0.03466 0.04037 0.04574 0.04640 Eigenvalues --- 0.04968 0.05124 0.05252 0.05526 0.05585 Eigenvalues --- 0.05644 0.05863 0.06067 0.06593 0.06744 Eigenvalues --- 0.07927 0.08292 0.08921 0.09865 0.11953 Eigenvalues --- 0.12843 0.13240 0.13944 0.14071 0.14220 Eigenvalues --- 0.14622 0.15176 0.15278 0.15512 0.15690 Eigenvalues --- 0.15800 0.15866 0.15958 0.16457 0.16555 Eigenvalues --- 0.18167 0.18968 0.19764 0.19781 0.20272 Eigenvalues --- 0.21419 0.21764 0.22062 0.22397 0.22639 Eigenvalues --- 0.22930 0.23539 0.23830 0.24141 0.24732 Eigenvalues --- 0.24885 0.25074 0.25871 0.26850 0.27320 Eigenvalues --- 0.28466 0.28697 0.30338 0.30749 0.32275 Eigenvalues --- 0.33219 0.35021 0.35475 0.36570 0.36813 Eigenvalues --- 0.37115 0.38021 0.38315 0.40677 0.41523 Eigenvalues --- 0.42317 0.42970 0.44687 0.45167 0.45604 Eigenvalues --- 0.45991 0.46635 0.46766 0.47523 0.47902 Eigenvalues --- 0.48174 0.48661 0.49111 0.49575 0.49747 Eigenvalues --- 0.50061 0.50819 0.51073 0.52360 0.53347 Eigenvalues --- 0.54467 0.54598 0.57117 0.57941 0.58601 Eigenvalues --- 0.59588 0.60326 0.62089 0.62731 0.62949 Eigenvalues --- 0.64064 0.64759 0.66967 0.67321 0.73013 Eigenvalues --- 0.73167 0.75680 1.34117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.28682421D-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= 2.21278151D-03 Quartic linear search produced a step of -0.01106. Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95114 0.00000 -0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 -0.00000 0.00000 0.00000 1.56068 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.632863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905001 8.064250 6.675676 2 9 0 -1.752085 11.004201 3.035855 3 9 0 2.296313 9.258789 -0.100033 4 8 0 1.182298 8.323104 4.443766 5 7 0 1.088874 11.261548 5.002158 6 7 0 2.345385 11.047026 5.440341 7 7 0 2.230180 12.965971 4.247759 8 7 0 -0.469176 7.321269 6.504810 9 7 0 3.560774 4.031870 12.060184 10 6 0 2.985823 12.095760 4.963096 11 6 0 1.043369 12.403344 4.290509 12 6 0 0.041209 10.303143 5.229384 13 6 0 0.060702 9.131443 4.219258 14 6 0 -1.251241 8.299385 4.378403 15 6 0 -1.236367 7.070978 3.468121 16 6 0 -1.416649 7.872525 5.805722 17 6 0 -2.172767 7.350921 8.051040 18 6 0 -0.872587 7.022495 7.785896 19 6 0 2.813050 4.542579 11.337331 20 6 0 0.073905 6.393683 8.712180 21 6 0 -0.174363 6.353314 10.086973 22 6 0 0.717539 5.746431 10.949452 23 6 0 1.888254 5.170115 10.448215 24 6 0 2.150200 5.213596 9.076947 25 6 0 1.249507 5.820110 8.221399 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207092 9.216999 1.972980 28 6 0 1.289287 9.684020 0.674068 29 6 0 0.369477 10.570376 0.144972 30 6 0 -0.666695 11.007046 0.957912 31 6 0 -0.744667 10.537905 2.253330 32 1 0 4.037242 12.242220 5.144320 33 1 0 0.133760 12.770100 3.844099 34 1 0 1.064420 7.914940 5.314799 35 1 0 -2.087819 8.945207 4.109637 36 1 0 -2.732579 7.191847 8.956068 37 1 0 -1.064064 6.817160 10.490090 38 1 0 0.522152 5.721136 12.011689 39 1 0 3.056759 4.769700 8.691772 40 1 0 1.444452 5.849707 7.159629 41 1 0 1.945715 8.532842 2.358651 42 1 0 0.472460 10.911538 -0.874150 43 1 0 -1.409207 11.707137 0.604465 44 1 0 -0.910992 10.826164 5.183065 45 1 0 0.174140 9.901054 6.231360 46 1 0 -0.369856 6.454997 3.699072 47 1 0 -2.138623 6.477998 3.608781 48 1 0 -1.178040 7.372885 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818799 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664165 4.216764 4.771022 0.000000 5 N 5.382788 3.464624 5.612603 2.992488 0.000000 6 N 6.163566 4.751068 5.822023 3.125009 1.347904 7 N 7.502782 4.601704 5.714094 4.763684 2.185579 8 N 2.552343 5.219530 7.417943 2.824703 4.495696 9 N 9.330555 12.580874 13.296257 9.059893 10.401648 10 C 7.340832 5.230061 5.844580 4.213709 2.072644 11 C 6.332960 3.368429 5.543912 4.085480 1.346184 12 C 3.972978 2.918725 5.880379 2.416575 1.437975 13 C 3.996033 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749579 3.990372 5.477049 2.893034 5.031987 16 C 1.734580 4.194291 7.112367 2.968581 4.290552 17 C 1.713660 6.218964 9.489607 5.021358 5.935233 18 C 2.539399 6.260223 8.788107 4.133276 5.437472 19 C 8.174918 11.467672 12.382365 8.029505 9.394240 20 C 3.976433 7.537359 9.529062 4.813580 6.204074 21 C 4.692614 8.592917 10.877551 6.129142 7.179267 22 C 6.063022 9.816731 11.701295 7.012788 8.119404 23 C 6.751545 10.110970 11.320306 6.818587 8.210001 24 C 6.280715 9.233294 10.030050 5.663236 7.369399 25 C 4.968436 7.923019 9.064577 4.532109 6.324442 26 C 5.196108 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342122 2.627632 3.656511 28 C 7.499000 4.070732 1.339461 4.009260 4.610979 29 C 7.723533 3.611985 2.343712 4.918388 4.958579 30 C 6.809030 2.344339 3.599315 4.772159 4.416188 31 C 5.508463 1.358186 4.052408 3.662861 3.382541 32 H 8.245921 6.284474 6.279725 4.899076 3.110434 33 H 6.276697 2.707040 5.706323 4.608124 2.128161 34 H 4.198878 4.761283 5.713484 0.969119 3.361269 35 H 2.833449 2.346312 6.086071 3.345492 4.031551 36 H 2.447652 7.109454 10.562906 6.080039 6.841007 37 H 4.415205 8.577313 11.375605 6.623597 7.382758 38 H 6.760813 10.660606 12.741917 8.029912 8.952702 39 H 7.103610 9.694503 9.900810 5.846866 7.722041 40 H 4.904707 7.334315 8.065371 3.682707 5.836878 41 H 6.510432 4.498882 2.587479 2.230359 3.894630 42 H 8.747238 4.499481 2.580169 5.956852 5.918908 43 H 7.236549 2.554084 4.496844 5.736533 5.077269 44 H 3.719157 2.312930 6.376096 3.345704 2.054689 45 H 3.612807 3.890826 6.708402 2.588783 2.049054 46 H 4.228099 4.800591 5.422445 2.540389 5.189302 47 H 3.536859 4.578665 6.415353 3.889747 5.936378 48 H 4.640889 3.726990 4.690211 3.248679 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651576 0.000000 9 N 9.721723 11.942472 7.610705 0.000000 10 C 1.318245 1.356455 6.091771 10.757581 0.000000 11 C 2.203851 1.314115 5.746164 11.695587 2.078488 12 C 2.430450 3.584108 3.283105 9.918470 3.457620 13 C 3.221843 4.405797 2.963317 9.986805 4.230462 14 C 4.648974 5.823606 2.467781 10.018829 5.719008 15 C 5.703293 6.883003 3.142087 10.299140 6.731291 16 C 4.935976 6.455215 1.300119 8.868126 6.158531 17 C 6.394579 8.085771 2.300854 7.743567 7.658979 18 C 5.661609 7.580929 1.375931 6.846026 6.970908 19 C 8.792100 11.025212 6.468955 1.158634 9.884901 20 C 6.125206 8.232590 2.455165 5.380107 7.419473 21 C 7.069034 9.143603 3.722330 4.820157 8.319650 22 C 7.816424 9.966069 4.862432 3.501061 9.016405 23 C 7.734717 9.966842 5.073005 2.586768 8.902570 24 C 6.876911 9.133825 4.233120 3.505125 8.061403 25 C 6.021286 8.234978 2.855526 4.824524 7.281149 26 C 3.702397 4.172076 4.422301 11.350020 4.319114 27 C 4.082561 4.502901 5.190487 11.583483 4.515745 28 C 5.068579 4.942444 6.532407 12.913176 5.204853 29 C 5.672067 5.102348 7.190798 13.960971 5.690904 30 C 5.400592 4.801287 6.662736 13.776249 5.528805 31 C 4.468184 4.327004 5.338327 12.531549 4.866858 32 H 2.092486 2.143154 6.809882 10.745513 1.076927 33 H 3.226183 2.143895 6.093659 12.474179 3.137061 34 H 3.386235 5.292493 2.029899 8.173753 4.614623 35 H 5.083474 5.901756 3.315726 10.920563 6.032928 36 H 7.280691 8.951964 3.338923 7.695927 8.525979 37 H 7.417281 9.360909 4.060846 5.622469 8.649443 38 H 8.652854 10.755631 5.819697 3.476952 9.817748 39 H 7.105116 9.360093 4.870886 3.484914 8.220658 40 H 5.547950 7.729008 2.501251 5.639042 6.798071 41 H 3.997208 4.827243 4.948762 10.816049 4.534242 42 H 6.587792 5.791737 8.259889 14.972125 6.464737 43 H 6.157792 5.301263 7.411719 14.657556 6.202015 44 H 3.273982 3.914145 3.771803 10.651474 4.104319 45 H 2.579393 4.189951 2.672811 8.938221 3.785604 46 H 5.611709 7.032355 2.938104 9.551418 6.684052 47 H 6.658600 7.847835 3.447484 10.482981 7.723560 48 H 5.917150 6.798896 4.142326 11.246174 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506852 1.498936 2.477774 17 C 7.071924 4.645326 4.779247 3.903468 4.685976 18 C 6.696428 4.258337 4.247305 3.658529 4.333344 19 C 10.704255 8.841619 8.905058 8.891497 9.204077 20 C 7.523766 5.235916 5.261354 4.916232 5.447541 21 C 8.466683 6.264486 6.496409 6.126551 6.741817 22 C 9.421368 7.344401 7.562093 7.319314 7.844902 23 C 9.536812 7.549554 7.604734 7.516075 7.880245 24 C 8.707900 6.719753 6.581236 6.570252 6.810113 25 C 7.670291 5.523561 5.328726 5.212405 5.507985 26 C 3.259594 2.525762 1.516947 2.515472 3.006572 27 C 3.943417 3.625350 2.523350 3.559702 3.579294 28 C 4.531429 4.763604 3.792511 4.700382 4.584064 29 C 4.582509 5.102002 4.331937 5.070115 5.086043 30 C 3.997520 4.386579 3.831889 4.401463 4.703011 31 C 3.290446 3.087007 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132791 6.640830 7.573793 33 H 1.077581 2.830805 3.658675 4.710733 5.873551 34 H 4.603844 2.599571 1.920296 2.527236 3.068568 35 H 4.668593 2.762351 2.159361 1.090497 2.156212 36 H 7.948894 5.591265 5.831108 4.937208 5.689536 37 H 8.607062 6.406929 6.778225 6.291641 7.028667 38 H 10.224489 8.199132 8.518516 8.249809 8.826496 39 H 9.038660 7.190318 6.928531 7.044338 7.142362 40 H 7.165394 5.052528 4.618478 4.582893 4.722873 41 H 4.418947 3.873270 2.715411 3.788723 3.673365 42 H 5.406027 6.148923 5.411200 6.114229 6.043617 43 H 4.481825 5.046264 4.675635 5.087272 5.452006 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022228 2.496052 3.710363 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193557 5.732097 10.294078 6.750918 27 C 4.835446 7.200591 6.552168 10.588691 7.394055 28 C 6.077621 8.476373 7.895284 11.935721 8.770103 29 C 6.520179 8.906953 8.515510 12.945048 9.535679 30 C 5.821419 8.120836 7.908249 12.713390 9.053192 31 C 4.491693 6.768293 6.556201 11.450780 7.717602 32 H 7.019730 8.422473 7.637400 9.956731 7.914736 33 H 5.498907 7.237812 7.041695 11.446363 8.022499 34 H 2.529527 4.276040 3.264165 7.120493 3.851953 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756429 4.016533 2.671388 4.586375 2.141197 41 H 4.860433 7.124755 6.299124 9.863628 6.960388 42 H 7.577930 9.966657 9.588024 13.970049 10.605073 43 H 6.461996 8.660897 8.591088 13.577657 9.806501 44 H 3.060617 4.679175 4.609132 9.551278 5.750788 45 H 2.612796 3.914382 3.434868 7.857992 4.297228 46 H 2.746477 4.795080 4.156552 8.493010 5.033084 47 H 2.700464 4.527342 4.398593 9.380586 5.563009 48 H 3.426835 5.714412 5.382093 10.168009 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006720 9.053887 9.029216 7.937263 6.724689 27 C 8.714700 9.636470 9.416521 8.208717 7.112201 28 C 10.091514 11.018848 10.782767 9.556895 8.479009 29 C 10.813082 11.837583 11.731425 10.566278 9.411066 30 C 10.258624 11.376337 11.430809 10.364251 9.128767 31 C 8.899551 10.035877 10.144043 9.126351 7.864616 32 H 8.766222 9.322835 9.097479 8.272124 7.647443 33 H 8.957877 10.007935 10.220195 9.410073 8.289030 34 H 5.171741 6.047485 5.879178 4.757093 3.587603 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920027 4.238647 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114514 8.760839 7.496313 6.497341 42 H 11.888734 12.904881 12.773581 11.589033 10.452534 43 H 10.959298 12.127317 12.268062 11.252485 9.987169 44 H 6.678122 7.855382 8.218788 7.485595 6.241779 45 H 5.251063 6.310037 6.565199 5.828760 4.665916 46 H 6.391700 7.365630 7.231937 6.067396 4.845292 47 H 6.770586 7.910645 8.043890 7.063537 5.760945 48 H 7.795470 8.883882 8.868132 7.746131 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219406 5.217194 5.837706 6.421920 6.417062 33 H 3.299353 4.156640 4.572552 4.310208 3.475509 34 H 3.183460 3.589355 4.971579 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237583 8.269569 9.538231 9.933409 9.099127 37 H 8.289505 9.135564 10.493399 11.097889 10.419955 38 H 10.022312 10.652037 12.034725 12.820195 12.310166 39 H 8.176293 8.266916 9.568598 10.673196 10.610428 40 H 5.921105 6.188403 7.535817 8.523245 8.337649 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356481 3.618676 4.725462 5.487675 5.321957 47 H 3.999976 4.622962 5.535493 5.919129 5.450317 48 H 2.664986 3.048435 3.806706 4.220466 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842017 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252817 5.157680 0.000000 35 H 2.790452 7.032583 4.431222 3.528523 0.000000 36 H 7.750781 9.266400 8.091047 5.310264 5.194024 37 H 9.043792 9.166889 9.002304 5.702561 6.803444 38 H 10.955897 10.101542 10.795752 7.067897 8.924630 39 H 9.443335 8.329725 9.800523 5.026520 8.055899 40 H 7.130443 7.186672 7.784761 2.795177 5.600136 41 H 3.357011 5.088608 4.841910 3.145997 4.416490 42 H 3.376704 7.120419 5.082405 6.901674 5.937981 43 H 2.127786 7.110584 3.742441 6.533516 4.513867 44 H 2.948577 5.147012 2.581322 3.520629 2.464786 45 H 4.132131 4.646103 3.732569 2.361637 3.245275 46 H 4.347504 7.416414 6.336812 2.607519 3.053049 47 H 4.501467 8.586352 6.694001 3.903176 2.518047 48 H 3.199104 7.636111 5.733034 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838701 10.154475 7.450106 5.522669 42 H 10.988247 12.176649 13.891997 11.657943 9.545078 43 H 9.585846 11.034337 13.026401 11.553243 9.242459 44 H 5.546349 6.652823 8.645537 8.045796 5.849791 45 H 4.817972 5.401882 7.141781 6.379178 4.346123 46 H 5.810457 6.836008 8.392487 6.285616 3.953928 47 H 5.427323 6.972956 8.846549 7.466396 5.083474 48 H 6.717022 8.086099 9.876454 7.999758 5.623569 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689127 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387630 6.440855 6.183997 4.647813 4.310883 47 H 4.739939 6.824273 6.074690 4.784558 4.893271 48 H 3.332807 5.111110 4.706334 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115959241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717933398 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000010 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000426 -0.000001607 -0.000001741 2 9 -0.000000000 -0.000000554 -0.000000642 3 9 0.000002405 0.000001719 0.000001085 4 8 0.000000580 0.000000483 0.000000506 5 7 -0.000000878 0.000000164 0.000000941 6 7 -0.000001313 0.000001046 0.000001191 7 7 -0.000001020 0.000001097 0.000001665 8 7 -0.000000143 -0.000000415 -0.000000607 9 7 -0.000001228 0.000000467 0.000000920 10 6 -0.000001440 0.000001262 0.000001862 11 6 -0.000001364 0.000000331 0.000001000 12 6 -0.000000558 0.000000028 0.000000177 13 6 0.000000413 0.000000101 -0.000000019 14 6 0.000000595 -0.000000713 -0.000000782 15 6 0.000001671 -0.000000435 -0.000000961 16 6 0.000000306 -0.000000911 -0.000000890 17 6 -0.000000738 -0.000001493 -0.000001368 18 6 -0.000000330 -0.000000956 -0.000000908 19 6 -0.000001048 0.000000209 0.000000663 20 6 -0.000000654 -0.000000628 -0.000000408 21 6 -0.000001247 -0.000000923 -0.000000590 22 6 -0.000001561 -0.000000584 -0.000000237 23 6 -0.000000953 -0.000000049 0.000000319 24 6 -0.000000268 0.000000273 0.000000307 25 6 -0.000000218 0.000000032 -0.000000007 26 6 0.000000824 0.000000253 0.000000077 27 6 0.000001438 0.000000904 0.000000556 28 6 0.000001827 0.000001160 0.000000642 29 6 0.000001678 0.000000803 0.000000344 30 6 0.000001122 0.000000210 -0.000000135 31 6 0.000000734 0.000000034 -0.000000308 32 1 -0.000001563 0.000001723 0.000002364 33 1 -0.000001272 0.000000240 0.000000444 34 1 0.000000373 0.000000405 0.000000130 35 1 0.000000423 -0.000000859 -0.000001132 36 1 -0.000001159 -0.000001924 -0.000001657 37 1 -0.000001690 -0.000001380 -0.000000945 38 1 -0.000001949 -0.000000889 -0.000000325 39 1 0.000000110 0.000000718 0.000000773 40 1 0.000000365 0.000000234 0.000000169 41 1 0.000001507 0.000001209 0.000000795 42 1 0.000002045 0.000001017 0.000000418 43 1 0.000000937 -0.000000041 -0.000000394 44 1 -0.000000927 -0.000000488 -0.000000269 45 1 -0.000001026 -0.000000205 0.000000094 46 1 0.000001776 -0.000000021 -0.000000665 47 1 0.000001830 -0.000000833 -0.000001515 48 1 0.000002017 -0.000000215 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000049 Search for a local minimum. Step number 160 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 64 65 67 69 70 71 72 73 74 76 77 79 80 81 82 83 84 85 86 87 88 89 90 93 94 95 96 98 99 100 101 102 103 104 105 107 108 109 110 111 112 113 114 115 116 117 118 120 122 123 124 125 126 127 128 129 131 132 133 134 135 136 137 139 140 141 142 143 144 146 147 149 150 151 153 154 155 156 157 158 159 160 DE= 3.64D-12 DEPred=-5.63D-12 R=-6.46D-01 Trust test=-6.46D-01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00055 0.00112 0.00253 0.00359 0.00417 Eigenvalues --- 0.00639 0.00792 0.00863 0.01069 0.01236 Eigenvalues --- 0.01442 0.01606 0.01761 0.01822 0.01843 Eigenvalues --- 0.01977 0.02016 0.02110 0.02124 0.02149 Eigenvalues --- 0.02171 0.02179 0.02216 0.02261 0.02285 Eigenvalues --- 0.02324 0.02333 0.02340 0.02453 0.02637 Eigenvalues --- 0.02763 0.02874 0.03348 0.03527 0.03690 Eigenvalues --- 0.04572 0.04663 0.04925 0.05344 0.05443 Eigenvalues --- 0.05488 0.05588 0.05689 0.05712 0.06883 Eigenvalues --- 0.07601 0.07970 0.08194 0.09139 0.11516 Eigenvalues --- 0.12146 0.12435 0.13372 0.13634 0.14010 Eigenvalues --- 0.14640 0.14906 0.15049 0.15100 0.15436 Eigenvalues --- 0.15625 0.15780 0.15935 0.16103 0.16665 Eigenvalues --- 0.17524 0.17876 0.18846 0.19087 0.19924 Eigenvalues --- 0.20051 0.21392 0.21804 0.21995 0.22226 Eigenvalues --- 0.22496 0.22771 0.23313 0.23500 0.24080 Eigenvalues --- 0.24251 0.24583 0.24971 0.25382 0.26830 Eigenvalues --- 0.27194 0.27254 0.29598 0.30167 0.30658 Eigenvalues --- 0.31120 0.32608 0.33789 0.34558 0.35316 Eigenvalues --- 0.36077 0.36532 0.37444 0.39560 0.40470 Eigenvalues --- 0.41443 0.42689 0.43175 0.44541 0.44734 Eigenvalues --- 0.45736 0.45934 0.46344 0.46551 0.46942 Eigenvalues --- 0.47770 0.48491 0.49044 0.49493 0.49528 Eigenvalues --- 0.50028 0.50671 0.51323 0.51909 0.52584 Eigenvalues --- 0.54288 0.55704 0.58760 0.58777 0.59492 Eigenvalues --- 0.60063 0.60549 0.61423 0.62069 0.63248 Eigenvalues --- 0.64279 0.64787 0.65709 0.67451 0.73035 Eigenvalues --- 0.75816 0.77721 1.33028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.41155912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.49453709D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 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3.13457 D102 -0.01706 0.00000 0.00000 -0.00000 -0.00000 -0.01707 D103 -0.00496 -0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12659 D105 0.03258 -0.00000 0.00000 0.00000 0.00000 0.03259 D106 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 -0.00000 3.11708 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.263186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905004 8.064244 6.675667 2 9 0 -1.752087 11.004204 3.035869 3 9 0 2.296309 9.258815 -0.100035 4 8 0 1.182294 8.323098 4.443757 5 7 0 1.088878 11.261529 5.002168 6 7 0 2.345387 11.046996 5.440351 7 7 0 2.230197 12.965944 4.247772 8 7 0 -0.469183 7.321256 6.504800 9 7 0 3.560783 4.031919 12.060204 10 6 0 2.985833 12.095727 4.963110 11 6 0 1.043381 12.403326 4.290523 12 6 0 0.041206 10.303129 5.229386 13 6 0 0.060697 9.131436 4.219255 14 6 0 -1.251246 8.299374 4.378393 15 6 0 -1.236364 7.070972 3.468102 16 6 0 -1.416656 7.872510 5.805711 17 6 0 -2.172772 7.350918 8.051032 18 6 0 -0.872591 7.022492 7.785891 19 6 0 2.813060 4.542613 11.337338 20 6 0 0.073904 6.393685 8.712177 21 6 0 -0.174359 6.353331 10.086971 22 6 0 0.717546 5.746456 10.949454 23 6 0 1.888258 5.170134 10.448218 24 6 0 2.150198 5.213598 9.076947 25 6 0 1.249502 5.820103 8.221397 26 6 0 0.169075 9.642185 2.794994 27 6 0 1.207086 9.217006 1.972976 28 6 0 1.289281 9.684036 0.674068 29 6 0 0.369470 10.570394 0.144980 30 6 0 -0.666700 11.007059 0.957922 31 6 0 -0.744672 10.537911 2.253337 32 1 0 4.037251 12.242180 5.144335 33 1 0 0.133774 12.770090 3.844114 34 1 0 1.064420 7.914938 5.314790 35 1 0 -2.087823 8.945196 4.109626 36 1 0 -2.732584 7.191849 8.956060 37 1 0 -1.064057 6.817181 10.490087 38 1 0 0.522165 5.721173 12.011692 39 1 0 3.056755 4.769696 8.691774 40 1 0 1.444442 5.849687 7.159626 41 1 0 1.945709 8.532848 2.358643 42 1 0 0.472452 10.911566 -0.874139 43 1 0 -1.409213 11.707151 0.604479 44 1 0 -0.910991 10.826154 5.183074 45 1 0 0.174134 9.901032 6.231358 46 1 0 -0.369848 6.455000 3.699048 47 1 0 -2.138614 6.477983 3.608761 48 1 0 -1.178045 7.372888 2.423899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818788 0.000000 3 F 8.625010 5.410156 0.000000 4 O 4.664165 4.216761 4.771020 0.000000 5 N 5.382780 3.464626 5.612595 2.992478 0.000000 6 N 6.163556 4.751069 5.822016 3.124997 1.347903 7 N 7.502775 4.601708 5.714071 4.763668 2.185579 8 N 2.552343 5.219525 7.417946 2.824706 4.495688 9 N 9.330557 12.580857 13.296267 9.059894 10.401607 10 C 7.340823 5.230064 5.844566 4.213694 2.072644 11 C 6.332953 3.368433 5.543896 4.085467 1.346184 12 C 3.972970 2.918720 5.880375 2.416572 1.437976 13 C 3.996028 2.862490 4.865229 1.400640 2.491466 14 C 2.840364 3.060934 5.793271 2.434533 3.826177 15 C 3.749589 3.990377 5.477047 2.893031 5.031985 16 C 1.734580 4.194288 7.112368 2.968584 4.290551 17 C 1.713659 6.218950 9.489607 5.021358 5.935217 18 C 2.539399 6.260212 8.788111 4.133278 5.437454 19 C 8.174921 11.467656 12.382370 8.029504 9.394201 20 C 3.976435 7.537347 9.529068 4.813582 6.204050 21 C 4.692616 8.592898 10.877552 6.129140 7.179234 22 C 6.063024 9.816712 11.701297 7.012786 8.119367 23 C 6.751546 10.110955 11.320312 6.818587 8.209967 24 C 6.280716 9.233286 10.030061 5.663240 7.369375 25 C 4.968437 7.923013 9.064589 4.532115 6.324424 26 C 5.196103 2.367272 3.612934 2.342013 2.887893 27 C 6.352436 3.616700 2.342121 2.627631 3.656508 28 C 7.498996 4.070733 1.339461 4.009258 4.610975 29 C 7.723526 3.611985 2.343712 4.918385 4.958578 30 C 6.809021 2.344341 3.599314 4.772156 4.416190 31 C 5.508454 1.358187 4.052408 3.662859 3.382543 32 H 8.245910 6.284477 6.279710 4.899060 3.110433 33 H 6.276691 2.707044 5.706305 4.608113 2.128161 34 H 4.198882 4.761277 5.713483 0.969117 3.361250 35 H 2.833448 2.346314 6.086068 3.345492 4.031557 36 H 2.447650 7.109436 10.562905 6.080039 6.840988 37 H 4.415207 8.577290 11.375601 6.623593 7.382723 38 H 6.760816 10.660584 12.741916 8.029908 8.952661 39 H 7.103612 9.694499 9.900827 5.846873 7.722022 40 H 4.904708 7.334317 8.065389 3.682720 5.836872 41 H 6.510431 4.498882 2.587478 2.230358 3.894623 42 H 8.747229 4.499479 2.580171 5.956850 5.918905 43 H 7.236538 2.554086 4.496842 5.736530 5.077273 44 H 3.719149 2.312928 6.376093 3.345703 2.054691 45 H 3.612796 3.890819 6.708398 2.588780 2.049053 46 H 4.228114 4.800589 5.422435 2.540379 5.189289 47 H 3.536876 4.578678 6.415352 3.889743 5.936379 48 H 4.640893 3.726994 4.690213 3.248681 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789154 6.651566 0.000000 9 N 9.721674 11.942418 7.610707 0.000000 10 C 1.318245 1.356456 6.091759 10.757523 0.000000 11 C 2.203850 1.314116 5.746156 11.695542 2.078488 12 C 2.430451 3.584108 3.283100 9.918446 3.457621 13 C 3.221840 4.405791 2.963316 9.986798 4.230457 14 C 4.648972 5.823606 2.467781 10.018832 5.719006 15 C 5.703286 6.882996 3.142093 10.299159 6.731283 16 C 4.935971 6.455213 1.300120 8.868129 6.158527 17 C 6.394560 8.085755 2.300854 7.743569 7.658961 18 C 5.661587 7.580910 1.375933 6.846027 6.970886 19 C 8.792052 11.025162 6.468957 1.158634 9.884846 20 C 6.125176 8.232564 2.455166 5.380107 7.419443 21 C 7.068995 9.143565 3.722331 4.820154 8.319609 22 C 7.816380 9.966025 4.862434 3.501057 9.016356 23 C 7.734676 9.966800 5.073007 2.586769 8.902524 24 C 6.876879 9.133795 4.233121 3.505130 8.061368 25 C 6.021261 8.234956 2.855528 4.824527 7.281122 26 C 3.702396 4.172069 4.422301 11.350017 4.319111 27 C 4.082558 4.502886 5.190489 11.583487 4.515736 28 C 5.068576 4.942428 6.532409 12.913180 5.204846 29 C 5.672068 5.102340 7.190797 13.960971 5.690903 30 C 5.400595 4.801287 6.662734 13.776242 5.528809 31 C 4.468186 4.327003 5.338324 12.531540 4.866860 32 H 2.092485 2.143153 6.809868 10.745447 1.076926 33 H 3.226183 2.143895 6.093653 12.474139 3.137062 34 H 3.386211 5.292469 2.029907 8.173755 4.614597 35 H 5.083477 5.901762 3.315726 10.920564 6.032932 36 H 7.280670 8.951946 3.338923 7.695930 8.525958 37 H 7.417241 9.360870 4.060847 5.622464 8.649401 38 H 8.652806 10.755581 5.819698 3.476943 9.817694 39 H 7.105089 9.360066 4.870888 3.484921 8.220627 40 H 5.547939 7.728998 2.501253 5.639046 6.798058 41 H 3.997200 4.827224 4.948766 10.816058 4.534227 42 H 6.587792 5.791728 8.259888 14.972126 6.464735 43 H 6.157798 5.301268 7.411716 14.657547 6.202022 44 H 3.273982 3.914148 3.771799 10.651446 4.104320 45 H 2.579392 4.189952 2.672802 8.938194 3.785604 46 H 5.611690 7.032334 2.938114 9.551445 6.684030 47 H 6.658593 7.847833 3.447485 10.482998 7.723553 48 H 5.917146 6.798890 4.142331 11.246197 6.789012 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417018 1.547129 0.000000 14 C 4.702707 2.531730 1.561680 0.000000 15 C 5.857270 3.896299 2.547962 1.528994 0.000000 16 C 5.373627 2.892304 2.506852 1.498936 2.477778 17 C 7.071909 4.645313 4.779240 3.903467 4.685987 18 C 6.696411 4.258324 4.247300 3.658530 4.333357 19 C 10.704214 8.841595 8.905050 8.891499 9.204092 20 C 7.523742 5.235901 5.261349 4.916233 5.447553 21 C 8.466649 6.264464 6.496400 6.126551 6.741831 22 C 9.421329 7.344377 7.562083 7.319314 7.844917 23 C 9.536776 7.549533 7.604727 7.516076 7.880258 24 C 8.707876 6.719740 6.581234 6.570254 6.810124 25 C 7.670273 5.523552 5.328726 5.212408 5.507995 26 C 3.259588 2.525759 1.516948 2.515474 3.006572 27 C 3.943407 3.625347 2.523351 3.559702 3.579290 28 C 4.531418 4.763600 3.792511 4.700382 4.584061 29 C 4.582502 5.101997 4.331936 5.070113 5.086040 30 C 3.997520 4.386577 3.831888 4.401463 4.703010 31 C 3.290445 3.087004 2.547867 3.127864 3.706357 32 H 3.117407 4.442468 5.132785 6.640827 7.573782 33 H 1.077581 2.830803 3.658671 4.710736 5.873552 34 H 4.603824 2.599561 1.920293 2.527240 3.068574 35 H 4.668599 2.762355 2.159361 1.090497 2.156212 36 H 7.948876 5.591250 5.831100 4.937206 5.689548 37 H 8.607026 6.406903 6.778213 6.291640 7.028682 38 H 10.224446 8.199105 8.518504 8.249809 8.826512 39 H 9.038639 7.190309 6.928532 7.044342 7.142373 40 H 7.165388 5.052528 4.618485 4.582898 4.722881 41 H 4.418932 3.873267 2.715411 3.788724 3.673360 42 H 5.406019 6.148917 5.411199 6.114227 6.043614 43 H 4.481829 5.046262 4.675634 5.087271 5.452006 44 H 2.665275 1.087373 2.178347 2.673556 4.141061 45 H 3.283886 1.087796 2.157245 2.833813 4.199325 46 H 6.142446 4.161610 2.760307 2.154087 1.087938 47 H 6.760147 4.691459 3.500070 2.167308 1.088796 48 H 5.807265 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222532 1.366980 0.000000 19 C 7.718653 6.598857 5.687408 0.000000 20 C 3.585559 2.530011 1.466034 4.221483 0.000000 21 C 4.709606 3.022231 2.496052 3.710363 1.397613 22 C 5.960957 4.396485 3.763633 2.447626 2.416317 23 C 6.306993 5.195602 4.259284 1.428138 2.793349 24 C 5.522069 4.930386 3.751823 2.449280 2.415918 25 C 4.142017 3.752915 2.477636 3.712922 1.397101 26 C 3.835454 6.193552 5.732095 10.294073 6.750916 27 C 4.835447 7.200589 6.552170 10.588692 7.394057 28 C 6.077621 8.476370 7.895285 11.935722 8.770105 29 C 6.520177 8.906946 8.515506 12.945045 9.535677 30 C 5.821417 8.120827 7.908244 12.713382 9.053186 31 C 4.491691 6.768284 6.556195 11.450770 7.717596 32 H 7.019724 8.422453 7.637375 9.956669 7.914702 33 H 5.498908 7.237799 7.041680 11.446326 8.022479 34 H 2.529534 4.276044 3.264171 7.120492 3.851957 35 H 2.116087 4.252484 4.323020 9.779633 5.689177 36 H 3.481331 1.075996 2.203985 6.591139 2.927955 37 H 4.814709 2.731870 2.718729 4.574225 2.152967 38 H 6.848465 5.060196 4.636396 2.663073 3.397059 39 H 6.161835 5.866959 4.619034 2.666451 3.396345 40 H 3.756431 4.016532 2.671389 4.586376 2.141196 41 H 4.860435 7.124755 6.299128 9.863633 6.960393 42 H 7.577927 9.966649 9.588021 13.970046 10.605071 43 H 6.461992 8.660886 8.591081 13.577646 9.806494 44 H 3.060619 4.679160 4.609119 9.551253 5.750771 45 H 2.612793 3.914366 3.434850 7.857965 4.297207 46 H 2.746484 4.795099 4.156571 8.493033 5.033104 47 H 2.700467 4.527356 4.398604 9.380599 5.563020 48 H 3.426837 5.714419 5.382103 10.168028 6.486035 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417170 1.396741 0.000000 25 C 2.406673 2.780413 2.406076 1.382414 0.000000 26 C 8.006712 9.053880 9.029212 7.937265 6.724692 27 C 8.714697 9.636468 9.416523 8.208724 7.112209 28 C 10.091510 11.018846 10.782769 9.556902 8.479017 29 C 10.813074 11.837576 11.731422 10.566282 9.411070 30 C 10.258612 11.376326 11.430802 10.364250 9.128768 31 C 8.899539 10.035864 10.144034 9.126349 7.864616 32 H 8.766176 9.322782 9.097427 8.272084 7.647413 33 H 8.957846 10.007900 10.220163 9.410052 8.289015 34 H 5.171741 6.047484 5.879179 4.757098 3.587611 35 H 6.790269 8.055139 8.380815 7.520633 6.149032 36 H 2.920033 4.238653 5.259853 5.269692 4.275327 37 H 1.081306 2.128751 3.380929 3.860036 3.390232 38 H 2.142270 1.080353 2.148093 3.394237 3.860718 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860289 3.387271 2.139818 1.079923 41 H 8.304941 9.114516 8.760843 7.496323 6.497351 42 H 11.888726 12.904874 12.773579 11.589038 10.452539 43 H 10.959284 12.127303 12.268052 11.252482 9.987169 44 H 6.678097 7.855355 8.218766 7.485581 6.241769 45 H 5.251036 6.310009 6.565175 5.828743 4.665903 46 H 6.391722 7.365653 7.231958 6.067414 4.845310 47 H 6.770602 7.910661 8.043901 7.063543 5.760950 48 H 7.795483 8.883897 8.868148 7.746147 6.474188 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382763 0.000000 29 C 2.815015 2.423805 1.382613 0.000000 30 C 2.436439 2.783110 2.378408 1.387516 0.000000 31 C 1.389478 2.373341 2.712961 2.384856 1.379956 32 H 5.219402 5.217186 5.837698 6.421919 6.417066 33 H 3.299346 4.156628 4.572539 4.310198 3.475506 34 H 3.183457 3.589353 4.971576 5.853319 5.616074 35 H 2.703265 3.936443 4.873785 4.939431 4.025433 36 H 7.237576 8.269566 9.538227 9.933400 9.099116 37 H 8.289494 9.135558 10.493392 11.097876 10.419939 38 H 10.022301 10.652032 12.034719 12.820184 12.310151 39 H 8.176299 8.266928 9.568611 10.673205 10.610433 40 H 5.921116 6.188418 7.535832 8.523257 8.337658 41 H 2.139501 1.078136 2.143344 3.396532 3.861143 42 H 3.894342 3.393712 2.137986 1.079632 2.159452 43 H 3.399034 3.862464 3.373382 2.160340 1.079989 44 H 2.875978 4.168973 5.145558 5.204554 4.236073 45 H 3.446103 4.434941 5.672223 6.126190 5.453387 46 H 3.356472 3.618663 4.725451 5.487665 5.321949 47 H 3.999978 4.622959 5.535492 5.919130 5.450322 48 H 2.664987 3.048435 3.806706 4.220465 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878343 4.148060 0.000000 34 H 4.418744 5.252790 5.157664 0.000000 35 H 2.790449 7.032585 4.431230 3.528525 0.000000 36 H 7.750769 9.266377 8.091030 5.310268 5.194021 37 H 9.043776 9.166843 9.002270 5.702559 6.803442 38 H 10.955881 10.101482 10.795712 7.067895 8.924629 39 H 9.443338 8.329688 9.800506 5.026526 8.055902 40 H 7.130451 7.186655 7.784757 2.795191 5.600140 41 H 3.357010 5.088593 4.841896 3.145996 4.416487 42 H 3.376701 7.120419 5.082393 6.901670 5.937974 43 H 2.127785 7.110592 3.742443 6.533512 4.513864 44 H 2.948577 5.147012 2.581324 3.520622 2.464797 45 H 4.132127 4.646102 3.732567 2.361626 3.245276 46 H 4.347498 7.416389 6.336801 2.607521 3.053046 47 H 4.501474 8.586342 6.694009 3.903179 2.518053 48 H 3.199105 7.636104 5.733033 3.698611 2.478210 36 37 38 39 40 36 H 0.000000 37 H 2.297302 0.000000 38 H 4.700337 2.456139 0.000000 39 H 6.281172 4.940366 4.283842 0.000000 40 H 4.740898 4.280255 4.940613 2.472532 0.000000 41 H 8.198208 8.838698 10.154474 7.450120 5.522686 42 H 10.988237 12.176636 13.891986 11.657954 9.545091 43 H 9.585831 11.034318 13.026383 11.553246 9.242466 44 H 5.546332 6.652795 8.645507 8.045786 5.849790 45 H 4.817954 5.401853 7.141751 6.379166 4.346120 46 H 5.810477 6.836030 8.392511 6.285632 3.953941 47 H 5.427339 6.972975 8.846567 7.466400 5.083472 48 H 6.717030 8.086111 9.876470 7.999775 5.623583 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940526 2.521890 0.000000 44 H 4.625733 6.213778 4.689127 0.000000 45 H 4.473068 7.183193 6.118074 1.769816 0.000000 46 H 3.387616 6.440845 6.183990 4.647813 4.310876 47 H 4.739933 6.824274 6.074697 4.784570 4.893270 48 H 3.332808 5.111109 4.706332 4.428251 4.766198 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766836 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395156 0.0704343 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3129648333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2731622227 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000017 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000863 -0.000001808 -0.000001970 2 9 0.000000156 -0.000000691 -0.000001107 3 9 0.000002612 0.000001526 0.000000774 4 8 0.000000804 0.000000691 -0.000000356 5 7 -0.000002118 0.000000451 0.000000491 6 7 -0.000000829 0.000000614 0.000001859 7 7 -0.000001786 0.000000737 0.000002316 8 7 -0.000000162 -0.000000171 0.000000219 9 7 -0.000000597 0.000000050 0.000001054 10 6 -0.000002268 0.000001720 0.000001009 11 6 -0.000000318 0.000000675 0.000000654 12 6 0.000000010 0.000000011 0.000000942 13 6 -0.000000003 0.000000398 -0.000001442 14 6 0.000001350 -0.000000993 -0.000001533 15 6 0.000001223 0.000000482 -0.000000239 16 6 0.000000914 -0.000000885 -0.000000593 17 6 -0.000000208 -0.000001297 -0.000000849 18 6 -0.000000456 -0.000001560 -0.000002206 19 6 -0.000002346 0.000000848 0.000000345 20 6 -0.000000826 -0.000000481 -0.000000572 21 6 -0.000000938 -0.000001103 -0.000000840 22 6 -0.000001378 -0.000000825 -0.000000832 23 6 -0.000000129 -0.000000233 -0.000000172 24 6 -0.000000379 0.000000386 0.000001184 25 6 -0.000000609 0.000000084 0.000000369 26 6 0.000000696 -0.000000194 0.000000376 27 6 0.000001353 0.000000932 0.000001286 28 6 0.000001922 0.000001190 0.000000536 29 6 0.000002053 0.000000937 -0.000000430 30 6 0.000000143 0.000000595 0.000000764 31 6 0.000000606 0.000000038 -0.000000095 32 1 -0.000000795 0.000001756 0.000002473 33 1 -0.000001123 0.000000156 0.000000447 34 1 0.000000437 -0.000000591 0.000001541 35 1 0.000000047 -0.000000654 -0.000001034 36 1 -0.000001206 -0.000001948 -0.000001318 37 1 -0.000002156 -0.000001107 -0.000000781 38 1 -0.000002172 -0.000000746 0.000000131 39 1 0.000000219 0.000000670 0.000000586 40 1 0.000000485 0.000000332 -0.000000225 41 1 0.000001647 0.000001054 0.000000813 42 1 0.000002258 0.000000953 0.000000016 43 1 0.000000768 0.000000185 -0.000000494 44 1 -0.000001329 -0.000000119 -0.000000704 45 1 -0.000000808 -0.000000398 0.000000862 46 1 0.000002301 -0.000000511 -0.000000710 47 1 0.000001592 -0.000000865 -0.000001390 48 1 0.000002204 -0.000000289 -0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002612 RMS 0.000001100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001530 RMS 0.000000283 Search for a local minimum. Step number 161 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 DE= 1.09D-11 DEPred=-2.26D-12 R=-4.82D+00 Trust test=-4.82D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00138 0.00219 0.00336 0.00424 0.00519 Eigenvalues --- 0.00692 0.00772 0.00907 0.01135 0.01393 Eigenvalues --- 0.01556 0.01645 0.01795 0.01924 0.01979 Eigenvalues --- 0.02040 0.02072 0.02106 0.02128 0.02180 Eigenvalues --- 0.02185 0.02207 0.02230 0.02264 0.02287 Eigenvalues --- 0.02330 0.02379 0.02397 0.02455 0.02733 Eigenvalues --- 0.02771 0.03079 0.03699 0.03853 0.04506 Eigenvalues --- 0.04619 0.05001 0.05174 0.05278 0.05493 Eigenvalues --- 0.05583 0.05638 0.05778 0.06243 0.07119 Eigenvalues --- 0.07555 0.08232 0.08289 0.09108 0.11225 Eigenvalues --- 0.11947 0.12819 0.13728 0.14110 0.14221 Eigenvalues --- 0.14393 0.14893 0.15033 0.15197 0.15404 Eigenvalues --- 0.15596 0.15810 0.15923 0.16269 0.17165 Eigenvalues --- 0.17526 0.18173 0.18451 0.18873 0.19475 Eigenvalues --- 0.20865 0.21081 0.22000 0.22095 0.22208 Eigenvalues --- 0.22476 0.23085 0.23585 0.23894 0.24073 Eigenvalues --- 0.24348 0.24980 0.25420 0.26318 0.27294 Eigenvalues --- 0.27322 0.28646 0.28868 0.29704 0.30918 Eigenvalues --- 0.32504 0.33445 0.34253 0.35208 0.35885 Eigenvalues --- 0.37059 0.37631 0.38123 0.38405 0.39507 Eigenvalues --- 0.41614 0.43081 0.43313 0.44235 0.44648 Eigenvalues --- 0.45596 0.46010 0.46400 0.46718 0.47432 Eigenvalues --- 0.48070 0.48149 0.48634 0.48903 0.49485 Eigenvalues --- 0.49728 0.49882 0.50014 0.51298 0.51702 Eigenvalues --- 0.52641 0.53798 0.54542 0.55406 0.57824 Eigenvalues --- 0.59037 0.60208 0.60758 0.62042 0.62287 Eigenvalues --- 0.63707 0.64224 0.64763 0.66607 0.68222 Eigenvalues --- 0.73219 0.75826 1.32334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-7.05188350D-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= 1.38211956D-03 Quartic linear search produced a step of -0.42573. Iteration 1 RMS(Cart)= 0.00002928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60014 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00001 2.92366 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R43 2.62798 0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61304 0.00000 0.00000 0.00000 0.00000 2.61304 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00001 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88672 -0.00000 -0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 -0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 -0.00000 -0.00000 0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 -0.00000 -0.00000 -0.00001 1.90327 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 0.00000 0.00000 1.91250 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91685 -0.00000 -0.00000 0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 -0.00000 -0.00000 -0.00000 1.89514 A33 1.91372 0.00000 0.00000 -0.00000 0.00000 1.91373 A34 1.93112 -0.00000 -0.00000 0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A36 1.90100 0.00000 -0.00000 0.00000 0.00000 1.90100 A37 1.89441 -0.00000 -0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 -0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 -0.00000 0.00000 0.00000 2.15598 A42 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 -0.00000 0.00000 2.11098 A44 2.24270 0.00000 -0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08532 A47 2.20752 -0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 -0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 0.00000 2.09217 A55 2.10305 -0.00000 -0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 -0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 -0.00000 -0.00000 2.10172 A63 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 -0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 -0.00000 0.00000 2.13658 A68 2.04600 -0.00000 -0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 -0.00000 0.00000 0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 0.00000 -0.00000 2.09480 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 0.00000 2.15071 A84 3.14442 -0.00000 -0.00000 -0.00001 -0.00001 3.14442 A85 3.14252 -0.00000 -0.00000 -0.00000 -0.00001 3.14251 D1 -0.00065 0.00000 0.00000 -0.00001 -0.00000 -0.00065 D2 3.13546 -0.00000 -0.00000 0.00001 0.00000 3.13546 D3 0.00629 -0.00000 -0.00000 0.00001 0.00001 0.00629 D4 -3.10944 -0.00000 -0.00000 0.00000 0.00000 -3.10943 D5 1.14840 -0.00000 0.00000 -0.00003 -0.00003 1.14837 D6 -0.95342 0.00000 0.00001 -0.00003 -0.00002 -0.95344 D7 -3.03072 0.00000 0.00001 -0.00003 -0.00003 -3.03074 D8 0.00644 -0.00000 -0.00000 0.00001 0.00001 0.00645 D9 3.07641 0.00000 0.00000 -0.00001 -0.00001 3.07640 D10 -0.00874 -0.00000 -0.00000 -0.00001 -0.00001 -0.00875 D11 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 -0.00000 -0.00000 0.00001 0.00001 -3.07209 D13 0.07872 -0.00000 -0.00000 0.00002 0.00002 0.07874 D14 -1.41112 -0.00000 -0.00000 -0.00002 -0.00002 -1.41114 D15 2.73448 0.00000 0.00000 -0.00001 -0.00001 2.73447 D16 0.68389 0.00000 0.00000 -0.00001 -0.00001 0.68388 D17 1.64417 -0.00000 0.00000 -0.00004 -0.00004 1.64413 D18 -0.49342 0.00000 0.00000 -0.00004 -0.00004 -0.49345 D19 -2.54400 0.00000 0.00000 -0.00004 -0.00004 -2.54404 D20 -0.00235 0.00000 0.00000 -0.00001 -0.00000 -0.00235 D21 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13087 D22 -0.00265 -0.00000 -0.00000 0.00000 -0.00000 -0.00265 D23 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D24 0.00667 0.00000 0.00000 0.00000 0.00001 0.00668 D25 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13849 D26 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.14127 0.00000 0.00001 -0.00001 -0.00000 -3.14128 D28 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-0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 -0.00000 -0.00000 -0.00000 -3.13916 D120 -0.00296 -0.00000 -0.00000 0.00000 -0.00000 -0.00296 D121 3.11708 0.00000 0.00000 -0.00000 0.00000 3.11708 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.719404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064254 6.675675 2 9 0 -1.752108 11.004183 3.035841 3 9 0 2.296340 9.258827 -0.100015 4 8 0 1.182290 8.323109 4.443764 5 7 0 1.088861 11.261535 5.002182 6 7 0 2.345358 11.047006 5.440404 7 7 0 2.230209 12.965925 4.247775 8 7 0 -0.469181 7.321260 6.504801 9 7 0 3.560792 4.031888 12.060173 10 6 0 2.985822 12.095724 4.963156 11 6 0 1.043391 12.403311 4.290502 12 6 0 0.041186 10.303139 5.229383 13 6 0 0.060688 9.131441 4.219253 14 6 0 -1.251251 8.299375 4.378395 15 6 0 -1.236370 7.070973 3.468107 16 6 0 -1.416655 7.872512 5.805713 17 6 0 -2.172765 7.350927 8.051039 18 6 0 -0.872585 7.022502 7.785892 19 6 0 2.813062 4.542591 11.337320 20 6 0 0.073909 6.393694 8.712174 21 6 0 -0.174338 6.353357 10.086971 22 6 0 0.717565 5.746474 10.949449 23 6 0 1.888263 5.170126 10.448206 24 6 0 2.150188 5.213576 9.076932 25 6 0 1.249492 5.820090 8.221387 26 6 0 0.169072 9.642185 2.794991 27 6 0 1.207097 9.217017 1.972987 28 6 0 1.289299 9.684042 0.674077 29 6 0 0.369481 10.570385 0.144973 30 6 0 -0.666703 11.007042 0.957906 31 6 0 -0.744680 10.537898 2.253322 32 1 0 4.037236 12.242176 5.144409 33 1 0 0.133799 12.770068 3.844060 34 1 0 1.064427 7.914968 5.314810 35 1 0 -2.087831 8.945195 4.109630 36 1 0 -2.732575 7.191859 8.956068 37 1 0 -1.064023 6.817229 10.490095 38 1 0 0.522194 5.721204 12.011691 39 1 0 3.056732 4.769654 8.691750 40 1 0 1.444421 5.849660 7.159614 41 1 0 1.945725 8.532868 2.358661 42 1 0 0.472469 10.911551 -0.874148 43 1 0 -1.409221 11.707124 0.604452 44 1 0 -0.911010 10.826168 5.183051 45 1 0 0.174094 9.901043 6.231360 46 1 0 -0.369815 6.455036 3.699005 47 1 0 -2.138588 6.477948 3.608817 48 1 0 -1.178120 7.372889 2.423899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818790 0.000000 3 F 8.625017 5.410156 0.000000 4 O 4.664158 4.216764 4.771018 0.000000 5 N 5.382760 3.464655 5.612599 2.992475 0.000000 6 N 6.163518 4.751104 5.822047 3.125001 1.347904 7 N 7.502763 4.601746 5.714037 4.763642 2.185578 8 N 2.552342 5.219531 7.417942 2.824700 4.495678 9 N 9.330555 12.580873 13.296237 9.059886 10.401609 10 C 7.340794 5.230104 5.844576 4.213682 2.072645 11 C 6.332950 3.368464 5.543853 4.085442 1.346183 12 C 3.972955 2.918732 5.880374 2.416575 1.437973 13 C 3.996024 2.862492 4.865228 1.400641 2.491468 14 C 2.840363 3.060931 5.793281 2.434534 3.826176 15 C 3.749590 3.990361 5.477065 2.893038 5.031987 16 C 1.734581 4.194293 7.112372 2.968578 4.290541 17 C 1.713660 6.218959 9.489608 5.021350 5.935198 18 C 2.539397 6.260219 8.788104 4.133269 5.437436 19 C 8.174918 11.467673 12.382348 8.029499 9.394203 20 C 3.976431 7.537355 9.529054 4.813572 6.204034 21 C 4.692614 8.592903 10.877532 6.129123 7.179203 22 C 6.063022 9.816720 11.701275 7.012771 8.119344 23 C 6.751543 10.110969 11.320291 6.818579 8.209962 24 C 6.280711 9.233300 10.030044 5.663238 7.369383 25 C 4.968431 7.923025 9.064577 4.532114 6.324430 26 C 5.196103 2.367273 3.612935 2.342013 2.887906 27 C 6.352439 3.616699 2.342122 2.627628 3.656509 28 C 7.499002 4.070732 1.339462 4.009255 4.610982 29 C 7.723535 3.611985 2.343712 4.918385 4.958597 30 C 6.809028 2.344339 3.599316 4.772157 4.416214 31 C 5.508457 1.358185 4.052410 3.662859 3.382566 32 H 8.245875 6.284520 6.279735 4.899052 3.110435 33 H 6.276706 2.707068 5.706236 4.608083 2.128159 34 H 4.198880 4.761284 5.713484 0.969119 3.361226 35 H 2.833444 2.346309 6.086085 3.345493 4.031557 36 H 2.447651 7.109446 10.562907 6.080031 6.840968 37 H 4.415209 8.577293 11.375583 6.623573 7.382679 38 H 6.760814 10.660591 12.741891 8.029891 8.952630 39 H 7.103604 9.694514 9.900809 5.846876 7.722043 40 H 4.904700 7.334331 8.065383 3.682730 5.836893 41 H 6.510433 4.498881 2.587477 2.230355 3.894617 42 H 8.747241 4.499482 2.580171 5.956850 5.918926 43 H 7.236547 2.554085 4.496844 5.736532 5.077302 44 H 3.719152 2.312930 6.376083 3.345706 2.054687 45 H 3.612759 3.890825 6.708404 2.588790 2.049052 46 H 4.228156 4.800548 5.422378 2.540353 5.189262 47 H 3.536858 4.578698 6.415397 3.889728 5.936379 48 H 4.640872 3.726961 4.690286 3.248739 5.187322 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789128 6.651549 0.000000 9 N 9.721650 11.942404 7.610704 0.000000 10 C 1.318245 1.356455 6.091733 10.757494 0.000000 11 C 2.203851 1.314115 5.746150 11.695547 2.078488 12 C 2.430448 3.584105 3.283103 9.918462 3.457618 13 C 3.221849 4.405780 2.963316 9.986800 4.230457 14 C 4.648971 5.823599 2.467781 10.018828 5.719003 15 C 5.703294 6.882987 3.142090 10.299145 6.731285 16 C 4.935949 6.455203 1.300118 8.868124 6.158508 17 C 6.394516 8.085740 2.300854 7.743568 7.658925 18 C 5.661545 7.580889 1.375931 6.846027 6.970848 19 C 8.792029 11.025150 6.468954 1.158634 9.884818 20 C 6.125134 8.232540 2.455163 5.380109 7.419401 21 C 7.068931 9.143529 3.722327 4.820160 8.319548 22 C 7.816324 9.965992 4.862430 3.501064 9.016300 23 C 7.734645 9.966782 5.073004 2.586769 8.902489 24 C 6.876869 9.133787 4.233118 3.505127 8.061352 25 C 6.021249 8.234947 2.855525 4.824525 7.281105 26 C 3.702425 4.172064 4.422301 11.350012 4.319129 27 C 4.082583 4.502857 5.190485 11.583469 4.515742 28 C 5.068610 4.942406 6.532406 12.913160 5.204863 29 C 5.672112 5.102343 7.190798 13.960960 5.690939 30 C 5.400639 4.801308 6.662736 13.776241 5.528851 31 C 4.468223 4.327022 5.338326 12.531543 4.866895 32 H 2.092487 2.143154 6.809837 10.745400 1.076928 33 H 3.226182 2.143894 6.093656 12.474157 3.137060 34 H 3.386180 5.292426 2.029907 8.173743 4.614557 35 H 5.083476 5.901764 3.315725 10.920561 6.032934 36 H 7.280621 8.951932 3.338923 7.695931 8.525919 37 H 7.417160 9.360822 4.060844 5.622471 8.649324 38 H 8.652739 10.755542 5.819694 3.476955 9.817627 39 H 7.105100 9.360070 4.870883 3.484917 8.220629 40 H 5.547951 7.729003 2.501251 5.639042 6.798062 41 H 3.997216 4.827180 4.948761 10.816034 4.534218 42 H 6.587840 5.791735 8.259890 14.972112 6.464776 43 H 6.157845 5.301305 7.411720 14.657551 6.202073 44 H 3.273977 3.914148 3.771818 10.651481 4.104317 45 H 2.579385 4.189955 2.672798 8.938219 3.785602 46 H 5.611668 7.032279 2.938147 9.551462 6.683991 47 H 6.658586 7.847834 3.447436 10.482917 7.723549 48 H 5.917206 6.798917 4.142344 11.246214 6.789065 11 12 13 14 15 11 C 0.000000 12 C 2.509310 0.000000 13 C 3.417004 1.547132 0.000000 14 C 4.702701 2.531727 1.561680 0.000000 15 C 5.857259 3.896298 2.547962 1.528992 0.000000 16 C 5.373624 2.892300 2.506851 1.498936 2.477775 17 C 7.071908 4.645306 4.779239 3.903467 4.685987 18 C 6.696404 4.258320 4.247298 3.658529 4.333354 19 C 10.704219 8.841612 8.905054 8.891497 9.204083 20 C 7.523735 5.235901 5.261347 4.916230 5.447548 21 C 8.466633 6.264454 6.496392 6.126547 6.741828 22 C 9.421318 7.344374 7.562078 7.319310 7.844912 23 C 9.536776 7.549545 7.604729 7.516073 7.880250 24 C 8.707882 6.719760 6.581240 6.570251 6.810111 25 C 7.670277 5.523570 5.328732 5.212405 5.507985 26 C 3.259572 2.525763 1.516947 2.515476 3.006573 27 C 3.943368 3.625345 2.523349 3.559709 3.579304 28 C 4.531383 4.763600 3.792509 4.700390 4.584074 29 C 4.582487 5.102002 4.331936 5.070120 5.086046 30 C 3.997523 4.386583 3.831888 4.401466 4.703007 31 C 3.290451 3.087011 2.547867 3.127864 3.706350 32 H 3.117408 4.442466 5.132788 6.640825 7.573788 33 H 1.077580 2.830802 3.658650 4.710730 5.873533 34 H 4.603789 2.599553 1.920297 2.527253 3.068600 35 H 4.668601 2.762348 2.159361 1.090497 2.156211 36 H 7.948878 5.591242 5.831099 4.937207 5.689549 37 H 8.607001 6.406882 6.778201 6.291637 7.028685 38 H 10.224429 8.199097 8.518497 8.249805 8.826508 39 H 9.038653 7.190337 6.928542 7.044337 7.142355 40 H 7.165401 5.052556 4.618498 4.582895 4.722866 41 H 4.418885 3.873263 2.715410 3.788732 3.673382 42 H 5.406007 6.148924 5.411201 6.114236 6.043621 43 H 4.481846 5.046270 4.675635 5.087273 5.451999 44 H 2.665278 1.087374 2.178348 2.673559 4.141060 45 H 3.283893 1.087797 2.157249 2.833801 4.199318 46 H 6.142394 4.161595 2.760279 2.154086 1.087939 47 H 6.760149 4.691453 3.500068 2.167306 1.088795 48 H 5.807277 4.236014 2.801865 2.164204 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222529 1.366979 0.000000 19 C 7.718650 6.598854 5.687407 0.000000 20 C 3.585554 2.530008 1.466032 4.221485 0.000000 21 C 4.709602 3.022230 2.496051 3.710365 1.397613 22 C 5.960952 4.396483 3.763631 2.447629 2.416317 23 C 6.306989 5.195599 4.259284 1.428138 2.793350 24 C 5.522063 4.930380 3.751820 2.449281 2.415918 25 C 4.142011 3.752909 2.477633 3.712922 1.397100 26 C 3.835455 6.193553 5.732092 10.294072 6.750911 27 C 4.835448 7.200588 6.552163 10.588679 7.394046 28 C 6.077624 8.476371 7.895280 11.935708 8.770095 29 C 6.520183 8.906952 8.515507 12.945039 9.535672 30 C 5.821421 8.120833 7.908245 12.713384 9.053186 31 C 4.491694 6.768288 6.556196 11.450776 7.717596 32 H 7.019702 8.422407 7.637328 9.956625 7.914648 33 H 5.498914 7.237818 7.041688 11.446344 8.022486 34 H 2.529537 4.276038 3.264163 7.120484 3.851946 35 H 2.116087 4.252482 4.323016 9.779631 5.689173 36 H 3.481332 1.075997 2.203986 6.591136 2.927953 37 H 4.814707 2.731875 2.718731 4.574227 2.152969 38 H 6.848461 5.060194 4.636395 2.663077 3.397059 39 H 6.161828 5.866951 4.619030 2.666453 3.396343 40 H 3.756425 4.016525 2.671385 4.586376 2.141195 41 H 4.860435 7.124753 6.299120 9.863615 6.960380 42 H 7.577935 9.966658 9.588022 13.970039 10.605067 43 H 6.461998 8.660895 8.591085 13.577653 9.806496 44 H 3.060632 4.679175 4.609136 9.551287 5.750792 45 H 2.612775 3.914341 3.434837 7.857989 4.297205 46 H 2.746512 4.795148 4.156614 8.493057 5.033142 47 H 2.700435 4.527316 4.398552 9.380523 5.562957 48 H 3.426834 5.714412 5.382108 10.168048 6.486046 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405172 1.397840 0.000000 24 C 2.778975 2.417170 1.396741 0.000000 25 C 2.406672 2.780412 2.406076 1.382414 0.000000 26 C 8.006703 9.053872 9.029209 7.937265 6.724693 27 C 8.714680 9.636451 9.416510 8.208715 7.112202 28 C 10.091495 11.018829 10.782754 9.556891 8.479009 29 C 10.813066 11.837567 11.731415 10.566277 9.411068 30 C 10.258608 11.376323 11.430802 10.364252 9.128770 31 C 8.899535 10.035862 10.144037 9.126353 7.864620 32 H 8.766098 9.322707 9.097376 8.272056 7.647386 33 H 8.957850 10.007908 10.220177 9.410067 8.289027 34 H 5.171721 6.047466 5.879168 4.757096 3.587612 35 H 6.790264 8.055134 8.380812 7.520630 6.149029 36 H 2.920035 4.238652 5.259850 5.269686 4.275321 37 H 1.081306 2.128750 3.380931 3.860037 3.390232 38 H 2.142270 1.080354 2.148096 3.394240 3.860718 39 H 3.859348 3.394567 2.147285 1.080395 2.142608 40 H 3.382826 3.860288 3.387270 2.139818 1.079923 41 H 8.304921 9.114494 8.760826 7.496310 6.497343 42 H 11.888719 12.904865 12.773572 11.589031 10.452536 43 H 10.959285 12.127305 12.268057 11.252487 9.987173 44 H 6.678111 7.855374 8.218796 7.485615 6.241801 45 H 5.251021 6.310006 6.565192 5.828771 4.665926 46 H 6.391765 7.365690 7.231986 6.067432 4.845333 47 H 6.770545 7.910597 8.043828 7.063463 5.760874 48 H 7.795492 8.883910 8.868166 7.746167 6.474207 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382764 0.000000 29 C 2.815016 2.423807 1.382614 0.000000 30 C 2.436440 2.783111 2.378410 1.387519 0.000000 31 C 1.389479 2.373341 2.712961 2.384858 1.379957 32 H 5.219427 5.217202 5.837729 6.421968 6.417119 33 H 3.299310 4.156568 4.572475 4.310151 3.475478 34 H 3.183461 3.589355 4.971578 5.853324 5.616079 35 H 2.703272 3.936455 4.873800 4.939447 4.025442 36 H 7.237577 8.269565 9.538230 9.933408 9.099124 37 H 8.289483 9.135540 10.493376 11.097868 10.419934 38 H 10.022292 10.652013 12.034700 12.820174 12.310147 39 H 8.176301 8.266920 9.568600 10.673200 10.610435 40 H 5.921122 6.188418 7.535830 8.523258 8.337662 41 H 2.139500 1.078135 2.143343 3.396533 3.861144 42 H 3.894345 3.393715 2.137988 1.079633 2.159457 43 H 3.399036 3.862465 3.373384 2.160342 1.079989 44 H 2.875973 4.168963 5.145547 5.204547 4.236065 45 H 3.446109 4.434944 5.672228 6.126198 5.453393 46 H 3.356420 3.618609 4.725392 5.487605 5.321892 47 H 4.000000 4.622991 5.535535 5.919178 5.450364 48 H 2.665021 3.048506 3.806765 4.220493 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842060 0.000000 33 H 2.878325 4.148059 0.000000 34 H 4.418748 5.252748 5.157632 0.000000 35 H 2.790455 7.032588 4.431233 3.528534 0.000000 36 H 7.750774 9.266326 8.091054 5.310261 5.194020 37 H 9.043771 9.166748 9.002270 5.702535 6.803437 38 H 10.955878 10.101394 10.795718 7.067873 8.924624 39 H 9.443343 8.329683 9.800524 5.026530 8.055898 40 H 7.130458 7.186655 7.784772 2.795209 5.600137 41 H 3.357011 5.088593 4.841833 3.145997 4.416500 42 H 3.376706 7.120474 5.082349 6.901675 5.937991 43 H 2.127787 7.110653 3.742435 6.533517 4.513872 44 H 2.948571 5.147010 2.581331 3.520624 2.464792 45 H 4.132132 4.646099 3.732577 2.361620 3.245256 46 H 4.347446 7.416353 6.336743 2.607543 3.053045 47 H 4.501504 8.586337 6.694017 3.903171 2.518074 48 H 3.199102 7.636169 5.733022 3.698680 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.297314 0.000000 38 H 4.700338 2.456136 0.000000 39 H 6.281163 4.940366 4.283846 0.000000 40 H 4.740890 4.280255 4.940613 2.472530 0.000000 41 H 8.198205 8.838677 10.154451 7.450110 5.522685 42 H 10.988247 12.176629 13.891977 11.657947 9.545091 43 H 9.585843 11.034318 13.026385 11.553251 9.242472 44 H 5.546347 6.652799 8.645522 8.045825 5.849827 45 H 4.817928 5.401821 7.141740 6.379206 4.346158 46 H 5.810530 6.836081 8.392552 6.285637 3.953953 47 H 5.427300 6.972932 8.846508 7.466313 5.083390 48 H 6.717018 8.086117 9.876481 7.999797 5.623605 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940527 2.521894 0.000000 44 H 4.625725 6.213772 4.689122 0.000000 45 H 4.473072 7.183203 6.118081 1.769819 0.000000 46 H 3.387570 6.440784 6.183935 4.647804 4.310873 47 H 4.739958 6.824327 6.074740 4.784577 4.893241 48 H 3.332898 5.111134 4.706314 4.428250 4.766215 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704344 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3133913701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2735887538 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000033 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000011 0.000008 -0.000013 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001059 -0.000002133 -0.000002157 2 9 -0.000000417 -0.000000384 -0.000000129 3 9 0.000001883 0.000001840 0.000001610 4 8 0.000000491 0.000000974 0.000000911 5 7 0.000000300 -0.000000505 -0.000000098 6 7 -0.000001074 0.000001746 0.000001671 7 7 -0.000001042 0.000001434 0.000001657 8 7 0.000000981 -0.000000425 0.000000171 9 7 -0.000001466 0.000000366 0.000000851 10 6 -0.000001390 0.000000651 0.000001666 11 6 -0.000000762 0.000000876 0.000001845 12 6 -0.000001654 -0.000000591 0.000000322 13 6 0.000000549 0.000000164 0.000000708 14 6 0.000001095 -0.000000628 -0.000000912 15 6 0.000001787 -0.000000023 -0.000001441 16 6 -0.000000246 0.000000348 -0.000001223 17 6 -0.000000730 -0.000000470 -0.000001118 18 6 -0.000000829 -0.000002185 -0.000001525 19 6 -0.000001293 0.000000845 0.000000038 20 6 -0.000000799 -0.000000649 0.000000322 21 6 -0.000000808 -0.000001159 0.000000050 22 6 -0.000000227 -0.000001325 -0.000000758 23 6 -0.000002153 0.000000331 0.000000973 24 6 0.000000004 0.000000011 0.000001417 25 6 -0.000000002 -0.000000187 -0.000000281 26 6 0.000000189 0.000000453 0.000001296 27 6 0.000002086 0.000000544 -0.000000283 28 6 0.000001726 0.000001470 -0.000000563 29 6 0.000001308 0.000001136 0.000000998 30 6 0.000002051 -0.000000424 -0.000000508 31 6 0.000000939 0.000000124 -0.000001753 32 1 -0.000001697 0.000001721 0.000002291 33 1 -0.000001917 0.000000454 -0.000000013 34 1 0.000000140 -0.000000013 -0.000000305 35 1 0.000000085 -0.000000875 -0.000000945 36 1 -0.000000985 -0.000001964 -0.000001444 37 1 -0.000002044 -0.000001262 -0.000001183 38 1 -0.000001847 -0.000000866 -0.000000698 39 1 0.000000310 0.000000707 0.000000692 40 1 0.000000463 0.000000373 -0.000000269 41 1 0.000001736 0.000000965 0.000001085 42 1 0.000002024 0.000000825 0.000000872 43 1 0.000000800 0.000000106 -0.000000333 44 1 -0.000001242 -0.000000840 -0.000000434 45 1 -0.000000837 0.000000077 -0.000000010 46 1 0.000001931 -0.000000391 -0.000000310 47 1 0.000001445 -0.000000913 -0.000001726 48 1 0.000002197 -0.000000327 -0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002291 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001638 RMS 0.000000298 Search for a local minimum. Step number 162 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 DE= 9.69D-11 DEPred=-3.72D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00114 0.00222 0.00341 0.00404 0.00574 Eigenvalues --- 0.00652 0.00845 0.01008 0.01306 0.01460 Eigenvalues --- 0.01540 0.01651 0.01804 0.01921 0.02012 Eigenvalues --- 0.02050 0.02078 0.02113 0.02136 0.02179 Eigenvalues --- 0.02196 0.02208 0.02231 0.02272 0.02287 Eigenvalues --- 0.02326 0.02368 0.02393 0.02492 0.02734 Eigenvalues --- 0.02763 0.03252 0.03827 0.04166 0.04590 Eigenvalues --- 0.04662 0.04912 0.05162 0.05389 0.05510 Eigenvalues --- 0.05538 0.05627 0.05726 0.06254 0.07089 Eigenvalues --- 0.07913 0.08255 0.08567 0.09072 0.11252 Eigenvalues --- 0.12052 0.13205 0.13710 0.14190 0.14206 Eigenvalues --- 0.14524 0.14911 0.15094 0.15223 0.15338 Eigenvalues --- 0.15736 0.15834 0.15923 0.16384 0.17190 Eigenvalues --- 0.17722 0.18108 0.18639 0.19183 0.19571 Eigenvalues --- 0.21042 0.21108 0.22034 0.22059 0.22188 Eigenvalues --- 0.22454 0.23038 0.23681 0.23910 0.24173 Eigenvalues --- 0.24325 0.24956 0.25415 0.26413 0.27205 Eigenvalues --- 0.27395 0.28828 0.28999 0.29606 0.31499 Eigenvalues --- 0.32868 0.33699 0.34157 0.35501 0.36146 Eigenvalues --- 0.37344 0.37784 0.38383 0.38531 0.40878 Eigenvalues --- 0.41529 0.43050 0.43706 0.44216 0.44792 Eigenvalues --- 0.45498 0.46070 0.46356 0.47166 0.47433 Eigenvalues --- 0.48101 0.48201 0.48738 0.48969 0.49484 Eigenvalues --- 0.49720 0.49956 0.50150 0.51419 0.51970 Eigenvalues --- 0.52463 0.53584 0.54202 0.55152 0.57739 Eigenvalues --- 0.59011 0.60189 0.60717 0.62041 0.62209 Eigenvalues --- 0.63646 0.64191 0.64732 0.66538 0.67642 Eigenvalues --- 0.73174 0.75749 1.32276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-9.89567002D-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= 1.13582572D-03 Quartic linear search produced a step of -0.79176. Iteration 1 RMS(Cart)= 0.00004208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 -0.00000 3.27788 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53122 R5 2.64683 -0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 0.00000 2.03633 R18 2.92366 -0.00000 -0.00000 0.00000 -0.00000 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 0.00000 2.88938 R24 2.83258 0.00000 -0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 -0.00000 0.00000 0.00000 2.62573 R45 2.61304 0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 -0.00000 0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 -0.00000 0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 0.00000 2.11967 A5 2.24492 0.00000 -0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 -0.00000 0.00000 1.78092 A7 1.78369 -0.00000 -0.00000 0.00000 0.00000 1.78369 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 -0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 -0.00000 0.00000 0.00000 1.90079 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.761877D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905005 8.064240 6.675680 2 9 0 -1.752079 11.004205 3.035849 3 9 0 2.296323 9.258773 -0.100024 4 8 0 1.182295 8.323102 4.443771 5 7 0 1.088870 11.261555 5.002150 6 7 0 2.345383 11.047036 5.440331 7 7 0 2.230170 12.965980 4.247749 8 7 0 -0.469177 7.321276 6.504816 9 7 0 3.560778 4.031852 12.060173 10 6 0 2.985817 12.095773 4.963086 11 6 0 1.043360 12.403349 4.290500 12 6 0 0.041210 10.303148 5.229383 13 6 0 0.060701 9.131444 4.219261 14 6 0 -1.251246 8.299390 4.378409 15 6 0 -1.236381 7.070985 3.468125 16 6 0 -1.416651 7.872529 5.805729 17 6 0 -2.172770 7.350910 8.051043 18 6 0 -0.872588 7.022495 7.785900 19 6 0 2.813052 4.542567 11.337326 20 6 0 0.073907 6.393685 8.712182 21 6 0 -0.174362 6.353307 10.086974 22 6 0 0.717540 5.746422 10.949451 23 6 0 1.888257 5.170111 10.448213 24 6 0 2.150205 5.213602 9.076944 25 6 0 1.249511 5.820119 8.221400 26 6 0 0.169082 9.642179 2.794996 27 6 0 1.207096 9.216993 1.972987 28 6 0 1.289296 9.684009 0.674074 29 6 0 0.369491 10.570367 0.144973 30 6 0 -0.666682 11.007043 0.957910 31 6 0 -0.744661 10.537904 2.253328 32 1 0 4.037234 12.242237 5.144310 33 1 0 0.133750 12.770102 3.844091 34 1 0 1.064414 7.914940 5.314804 35 1 0 -2.087821 8.945217 4.109647 36 1 0 -2.732584 7.191830 8.956068 37 1 0 -1.064063 6.817148 10.490094 38 1 0 0.522153 5.721123 12.011688 39 1 0 3.056765 4.769709 8.691767 40 1 0 1.444459 5.849722 7.159631 41 1 0 1.945716 8.532834 2.358661 42 1 0 0.472479 10.911527 -0.874149 43 1 0 -1.409189 11.707137 0.604459 44 1 0 -0.910992 10.826167 5.183065 45 1 0 0.174145 9.901062 6.231359 46 1 0 -0.369881 6.454992 3.699081 47 1 0 -2.138646 6.478018 3.608776 48 1 0 -1.178042 7.372893 2.423920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818817 0.000000 3 F 8.625016 5.410156 0.000000 4 O 4.664166 4.216764 4.771018 0.000000 5 N 5.382803 3.464615 5.612598 2.992494 0.000000 6 N 6.163581 4.751058 5.822013 3.125016 1.347904 7 N 7.502795 4.601692 5.714097 4.763695 2.185578 8 N 2.552341 5.219533 7.417938 2.824699 4.495700 9 N 9.330555 12.580881 13.296238 9.059889 10.401664 10 C 7.340846 5.230049 5.844575 4.213719 2.072644 11 C 6.332972 3.368417 5.543914 4.085488 1.346184 12 C 3.972992 2.918724 5.880377 2.416577 1.437974 13 C 3.996040 2.862492 4.865228 1.400641 2.491469 14 C 2.840365 3.060934 5.793274 2.434533 3.826175 15 C 3.749570 3.990366 5.477052 2.893039 5.031988 16 C 1.734580 4.194298 7.112367 2.968579 4.290556 17 C 1.713660 6.218980 9.489607 5.021357 5.935250 18 C 2.539398 6.260231 8.788102 4.133273 5.437482 19 C 8.174919 11.467680 12.382350 8.029503 9.394257 20 C 3.976432 7.537364 9.529052 4.813575 6.204083 21 C 4.692614 8.592927 10.877543 6.129139 7.179282 22 C 6.063022 9.816740 11.701285 7.012785 8.119419 23 C 6.751544 10.110976 11.320291 6.818582 8.210013 24 C 6.280713 9.233295 10.030031 5.663227 7.369405 25 C 4.968434 7.923018 9.064561 4.532099 6.324445 26 C 5.196115 2.367273 3.612935 2.342013 2.887891 27 C 6.352444 3.616700 2.342122 2.627628 3.656507 28 C 7.499007 4.070732 1.339461 4.009256 4.610972 29 C 7.723544 3.611985 2.343712 4.918385 4.958569 30 C 6.809044 2.344339 3.599316 4.772157 4.416176 31 C 5.508476 1.358185 4.052410 3.662861 3.382533 32 H 8.245935 6.284463 6.279719 4.899087 3.110434 33 H 6.276708 2.707027 5.706330 4.608132 2.128161 34 H 4.198876 4.761284 5.713480 0.969118 3.361277 35 H 2.833450 2.346315 6.086080 3.345493 4.031544 36 H 2.447651 7.109471 10.562905 6.080039 6.841026 37 H 4.415208 8.577329 11.375603 6.623598 7.382778 38 H 6.760813 10.660617 12.741908 8.029910 8.952719 39 H 7.103608 9.694499 9.900786 5.846855 7.722043 40 H 4.904705 7.334311 8.065351 3.682693 5.836874 41 H 6.510432 4.498882 2.587479 2.230355 3.894629 42 H 8.747249 4.499481 2.580169 5.956849 5.918897 43 H 7.236566 2.554084 4.496844 5.736532 5.077256 44 H 3.719171 2.312933 6.376098 3.345705 2.054687 45 H 3.612825 3.890828 6.708397 2.588782 2.049053 46 H 4.228082 4.800592 5.422456 2.540403 5.189315 47 H 3.536850 4.578651 6.415353 3.889756 5.936378 48 H 4.640887 3.726982 4.690208 3.248674 5.187278 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789172 6.651580 0.000000 9 N 9.721744 11.942492 7.610706 0.000000 10 C 1.318245 1.356454 6.091777 10.757604 0.000000 11 C 2.203851 1.314116 5.746167 11.695605 2.078489 12 C 2.430449 3.584107 3.283106 9.918478 3.457619 13 C 3.221843 4.405800 2.963316 9.986806 4.230464 14 C 4.648975 5.823606 2.467782 10.018830 5.719009 15 C 5.703298 6.883005 3.142092 10.299143 6.731297 16 C 4.935981 6.455219 1.300119 8.868127 6.158536 17 C 6.394597 8.085787 2.300853 7.743568 7.658997 18 C 5.661622 7.580939 1.375931 6.846027 6.970920 19 C 8.792120 11.025232 6.468957 1.158634 9.884923 20 C 6.125217 8.232599 2.455164 5.380109 7.419484 21 C 7.069052 9.143619 3.722329 4.820160 8.319668 22 C 7.816443 9.966086 4.862432 3.501065 9.016425 23 C 7.734733 9.966857 5.073006 2.586769 8.902587 24 C 6.876919 9.133832 4.233120 3.505125 8.061412 25 C 6.021291 8.234982 2.855525 4.824524 7.281154 26 C 3.702392 4.172078 4.422300 11.350017 4.319113 27 C 4.082552 4.502903 5.190483 11.583472 4.515741 28 C 5.068567 4.942442 6.532404 12.913163 5.204845 29 C 5.672052 5.102339 7.190797 13.960963 5.690890 30 C 5.400577 4.801274 6.662736 13.776246 5.528790 31 C 4.468174 4.326996 5.338328 12.531549 4.866848 32 H 2.092485 2.143153 6.809888 10.745538 1.076927 33 H 3.226184 2.143895 6.093660 12.474195 3.137062 34 H 3.386246 5.292504 2.029894 8.173751 4.614635 35 H 5.083469 5.901750 3.315724 10.920563 6.032924 36 H 7.280712 8.951983 3.338922 7.695930 8.526000 37 H 7.417303 9.360928 4.060847 5.622471 8.649465 38 H 8.652875 10.755651 5.819696 3.476958 9.817770 39 H 7.105120 9.360097 4.870885 3.484913 8.220664 40 H 5.547948 7.729005 2.501251 5.639040 6.798069 41 H 3.997204 4.827251 4.948755 10.816034 4.534245 42 H 6.587776 5.791727 8.259888 14.972114 6.464721 43 H 6.157776 5.301244 7.411721 14.657556 6.201996 44 H 3.273980 3.914143 3.771802 10.651482 4.104316 45 H 2.579390 4.189949 2.672815 8.938231 3.785601 46 H 5.611727 7.032373 2.938105 9.551416 6.684073 47 H 6.658606 7.847834 3.447500 10.482999 7.723565 48 H 5.917143 6.798889 4.142326 11.246170 6.789012 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417025 1.547131 0.000000 14 C 4.702704 2.531727 1.561680 0.000000 15 C 5.857272 3.896299 2.547964 1.528993 0.000000 16 C 5.373630 2.892307 2.506854 1.498937 2.477774 17 C 7.071939 4.645341 4.779252 3.903468 4.685971 18 C 6.696437 4.258344 4.247306 3.658530 4.333345 19 C 10.704273 8.841627 8.905059 8.891500 9.204082 20 C 7.523774 5.235920 5.261353 4.916231 5.447543 21 C 8.466698 6.264496 6.496411 6.126552 6.741818 22 C 9.421384 7.344410 7.562095 7.319314 7.844904 23 C 9.536825 7.549559 7.604733 7.516076 7.880249 24 C 8.707906 6.719753 6.581232 6.570251 6.810117 25 C 7.670293 5.523560 5.328721 5.212404 5.507990 26 C 3.259594 2.525761 1.516947 2.515474 3.006571 27 C 3.943418 3.625347 2.523349 3.559704 3.579297 28 C 4.531428 4.763601 3.792509 4.700385 4.584066 29 C 4.582501 5.101999 4.331936 5.070118 5.086043 30 C 3.997508 4.386577 3.831888 4.401467 4.703009 31 C 3.290437 3.087006 2.547868 3.127865 3.706353 32 H 3.117408 4.442467 5.132793 6.640833 7.573801 33 H 1.077580 2.830805 3.658677 4.710729 5.873546 34 H 4.603853 2.599573 1.920297 2.527235 3.068574 35 H 4.668584 2.762346 2.159362 1.090497 2.156212 36 H 7.948912 5.591280 5.831113 4.937207 5.689529 37 H 8.607081 6.406943 6.778231 6.291644 7.028669 38 H 10.224508 8.199142 8.518518 8.249810 8.826497 39 H 9.038663 7.190315 6.928524 7.044336 7.142368 40 H 7.165391 5.052521 4.618470 4.582891 4.722881 41 H 4.418952 3.873267 2.715409 3.788725 3.673370 42 H 5.406018 6.148920 5.411199 6.114233 6.043617 43 H 4.481809 5.046262 4.675635 5.087276 5.452004 44 H 2.665270 1.087374 2.178346 2.673545 4.141050 45 H 3.283887 1.087797 2.157248 2.833816 4.199331 46 H 6.142473 4.161625 2.760323 2.154088 1.087939 47 H 6.760138 4.691456 3.500070 2.167305 1.088795 48 H 5.807257 4.235987 2.801827 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366979 0.000000 19 C 7.718653 6.598854 5.687408 0.000000 20 C 3.585556 2.530009 1.466033 4.221485 0.000000 21 C 4.709605 3.022228 2.496051 3.710364 1.397613 22 C 5.960955 4.396481 3.763632 2.447628 2.416317 23 C 6.306992 5.195600 4.259284 1.428138 2.793350 24 C 5.522066 4.930383 3.751822 2.449281 2.415918 25 C 4.142014 3.752913 2.477635 3.712922 1.397101 26 C 3.835456 6.193563 5.732098 10.294077 6.750916 27 C 4.835446 7.200592 6.552165 10.588682 7.394047 28 C 6.077622 8.476375 7.895282 11.935712 8.770096 29 C 6.520183 8.906960 8.515511 12.945042 9.535675 30 C 5.821424 8.120847 7.908253 12.713390 9.053191 31 C 4.491698 6.768304 6.556205 11.450782 7.717603 32 H 7.019735 8.422490 7.637412 9.956756 7.914747 33 H 5.498908 7.237826 7.041702 11.446378 8.022505 34 H 2.529523 4.276037 3.264161 7.120492 3.851947 35 H 2.116087 4.252486 4.323019 9.779634 5.689175 36 H 3.481331 1.075996 2.203986 6.591135 2.927953 37 H 4.814710 2.731869 2.718731 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663077 3.397059 39 H 6.161831 5.866955 4.619032 2.666453 3.396344 40 H 3.756428 4.016532 2.671388 4.586375 2.141196 41 H 4.860430 7.124751 6.299117 9.863616 6.960377 42 H 7.577934 9.966664 9.588025 13.970041 10.605069 43 H 6.462003 8.660911 8.591095 13.577659 9.806504 44 H 3.060618 4.679188 4.609138 9.551286 5.750790 45 H 2.612803 3.914401 3.434879 7.858002 4.297234 46 H 2.746471 4.795066 4.156545 8.493010 5.033079 47 H 2.700470 4.527343 4.398604 9.380606 5.563025 48 H 3.426835 5.714410 5.382092 10.168008 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405171 1.397839 0.000000 24 C 2.778975 2.417170 1.396741 0.000000 25 C 2.406672 2.780412 2.406076 1.382414 0.000000 26 C 8.006721 9.053887 9.029213 7.937256 6.724681 27 C 8.714695 9.636464 9.416512 8.208703 7.112188 28 C 10.091510 11.018842 10.782756 9.556880 8.478996 29 C 10.813082 11.837581 11.731418 10.566267 9.411055 30 C 10.258628 11.376340 11.430807 10.364243 9.128761 31 C 8.899557 10.035880 10.144043 9.126346 7.864611 32 H 8.766240 9.322856 9.097497 8.272134 7.647449 33 H 8.957889 10.007949 10.220205 9.410077 8.289031 34 H 5.171737 6.047482 5.879174 4.757086 3.587595 35 H 6.790270 8.055139 8.380814 7.520630 6.149028 36 H 2.920029 4.238648 5.259850 5.269690 4.275326 37 H 1.081306 2.128749 3.380929 3.860036 3.390232 38 H 2.142269 1.080354 2.148095 3.394239 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139817 1.079923 41 H 8.304931 9.114504 8.760825 7.496296 6.497325 42 H 11.888733 12.904878 12.773573 11.589020 10.452522 43 H 10.959306 12.127323 12.268062 11.252480 9.987165 44 H 6.678130 7.855389 8.218793 7.485594 6.241777 45 H 5.251075 6.310048 6.565206 5.828761 4.665916 46 H 6.391693 7.365625 7.231936 6.067397 4.845293 47 H 6.770599 7.910660 8.043909 7.063558 5.760967 48 H 7.795468 8.883880 8.868130 7.746128 6.474172 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382614 0.000000 30 C 2.436440 2.783111 2.378410 1.387518 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219404 5.217190 5.837697 6.421904 6.417045 33 H 3.299356 4.156644 4.572556 4.310206 3.475501 34 H 3.183459 3.589351 4.971575 5.853321 5.616077 35 H 2.703271 3.936453 4.873797 4.939446 4.025445 36 H 7.237588 8.269570 9.538234 9.933417 9.099139 37 H 8.289511 9.135565 10.493401 11.097894 10.419965 38 H 10.022313 10.652032 12.034720 12.820195 12.310170 39 H 8.176283 8.266899 9.568579 10.673180 10.610417 40 H 5.921094 6.188386 7.535800 8.523231 8.337639 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894344 3.393713 2.137986 1.079633 2.159456 43 H 3.399035 3.862465 3.373383 2.160341 1.079989 44 H 2.875980 4.168974 5.145561 5.204559 4.236076 45 H 3.446105 4.434938 5.672222 6.126191 5.453389 46 H 3.356488 3.618688 4.725472 5.487683 5.321962 47 H 3.999971 4.622963 5.535490 5.919122 5.450307 48 H 2.664976 3.048430 3.806702 4.220461 3.951926 31 32 33 34 35 31 C 0.000000 32 H 5.842007 0.000000 33 H 2.878340 4.148060 0.000000 34 H 4.418748 5.252830 5.157687 0.000000 35 H 2.790458 7.032579 4.431212 3.528522 0.000000 36 H 7.750792 9.266420 8.091063 5.310262 5.194023 37 H 9.043803 9.166910 9.002321 5.702560 6.803445 38 H 10.955903 10.101565 10.795768 7.067895 8.924629 39 H 9.443327 8.329732 9.800524 5.026512 8.055896 40 H 7.130435 7.186671 7.784756 2.795164 5.600134 41 H 3.357011 5.088610 4.841917 3.145992 4.416495 42 H 3.376704 7.120401 5.082403 6.901671 5.937991 43 H 2.127786 7.110563 3.742429 6.533515 4.513877 44 H 2.948580 5.147008 2.581321 3.520629 2.464777 45 H 4.132131 4.646099 3.732569 2.361638 3.245273 46 H 4.347509 7.416438 6.336820 2.607530 3.053049 47 H 4.501457 8.586360 6.693989 3.903188 2.518041 48 H 3.199096 7.636107 5.733023 3.698599 2.478221 36 37 38 39 40 36 H 0.000000 37 H 2.297300 0.000000 38 H 4.700331 2.456135 0.000000 39 H 6.281169 4.940366 4.283845 0.000000 40 H 4.740899 4.280255 4.940612 2.472529 0.000000 41 H 8.198204 8.838696 10.154466 7.450085 5.522649 42 H 10.988254 12.176655 13.891996 11.657925 9.545063 43 H 9.585861 11.034350 13.026409 11.553234 9.242451 44 H 5.546364 6.652836 8.645547 8.045792 5.849784 45 H 4.817992 5.401899 7.141793 6.379176 4.346118 46 H 5.810440 6.836001 8.392481 6.285618 3.953933 47 H 5.427321 6.972968 8.846563 7.466419 5.083499 48 H 6.717019 8.086100 9.876452 7.999754 5.623568 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940527 2.521894 0.000000 44 H 4.625734 6.213784 4.689130 0.000000 45 H 4.473064 7.183195 6.118077 1.769820 0.000000 46 H 3.387645 6.440862 6.184001 4.647815 4.310893 47 H 4.739944 6.824265 6.074678 4.784551 4.893279 48 H 3.332804 5.111106 4.706329 4.428239 4.766198 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766834 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395149 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113358471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715332647 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000011 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000021 -0.000009 0.000009 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000872 -0.000001421 -0.000001805 2 9 -0.000000434 -0.000000459 -0.000000380 3 9 0.000002223 0.000001871 0.000001268 4 8 0.000000352 0.000000754 0.000000288 5 7 -0.000000697 0.000000268 0.000000732 6 7 -0.000001377 0.000001027 0.000001455 7 7 -0.000001797 0.000001267 0.000001109 8 7 0.000000814 -0.000000630 -0.000000320 9 7 -0.000001071 0.000000258 0.000001327 10 6 -0.000001705 0.000001197 0.000001843 11 6 -0.000000072 0.000000285 0.000001681 12 6 -0.000000942 -0.000000311 0.000000071 13 6 0.000000079 -0.000000325 0.000000176 14 6 0.000001011 -0.000000129 -0.000000580 15 6 0.000001816 -0.000000221 -0.000001230 16 6 -0.000000361 -0.000000821 -0.000001410 17 6 -0.000000992 -0.000001103 -0.000001620 18 6 -0.000000107 -0.000001033 -0.000001028 19 6 -0.000001700 0.000001046 -0.000000529 20 6 -0.000000610 -0.000001060 -0.000000162 21 6 -0.000001005 -0.000000710 -0.000000398 22 6 -0.000000505 -0.000001112 -0.000000516 23 6 -0.000001253 -0.000000205 0.000000500 24 6 -0.000000320 0.000000216 0.000001303 25 6 -0.000000122 -0.000000029 0.000000179 26 6 0.000001026 0.000000572 0.000000211 27 6 0.000001110 0.000000892 0.000000064 28 6 0.000001770 0.000001242 0.000000561 29 6 0.000001874 0.000000549 0.000000570 30 6 0.000001210 0.000000070 -0.000000225 31 6 0.000001380 -0.000000296 -0.000000647 32 1 -0.000001210 0.000001814 0.000002341 33 1 -0.000001286 0.000000348 0.000000437 34 1 0.000000318 0.000000310 0.000000396 35 1 0.000000469 -0.000000893 -0.000001255 36 1 -0.000001217 -0.000002043 -0.000001288 37 1 -0.000002136 -0.000001240 -0.000001047 38 1 -0.000002017 -0.000000964 -0.000000312 39 1 0.000000182 0.000000718 0.000000731 40 1 0.000000359 0.000000262 -0.000000217 41 1 0.000001642 0.000001114 0.000000874 42 1 0.000002004 0.000001121 0.000000316 43 1 0.000000738 0.000000104 -0.000000466 44 1 -0.000001055 -0.000000619 -0.000000237 45 1 -0.000001086 -0.000000216 0.000000145 46 1 0.000002113 -0.000000199 -0.000000513 47 1 0.000001556 -0.000001078 -0.000001395 48 1 0.000001902 -0.000000188 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000001040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001016 RMS 0.000000186 Search for a local minimum. Step number 163 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 DE= -9.14D-11 DEPred=-1.76D-10 R= 5.19D-01 Trust test= 5.19D-01 RLast= 3.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00216 0.00316 0.00426 0.00530 0.00631 Eigenvalues --- 0.00715 0.00856 0.01103 0.01415 0.01514 Eigenvalues --- 0.01582 0.01728 0.01879 0.01943 0.02053 Eigenvalues --- 0.02059 0.02091 0.02127 0.02152 0.02187 Eigenvalues --- 0.02207 0.02233 0.02253 0.02282 0.02323 Eigenvalues --- 0.02342 0.02397 0.02408 0.02649 0.02784 Eigenvalues --- 0.02812 0.03481 0.03845 0.04438 0.04576 Eigenvalues --- 0.04701 0.05066 0.05242 0.05422 0.05544 Eigenvalues --- 0.05626 0.05684 0.06018 0.06395 0.07136 Eigenvalues --- 0.08013 0.08210 0.08622 0.09165 0.11569 Eigenvalues --- 0.12523 0.13646 0.13989 0.14112 0.14354 Eigenvalues --- 0.14533 0.15059 0.15159 0.15269 0.15446 Eigenvalues --- 0.15701 0.15839 0.15939 0.16462 0.17183 Eigenvalues --- 0.17759 0.18537 0.19204 0.19513 0.20128 Eigenvalues --- 0.21201 0.21412 0.22011 0.22207 0.22381 Eigenvalues --- 0.22946 0.23648 0.23870 0.24147 0.24405 Eigenvalues --- 0.24596 0.25100 0.25820 0.26616 0.27263 Eigenvalues --- 0.27680 0.28890 0.29532 0.30077 0.31772 Eigenvalues --- 0.33675 0.34230 0.35347 0.35994 0.36998 Eigenvalues --- 0.37472 0.37886 0.38836 0.39235 0.41466 Eigenvalues --- 0.42026 0.43355 0.44038 0.44599 0.45551 Eigenvalues --- 0.45788 0.46174 0.46340 0.47421 0.47801 Eigenvalues --- 0.48532 0.48709 0.49080 0.49309 0.49590 Eigenvalues --- 0.49853 0.49970 0.50811 0.51901 0.52413 Eigenvalues --- 0.52700 0.54387 0.54515 0.55184 0.57987 Eigenvalues --- 0.59022 0.60246 0.60808 0.62030 0.62278 Eigenvalues --- 0.63703 0.64114 0.64745 0.66631 0.67869 Eigenvalues --- 0.73101 0.75694 1.32616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.72836650D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81161 0.18839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53122 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 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0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 -0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 -0.00000 0.00000 0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 -0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 -0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.986277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064256 6.675678 2 9 0 -1.752087 11.004198 3.035851 3 9 0 2.296320 9.258793 -0.100029 4 8 0 1.182299 8.323107 4.443768 5 7 0 1.088869 11.261551 5.002159 6 7 0 2.345380 11.047030 5.440344 7 7 0 2.230174 12.965975 4.247761 8 7 0 -0.469176 7.321267 6.504810 9 7 0 3.560773 4.031862 12.060180 10 6 0 2.985817 12.095766 4.963099 11 6 0 1.043363 12.403346 4.290510 12 6 0 0.041205 10.303145 5.229384 13 6 0 0.060701 9.131444 4.219259 14 6 0 -1.251240 8.299383 4.378402 15 6 0 -1.236362 7.070975 3.468122 16 6 0 -1.416648 7.872525 5.805722 17 6 0 -2.172765 7.350927 8.051042 18 6 0 -0.872586 7.022496 7.785896 19 6 0 2.813048 4.542573 11.337328 20 6 0 0.073906 6.393682 8.712179 21 6 0 -0.174355 6.353326 10.086973 22 6 0 0.717546 5.746440 10.949452 23 6 0 1.888253 5.170110 10.448213 24 6 0 2.150192 5.213579 9.076943 25 6 0 1.249499 5.820095 8.221396 26 6 0 0.169081 9.642184 2.794995 27 6 0 1.207095 9.217002 1.972982 28 6 0 1.289291 9.684022 0.674070 29 6 0 0.369480 10.570375 0.144972 30 6 0 -0.666694 11.007044 0.957910 31 6 0 -0.744667 10.537904 2.253328 32 1 0 4.037235 12.242227 5.144324 33 1 0 0.133754 12.770101 3.844098 34 1 0 1.064420 7.914942 5.314800 35 1 0 -2.087819 8.945204 4.109634 36 1 0 -2.732575 7.191855 8.956071 37 1 0 -1.064049 6.817184 10.490092 38 1 0 0.522166 5.721156 12.011691 39 1 0 3.056745 4.769672 8.691765 40 1 0 1.444439 5.849683 7.159624 41 1 0 1.945718 8.532846 2.358655 42 1 0 0.472465 10.911537 -0.874150 43 1 0 -1.409207 11.707133 0.604461 44 1 0 -0.910996 10.826164 5.183063 45 1 0 0.174135 9.901055 6.231360 46 1 0 -0.369850 6.454997 3.699075 47 1 0 -2.138617 6.477993 3.608783 48 1 0 -1.178036 7.372881 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664163 4.216764 4.771021 0.000000 5 N 5.382781 3.464625 5.612602 2.992488 0.000000 6 N 6.163559 4.751069 5.822022 3.125008 1.347904 7 N 7.502774 4.601706 5.714092 4.763683 2.185579 8 N 2.552343 5.219532 7.417942 2.824703 4.495697 9 N 9.330555 12.580877 13.296253 9.059893 10.401652 10 C 7.340825 5.230062 5.844578 4.213708 2.072644 11 C 6.332952 3.368431 5.543911 4.085479 1.346184 12 C 3.972972 2.918726 5.880379 2.416575 1.437975 13 C 3.996030 2.862493 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749583 3.990373 5.477051 2.893033 5.031987 16 C 1.734580 4.194292 7.112367 2.968580 4.290551 17 C 1.713660 6.218963 9.489606 5.021356 5.935227 18 C 2.539399 6.260223 8.788106 4.133275 5.437470 19 C 8.174918 11.467675 12.382361 8.029505 9.394244 20 C 3.976433 7.537360 9.529061 4.813579 6.204075 21 C 4.692614 8.592914 10.877545 6.129136 7.179258 22 C 6.063022 9.816730 11.701290 7.012783 8.119397 23 C 6.751544 10.110972 11.320303 6.818586 8.210004 24 C 6.280715 9.233300 10.030051 5.663240 7.369412 25 C 4.968435 7.923024 9.064579 4.532114 6.324455 26 C 5.196106 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610979 29 C 7.723533 3.611985 2.343712 4.918388 4.958580 30 C 6.809029 2.344339 3.599315 4.772159 4.416189 31 C 5.508461 1.358186 4.052408 3.662861 3.382542 32 H 8.245914 6.284475 6.279722 4.899076 3.110434 33 H 6.276690 2.707041 5.706322 4.608123 2.128162 34 H 4.198876 4.761284 5.713483 0.969119 3.361270 35 H 2.833448 2.346313 6.086073 3.345493 4.031552 36 H 2.447653 7.109452 10.562905 6.080037 6.841000 37 H 4.415205 8.577307 11.375597 6.623588 7.382741 38 H 6.760814 10.660603 12.741910 8.029905 8.952690 39 H 7.103610 9.694511 9.900813 5.846874 7.722061 40 H 4.904706 7.334324 8.065377 3.682719 5.836900 41 H 6.510431 4.498883 2.587479 2.230358 3.894629 42 H 8.747238 4.499481 2.580169 5.956852 5.918908 43 H 7.236548 2.554084 4.496844 5.736533 5.077270 44 H 3.719150 2.312931 6.376096 3.345704 2.054689 45 H 3.612798 3.890827 6.708402 2.588783 2.049054 46 H 4.228103 4.800591 5.422446 2.540388 5.189301 47 H 3.536865 4.578667 6.415356 3.889747 5.936378 48 H 4.640892 3.726992 4.690214 3.248679 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651577 0.000000 9 N 9.721728 11.942477 7.610704 0.000000 10 C 1.318245 1.356455 6.091772 10.757587 0.000000 11 C 2.203851 1.314115 5.746165 11.695592 2.078488 12 C 2.430450 3.584108 3.283107 9.918473 3.457620 13 C 3.221843 4.405797 2.963318 9.986806 4.230461 14 C 4.648974 5.823606 2.467781 10.018828 5.719008 15 C 5.703293 6.883003 3.142084 10.299135 6.731291 16 C 4.935974 6.455214 1.300119 8.868126 6.158529 17 C 6.394572 8.085764 2.300854 7.743567 7.658972 18 C 5.661607 7.580927 1.375931 6.846026 6.970905 19 C 8.792105 11.025217 6.468955 1.158634 9.884906 20 C 6.125206 8.232591 2.455164 5.380107 7.419473 21 C 7.069023 9.143593 3.722328 4.820157 8.319639 22 C 7.816417 9.966062 4.862431 3.501062 9.016397 23 C 7.734721 9.966846 5.073005 2.586768 8.902574 24 C 6.876925 9.133840 4.233121 3.505125 8.061419 25 C 6.021300 8.234992 2.855527 4.824524 7.281164 26 C 3.702397 4.172076 4.422302 11.350020 4.319114 27 C 4.082560 4.502900 5.190487 11.583481 4.515743 28 C 5.068578 4.942443 6.532407 12.913173 5.204852 29 C 5.672067 5.102348 7.190798 13.960970 5.690904 30 C 5.400592 4.801288 6.662736 13.776249 5.528805 31 C 4.468184 4.327004 5.338328 12.531550 4.866858 32 H 2.092486 2.143154 6.809883 10.745519 1.076928 33 H 3.226183 2.143895 6.093660 12.474184 3.137062 34 H 3.386236 5.292493 2.029899 8.173753 4.614624 35 H 5.083475 5.901757 3.315726 10.920563 6.032929 36 H 7.280683 8.951956 3.338923 7.695926 8.525971 37 H 7.417261 9.360888 4.060844 5.622470 8.649422 38 H 8.652840 10.755617 5.819696 3.476952 9.817733 39 H 7.105140 9.360116 4.870887 3.484914 8.220684 40 H 5.547976 7.729032 2.501253 5.639042 6.798097 41 H 3.997207 4.827242 4.948761 10.816046 4.534240 42 H 6.587792 5.791737 8.259889 14.972123 6.464736 43 H 6.157793 5.301264 7.411720 14.657557 6.202015 44 H 3.273982 3.914145 3.771805 10.651478 4.104319 45 H 2.579393 4.189952 2.672813 8.938226 3.785604 46 H 5.611707 7.032354 2.938101 9.551411 6.684051 47 H 6.658599 7.847836 3.447480 10.482973 7.723560 48 H 5.917151 6.798897 4.142323 11.246169 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531728 1.561680 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477773 17 C 7.071917 4.645321 4.779244 3.903468 4.685977 18 C 6.696426 4.258335 4.247304 3.658529 4.333343 19 C 10.704260 8.841622 8.905058 8.891497 9.204072 20 C 7.523766 5.235917 5.261354 4.916231 5.447537 21 C 8.466674 6.264480 6.496404 6.126549 6.741816 22 C 9.421362 7.344397 7.562089 7.319312 7.844900 23 C 9.536815 7.549556 7.604734 7.516074 7.880240 24 C 8.707913 6.719762 6.581241 6.570252 6.810106 25 C 7.670303 5.523571 5.328731 5.212405 5.507978 26 C 3.259594 2.525762 1.516947 2.515473 3.006574 27 C 3.943417 3.625349 2.523350 3.559702 3.579295 28 C 4.531429 4.763604 3.792511 4.700383 4.584066 29 C 4.582509 5.102002 4.331937 5.070115 5.086045 30 C 3.997521 4.386580 3.831889 4.401464 4.703013 31 C 3.290446 3.087008 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132790 6.640830 7.573793 33 H 1.077581 2.830805 3.658675 4.710733 5.873552 34 H 4.603845 2.599572 1.920297 2.527235 3.068567 35 H 4.668593 2.762352 2.159362 1.090497 2.156212 36 H 7.948887 5.591259 5.831105 4.937208 5.689539 37 H 8.607044 6.406915 6.778216 6.291638 7.028668 38 H 10.224477 8.199124 8.518510 8.249807 8.826495 39 H 9.038680 7.190333 6.928539 7.044338 7.142354 40 H 7.165415 5.052545 4.618488 4.582893 4.722863 41 H 4.418946 3.873269 2.715411 3.788724 3.673367 42 H 5.406027 6.148923 5.411201 6.114230 6.043619 43 H 4.481826 5.046265 4.675635 5.087273 5.452008 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199326 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807269 4.235995 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710363 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712921 1.397101 26 C 3.835454 6.193556 5.732096 10.294078 6.750918 27 C 4.835446 7.200590 6.552167 10.588689 7.394053 28 C 6.077621 8.476372 7.895284 11.935720 8.770102 29 C 6.520180 8.906952 8.515509 12.945048 9.535679 30 C 5.821419 8.120835 7.908249 12.713391 9.053192 31 C 4.491694 6.768292 6.556201 11.450781 7.717603 32 H 7.019729 8.422465 7.637397 9.956737 7.914736 33 H 5.498906 7.237807 7.041693 11.446367 8.022500 34 H 2.529526 4.276038 3.264164 7.120492 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203985 6.591132 2.927952 37 H 4.814706 2.731867 2.718729 4.574226 2.152968 38 H 6.848462 5.060192 4.636395 2.663075 3.397059 39 H 6.161833 5.866956 4.619032 2.666451 3.396344 40 H 3.756429 4.016531 2.671388 4.586375 2.141196 41 H 4.860433 7.124753 6.299123 9.863626 6.960386 42 H 7.577931 9.966656 9.588024 13.970048 10.605073 43 H 6.461996 8.660896 8.591088 13.577658 9.806502 44 H 3.060616 4.679170 4.609132 9.551282 5.750790 45 H 2.612794 3.914375 3.434866 7.857996 4.297228 46 H 2.746477 4.795082 4.156550 8.493004 5.033080 47 H 2.700463 4.527345 4.398590 9.380578 5.563004 48 H 3.426835 5.714414 5.382091 10.168005 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006715 9.053883 9.029216 7.937267 6.724693 27 C 8.714694 9.636465 9.416520 8.208720 7.112204 28 C 10.091509 11.018844 10.782765 9.556897 8.479012 29 C 10.813078 11.837579 11.731424 10.566281 9.411069 30 C 10.258620 11.376334 11.430809 10.364254 9.128771 31 C 8.899548 10.035874 10.144044 9.126355 7.864620 32 H 8.766210 9.322826 9.097483 8.272141 7.647459 33 H 8.957869 10.007930 10.220198 9.410085 8.289041 34 H 5.171735 6.047481 5.879178 4.757098 3.587609 35 H 6.790269 8.055139 8.380815 7.520632 6.149031 36 H 2.920028 4.238647 5.259847 5.269687 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304934 9.114508 8.760836 7.496315 6.497344 42 H 11.888730 12.904877 12.773580 11.589035 10.452537 43 H 10.959295 12.127315 12.268063 11.252489 9.987173 44 H 6.678117 7.855379 8.218792 7.485605 6.241789 45 H 5.251055 6.310032 6.565203 5.828771 4.665928 46 H 6.391698 7.365627 7.231931 6.067388 4.845284 47 H 6.770585 7.910642 8.043882 7.063526 5.760934 48 H 7.795468 8.883880 8.868127 7.746125 6.474168 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219405 5.217192 5.837704 6.421918 6.417062 33 H 3.299353 4.156639 4.572551 4.310208 3.475509 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237581 8.269568 9.538231 9.933409 9.099127 37 H 8.289497 9.135556 10.493391 11.097881 10.419948 38 H 10.022306 10.652030 12.034718 12.820189 12.310161 39 H 8.176300 8.266922 9.568603 10.673202 10.610435 40 H 5.921114 6.188410 7.535824 8.523252 8.337656 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236074 45 H 3.446106 4.434943 5.672226 6.126196 5.453391 46 H 3.356481 3.618676 4.725463 5.487676 5.321958 47 H 3.999978 4.622964 5.535496 5.919132 5.450320 48 H 2.664988 3.048438 3.806709 4.220469 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842017 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252817 5.157681 0.000000 35 H 2.790453 7.032584 4.431223 3.528523 0.000000 36 H 7.750780 9.266391 8.091040 5.310262 5.194024 37 H 9.043785 9.166866 9.002288 5.702552 6.803441 38 H 10.955892 10.101525 10.795742 7.067891 8.924629 39 H 9.443342 8.329753 9.800542 5.026527 8.055900 40 H 7.130452 7.186699 7.784779 2.795189 5.600137 41 H 3.357011 5.088605 4.841909 3.145996 4.416491 42 H 3.376704 7.120418 5.082406 6.901674 5.937982 43 H 2.127786 7.110584 3.742442 6.533517 4.513869 44 H 2.948578 5.147012 2.581322 3.520630 2.464787 45 H 4.132132 4.646104 3.732569 2.361638 3.245275 46 H 4.347505 7.416413 6.336812 2.607516 3.053049 47 H 4.501470 8.586351 6.694002 3.903174 2.518047 48 H 3.199106 7.636112 5.733035 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297299 0.000000 38 H 4.700331 2.456139 0.000000 39 H 6.281167 4.940367 4.283844 0.000000 40 H 4.740896 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838692 10.154468 7.450111 5.522676 42 H 10.988246 12.176642 13.891991 11.657948 9.545084 43 H 9.585845 11.034330 13.026397 11.553250 9.242466 44 H 5.546344 6.652811 8.645531 8.045810 5.849806 45 H 4.817964 5.401866 7.141772 6.379195 4.346143 46 H 5.810460 6.836008 8.392485 6.285605 3.953916 47 H 5.427327 6.972960 8.846549 7.466382 5.083457 48 H 6.717025 8.086099 9.876453 7.999751 5.623562 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213782 4.689128 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387630 6.440856 6.183998 4.647813 4.310882 47 H 4.739941 6.824277 6.074693 4.784559 4.893270 48 H 3.332810 5.111113 4.706336 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116434981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718409126 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000002 0.000006 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000440 -0.000001651 -0.000001626 2 9 0.000000148 -0.000000609 -0.000000678 3 9 0.000002407 0.000001719 0.000001085 4 8 0.000000588 0.000000547 0.000000378 5 7 -0.000001127 0.000000537 0.000000713 6 7 -0.000001048 0.000000755 0.000001438 7 7 -0.000001615 0.000000935 0.000001577 8 7 -0.000000086 -0.000000559 -0.000000511 9 7 -0.000001191 0.000000453 0.000000969 10 6 -0.000001339 0.000001373 0.000001849 11 6 -0.000001072 0.000000596 0.000000851 12 6 -0.000000740 -0.000000203 0.000000079 13 6 0.000000355 0.000000061 -0.000000055 14 6 0.000000665 -0.000000515 -0.000000790 15 6 0.000001647 -0.000000422 -0.000001019 16 6 0.000000285 -0.000000887 -0.000000816 17 6 -0.000000693 -0.000001608 -0.000001420 18 6 -0.000000426 -0.000000807 -0.000000902 19 6 -0.000001144 0.000000229 0.000000529 20 6 -0.000000641 -0.000000577 -0.000000406 21 6 -0.000001308 -0.000000953 -0.000000636 22 6 -0.000001507 -0.000000621 -0.000000244 23 6 -0.000000957 -0.000000007 0.000000339 24 6 -0.000000305 0.000000299 0.000000352 25 6 -0.000000184 0.000000040 0.000000039 26 6 0.000000744 0.000000353 0.000000062 27 6 0.000001413 0.000000935 0.000000529 28 6 0.000001842 0.000001127 0.000000620 29 6 0.000001656 0.000000834 0.000000349 30 6 0.000001125 0.000000226 -0.000000124 31 6 0.000000605 -0.000000011 -0.000000194 32 1 -0.000001545 0.000001707 0.000002399 33 1 -0.000001036 0.000000121 0.000000614 34 1 0.000000318 0.000000371 0.000000265 35 1 0.000000494 -0.000000881 -0.000001156 36 1 -0.000001126 -0.000001894 -0.000001758 37 1 -0.000001662 -0.000001442 -0.000000948 38 1 -0.000001962 -0.000000915 -0.000000347 39 1 0.000000121 0.000000759 0.000000780 40 1 0.000000387 0.000000247 0.000000206 41 1 0.000001544 0.000001174 0.000000796 42 1 0.000002040 0.000001012 0.000000437 43 1 0.000000995 -0.000000087 -0.000000366 44 1 -0.000000867 -0.000000498 -0.000000252 45 1 -0.000000989 -0.000000174 0.000000128 46 1 0.000001767 -0.000000024 -0.000000648 47 1 0.000001847 -0.000000833 -0.000001549 48 1 0.000002019 -0.000000232 -0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000040 Search for a local minimum. Step number 164 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 67 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 93 94 95 96 98 99 100 101 102 103 104 105 106 107 109 110 111 112 114 115 116 117 118 120 123 124 125 126 127 128 129 132 133 134 135 136 137 139 140 141 142 143 144 145 146 147 148 149 150 151 153 154 155 156 157 158 159 160 161 162 163 164 DE= -3.41D-11 DEPred=-2.99D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00353 0.00450 0.00620 0.00741 Eigenvalues --- 0.00823 0.01021 0.01185 0.01444 0.01558 Eigenvalues --- 0.01592 0.01747 0.01877 0.01935 0.01975 Eigenvalues --- 0.02068 0.02094 0.02128 0.02161 0.02188 Eigenvalues --- 0.02212 0.02233 0.02272 0.02298 0.02319 Eigenvalues --- 0.02353 0.02399 0.02428 0.02652 0.02765 Eigenvalues --- 0.02907 0.03896 0.04129 0.04269 0.04563 Eigenvalues --- 0.04807 0.05115 0.05232 0.05498 0.05561 Eigenvalues --- 0.05585 0.05774 0.05988 0.06294 0.06834 Eigenvalues --- 0.07899 0.08389 0.08740 0.09104 0.11555 Eigenvalues --- 0.11991 0.13246 0.13648 0.13793 0.14277 Eigenvalues --- 0.14511 0.15035 0.15143 0.15217 0.15382 Eigenvalues --- 0.15667 0.15891 0.15947 0.16295 0.16876 Eigenvalues --- 0.17890 0.18143 0.19045 0.19619 0.20321 Eigenvalues --- 0.21166 0.21436 0.22136 0.22304 0.22329 Eigenvalues --- 0.22895 0.23441 0.23679 0.23966 0.24367 Eigenvalues --- 0.24870 0.25392 0.25785 0.26360 0.27225 Eigenvalues --- 0.27723 0.28749 0.29426 0.30936 0.32137 Eigenvalues --- 0.33380 0.34207 0.34953 0.35451 0.35771 Eigenvalues --- 0.36808 0.38023 0.38350 0.39723 0.40982 Eigenvalues --- 0.42452 0.43547 0.44291 0.44575 0.44775 Eigenvalues --- 0.45726 0.46086 0.46193 0.47329 0.47823 Eigenvalues --- 0.48415 0.48698 0.48827 0.49456 0.49684 Eigenvalues --- 0.50235 0.50649 0.51253 0.51789 0.52528 Eigenvalues --- 0.53892 0.54117 0.55682 0.57786 0.58900 Eigenvalues --- 0.60071 0.60842 0.62004 0.62127 0.63563 Eigenvalues --- 0.63920 0.64623 0.66133 0.67790 0.68979 Eigenvalues --- 0.73417 0.75702 1.32720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.19286010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96660679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 0.00000 0.00000 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2.09480 A77 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07659 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 -0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00000 0.00000 3.14250 D1 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D2 3.13545 -0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95341 -0.00000 0.00000 -0.00000 -0.00000 -0.95341 D7 -3.03070 0.00000 0.00000 -0.00000 -0.00000 -3.03070 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07641 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00874 -0.00000 0.00000 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0.01033 D29 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.20655 0.00000 0.00000 0.00000 0.00000 1.20655 D31 -2.96044 0.00000 0.00000 0.00000 0.00000 -2.96044 D32 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D33 -2.96093 -0.00000 0.00000 0.00000 0.00000 -2.96093 D34 -0.84474 -0.00000 0.00000 0.00000 0.00000 -0.84474 D35 1.26426 -0.00000 0.00000 0.00000 0.00000 1.26426 D36 -0.87818 0.00000 0.00000 0.00000 0.00000 -0.87818 D37 1.23800 0.00000 0.00000 0.00000 0.00000 1.23801 D38 -2.93618 -0.00000 0.00000 0.00000 0.00000 -2.93618 D39 -0.96035 -0.00000 0.00000 -0.00000 -0.00000 -0.96035 D40 1.16495 -0.00000 0.00000 -0.00000 -0.00000 1.16495 D41 -3.05618 0.00000 0.00000 -0.00000 -0.00000 -3.05618 D42 -3.07239 -0.00000 0.00000 -0.00000 -0.00000 -3.07239 D43 -0.94709 -0.00000 0.00000 -0.00000 -0.00000 -0.94709 D44 1.11497 0.00000 0.00000 -0.00000 -0.00000 1.11497 D45 1.08631 -0.00000 0.00000 -0.00000 -0.00000 1.08631 D46 -3.07157 -0.00000 0.00000 -0.00000 -0.00000 -3.07157 D47 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0.00000 -0.00000 -0.00000 -3.14145 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D87 -3.11500 -0.00000 0.00000 -0.00000 -0.00000 -3.11500 D88 0.01678 -0.00000 0.00000 -0.00000 -0.00000 0.01678 D89 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D90 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D91 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D92 -3.12998 -0.00000 0.00000 -0.00000 -0.00000 -3.12998 D93 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D94 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D95 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13901 -0.00000 0.00000 0.00000 0.00000 3.13901 D97 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 -0.00000 0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.163341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064249 6.675676 2 9 0 -1.752085 11.004202 3.035854 3 9 0 2.296314 9.258788 -0.100033 4 8 0 1.182298 8.323105 4.443766 5 7 0 1.088872 11.261549 5.002158 6 7 0 2.345384 11.047027 5.440341 7 7 0 2.230178 12.965973 4.247760 8 7 0 -0.469176 7.321270 6.504811 9 7 0 3.560773 4.031867 12.060183 10 6 0 2.985822 12.095763 4.963097 11 6 0 1.043367 12.403345 4.290510 12 6 0 0.041208 10.303144 5.229384 13 6 0 0.060702 9.131444 4.219258 14 6 0 -1.251241 8.299385 4.378403 15 6 0 -1.236366 7.070978 3.468121 16 6 0 -1.416648 7.872525 5.805723 17 6 0 -2.172767 7.350920 8.051041 18 6 0 -0.872586 7.022495 7.785896 19 6 0 2.813049 4.542577 11.337330 20 6 0 0.073906 6.393683 8.712180 21 6 0 -0.174361 6.353317 10.086973 22 6 0 0.717541 5.746433 10.949452 23 6 0 1.888253 5.170113 10.448215 24 6 0 2.150199 5.213592 9.076946 25 6 0 1.249505 5.820107 8.221399 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207092 9.216999 1.972980 28 6 0 1.289288 9.684019 0.674068 29 6 0 0.369478 10.570375 0.144971 30 6 0 -0.666694 11.007046 0.957911 31 6 0 -0.744666 10.537905 2.253329 32 1 0 4.037240 12.242223 5.144321 33 1 0 0.133758 12.770101 3.844100 34 1 0 1.064420 7.914941 5.314799 35 1 0 -2.087819 8.945207 4.109637 36 1 0 -2.732579 7.191846 8.956068 37 1 0 -1.064060 6.817165 10.490090 38 1 0 0.522155 5.721140 12.011690 39 1 0 3.056756 4.769693 8.691770 40 1 0 1.444450 5.849702 7.159628 41 1 0 1.945715 8.532842 2.358652 42 1 0 0.472462 10.911536 -0.874151 43 1 0 -1.409205 11.707137 0.604463 44 1 0 -0.910993 10.826164 5.183065 45 1 0 0.174139 9.901054 6.231360 46 1 0 -0.369856 6.454996 3.699074 47 1 0 -2.138624 6.477999 3.608781 48 1 0 -1.178038 7.372884 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818801 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664165 4.216764 4.771021 0.000000 5 N 5.382788 3.464623 5.612603 2.992488 0.000000 6 N 6.163566 4.751067 5.822023 3.125009 1.347904 7 N 7.502781 4.601704 5.714096 4.763685 2.185579 8 N 2.552343 5.219531 7.417942 2.824703 4.495696 9 N 9.330555 12.580876 13.296256 9.059894 10.401650 10 C 7.340832 5.230060 5.844581 4.213709 2.072644 11 C 6.332959 3.368429 5.543914 4.085481 1.346184 12 C 3.972978 2.918725 5.880380 2.416575 1.437975 13 C 3.996033 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749578 3.990372 5.477049 2.893034 5.031987 16 C 1.734580 4.194292 7.112367 2.968580 4.290552 17 C 1.713660 6.218966 9.489607 5.021358 5.935233 18 C 2.539399 6.260224 8.788106 4.133276 5.437472 19 C 8.174918 11.467674 12.382364 8.029506 9.394242 20 C 3.976433 7.537360 9.529062 4.813580 6.204075 21 C 4.692614 8.592917 10.877549 6.129141 7.179265 22 C 6.063022 9.816732 11.701294 7.012787 8.119403 23 C 6.751544 10.110972 11.320305 6.818587 8.210003 24 C 6.280715 9.233297 10.030050 5.663237 7.369403 25 C 4.968435 7.923021 9.064577 4.532110 6.324446 26 C 5.196108 2.367273 3.612935 2.342014 2.887894 27 C 6.352440 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610979 29 C 7.723534 3.611985 2.343712 4.918388 4.958579 30 C 6.809031 2.344339 3.599315 4.772159 4.416188 31 C 5.508464 1.358186 4.052408 3.662861 3.382541 32 H 8.245921 6.284474 6.279725 4.899077 3.110434 33 H 6.276697 2.707040 5.706326 4.608125 2.128162 34 H 4.198878 4.761284 5.713483 0.969119 3.361269 35 H 2.833448 2.346313 6.086072 3.345493 4.031551 36 H 2.447652 7.109456 10.562906 6.080039 6.841007 37 H 4.415205 8.577313 11.375603 6.623595 7.382755 38 H 6.760813 10.660607 12.741916 8.029911 8.952700 39 H 7.103610 9.694505 9.900810 5.846868 7.722047 40 H 4.904706 7.334318 8.065372 3.682710 5.836883 41 H 6.510432 4.498883 2.587479 2.230358 3.894630 42 H 8.747239 4.499481 2.580169 5.956852 5.918908 43 H 7.236550 2.554084 4.496844 5.736533 5.077269 44 H 3.719157 2.312931 6.376096 3.345704 2.054689 45 H 3.612806 3.890826 6.708402 2.588783 2.049054 46 H 4.228098 4.800592 5.422446 2.540390 5.189303 47 H 3.536859 4.578664 6.415353 3.889748 5.936378 48 H 4.640889 3.726991 4.690210 3.248678 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651576 0.000000 9 N 9.721726 11.942474 7.610705 0.000000 10 C 1.318245 1.356455 6.091771 10.757585 0.000000 11 C 2.203851 1.314115 5.746164 11.695589 2.078488 12 C 2.430450 3.584108 3.283105 9.918472 3.457620 13 C 3.221843 4.405797 2.963317 9.986806 4.230462 14 C 4.648973 5.823606 2.467781 10.018829 5.719008 15 C 5.703293 6.883003 3.142087 10.299139 6.731292 16 C 4.935975 6.455215 1.300119 8.868126 6.158530 17 C 6.394579 8.085770 2.300854 7.743567 7.658979 18 C 5.661609 7.580929 1.375931 6.846026 6.970908 19 C 8.792103 11.025214 6.468955 1.158634 9.884904 20 C 6.125207 8.232591 2.455164 5.380107 7.419474 21 C 7.069032 9.143601 3.722329 4.820157 8.319648 22 C 7.816424 9.966068 4.862432 3.501062 9.016404 23 C 7.734720 9.966844 5.073005 2.586768 8.902573 24 C 6.876915 9.133829 4.233120 3.505125 8.061408 25 C 6.021290 8.234982 2.855526 4.824524 7.281153 26 C 3.702396 4.172077 4.422301 11.350020 4.319115 27 C 4.082560 4.502902 5.190487 11.583483 4.515745 28 C 5.068578 4.942446 6.532407 12.913175 5.204854 29 C 5.672066 5.102350 7.190798 13.960971 5.690905 30 C 5.400591 4.801288 6.662736 13.776249 5.528805 31 C 4.468183 4.327004 5.338327 12.531550 4.866857 32 H 2.092486 2.143153 6.809882 10.745516 1.076927 33 H 3.226183 2.143895 6.093659 12.474182 3.137061 34 H 3.386236 5.292494 2.029899 8.173754 4.614624 35 H 5.083473 5.901757 3.315726 10.920563 6.032928 36 H 7.280691 8.951964 3.338923 7.695926 8.525980 37 H 7.417278 9.360904 4.060845 5.622470 8.649439 38 H 8.652853 10.755629 5.819696 3.476952 9.817746 39 H 7.105122 9.360099 4.870886 3.484914 8.220665 40 H 5.547956 7.729014 2.501252 5.639041 6.798077 41 H 3.997208 4.827245 4.948762 10.816048 4.534243 42 H 6.587791 5.791739 8.259889 14.972125 6.464737 43 H 6.157791 5.301263 7.411720 14.657557 6.202014 44 H 3.273982 3.914145 3.771803 10.651476 4.104318 45 H 2.579393 4.189951 2.672811 8.938223 3.785604 46 H 5.611709 7.032357 2.938104 9.551416 6.684054 47 H 6.658600 7.847836 3.447485 10.482981 7.723560 48 H 5.917149 6.798896 4.142325 11.246172 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506852 1.498937 2.477773 17 C 7.071924 4.645326 4.779247 3.903468 4.685975 18 C 6.696428 4.258337 4.247305 3.658529 4.333344 19 C 10.704258 8.841620 8.905058 8.891497 9.204077 20 C 7.523766 5.235917 5.261355 4.916232 5.447540 21 C 8.466681 6.264485 6.496408 6.126550 6.741816 22 C 9.421367 7.344401 7.562093 7.319313 7.844902 23 C 9.536813 7.549555 7.604734 7.516075 7.880244 24 C 8.707904 6.719755 6.581238 6.570252 6.810111 25 C 7.670294 5.523564 5.328727 5.212405 5.507983 26 C 3.259595 2.525762 1.516947 2.515473 3.006573 27 C 3.943419 3.625350 2.523350 3.559702 3.579294 28 C 4.531431 4.763604 3.792511 4.700382 4.584064 29 C 4.582510 5.102002 4.331937 5.070115 5.086044 30 C 3.997521 4.386580 3.831889 4.401464 4.703011 31 C 3.290446 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132790 6.640830 7.573793 33 H 1.077581 2.830805 3.658676 4.710733 5.873552 34 H 4.603845 2.599572 1.920297 2.527235 3.068568 35 H 4.668593 2.762351 2.159362 1.090497 2.156212 36 H 7.948895 5.591265 5.831108 4.937208 5.689536 37 H 8.607058 6.406926 6.778223 6.291640 7.028667 38 H 10.224487 8.199131 8.518515 8.249809 8.826495 39 H 9.038665 7.190322 6.928533 7.044338 7.142361 40 H 7.165399 5.052532 4.618481 4.582893 4.722871 41 H 4.418948 3.873270 2.715411 3.788723 3.673365 42 H 5.406029 6.148923 5.411201 6.114230 6.043618 43 H 4.481825 5.046265 4.675635 5.087273 5.452007 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142463 4.161618 2.760316 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235993 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709604 3.022228 2.496051 3.710363 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712921 1.397101 26 C 3.835455 6.193558 5.732097 10.294079 6.750918 27 C 4.835446 7.200591 6.552168 10.588691 7.394054 28 C 6.077621 8.476373 7.895284 11.935721 8.770103 29 C 6.520180 8.906954 8.515510 12.945049 9.535679 30 C 5.821420 8.120837 7.908250 12.713391 9.053192 31 C 4.491694 6.768294 6.556202 11.450781 7.717603 32 H 7.019729 8.422472 7.637399 9.956734 7.914737 33 H 5.498907 7.237812 7.041695 11.446365 8.022500 34 H 2.529526 4.276040 3.264165 7.120493 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814707 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586375 2.141196 41 H 4.860432 7.124754 6.299123 9.863628 6.960387 42 H 7.577931 9.966657 9.588024 13.970049 10.605073 43 H 6.461997 8.660898 8.591089 13.577658 9.806502 44 H 3.060617 4.679175 4.609133 9.551280 5.750789 45 H 2.612796 3.914382 3.434868 7.857994 4.297228 46 H 2.746476 4.795079 4.156550 8.493008 5.033082 47 H 2.700464 4.527342 4.398593 9.380586 5.563010 48 H 3.426835 5.714412 5.382092 10.168008 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053887 9.029217 7.937265 6.724690 27 C 8.714698 9.636469 9.416521 8.208718 7.112201 28 C 10.091512 11.018847 10.782767 9.556895 8.479010 29 C 10.813082 11.837583 11.731425 10.566279 9.411066 30 C 10.258623 11.376337 11.430809 10.364252 9.128768 31 C 8.899551 10.035877 10.144044 9.126352 7.864617 32 H 8.766219 9.322834 9.097481 8.272129 7.647447 33 H 8.957875 10.007935 10.220196 9.410077 8.289033 34 H 5.171740 6.047485 5.879179 4.757095 3.587605 35 H 6.790270 8.055139 8.380815 7.520632 6.149030 36 H 2.920027 4.238646 5.259847 5.269688 4.275325 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304938 9.114513 8.760838 7.496313 6.497341 42 H 11.888733 12.904881 12.773581 11.589033 10.452534 43 H 10.959298 12.127318 12.268063 11.252486 9.987170 44 H 6.678122 7.855382 8.218790 7.485598 6.241782 45 H 5.251062 6.310037 6.565201 5.828763 4.665919 46 H 6.391698 7.365628 7.231935 6.067394 4.845290 47 H 6.770587 7.910646 8.043890 7.063537 5.760945 48 H 7.795469 8.883881 8.868130 7.746129 6.474172 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219406 5.217194 5.837706 6.421919 6.417061 33 H 3.299355 4.156642 4.572555 4.310210 3.475510 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237583 8.269569 9.538232 9.933410 9.099129 37 H 8.289504 9.135562 10.493398 11.097887 10.419954 38 H 10.022311 10.652035 12.034723 12.820195 12.310166 39 H 8.176295 8.266917 9.568599 10.673197 10.610430 40 H 5.921107 6.188404 7.535818 8.523246 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236074 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356482 3.618677 4.725464 5.487677 5.321958 47 H 3.999976 4.622962 5.535493 5.919129 5.450317 48 H 2.664985 3.048434 3.806705 4.220466 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842016 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252817 5.157681 0.000000 35 H 2.790453 7.032583 4.431222 3.528523 0.000000 36 H 7.750782 9.266400 8.091047 5.310264 5.194024 37 H 9.043792 9.166884 9.002300 5.702559 6.803442 38 H 10.955897 10.101539 10.795751 7.067896 8.924629 39 H 9.443337 8.329733 9.800529 5.026522 8.055899 40 H 7.130446 7.186678 7.784765 2.795180 5.600136 41 H 3.357011 5.088608 4.841912 3.145996 4.416491 42 H 3.376704 7.120419 5.082408 6.901673 5.937982 43 H 2.127786 7.110583 3.742442 6.533516 4.513869 44 H 2.948578 5.147011 2.581322 3.520629 2.464785 45 H 4.132132 4.646103 3.732569 2.361637 3.245274 46 H 4.347506 7.416416 6.336814 2.607519 3.053049 47 H 4.501467 8.586352 6.694001 3.903177 2.518046 48 H 3.199104 7.636111 5.733034 3.698601 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838698 10.154474 7.450107 5.522670 42 H 10.988248 12.176648 13.891996 11.657944 9.545079 43 H 9.585847 11.034336 13.026401 11.553245 9.242461 44 H 5.546350 6.652821 8.645537 8.045800 5.849794 45 H 4.817972 5.401879 7.141779 6.379182 4.346128 46 H 5.810455 6.836007 8.392485 6.285613 3.953925 47 H 5.427323 6.972958 8.846551 7.466395 5.083472 48 H 6.717022 8.086099 9.876454 7.999756 5.623567 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689128 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387631 6.440857 6.183999 4.647813 4.310883 47 H 4.739939 6.824273 6.074690 4.784557 4.893271 48 H 3.332806 5.111110 4.706335 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115158932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717133114 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000002 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000334 -0.000001641 -0.000001658 2 9 0.000000080 -0.000000586 -0.000000664 3 9 0.000002409 0.000001730 0.000001071 4 8 0.000000569 0.000000573 0.000000356 5 7 -0.000000967 0.000000518 0.000000761 6 7 -0.000001183 0.000000893 0.000001388 7 7 -0.000001582 0.000001113 0.000001503 8 7 0.000000129 -0.000000582 -0.000000641 9 7 -0.000001270 0.000000511 0.000000882 10 6 -0.000001327 0.000001169 0.000001914 11 6 -0.000001170 0.000000431 0.000000955 12 6 -0.000000678 -0.000000072 0.000000081 13 6 0.000000326 0.000000027 -0.000000089 14 6 0.000000619 -0.000000501 -0.000000793 15 6 0.000001630 -0.000000431 -0.000001022 16 6 -0.000000040 -0.000000785 -0.000001032 17 6 -0.000000851 -0.000001483 -0.000001479 18 6 -0.000000452 -0.000000886 -0.000000711 19 6 -0.000001165 0.000000264 0.000000554 20 6 -0.000000610 -0.000000616 -0.000000509 21 6 -0.000001323 -0.000000929 -0.000000486 22 6 -0.000001278 -0.000000739 -0.000000233 23 6 -0.000000924 -0.000000043 0.000000234 24 6 -0.000000322 0.000000267 0.000000559 25 6 -0.000000031 -0.000000056 0.000000076 26 6 0.000000857 0.000000336 0.000000028 27 6 0.000001337 0.000000947 0.000000553 28 6 0.000001844 0.000001129 0.000000702 29 6 0.000001736 0.000000787 0.000000309 30 6 0.000001061 0.000000239 -0.000000114 31 6 0.000000705 -0.000000069 -0.000000155 32 1 -0.000001463 0.000001741 0.000002388 33 1 -0.000001046 0.000000140 0.000000573 34 1 0.000000350 0.000000347 0.000000306 35 1 0.000000517 -0.000000923 -0.000001126 36 1 -0.000001133 -0.000001912 -0.000001683 37 1 -0.000001736 -0.000001362 -0.000000941 38 1 -0.000001972 -0.000000886 -0.000000357 39 1 0.000000054 0.000000769 0.000000784 40 1 0.000000357 0.000000246 0.000000121 41 1 0.000001515 0.000001210 0.000000779 42 1 0.000002040 0.000001028 0.000000406 43 1 0.000000953 -0.000000059 -0.000000391 44 1 -0.000000886 -0.000000535 -0.000000255 45 1 -0.000001010 -0.000000188 0.000000142 46 1 0.000001808 -0.000000049 -0.000000655 47 1 0.000001850 -0.000000846 -0.000001527 48 1 0.000002005 -0.000000234 -0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000033 Search for a local minimum. Step number 165 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 69 70 71 72 74 76 77 78 79 80 81 82 83 84 85 86 87 88 90 93 94 95 96 99 100 101 102 103 104 105 107 109 110 111 112 114 115 116 117 118 120 123 124 125 126 127 128 129 132 133 134 135 136 137 139 140 141 142 143 144 145 146 147 149 151 153 155 156 157 158 159 160 161 162 163 165 DE= -2.14D-11 DEPred=-3.16D-12 R= 6.76D+00 Trust test= 6.76D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00020 0.00228 0.00405 0.00466 0.00582 Eigenvalues --- 0.00754 0.00805 0.00878 0.01481 0.01606 Eigenvalues --- 0.01697 0.01738 0.01845 0.01910 0.02042 Eigenvalues --- 0.02045 0.02096 0.02110 0.02133 0.02160 Eigenvalues --- 0.02198 0.02223 0.02228 0.02278 0.02298 Eigenvalues --- 0.02351 0.02387 0.02413 0.02676 0.02717 Eigenvalues --- 0.02879 0.03234 0.03856 0.04316 0.04534 Eigenvalues --- 0.04718 0.04958 0.05020 0.05289 0.05481 Eigenvalues --- 0.05527 0.05682 0.05807 0.06026 0.06445 Eigenvalues --- 0.08230 0.08435 0.08627 0.09441 0.10759 Eigenvalues --- 0.12221 0.12715 0.13700 0.13978 0.14084 Eigenvalues --- 0.14369 0.14665 0.15141 0.15246 0.15467 Eigenvalues --- 0.15648 0.15841 0.15925 0.16260 0.16512 Eigenvalues --- 0.17641 0.18334 0.19264 0.19805 0.19977 Eigenvalues --- 0.20981 0.21418 0.21873 0.22073 0.22333 Eigenvalues --- 0.22559 0.23037 0.23619 0.23944 0.24193 Eigenvalues --- 0.24527 0.24865 0.25432 0.26574 0.27017 Eigenvalues --- 0.27584 0.27948 0.29684 0.31469 0.31848 Eigenvalues --- 0.32396 0.33093 0.34870 0.35573 0.36327 Eigenvalues --- 0.37206 0.37715 0.38755 0.39660 0.41442 Eigenvalues --- 0.41942 0.42703 0.44436 0.44605 0.45491 Eigenvalues --- 0.45704 0.46013 0.47247 0.47339 0.47850 Eigenvalues --- 0.48077 0.48453 0.49243 0.49288 0.49894 Eigenvalues --- 0.50143 0.50690 0.51289 0.51999 0.52632 Eigenvalues --- 0.53759 0.54438 0.56163 0.57553 0.59105 Eigenvalues --- 0.59904 0.60219 0.61953 0.62140 0.62719 Eigenvalues --- 0.63889 0.64491 0.66391 0.68051 0.73606 Eigenvalues --- 0.75458 0.79538 1.31507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-7.15085654D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718098D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86475 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91250 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 -0.00000 -0.00000 1.89513 A33 1.91373 -0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 0.00000 0.00000 2.15598 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A63 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00000 -0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00000 0.00000 3.14250 D1 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D3 0.00628 -0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 -0.00000 0.00000 0.00001 0.00001 1.14842 D6 -0.95341 0.00000 0.00000 0.00001 0.00001 -0.95340 D7 -3.03070 -0.00000 0.00000 0.00001 0.00001 -3.03069 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07641 D10 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D11 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D12 -3.07211 0.00000 0.00000 0.00001 0.00001 -3.07210 D13 0.07871 0.00000 0.00000 0.00000 0.00000 0.07872 D14 -1.41112 -0.00000 0.00000 -0.00000 -0.00000 -1.41113 D15 2.73448 -0.00000 0.00000 -0.00000 -0.00000 2.73448 D16 0.68389 0.00000 0.00000 -0.00000 -0.00000 0.68389 D17 1.64417 -0.00000 0.00000 -0.00001 -0.00001 1.64417 D18 -0.49341 -0.00000 0.00000 -0.00001 -0.00001 -0.49341 D19 -2.54399 0.00000 0.00000 -0.00001 -0.00001 -2.54400 D20 -0.00235 0.00000 0.00000 -0.00000 -0.00000 -0.00235 D21 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00265 0.00000 0.00000 0.00001 0.00001 -0.00264 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00668 -0.00000 0.00000 -0.00001 -0.00001 0.00667 D25 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D28 0.01033 0.00000 0.00000 -0.00000 -0.00000 0.01033 D29 3.14081 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0.00000 0.00001 0.00001 -0.01706 D103 -0.00496 0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 -0.00000 0.00000 -0.00001 -0.00001 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00001 -0.00001 -3.13463 D107 -3.11112 -0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11708 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.648191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904991 8.064277 6.675682 2 9 0 -1.752102 11.004181 3.035852 3 9 0 2.296332 9.258831 -0.100024 4 8 0 1.182299 8.323103 4.443761 5 7 0 1.088870 11.261544 5.002154 6 7 0 2.345381 11.047021 5.440338 7 7 0 2.230178 12.965960 4.247745 8 7 0 -0.469179 7.321259 6.504808 9 7 0 3.560775 4.031870 12.060188 10 6 0 2.985820 12.095754 4.963088 11 6 0 1.043365 12.403337 4.290502 12 6 0 0.041206 10.303138 5.229382 13 6 0 0.060699 9.131439 4.219254 14 6 0 -1.251241 8.299376 4.378401 15 6 0 -1.236360 7.070966 3.468124 16 6 0 -1.416646 7.872523 5.805722 17 6 0 -2.172760 7.350945 8.051047 18 6 0 -0.872586 7.022497 7.785897 19 6 0 2.813048 4.542575 11.337333 20 6 0 0.073903 6.393680 8.712180 21 6 0 -0.174360 6.353320 10.086974 22 6 0 0.717540 5.746433 10.949454 23 6 0 1.888251 5.170109 10.448217 24 6 0 2.150192 5.213583 9.076948 25 6 0 1.249499 5.820097 8.221400 26 6 0 0.169076 9.642182 2.794992 27 6 0 1.207098 9.217015 1.972983 28 6 0 1.289296 9.684045 0.674074 29 6 0 0.369479 10.570394 0.144977 30 6 0 -0.666702 11.007048 0.957914 31 6 0 -0.744676 10.537898 2.253328 32 1 0 4.037239 12.242213 5.144309 33 1 0 0.133756 12.770093 3.844090 34 1 0 1.064421 7.914927 5.314788 35 1 0 -2.087822 8.945194 4.109633 36 1 0 -2.732571 7.191886 8.956078 37 1 0 -1.064057 6.817173 10.490094 38 1 0 0.522156 5.721147 12.011693 39 1 0 3.056748 4.769680 8.691771 40 1 0 1.444444 5.849689 7.159630 41 1 0 1.945727 8.532864 2.358653 42 1 0 0.472465 10.911564 -0.874143 43 1 0 -1.409220 11.707133 0.604467 44 1 0 -0.910996 10.826157 5.183065 45 1 0 0.174140 9.901047 6.231358 46 1 0 -0.369854 6.454983 3.699087 47 1 0 -2.138620 6.477989 3.608776 48 1 0 -1.178021 7.372869 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818770 0.000000 3 F 8.625016 5.410155 0.000000 4 O 4.664161 4.216763 4.771020 0.000000 5 N 5.382763 3.464636 5.612579 2.992485 0.000000 6 N 6.163541 4.751080 5.821996 3.125005 1.347904 7 N 7.502755 4.601719 5.714041 4.763674 2.185578 8 N 2.552342 5.219527 7.417954 2.824710 4.495702 9 N 9.330559 12.580875 13.296265 9.059900 10.401650 10 C 7.340807 5.230075 5.844538 4.213703 2.072644 11 C 6.332932 3.368445 5.543876 4.085474 1.346184 12 C 3.972954 2.918731 5.880368 2.416574 1.437975 13 C 3.996021 2.862490 4.865228 1.400641 2.491469 14 C 2.840363 3.060926 5.793282 2.434533 3.826177 15 C 3.749590 3.990367 5.477075 2.893031 5.031987 16 C 1.734580 4.194280 7.112376 2.968581 4.290547 17 C 1.713661 6.218944 9.489613 5.021356 5.935214 18 C 2.539400 6.260215 8.788116 4.133280 5.437467 19 C 8.174922 11.467674 12.382375 8.029513 9.394244 20 C 3.976434 7.537355 9.529072 4.813587 6.204075 21 C 4.692615 8.592910 10.877557 6.129146 7.179263 22 C 6.063024 9.816728 11.701303 7.012794 8.119403 23 C 6.751548 10.110971 11.320317 6.818595 8.210006 24 C 6.280717 9.233296 10.030064 5.663246 7.369408 25 C 4.968438 7.923020 9.064593 4.532120 6.324452 26 C 5.196097 2.367272 3.612934 2.342013 2.887892 27 C 6.352437 3.616699 2.342122 2.627630 3.656495 28 C 7.498999 4.070731 1.339461 4.009258 4.610960 29 C 7.723528 3.611984 2.343712 4.918387 4.958566 30 C 6.809017 2.344339 3.599315 4.772158 4.416184 31 C 5.508446 1.358186 4.052408 3.662860 3.382544 32 H 8.245896 6.284488 6.279678 4.899069 3.110434 33 H 6.276670 2.707057 5.706288 4.608119 2.128162 34 H 4.198877 4.761285 5.713481 0.969118 3.361277 35 H 2.833441 2.346303 6.086081 3.345494 4.031556 36 H 2.447652 7.109430 10.562912 6.080038 6.840982 37 H 4.415206 8.577305 11.375610 6.623600 7.382750 38 H 6.760814 10.660602 12.741923 8.029917 8.952698 39 H 7.103613 9.694507 9.900827 5.846877 7.722054 40 H 4.904711 7.334319 8.065391 3.682722 5.836892 41 H 6.510436 4.498882 2.587478 2.230358 3.894612 42 H 8.747233 4.499481 2.580170 5.956852 5.918894 43 H 7.236531 2.554084 4.496844 5.736533 5.077269 44 H 3.719126 2.312937 6.376088 3.345703 2.054691 45 H 3.612782 3.890831 6.708393 2.588783 2.049055 46 H 4.228104 4.800592 5.422486 2.540391 5.189305 47 H 3.536883 4.578651 6.415378 3.889748 5.936379 48 H 4.640902 3.726991 4.690230 3.248665 5.187283 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789171 6.651580 0.000000 9 N 9.721725 11.942475 7.610706 0.000000 10 C 1.318245 1.356454 6.091776 10.757585 0.000000 11 C 2.203851 1.314115 5.746169 11.695590 2.078488 12 C 2.430450 3.584107 3.283110 9.918471 3.457620 13 C 3.221843 4.405792 2.963322 9.986810 4.230460 14 C 4.648974 5.823603 2.467781 10.018830 5.719007 15 C 5.703290 6.882997 3.142080 10.299135 6.731287 16 C 4.935970 6.455208 1.300119 8.868127 6.158525 17 C 6.394559 8.085750 2.300852 7.743571 7.658959 18 C 5.661604 7.580924 1.375930 6.846028 6.970903 19 C 8.792104 11.025217 6.468956 1.158634 9.884906 20 C 6.125206 8.232592 2.455164 5.380109 7.419475 21 C 7.069029 9.143600 3.722329 4.820159 8.319646 22 C 7.816423 9.966070 4.862433 3.501063 9.016405 23 C 7.734722 9.966849 5.073007 2.586769 8.902577 24 C 6.876921 9.133835 4.233120 3.505126 8.061414 25 C 6.021296 8.234988 2.855526 4.824525 7.281160 26 C 3.702395 4.172065 4.422306 11.350025 4.319109 27 C 4.082544 4.502868 5.190496 11.583490 4.515719 28 C 5.068559 4.942403 6.532416 12.913183 5.204823 29 C 5.672055 5.102316 7.190805 13.960978 5.690884 30 C 5.400590 4.801274 6.662739 13.776253 5.528799 31 C 4.468187 4.327001 5.338329 12.531553 4.866859 32 H 2.092486 2.143154 6.809887 10.745516 1.076928 33 H 3.226184 2.143895 6.093664 12.474183 3.137062 34 H 3.386242 5.292494 2.029907 8.173759 4.614627 35 H 5.083478 5.901759 3.315726 10.920564 6.032932 36 H 7.280666 8.951939 3.338922 7.695934 8.525954 37 H 7.417272 9.360902 4.060847 5.622471 8.649434 38 H 8.652850 10.755629 5.819698 3.476955 9.817744 39 H 7.105131 9.360106 4.870885 3.484915 8.220674 40 H 5.547965 7.729021 2.501252 5.639041 6.798086 41 H 3.997186 4.827206 4.948774 10.816058 4.534211 42 H 6.587778 5.791703 8.259897 14.972132 6.464714 43 H 6.157794 5.301258 7.411721 14.657560 6.202015 44 H 3.273983 3.914148 3.771806 10.651473 4.104320 45 H 2.579391 4.189953 2.672816 8.938221 3.785604 46 H 5.611708 7.032354 2.938090 9.551404 6.684052 47 H 6.658599 7.847830 3.447483 10.482984 7.723557 48 H 5.917141 6.798885 4.142317 11.246162 6.789007 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547132 0.000000 14 C 4.702706 2.531729 1.561680 0.000000 15 C 5.857272 3.896299 2.547962 1.528992 0.000000 16 C 5.373622 2.892299 2.506850 1.498936 2.477774 17 C 7.071904 4.645308 4.779239 3.903466 4.685981 18 C 6.696424 4.258332 4.247305 3.658529 4.333342 19 C 10.704260 8.841621 8.905063 8.891499 9.204071 20 C 7.523767 5.235916 5.261357 4.916231 5.447535 21 C 8.466679 6.264482 6.496409 6.126550 6.741813 22 C 9.421368 7.344400 7.562096 7.319314 7.844898 23 C 9.536817 7.549557 7.604739 7.516076 7.880239 24 C 8.707910 6.719759 6.581243 6.570252 6.810104 25 C 7.670300 5.523568 5.328733 5.212405 5.507977 26 C 3.259587 2.525761 1.516946 2.515474 3.006578 27 C 3.943393 3.625342 2.523349 3.559709 3.579311 28 C 4.531400 4.763595 3.792510 4.700391 4.584085 29 C 4.582486 5.101996 4.331936 5.070121 5.086062 30 C 3.997511 4.386577 3.831888 4.401466 4.703021 31 C 3.290445 3.087008 2.547867 3.127863 3.706360 32 H 3.117408 4.442469 5.132788 6.640829 7.573787 33 H 1.077581 2.830806 3.658673 4.710734 5.873552 34 H 4.603849 2.599580 1.920300 2.527234 3.068556 35 H 4.668597 2.762356 2.159363 1.090497 2.156213 36 H 7.948869 5.591243 5.831100 4.937206 5.689544 37 H 8.607055 6.406922 6.778224 6.291642 7.028667 38 H 10.224486 8.199128 8.518517 8.249810 8.826492 39 H 9.038673 7.190326 6.928539 7.044337 7.142352 40 H 7.165407 5.052538 4.618489 4.582894 4.722864 41 H 4.418921 3.873262 2.715412 3.788734 3.673384 42 H 5.406003 6.148917 5.411200 6.114237 6.043637 43 H 4.481822 5.046264 4.675634 5.087273 5.452014 44 H 2.665275 1.087374 2.178346 2.673551 4.141056 45 H 3.283889 1.087798 2.157249 2.833816 4.199325 46 H 6.142465 4.161619 2.760320 2.154088 1.087939 47 H 6.760142 4.691457 3.500069 2.167305 1.088796 48 H 5.807263 4.235992 2.801827 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718653 6.598856 5.687408 0.000000 20 C 3.585557 2.530010 1.466033 4.221485 0.000000 21 C 4.709605 3.022227 2.496051 3.710364 1.397613 22 C 5.960956 4.396482 3.763633 2.447627 2.416318 23 C 6.306993 5.195602 4.259285 1.428137 2.793351 24 C 5.522067 4.930386 3.751822 2.449280 2.415918 25 C 4.142015 3.752915 2.477634 3.712922 1.397100 26 C 3.835453 6.193551 5.732097 10.294084 6.750921 27 C 4.835451 7.200592 6.552173 10.588698 7.394061 28 C 6.077627 8.476374 7.895290 11.935730 8.770110 29 C 6.520183 8.906951 8.515513 12.945056 9.535684 30 C 5.821418 8.120827 7.908248 12.713395 9.053193 31 C 4.491689 6.768282 6.556198 11.450784 7.717603 32 H 7.019724 8.422453 7.637395 9.956737 7.914738 33 H 5.498903 7.237794 7.041691 11.446368 8.022501 34 H 2.529528 4.276041 3.264171 7.120500 3.851960 35 H 2.116085 4.252480 4.323018 9.779634 5.689176 36 H 3.481332 1.075997 2.203988 6.591139 2.927954 37 H 4.814709 2.731865 2.718731 4.574227 2.152969 38 H 6.848464 5.060191 4.636396 2.663077 3.397060 39 H 6.161832 5.866959 4.619032 2.666452 3.396344 40 H 3.756430 4.016535 2.671389 4.586374 2.141196 41 H 4.860441 7.124761 6.299133 9.863638 6.960398 42 H 7.577935 9.966655 9.588028 13.970057 10.605079 43 H 6.461992 8.660885 8.591085 13.577661 9.806501 44 H 3.060610 4.679152 4.609125 9.551278 5.750785 45 H 2.612791 3.914362 3.434862 7.857993 4.297226 46 H 2.746471 4.795078 4.156541 8.492996 5.033069 47 H 2.700470 4.527359 4.398599 9.380588 5.563011 48 H 3.426835 5.714418 5.382089 10.167998 6.486014 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405171 1.397838 0.000000 24 C 2.778974 2.417169 1.396741 0.000000 25 C 2.406672 2.780411 2.406077 1.382414 0.000000 26 C 8.006720 9.053890 9.029222 7.937271 6.724697 27 C 8.714702 9.636475 9.416530 8.208728 7.112213 28 C 10.091517 11.018854 10.782776 9.556907 8.479022 29 C 10.813084 11.837587 11.731432 10.566289 9.411077 30 C 10.258622 11.376338 11.430814 10.364258 9.128774 31 C 8.899549 10.035877 10.144047 9.126357 7.864621 32 H 8.766218 9.322836 9.097486 8.272136 7.647454 33 H 8.957874 10.007936 10.220201 9.410082 8.289039 34 H 5.171747 6.047492 5.879186 4.757101 3.587613 35 H 6.790270 8.055140 8.380816 7.520632 6.149030 36 H 2.920028 4.238649 5.259853 5.269694 4.275329 37 H 1.081307 2.128751 3.380931 3.860036 3.390232 38 H 2.142270 1.080354 2.148095 3.394238 3.860718 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382826 3.860288 3.387270 2.139817 1.079924 41 H 8.304946 9.114522 8.760849 7.496327 6.497357 42 H 11.888736 12.904886 12.773589 11.589044 10.452546 43 H 10.959295 12.127317 12.268066 11.252491 9.987175 44 H 6.678116 7.855378 8.218789 7.485598 6.241783 45 H 5.251057 6.310035 6.565201 5.828764 4.665921 46 H 6.391686 7.365616 7.231922 6.067379 4.845276 47 H 6.770591 7.910649 8.043891 7.063535 5.760943 48 H 7.795464 8.883875 8.868121 7.746117 6.474161 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423808 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712959 2.384856 1.379956 32 H 5.219401 5.217167 5.837673 6.421897 6.417056 33 H 3.299345 4.156617 4.572523 4.310183 3.475496 34 H 3.183460 3.589352 4.971576 5.853323 5.616079 35 H 2.703268 3.936453 4.873796 4.939443 4.025438 36 H 7.237574 8.269569 9.538232 9.933405 9.099116 37 H 8.289504 9.135566 10.493401 11.097889 10.419952 38 H 10.022313 10.652040 12.034728 12.820197 12.310165 39 H 8.176303 8.266929 9.568613 10.673209 10.610438 40 H 5.921117 6.188419 7.535834 8.523260 8.337660 41 H 2.139502 1.078136 2.143345 3.396535 3.861145 42 H 3.894345 3.393715 2.137987 1.079633 2.159456 43 H 3.399036 3.862466 3.373384 2.160342 1.079989 44 H 2.875977 4.168967 5.145552 5.204552 4.236072 45 H 3.446106 4.434936 5.672219 6.126190 5.453390 46 H 3.356496 3.618706 4.725497 5.487706 5.321977 47 H 3.999977 4.622977 5.535511 5.919142 5.450320 48 H 2.664986 3.048444 3.806723 4.220485 3.951945 31 32 33 34 35 31 C 0.000000 32 H 5.842018 0.000000 33 H 2.878343 4.148061 0.000000 34 H 4.418749 5.252819 5.157685 0.000000 35 H 2.790451 7.032586 4.431227 3.528524 0.000000 36 H 7.750767 9.266375 8.091022 5.310267 5.194018 37 H 9.043789 9.166880 9.002298 5.702567 6.803444 38 H 10.955896 10.101538 10.795750 7.067904 8.924630 39 H 9.443343 8.329742 9.800535 5.026526 8.055899 40 H 7.130452 7.186687 7.784773 2.795187 5.600137 41 H 3.357011 5.088573 4.841887 3.145994 4.416499 42 H 3.376704 7.120394 5.082379 6.901673 5.937987 43 H 2.127786 7.110584 3.742435 6.533517 4.513867 44 H 2.948579 5.147014 2.581326 3.520636 2.464792 45 H 4.132133 4.646103 3.732572 2.361646 3.245280 46 H 4.347517 7.416412 6.336817 2.607503 3.053050 47 H 4.501464 8.586348 6.693999 3.903170 2.518042 48 H 3.199110 7.636098 5.733034 3.698582 2.478222 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700330 2.456137 0.000000 39 H 6.281175 4.940366 4.283845 0.000000 40 H 4.740904 4.280256 4.940613 2.472529 0.000000 41 H 8.198214 8.838706 10.154481 7.450121 5.522689 42 H 10.988243 12.176650 13.892000 11.657957 9.545094 43 H 9.585830 11.034331 13.026399 11.553252 9.242468 44 H 5.546322 6.652814 8.645531 8.045801 5.849798 45 H 4.817948 5.401874 7.141776 6.379185 4.346132 46 H 5.810457 6.835998 8.392474 6.285598 3.953912 47 H 5.427344 6.972966 8.846556 7.466391 5.083470 48 H 6.717031 8.086099 9.876448 7.999741 5.623555 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940529 2.521895 0.000000 44 H 4.625728 6.213777 4.689127 0.000000 45 H 4.473063 7.183194 6.118078 1.769820 0.000000 46 H 3.387664 6.440888 6.184015 4.647815 4.310879 47 H 4.739958 6.824288 6.074689 4.784559 4.893272 48 H 3.332814 5.111131 4.706347 4.428250 4.766196 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395162 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3123437453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2725411339 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000002 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000002128 -0.000001004 2 9 0.000000023 -0.000000407 -0.000000521 3 9 0.000002273 0.000001742 0.000001184 4 8 0.000000619 0.000000355 -0.000000264 5 7 -0.000001980 -0.000000094 0.000001137 6 7 -0.000001017 0.000001435 0.000001286 7 7 -0.000001408 0.000002024 0.000002169 8 7 0.000001396 -0.000000901 -0.000001236 9 7 -0.000001664 0.000000681 0.000000539 10 6 -0.000000957 0.000000601 0.000001478 11 6 -0.000000870 0.000000004 0.000000394 12 6 -0.000000751 -0.000000231 0.000000440 13 6 0.000000543 -0.000000158 0.000000721 14 6 0.000001252 -0.000000007 -0.000000873 15 6 0.000001813 -0.000000708 -0.000001135 16 6 -0.000000792 -0.000000757 -0.000000804 17 6 -0.000001188 -0.000001495 -0.000001137 18 6 -0.000001755 -0.000000370 -0.000000580 19 6 -0.000001100 0.000000267 0.000000555 20 6 -0.000000859 -0.000000370 0.000000359 21 6 -0.000001169 -0.000001356 0.000000270 22 6 -0.000001378 -0.000000432 -0.000000683 23 6 -0.000001282 0.000000149 0.000000583 24 6 -0.000000159 -0.000000020 0.000000798 25 6 0.000000582 -0.000000141 -0.000000165 26 6 0.000001121 0.000000582 0.000000227 27 6 0.000001644 0.000000688 -0.000000074 28 6 0.000001979 0.000001108 0.000000481 29 6 0.000001612 0.000000708 0.000000228 30 6 0.000001051 0.000000404 -0.000000209 31 6 0.000000409 0.000000103 -0.000000327 32 1 -0.000001822 0.000001775 0.000002341 33 1 -0.000000984 -0.000000008 0.000000630 34 1 -0.000000048 0.000000624 0.000000678 35 1 0.000000650 -0.000000956 -0.000001232 36 1 -0.000000710 -0.000001904 -0.000002163 37 1 -0.000001474 -0.000001511 -0.000001250 38 1 -0.000001902 -0.000000909 -0.000000760 39 1 0.000000069 0.000000808 0.000000731 40 1 0.000000262 0.000000207 -0.000000165 41 1 0.000001366 0.000001335 0.000000814 42 1 0.000002104 0.000000941 0.000000664 43 1 0.000001133 -0.000000226 -0.000000319 44 1 -0.000000874 -0.000000368 -0.000000353 45 1 -0.000001026 -0.000000038 -0.000000328 46 1 0.000001746 0.000000036 -0.000000682 47 1 0.000001720 -0.000000898 -0.000001510 48 1 0.000001950 -0.000000186 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000001058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000947 RMS 0.000000219 Search for a local minimum. Step number 166 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 DE= 9.55D-11 DEPred=-1.65D-12 R=-5.79D+01 Trust test=-5.79D+01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00203 0.00266 0.00364 0.00528 0.00607 Eigenvalues --- 0.00716 0.00750 0.01040 0.01290 0.01484 Eigenvalues --- 0.01594 0.01689 0.01798 0.01916 0.01972 Eigenvalues --- 0.02074 0.02107 0.02125 0.02157 0.02165 Eigenvalues --- 0.02173 0.02220 0.02229 0.02258 0.02310 Eigenvalues --- 0.02318 0.02379 0.02439 0.02596 0.02731 Eigenvalues --- 0.02919 0.03451 0.04011 0.04030 0.04432 Eigenvalues --- 0.04700 0.04971 0.05273 0.05348 0.05503 Eigenvalues --- 0.05632 0.05745 0.05905 0.06058 0.06773 Eigenvalues --- 0.07983 0.08431 0.08616 0.09297 0.11465 Eigenvalues --- 0.12281 0.13311 0.13842 0.13995 0.14086 Eigenvalues --- 0.14273 0.14661 0.15156 0.15306 0.15360 Eigenvalues --- 0.15684 0.15859 0.15923 0.16397 0.16697 Eigenvalues --- 0.17538 0.18439 0.19250 0.19765 0.20514 Eigenvalues --- 0.20949 0.21358 0.21733 0.22082 0.22158 Eigenvalues --- 0.22440 0.22892 0.23406 0.23924 0.24153 Eigenvalues --- 0.24345 0.24893 0.25198 0.26445 0.27275 Eigenvalues --- 0.27814 0.28470 0.29913 0.30572 0.32501 Eigenvalues --- 0.32791 0.34484 0.35073 0.35808 0.36831 Eigenvalues --- 0.37104 0.37883 0.38787 0.39007 0.41622 Eigenvalues --- 0.42168 0.42371 0.43439 0.44176 0.44965 Eigenvalues --- 0.45750 0.46139 0.46458 0.47217 0.47798 Eigenvalues --- 0.48122 0.48195 0.48594 0.49250 0.49524 Eigenvalues --- 0.49783 0.49883 0.50614 0.51602 0.52252 Eigenvalues --- 0.52875 0.53760 0.54311 0.55538 0.57676 Eigenvalues --- 0.59105 0.59985 0.60671 0.61446 0.62082 Eigenvalues --- 0.63143 0.63902 0.64654 0.65424 0.66845 Eigenvalues --- 0.72904 0.75559 1.31997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.44806330D-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= 2.02852582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92366 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86475 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1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91250 0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89513 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 0.00000 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D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11708 -0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.066156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904996 8.064258 6.675679 2 9 0 -1.752089 11.004197 3.035850 3 9 0 2.296319 9.258791 -0.100030 4 8 0 1.182299 8.323108 4.443768 5 7 0 1.088868 11.261552 5.002157 6 7 0 2.345378 11.047033 5.440346 7 7 0 2.230174 12.965976 4.247759 8 7 0 -0.469175 7.321268 6.504810 9 7 0 3.560769 4.031854 12.060180 10 6 0 2.985817 12.095769 4.963101 11 6 0 1.043364 12.403346 4.290506 12 6 0 0.041205 10.303146 5.229382 13 6 0 0.060702 9.131445 4.219258 14 6 0 -1.251239 8.299384 4.378403 15 6 0 -1.236362 7.070975 3.468123 16 6 0 -1.416647 7.872526 5.805723 17 6 0 -2.172763 7.350930 8.051044 18 6 0 -0.872584 7.022498 7.785898 19 6 0 2.813046 4.542567 11.337327 20 6 0 0.073907 6.393683 8.712180 21 6 0 -0.174356 6.353322 10.086974 22 6 0 0.717545 5.746435 10.949452 23 6 0 1.888252 5.170107 10.448213 24 6 0 2.150194 5.213581 9.076944 25 6 0 1.249502 5.820099 8.221397 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207094 9.217001 1.972981 28 6 0 1.289290 9.684020 0.674069 29 6 0 0.369479 10.570373 0.144970 30 6 0 -0.666695 11.007042 0.957909 31 6 0 -0.744668 10.537902 2.253326 32 1 0 4.037234 12.242231 5.144329 33 1 0 0.133756 12.770099 3.844092 34 1 0 1.064421 7.914945 5.314801 35 1 0 -2.087818 8.945204 4.109635 36 1 0 -2.732573 7.191861 8.956073 37 1 0 -1.064051 6.817177 10.490093 38 1 0 0.522162 5.721147 12.011691 39 1 0 3.056747 4.769675 8.691766 40 1 0 1.444443 5.849690 7.159626 41 1 0 1.945719 8.532847 2.358654 42 1 0 0.472464 10.911535 -0.874151 43 1 0 -1.409208 11.707131 0.604459 44 1 0 -0.910997 10.826166 5.183061 45 1 0 0.174134 9.901058 6.231359 46 1 0 -0.369850 6.454997 3.699076 47 1 0 -2.138617 6.477993 3.608784 48 1 0 -1.178036 7.372880 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664163 4.216764 4.771022 0.000000 5 N 5.382780 3.464626 5.612602 2.992487 0.000000 6 N 6.163557 4.751070 5.822025 3.125010 1.347904 7 N 7.502773 4.601708 5.714093 4.763683 2.185579 8 N 2.552343 5.219532 7.417943 2.824703 4.495698 9 N 9.330554 12.580880 13.296256 9.059895 10.401659 10 C 7.340823 5.230064 5.844582 4.213709 2.072645 11 C 6.332952 3.368432 5.543909 4.085478 1.346184 12 C 3.972970 2.918725 5.880379 2.416575 1.437975 13 C 3.996030 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749583 3.990372 5.477051 2.893034 5.031987 16 C 1.734580 4.194292 7.112367 2.968580 4.290550 17 C 1.713660 6.218963 9.489607 5.021355 5.935226 18 C 2.539399 6.260224 8.788107 4.133275 5.437471 19 C 8.174918 11.467678 12.382364 8.029507 9.394250 20 C 3.976433 7.537362 9.529061 4.813580 6.204076 21 C 4.692614 8.592917 10.877548 6.129139 7.179263 22 C 6.063022 9.816733 11.701292 7.012786 8.119404 23 C 6.751544 10.110975 11.320305 6.818588 8.210009 24 C 6.280714 9.233301 10.030051 5.663241 7.369413 25 C 4.968435 7.923025 9.064579 4.532114 6.324455 26 C 5.196106 2.367273 3.612935 2.342014 2.887895 27 C 6.352438 3.616700 2.342122 2.627632 3.656511 28 C 7.499000 4.070732 1.339461 4.009260 4.610978 29 C 7.723533 3.611985 2.343712 4.918388 4.958579 30 C 6.809029 2.344339 3.599315 4.772159 4.416189 31 C 5.508461 1.358186 4.052408 3.662861 3.382542 32 H 8.245911 6.284478 6.279729 4.899077 3.110435 33 H 6.276691 2.707042 5.706317 4.608121 2.128161 34 H 4.198875 4.761284 5.713484 0.969119 3.361268 35 H 2.833448 2.346312 6.086073 3.345492 4.031551 36 H 2.447653 7.109452 10.562905 6.080036 6.840998 37 H 4.415205 8.577311 11.375600 6.623591 7.382748 38 H 6.760814 10.660607 12.741913 8.029909 8.952698 39 H 7.103609 9.694511 9.900813 5.846874 7.722061 40 H 4.904706 7.334323 8.065375 3.682717 5.836896 41 H 6.510431 4.498882 2.587479 2.230359 3.894629 42 H 8.747238 4.499481 2.580169 5.956852 5.918908 43 H 7.236547 2.554084 4.496843 5.736533 5.077270 44 H 3.719150 2.312930 6.376095 3.345704 2.054689 45 H 3.612796 3.890826 6.708403 2.588784 2.049054 46 H 4.228103 4.800591 5.422446 2.540389 5.189301 47 H 3.536866 4.578665 6.415356 3.889747 5.936378 48 H 4.640893 3.726990 4.690214 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651578 0.000000 9 N 9.721734 11.942484 7.610704 0.000000 10 C 1.318245 1.356455 6.091773 10.757594 0.000000 11 C 2.203850 1.314115 5.746167 11.695599 2.078487 12 C 2.430451 3.584108 3.283108 9.918479 3.457621 13 C 3.221844 4.405797 2.963319 9.986809 4.230463 14 C 4.648974 5.823606 2.467781 10.018829 5.719008 15 C 5.703294 6.883004 3.142084 10.299134 6.731293 16 C 4.935973 6.455214 1.300119 8.868126 6.158529 17 C 6.394570 8.085763 2.300854 7.743567 7.658970 18 C 5.661606 7.580927 1.375931 6.846025 6.970905 19 C 8.792110 11.025223 6.468955 1.158634 9.884911 20 C 6.125206 8.232592 2.455165 5.380106 7.419474 21 C 7.069027 9.143598 3.722329 4.820157 8.319643 22 C 7.816421 9.966068 4.862432 3.501061 9.016402 23 C 7.734724 9.966850 5.073005 2.586768 8.902578 24 C 6.876926 9.133841 4.233120 3.505125 8.061419 25 C 6.021299 8.234991 2.855526 4.824523 7.281162 26 C 3.702400 4.172078 4.422302 11.350023 4.319117 27 C 4.082563 4.502901 5.190487 11.583484 4.515747 28 C 5.068582 4.942444 6.532407 12.913176 5.204856 29 C 5.672070 5.102350 7.190799 13.960973 5.690908 30 C 5.400595 4.801290 6.662737 13.776252 5.528809 31 C 4.468187 4.327007 5.338328 12.531553 4.866862 32 H 2.092486 2.143154 6.809883 10.745525 1.076928 33 H 3.226183 2.143894 6.093662 12.474192 3.137061 34 H 3.386235 5.292492 2.029899 8.173756 4.614623 35 H 5.083474 5.901758 3.315726 10.920563 6.032929 36 H 7.280679 8.951954 3.338923 7.695926 8.525968 37 H 7.417267 9.360896 4.060845 5.622470 8.649428 38 H 8.652847 10.755625 5.819696 3.476952 9.817740 39 H 7.105139 9.360116 4.870886 3.484914 8.220683 40 H 5.547971 7.729027 2.501252 5.639041 6.798092 41 H 3.997210 4.827242 4.948762 10.816049 4.534243 42 H 6.587795 5.791739 8.259890 14.972126 6.464740 43 H 6.157796 5.301267 7.411720 14.657561 6.202019 44 H 3.273982 3.914145 3.771808 10.651485 4.104318 45 H 2.579392 4.189951 2.672815 8.938233 3.785603 46 H 5.611709 7.032355 2.938101 9.551411 6.684053 47 H 6.658600 7.847836 3.447480 10.482971 7.723561 48 H 5.917152 6.798898 4.142324 11.246168 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477774 17 C 7.071918 4.645321 4.779244 3.903468 4.685978 18 C 6.696428 4.258337 4.247304 3.658529 4.333343 19 C 10.704266 8.841627 8.905061 8.891497 9.204072 20 C 7.523769 5.235919 5.261355 4.916231 5.447538 21 C 8.466680 6.264485 6.496407 6.126550 6.741816 22 C 9.421368 7.344403 7.562093 7.319313 7.844900 23 C 9.536820 7.549561 7.604737 7.516074 7.880240 24 C 8.707915 6.719765 6.581242 6.570252 6.810106 25 C 7.670303 5.523572 5.328731 5.212405 5.507979 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943415 3.625349 2.523350 3.559702 3.579295 28 C 4.531427 4.763603 3.792511 4.700383 4.584066 29 C 4.582508 5.102002 4.331937 5.070116 5.086045 30 C 3.997521 4.386580 3.831889 4.401464 4.703012 31 C 3.290447 3.087008 2.547868 3.127864 3.706356 32 H 3.117407 4.442469 5.132792 6.640831 7.573795 33 H 1.077581 2.830805 3.658674 4.710733 5.873551 34 H 4.603843 2.599572 1.920297 2.527235 3.068568 35 H 4.668593 2.762350 2.159361 1.090497 2.156212 36 H 7.948886 5.591258 5.831105 4.937208 5.689540 37 H 8.607053 6.406922 6.778220 6.291640 7.028668 38 H 10.224486 8.199130 8.518514 8.249808 8.826494 39 H 9.038680 7.190334 6.928539 7.044338 7.142354 40 H 7.165412 5.052543 4.618487 4.582893 4.722865 41 H 4.418944 3.873269 2.715411 3.788724 3.673367 42 H 5.406026 6.148922 5.411201 6.114231 6.043619 43 H 4.481827 5.046265 4.675635 5.087273 5.452007 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142460 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801834 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710363 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712921 1.397101 26 C 3.835454 6.193556 5.732097 10.294081 6.750919 27 C 4.835446 7.200590 6.552168 10.588692 7.394054 28 C 6.077622 8.476372 7.895284 11.935722 8.770103 29 C 6.520180 8.906952 8.515510 12.945050 9.535679 30 C 5.821420 8.120835 7.908250 12.713393 9.053193 31 C 4.491694 6.768292 6.556201 11.450784 7.717604 32 H 7.019728 8.422462 7.637396 9.956741 7.914735 33 H 5.498907 7.237809 7.041696 11.446374 8.022503 34 H 2.529526 4.276037 3.264164 7.120495 3.851953 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203985 6.591132 2.927952 37 H 4.814707 2.731866 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161833 5.866956 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586375 2.141197 41 H 4.860433 7.124754 6.299124 9.863628 6.960387 42 H 7.577931 9.966656 9.588024 13.970050 10.605074 43 H 6.461996 8.660896 8.591089 13.577661 9.806503 44 H 3.060617 4.679171 4.609134 9.551288 5.750793 45 H 2.612794 3.914375 3.434868 7.858002 4.297231 46 H 2.746477 4.795083 4.156551 8.493003 5.033080 47 H 2.700464 4.527346 4.398591 9.380577 5.563005 48 H 3.426835 5.714414 5.382092 10.168004 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006718 9.053887 9.029218 7.937268 6.724693 27 C 8.714697 9.636468 9.416522 8.208720 7.112204 28 C 10.091511 11.018847 10.782767 9.556897 8.479012 29 C 10.813081 11.837582 11.731426 10.566282 9.411069 30 C 10.258623 11.376337 11.430811 10.364255 9.128771 31 C 8.899551 10.035877 10.144046 9.126356 7.864620 32 H 8.766212 9.322830 9.097486 8.272140 7.647456 33 H 8.957876 10.007938 10.220204 9.410087 8.289041 34 H 5.171737 6.047483 5.879179 4.757098 3.587609 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920027 4.238647 5.259847 5.269688 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304937 9.114511 8.760838 7.496316 6.497344 42 H 11.888732 12.904880 12.773582 11.589036 10.452536 43 H 10.959298 12.127318 12.268065 11.252490 9.987173 44 H 6.678124 7.855385 8.218797 7.485607 6.241790 45 H 5.251061 6.310039 6.565208 5.828774 4.665929 46 H 6.391698 7.365626 7.231931 6.067388 4.845285 47 H 6.770584 7.910642 8.043882 7.063526 5.760935 48 H 7.795468 8.883879 8.868127 7.746125 6.474168 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219410 5.217197 5.837710 6.421925 6.417067 33 H 3.299351 4.156635 4.572547 4.310204 3.475506 34 H 3.183460 3.589355 4.971578 5.853323 5.616079 35 H 2.703267 3.936447 4.873790 4.939438 4.025438 36 H 7.237581 8.269568 9.538231 9.933409 9.099126 37 H 8.289501 9.135560 10.493395 11.097885 10.419952 38 H 10.022310 10.652033 12.034722 12.820193 12.310165 39 H 8.176300 8.266922 9.568603 10.673201 10.610435 40 H 5.921112 6.188409 7.535822 8.523250 8.337655 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236072 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356481 3.618677 4.725463 5.487676 5.321957 47 H 3.999977 4.622964 5.535495 5.919132 5.450319 48 H 2.664987 3.048437 3.806709 4.220469 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842022 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252817 5.157679 0.000000 35 H 2.790452 7.032584 4.431222 3.528522 0.000000 36 H 7.750779 9.266387 8.091041 5.310261 5.194024 37 H 9.043789 9.166871 9.002298 5.702555 6.803443 38 H 10.955896 10.101531 10.795752 7.067894 8.924630 39 H 9.443342 8.329751 9.800542 5.026528 8.055900 40 H 7.130450 7.186694 7.784776 2.795188 5.600136 41 H 3.357011 5.088610 4.841905 3.145996 4.416491 42 H 3.376704 7.120424 5.082401 6.901674 5.937982 43 H 2.127786 7.110589 3.742440 6.533516 4.513869 44 H 2.948577 5.147012 2.581323 3.520630 2.464785 45 H 4.132132 4.646102 3.732570 2.361638 3.245273 46 H 4.347504 7.416415 6.336810 2.607518 3.053049 47 H 4.501468 8.586353 6.694001 3.903175 2.518047 48 H 3.199105 7.636115 5.733033 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838695 10.154471 7.450111 5.522675 42 H 10.988246 12.176645 13.891995 11.657948 9.545083 43 H 9.585845 11.034334 13.026401 11.553250 9.242465 44 H 5.546344 6.652819 8.645539 8.045811 5.849805 45 H 4.817963 5.401874 7.141779 6.379197 4.346142 46 H 5.810461 6.836008 8.392484 6.285605 3.953918 47 H 5.427328 6.972958 8.846548 7.466383 5.083460 48 H 6.717025 8.086099 9.876453 7.999751 5.623562 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689126 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387631 6.440856 6.183998 4.647813 4.310883 47 H 4.739941 6.824276 6.074692 4.784558 4.893270 48 H 3.332810 5.111113 4.706335 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115109378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717083548 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000002 -0.000003 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000388 -0.000001533 -0.000001672 2 9 0.000000087 -0.000000616 -0.000000666 3 9 0.000002484 0.000001709 0.000001031 4 8 0.000000616 0.000000568 0.000000442 5 7 -0.000000672 0.000000559 0.000000902 6 7 -0.000001199 0.000000860 0.000001349 7 7 -0.000001356 0.000001024 0.000001598 8 7 -0.000000029 -0.000000529 -0.000000471 9 7 -0.000001209 0.000000475 0.000000925 10 6 -0.000001425 0.000001200 0.000001898 11 6 -0.000001368 0.000000478 0.000000839 12 6 -0.000000658 -0.000000047 0.000000055 13 6 0.000000383 0.000000041 -0.000000081 14 6 0.000000525 -0.000000625 -0.000000879 15 6 0.000001685 -0.000000408 -0.000000982 16 6 0.000000108 -0.000000897 -0.000000950 17 6 -0.000000756 -0.000001573 -0.000001406 18 6 -0.000000334 -0.000000837 -0.000000947 19 6 -0.000001225 0.000000332 0.000000522 20 6 -0.000000646 -0.000000670 -0.000000385 21 6 -0.000001266 -0.000000900 -0.000000626 22 6 -0.000001386 -0.000000708 -0.000000264 23 6 -0.000000871 -0.000000097 0.000000287 24 6 -0.000000268 0.000000276 0.000000483 25 6 -0.000000139 0.000000004 0.000000010 26 6 0.000000815 0.000000372 0.000000019 27 6 0.000001380 0.000000910 0.000000606 28 6 0.000001837 0.000001084 0.000000765 29 6 0.000001662 0.000000867 0.000000308 30 6 0.000001079 0.000000219 -0.000000119 31 6 0.000000685 -0.000000020 -0.000000162 32 1 -0.000001558 0.000001708 0.000002379 33 1 -0.000001161 0.000000191 0.000000539 34 1 0.000000368 0.000000332 0.000000212 35 1 0.000000416 -0.000000888 -0.000001125 36 1 -0.000001165 -0.000001925 -0.000001705 37 1 -0.000001693 -0.000001386 -0.000000932 38 1 -0.000001982 -0.000000901 -0.000000340 39 1 0.000000040 0.000000773 0.000000800 40 1 0.000000348 0.000000258 0.000000203 41 1 0.000001514 0.000001196 0.000000778 42 1 0.000002037 0.000001028 0.000000372 43 1 0.000000947 -0.000000056 -0.000000385 44 1 -0.000000890 -0.000000546 -0.000000240 45 1 -0.000001015 -0.000000202 0.000000102 46 1 0.000001776 -0.000000043 -0.000000671 47 1 0.000001839 -0.000000830 -0.000001518 48 1 0.000002027 -0.000000226 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002484 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000036 Search for a local minimum. Step number 167 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 74 76 77 79 80 81 82 83 84 85 86 87 88 90 93 94 96 99 100 101 102 103 104 105 107 109 110 111 112 113 114 115 116 117 118 120 123 124 125 126 127 128 129 132 133 134 135 136 137 139 140 141 142 143 144 146 147 149 151 153 154 155 156 157 158 159 161 162 163 166 167 DE= -6.96D-11 DEPred=-4.07D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00013 0.00105 0.00202 0.00297 0.00407 Eigenvalues --- 0.00693 0.00714 0.00858 0.01267 0.01388 Eigenvalues --- 0.01456 0.01703 0.01762 0.01837 0.01975 Eigenvalues --- 0.02080 0.02102 0.02107 0.02125 0.02162 Eigenvalues --- 0.02189 0.02219 0.02235 0.02252 0.02309 Eigenvalues --- 0.02328 0.02370 0.02390 0.02536 0.02715 Eigenvalues --- 0.02952 0.03308 0.03557 0.04025 0.04242 Eigenvalues --- 0.04593 0.04800 0.05097 0.05472 0.05526 Eigenvalues --- 0.05584 0.05662 0.05793 0.05959 0.06193 Eigenvalues --- 0.07728 0.07977 0.08544 0.08897 0.11683 Eigenvalues --- 0.12248 0.13305 0.13652 0.13958 0.14314 Eigenvalues --- 0.14536 0.14849 0.15064 0.15373 0.15484 Eigenvalues --- 0.15644 0.15897 0.15914 0.16274 0.16777 Eigenvalues --- 0.17470 0.18043 0.19060 0.19846 0.20748 Eigenvalues --- 0.20980 0.21340 0.22099 0.22171 0.22391 Eigenvalues --- 0.22487 0.23284 0.23426 0.23756 0.23952 Eigenvalues --- 0.24711 0.25018 0.25340 0.25601 0.27162 Eigenvalues --- 0.27445 0.27815 0.29367 0.29949 0.31036 Eigenvalues --- 0.32857 0.34075 0.34928 0.35251 0.36408 Eigenvalues --- 0.37048 0.37234 0.38439 0.39128 0.41083 Eigenvalues --- 0.41919 0.42481 0.43954 0.44621 0.45062 Eigenvalues --- 0.45214 0.45831 0.45988 0.47075 0.47660 Eigenvalues --- 0.47925 0.48275 0.48529 0.48939 0.49537 Eigenvalues --- 0.49974 0.50362 0.50795 0.51334 0.52661 Eigenvalues --- 0.53545 0.54334 0.55364 0.57372 0.58760 Eigenvalues --- 0.59942 0.60409 0.61021 0.61796 0.62640 Eigenvalues --- 0.63623 0.63969 0.64894 0.66340 0.72516 Eigenvalues --- 0.75358 0.85519 1.32530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.29028337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32448764D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00033421 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00001 0.00001 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56661 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00001 0.00001 1.83138 R7 2.54717 -0.00000 0.00000 -0.00004 -0.00004 2.54713 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00001 0.00001 2.71738 R10 2.49112 -0.00000 0.00000 -0.00001 -0.00001 2.49111 R11 2.56333 0.00000 0.00000 0.00002 0.00002 2.56335 R12 2.48332 0.00000 0.00000 0.00001 0.00001 2.48333 R13 2.45687 -0.00000 0.00000 0.00001 0.00001 2.45688 R14 2.60013 -0.00000 0.00000 -0.00003 -0.00003 2.60011 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00001 0.00001 2.03511 R17 2.03633 0.00000 0.00000 0.00001 0.00001 2.03634 R18 2.92365 0.00000 0.00000 0.00003 0.00003 2.92368 R19 2.05484 -0.00000 0.00000 0.00001 0.00001 2.05485 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00002 0.00002 2.95117 R22 2.86661 -0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88937 R24 2.83258 0.00000 0.00000 0.00001 0.00001 2.83259 R25 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00001 0.00001 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00001 0.00001 2.58323 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00002 0.00002 2.77042 R32 2.69879 -0.00000 0.00000 -0.00003 -0.00003 2.69876 R33 2.64111 -0.00000 0.00000 -0.00001 -0.00001 2.64110 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 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1.86474 A3 1.91596 0.00000 0.00000 0.00001 0.00001 1.91598 A4 2.11967 -0.00000 0.00000 0.00001 0.00001 2.11968 A5 2.24492 -0.00000 0.00000 -0.00004 -0.00004 2.24488 A6 1.78092 -0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00002 -0.00002 1.78367 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 0.00002 0.00002 2.11953 A11 2.14763 -0.00000 0.00000 -0.00002 -0.00002 2.14761 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00002 0.00002 2.13675 A14 2.21824 0.00000 0.00000 -0.00001 -0.00001 2.21823 A15 1.97405 0.00000 0.00000 0.00004 0.00004 1.97409 A16 1.88671 0.00000 0.00000 0.00001 0.00001 1.88672 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 -0.00000 0.00000 -0.00004 -0.00004 1.89640 A20 1.90079 -0.00000 0.00000 -0.00002 -0.00002 1.90078 A21 1.92038 -0.00000 0.00000 -0.00002 -0.00002 1.92037 A22 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 0.00000 0.00002 0.00002 1.86253 A24 1.90328 -0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00001 0.00001 1.93792 A26 1.91249 0.00000 0.00000 -0.00002 -0.00002 1.91248 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 -0.00000 0.00000 0.00001 0.00001 1.91928 A29 1.87950 0.00000 0.00000 0.00002 0.00002 1.87952 A30 1.91685 0.00000 0.00000 -0.00003 -0.00003 1.91682 A31 1.91403 -0.00000 0.00000 0.00001 0.00001 1.91404 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A33 1.91373 0.00000 0.00000 0.00001 0.00001 1.91374 A34 1.93112 -0.00000 0.00000 -0.00001 -0.00001 1.93112 A35 1.92708 -0.00000 0.00000 -0.00001 -0.00001 1.92707 A36 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00001 -0.00001 1.89440 A38 1.89587 0.00000 0.00000 0.00001 0.00001 1.89588 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 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D121 3.11709 0.00000 0.00000 0.00001 0.00001 3.11710 D122 0.00082 -0.00000 0.00000 0.00002 0.00002 0.00083 D123 -0.01925 0.00000 0.00000 0.00002 0.00002 -0.01924 D124 -3.13552 -0.00000 0.00000 0.00002 0.00002 -3.13550 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001865 0.000006 NO RMS Displacement 0.000334 0.000004 NO Predicted change in Energy=-5.111752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905176 8.064087 6.675589 2 9 0 -1.751903 11.004423 3.036031 3 9 0 2.296102 9.258576 -0.100129 4 8 0 1.182217 8.322928 4.443739 5 7 0 1.089052 11.261408 5.002309 6 7 0 2.345576 11.046738 5.440323 7 7 0 2.230425 12.965760 4.247848 8 7 0 -0.469310 7.321214 6.504758 9 7 0 3.561191 4.032759 12.060224 10 6 0 2.986071 12.095415 4.963043 11 6 0 1.043569 12.403218 4.290685 12 6 0 0.041335 10.303041 5.229473 13 6 0 0.060699 9.131385 4.219269 14 6 0 -1.251334 8.299439 4.378381 15 6 0 -1.236567 7.071063 3.468059 16 6 0 -1.416780 7.872502 5.805680 17 6 0 -2.172987 7.350585 8.050890 18 6 0 -0.872755 7.022300 7.785786 19 6 0 2.813299 4.543226 11.337371 20 6 0 0.073777 6.393585 8.712111 21 6 0 -0.174635 6.352975 10.086865 22 6 0 0.717372 5.746292 10.949376 23 6 0 1.888358 5.170463 10.448221 24 6 0 2.150445 5.214182 9.076994 25 6 0 1.249631 5.820464 8.221406 26 6 0 0.169092 9.642183 2.795025 27 6 0 1.206983 9.216869 1.972934 28 6 0 1.289186 9.683936 0.674046 29 6 0 0.369482 10.570452 0.145023 30 6 0 -0.666600 11.007232 0.958032 31 6 0 -0.744573 10.538039 2.253440 32 1 0 4.037530 12.241777 5.144139 33 1 0 0.133937 12.770105 3.844422 34 1 0 1.064277 7.914699 5.314739 35 1 0 -2.087870 8.945342 4.109652 36 1 0 -2.732847 7.191388 8.955866 37 1 0 -1.064525 6.816492 10.489941 38 1 0 0.521859 5.720806 12.011586 39 1 0 3.057208 4.770662 8.691874 40 1 0 1.444690 5.850246 7.159664 41 1 0 1.945504 8.532560 2.358520 42 1 0 0.472449 10.911631 -0.874102 43 1 0 -1.409039 11.707443 0.604655 44 1 0 -0.910844 10.826115 5.183246 45 1 0 0.174272 9.900846 6.231406 46 1 0 -0.370073 6.455024 3.698932 47 1 0 -2.138847 6.478123 3.608755 48 1 0 -1.178282 7.373010 2.423863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818921 0.000000 3 F 8.624990 5.410160 0.000000 4 O 4.664219 4.216767 4.771050 0.000000 5 N 5.382990 3.464580 5.612769 2.992547 0.000000 6 N 6.163805 4.750974 5.822078 3.125015 1.347885 7 N 7.502981 4.601552 5.714231 4.763717 2.185580 8 N 2.552350 5.219497 7.417912 2.824672 4.495661 9 N 9.330585 12.580506 13.296007 9.059576 10.400913 10 C 7.341063 5.229917 5.844607 4.213694 2.072629 11 C 6.333121 3.368301 5.544084 4.085513 1.346183 12 C 3.973172 2.918703 5.880437 2.416575 1.437978 13 C 3.996129 2.862490 4.865224 1.400640 2.491517 14 C 2.840378 3.060950 5.793212 2.434542 3.826219 15 C 3.749480 3.990432 5.476946 2.893032 5.032039 16 C 1.734581 4.194305 7.112333 2.968594 4.290604 17 C 1.713663 6.219056 9.489589 5.021392 5.935426 18 C 2.539408 6.260222 8.788075 4.133259 5.437506 19 C 8.174940 11.467362 12.382182 8.029243 9.393615 20 C 3.976451 7.537296 9.529034 4.813523 6.203960 21 C 4.692608 8.592905 10.877588 6.129163 7.179299 22 C 6.063026 9.816634 11.701286 7.012735 8.119252 23 C 6.751577 10.110745 11.320187 6.818393 8.209535 24 C 6.280765 9.233009 10.029852 5.662934 7.368755 25 C 4.968483 7.922800 9.064418 4.531847 6.323942 26 C 5.196180 2.367278 3.612927 2.342032 2.887961 27 C 6.352458 3.616702 2.342117 2.627665 3.656660 28 C 7.499007 4.070735 1.339462 4.009286 4.611109 29 C 7.723570 3.611998 2.343711 4.918421 4.958672 30 C 6.809096 2.344349 3.599320 4.772187 4.416231 31 C 5.508543 1.358189 4.052409 3.662874 3.382562 32 H 8.246187 6.284322 6.279683 4.899056 3.110428 33 H 6.276808 2.706939 5.706599 4.608194 2.128172 34 H 4.198904 4.761280 5.713511 0.969125 3.361352 35 H 2.833484 2.346348 6.086015 3.345517 4.031604 36 H 2.447645 7.109567 10.562890 6.080082 6.841242 37 H 4.415176 8.577415 11.375728 6.623727 7.383040 38 H 6.760799 10.660544 12.741955 8.029908 8.952650 39 H 7.103667 9.694116 9.900503 5.846437 7.721159 40 H 4.904770 7.334038 8.065123 3.682295 5.836209 41 H 6.510426 4.498883 2.587465 2.230402 3.894835 42 H 8.747268 4.499499 2.580181 5.956894 5.919016 43 H 7.236622 2.554090 4.496859 5.736559 5.077279 44 H 3.719307 2.312943 6.376185 3.345701 2.054703 45 H 3.613030 3.890817 6.708429 2.588731 2.049056 46 H 4.228040 4.800617 5.422293 2.540356 5.189331 47 H 3.536667 4.578770 6.415257 3.889727 5.936425 48 H 4.640789 3.727057 4.690122 3.248724 5.187372 6 7 8 9 10 6 N 0.000000 7 N 2.262279 0.000000 8 N 4.789168 6.651550 0.000000 9 N 9.720941 11.941636 7.610656 0.000000 10 C 1.318239 1.356468 6.091760 10.756727 0.000000 11 C 2.203845 1.314122 5.746102 11.694817 2.078490 12 C 2.430446 3.584100 3.283048 9.917912 3.457609 13 C 3.221834 4.405787 2.963290 9.986491 4.230422 14 C 4.648993 5.823593 2.467785 10.018766 5.718991 15 C 5.703294 6.882991 3.142101 10.299275 6.731252 16 C 4.936049 6.455248 1.300126 8.868097 6.158581 17 C 6.394843 8.085998 2.300848 7.743612 7.659248 18 C 5.661710 7.580993 1.375918 6.846025 6.971006 19 C 8.791451 11.024526 6.468917 1.158635 9.884204 20 C 6.125153 8.232513 2.455167 5.380095 7.419423 21 C 7.069174 9.143707 3.722339 4.820161 8.319810 22 C 7.816357 9.965969 4.862429 3.501070 9.016349 23 C 7.734255 9.966359 5.072990 2.586754 8.902085 24 C 6.876202 9.133127 4.233095 3.505086 8.060660 25 C 6.020752 8.234463 2.855502 4.824492 7.280602 26 C 3.702360 4.172045 4.422282 11.349709 4.319030 27 C 4.082598 4.502983 5.190462 11.583209 4.515743 28 C 5.068589 4.942506 6.532379 12.912895 5.204819 29 C 5.672037 5.102331 7.190782 13.960675 5.690814 30 C 5.400528 4.801195 6.662719 13.775927 5.528676 31 C 4.468112 4.326905 5.338299 12.531213 4.866731 32 H 2.092499 2.143156 6.809907 10.744632 1.076933 33 H 3.226181 2.143897 6.093579 12.473439 3.137066 34 H 3.386320 5.292578 2.029842 8.173469 4.614691 35 H 5.083502 5.901739 3.315729 10.920484 6.032918 36 H 7.281013 8.952256 3.338920 7.696031 8.526321 37 H 7.417710 9.361300 4.060875 5.622473 8.649912 38 H 8.652918 10.755659 5.819697 3.476983 9.817838 39 H 7.104092 9.359090 4.870844 3.484865 8.219565 40 H 5.547185 7.728299 2.501209 5.639000 6.797289 41 H 3.997331 4.827422 4.948735 10.815809 4.534342 42 H 6.587779 5.791744 8.259878 14.971840 6.464665 43 H 6.157707 5.301124 7.411701 14.657217 6.201859 44 H 3.273994 3.914157 3.771694 10.650897 4.104334 45 H 2.579427 4.189984 2.672718 8.937606 3.785643 46 H 5.611687 7.032324 2.938162 9.551619 6.683987 47 H 6.658599 7.847829 3.447462 10.483204 7.723526 48 H 5.917169 6.798902 4.142347 11.246304 6.788990 11 12 13 14 15 11 C 0.000000 12 C 2.509291 0.000000 13 C 3.417020 1.547147 0.000000 14 C 4.702688 2.531752 1.561692 0.000000 15 C 5.857270 3.896318 2.547969 1.528991 0.000000 16 C 5.373632 2.892340 2.506877 1.498943 2.477752 17 C 7.072091 4.645494 4.779322 3.903471 4.685867 18 C 6.696441 4.258352 4.247308 3.658526 4.333302 19 C 10.703608 8.841136 8.904796 8.891452 9.204208 20 C 7.523643 5.235806 5.261307 4.916240 5.447573 21 C 8.466710 6.264497 6.496432 6.126564 6.741806 22 C 9.421212 7.344269 7.562038 7.319312 7.844934 23 C 9.536334 7.549185 7.604544 7.516057 7.880361 24 C 8.707248 6.719245 6.580958 6.570226 6.810287 25 C 7.669790 5.523146 5.328495 5.212388 5.508129 26 C 3.259605 2.525786 1.516950 2.515470 3.006578 27 C 3.943539 3.625404 2.523351 3.559660 3.579221 28 C 4.531545 4.763647 3.792506 4.700338 4.583999 29 C 4.582569 5.102040 4.331944 5.070095 5.086028 30 C 3.997504 4.386601 3.831897 4.401460 4.703034 31 C 3.290397 3.087013 2.547866 3.127861 3.706384 32 H 3.117410 4.442471 5.132748 6.640820 7.573746 33 H 1.077584 2.830785 3.658709 4.710726 5.873586 34 H 4.603903 2.599588 1.920300 2.527222 3.068523 35 H 4.668575 2.762401 2.159393 1.090503 2.156219 36 H 7.949114 5.591465 5.831195 4.937208 5.689407 37 H 8.607343 6.407143 6.778362 6.291677 7.028601 38 H 10.224438 8.199076 8.518505 8.249811 8.826500 39 H 9.037760 7.189640 6.928143 7.044290 7.142589 40 H 7.164732 5.051973 4.618142 4.582863 4.723079 41 H 4.419134 3.873349 2.715413 3.788662 3.673231 42 H 5.406111 6.148973 5.411214 6.114209 6.043597 43 H 4.481764 5.046272 4.675643 5.087275 5.452050 44 H 2.665268 1.087377 2.178361 2.673543 4.141060 45 H 3.283891 1.087797 2.157235 2.833824 4.199312 46 H 6.142440 4.161616 2.760294 2.154098 1.087941 47 H 6.760145 4.691473 3.500076 2.167302 1.088799 48 H 5.807292 4.236035 2.801864 2.164198 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425946 0.000000 18 C 2.222527 1.366986 0.000000 19 C 7.718630 6.598884 5.687404 0.000000 20 C 3.585568 2.530021 1.466043 4.221469 0.000000 21 C 4.709611 3.022222 2.496063 3.710352 1.397608 22 C 5.960955 4.396493 3.763642 2.447615 2.416310 23 C 6.306991 5.195637 4.259297 1.428121 2.793351 24 C 5.522070 4.930432 3.751832 2.449258 2.415922 25 C 4.142021 3.752953 2.477640 3.712901 1.397102 26 C 3.835467 6.193616 5.732097 10.293827 6.750881 27 C 4.835432 7.200609 6.552153 10.588479 7.394025 28 C 6.077599 8.476379 7.895261 11.935507 8.770070 29 C 6.520177 8.906987 8.515503 12.944820 9.535652 30 C 5.821425 8.120893 7.908250 12.713133 9.053156 31 C 4.491699 6.768357 6.556196 11.450504 7.717554 32 H 7.019807 8.422795 7.637548 9.956032 7.914741 33 H 5.498888 7.237919 7.041665 11.445733 8.022345 34 H 2.529516 4.276052 3.264130 7.120253 3.851885 35 H 2.116095 4.252511 4.323026 9.779571 5.689184 36 H 3.481325 1.075997 2.204001 6.591211 2.927976 37 H 4.814722 2.731833 2.718747 4.574210 2.152966 38 H 6.848459 5.060186 4.636402 2.663073 3.397049 39 H 6.161825 5.867009 4.619034 2.666435 3.396344 40 H 3.756435 4.016577 2.671385 4.586352 2.141195 41 H 4.860406 7.124753 6.299103 9.863449 6.960366 42 H 7.577927 9.966688 9.588020 13.969833 10.605054 43 H 6.462003 8.660960 8.591089 13.577383 9.806460 44 H 3.060592 4.679283 4.609086 9.550769 5.750625 45 H 2.612827 3.914585 3.434879 7.857445 4.297078 46 H 2.746494 4.795004 4.156545 8.493208 5.033165 47 H 2.700399 4.527131 4.398489 9.380783 5.563011 48 H 3.426815 5.714313 5.382060 10.168138 6.486062 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405172 1.397835 0.000000 24 C 2.778972 2.417158 1.396734 0.000000 25 C 2.406666 2.780399 2.406071 1.382416 0.000000 26 C 8.006746 9.053840 9.029041 7.937008 6.724487 27 C 8.714737 9.636449 9.416378 8.208489 7.112018 28 C 10.091543 11.018821 10.782623 9.556674 8.478834 29 C 10.813113 11.837550 11.731273 10.566057 9.410899 30 C 10.258642 11.376283 11.430633 10.364010 9.128587 31 C 8.899559 10.035807 10.143848 9.126088 7.864413 32 H 8.766463 9.322851 9.097017 8.271368 7.646909 33 H 8.957839 10.007733 10.219722 9.409468 8.288563 34 H 5.171757 6.047434 5.878995 4.756796 3.587323 35 H 6.790281 8.055130 8.380785 7.520595 6.149008 36 H 2.920025 4.238678 5.259924 5.269778 4.275394 37 H 1.081305 2.128747 3.380927 3.860032 3.390227 38 H 2.142263 1.080354 2.148094 3.394229 3.860706 39 H 3.859343 3.394555 2.147279 1.080392 2.142605 40 H 3.382819 3.860274 3.387264 2.139818 1.079922 41 H 8.304993 9.114516 8.760721 7.496101 6.497164 42 H 11.888771 12.904857 12.773442 11.588827 10.452381 43 H 10.959306 12.127250 12.267874 11.252239 9.986988 44 H 6.678059 7.855186 8.218388 7.485089 6.241363 45 H 5.251066 6.309875 6.564766 5.828160 4.665406 46 H 6.391737 7.365716 7.232117 6.067640 4.845502 47 H 6.770502 7.910643 8.044045 7.063796 5.761150 48 H 7.795472 8.883923 8.868248 7.746297 6.474309 26 27 28 29 30 26 C 0.000000 27 C 1.390663 0.000000 28 C 2.398938 1.382758 0.000000 29 C 2.815022 2.423809 1.382617 0.000000 30 C 2.436448 2.783116 2.378415 1.387525 0.000000 31 C 1.389480 2.373340 2.712960 2.384867 1.379965 32 H 5.219295 5.217146 5.837609 6.421765 6.416886 33 H 3.299449 4.156847 4.572780 4.310395 3.475605 34 H 3.183476 3.589384 4.971601 5.853352 5.616102 35 H 2.703277 3.936413 4.873747 4.939417 4.025432 36 H 7.237652 8.269594 9.538244 9.933452 9.099197 37 H 8.289637 9.135698 10.493522 11.098015 10.420074 38 H 10.022308 10.652061 12.034742 12.820203 12.310150 39 H 8.175925 8.266574 9.568267 10.672867 10.610083 40 H 5.920812 6.188120 7.535556 8.523004 8.337403 41 H 2.139495 1.078132 2.143332 3.396530 3.861147 42 H 3.894357 3.393725 2.138002 1.079639 2.159464 43 H 3.399046 3.862475 3.373398 2.160358 1.079994 44 H 2.876032 4.169049 5.145638 5.204641 4.236141 45 H 3.446107 4.434964 5.672242 6.126217 5.453405 46 H 3.356446 3.618558 4.725351 5.487618 5.321941 47 H 4.000002 4.622902 5.535446 5.919148 5.450383 48 H 2.665018 3.048384 3.806657 4.220464 3.951967 31 32 33 34 35 31 C 0.000000 32 H 5.841864 0.000000 33 H 2.878389 4.148063 0.000000 34 H 4.418757 5.252898 5.157745 0.000000 35 H 2.790458 7.032579 4.431206 3.528526 0.000000 36 H 7.750860 9.266806 8.091193 5.310286 5.194049 37 H 9.043906 9.167458 9.002486 5.702681 6.803479 38 H 10.955866 10.101725 10.795632 7.067895 8.924622 39 H 9.442966 8.328566 9.799713 5.026109 8.055838 40 H 7.130170 7.185877 7.784173 2.794714 5.600105 41 H 3.357008 5.088667 4.842155 3.146037 4.416442 42 H 3.376719 7.120275 5.082616 6.901711 5.937957 43 H 2.127795 7.110382 3.742474 6.533536 4.513869 44 H 2.948627 5.147041 2.581301 3.520616 2.464812 45 H 4.132131 4.646167 3.732555 2.361603 3.245321 46 H 4.347494 7.416340 6.336832 2.607460 3.053064 47 H 4.501533 8.586312 6.694036 3.903094 2.518068 48 H 3.199149 7.636065 5.733109 3.698604 2.478198 36 37 38 39 40 36 H 0.000000 37 H 2.297223 0.000000 38 H 4.700335 2.456124 0.000000 39 H 6.281269 4.940359 4.283837 0.000000 40 H 4.740973 4.280250 4.940600 2.472525 0.000000 41 H 8.198213 8.838845 10.154527 7.449774 5.522373 42 H 10.988285 12.176779 13.892014 11.657631 9.544856 43 H 9.585924 11.034445 13.026368 11.552895 9.242222 44 H 5.546494 6.652948 8.645406 8.045148 5.849277 45 H 4.818214 5.402128 7.141711 6.378402 4.345457 46 H 5.810361 6.835988 8.392547 6.285921 3.954212 47 H 5.427078 6.972760 8.846494 7.466760 5.083791 48 H 6.716899 8.086055 9.876472 7.999972 5.623754 41 42 43 44 45 41 H 0.000000 42 H 4.275478 0.000000 43 H 4.940534 2.521912 0.000000 44 H 4.625818 6.213878 4.689182 0.000000 45 H 4.473110 7.183233 6.118087 1.769813 0.000000 46 H 3.387441 6.440794 6.184003 4.647801 4.310850 47 H 4.739802 6.824285 6.074785 4.784563 4.893245 48 H 3.332697 5.111098 4.706386 4.428279 4.766209 46 47 48 46 H 0.000000 47 H 1.771222 0.000000 48 H 1.766834 1.768468 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395047 0.0704379 0.0655764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3165353847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2767328195 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000051 -0.000125 0.000193 Rot= 1.000000 0.000006 -0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002464 -0.000008991 -0.000002910 2 9 0.000002257 -0.000001656 -0.000001974 3 9 0.000002487 0.000001792 0.000001590 4 8 0.000000401 -0.000002282 -0.000000588 5 7 -0.000022451 -0.000006353 -0.000013890 6 7 0.000010413 -0.000005738 0.000004542 7 7 -0.000001660 -0.000014432 0.000001616 8 7 -0.000003313 0.000005225 -0.000009632 9 7 -0.000004314 0.000001619 0.000000274 10 6 0.000001676 0.000018844 -0.000000001 11 6 0.000003950 0.000013258 0.000005958 12 6 -0.000004491 -0.000006254 0.000004878 13 6 -0.000002613 0.000005492 0.000003684 14 6 0.000002954 0.000002389 0.000005841 15 6 0.000000263 -0.000001393 -0.000003767 16 6 0.000006144 -0.000000395 -0.000001135 17 6 0.000002751 0.000002706 -0.000001743 18 6 -0.000007796 -0.000005842 0.000013401 19 6 0.000009318 -0.000007297 0.000007380 20 6 0.000000971 0.000003929 -0.000010344 21 6 -0.000002278 -0.000001777 0.000002228 22 6 -0.000004162 0.000001782 0.000002660 23 6 -0.000007620 0.000003978 -0.000000615 24 6 -0.000002206 0.000001323 -0.000006745 25 6 -0.000000778 -0.000001915 0.000001500 26 6 -0.000004655 -0.000000756 0.000003940 27 6 0.000002964 0.000000385 0.000002507 28 6 0.000000508 0.000003966 -0.000008600 29 6 -0.000004023 0.000002228 0.000002169 30 6 0.000003953 -0.000002652 0.000003475 31 6 0.000001807 0.000004429 -0.000005485 32 1 -0.000005458 -0.000000506 0.000003388 33 1 0.000000428 -0.000002641 0.000000512 34 1 0.000000026 0.000004432 -0.000003960 35 1 0.000004836 -0.000002435 -0.000000971 36 1 0.000000360 -0.000000987 -0.000000946 37 1 -0.000002940 -0.000002391 -0.000000796 38 1 -0.000001059 -0.000000604 -0.000000585 39 1 0.000001831 -0.000000063 0.000000309 40 1 0.000001178 0.000000035 -0.000000379 41 1 0.000004394 0.000000604 0.000002999 42 1 0.000003071 -0.000000275 0.000005349 43 1 0.000003518 -0.000002643 -0.000000065 44 1 0.000002118 0.000000807 -0.000001437 45 1 -0.000000631 0.000000675 0.000000523 46 1 0.000000736 0.000001458 0.000000382 47 1 0.000003317 0.000000155 -0.000003009 48 1 0.000001354 -0.000001235 -0.000001528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022451 RMS 0.000004940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013298 RMS 0.000002603 Search for a local minimum. Step number 168 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 DE= 6.50D-09 DEPred=-5.11D-11 R=-1.27D+02 Trust test=-1.27D+02 RLast= 8.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00060 0.00139 0.00218 0.00298 0.00659 Eigenvalues --- 0.00677 0.00764 0.00900 0.01294 0.01437 Eigenvalues --- 0.01484 0.01615 0.01774 0.01847 0.02026 Eigenvalues --- 0.02066 0.02094 0.02119 0.02138 0.02158 Eigenvalues --- 0.02179 0.02209 0.02236 0.02254 0.02299 Eigenvalues --- 0.02332 0.02367 0.02414 0.02605 0.02718 Eigenvalues --- 0.02813 0.03216 0.03635 0.04093 0.04451 Eigenvalues --- 0.04621 0.04822 0.05142 0.05393 0.05494 Eigenvalues --- 0.05504 0.05661 0.05809 0.06186 0.06425 Eigenvalues --- 0.07712 0.08082 0.08534 0.08782 0.11658 Eigenvalues --- 0.12105 0.13082 0.13742 0.13995 0.14350 Eigenvalues --- 0.14589 0.14864 0.15088 0.15368 0.15519 Eigenvalues --- 0.15593 0.15854 0.15891 0.16322 0.16629 Eigenvalues --- 0.17601 0.18202 0.19120 0.19793 0.20349 Eigenvalues --- 0.20815 0.21260 0.22055 0.22096 0.22232 Eigenvalues --- 0.22417 0.22813 0.23369 0.23445 0.23860 Eigenvalues --- 0.24258 0.25005 0.25165 0.25443 0.26710 Eigenvalues --- 0.27769 0.28005 0.29440 0.29937 0.30512 Eigenvalues --- 0.32644 0.34547 0.34714 0.35079 0.35927 Eigenvalues --- 0.36758 0.37540 0.38139 0.38243 0.41200 Eigenvalues --- 0.41696 0.42096 0.43985 0.44083 0.44843 Eigenvalues --- 0.45125 0.45483 0.45930 0.46797 0.47386 Eigenvalues --- 0.47856 0.47990 0.48527 0.49105 0.49448 Eigenvalues --- 0.49656 0.50215 0.50980 0.51136 0.52266 Eigenvalues --- 0.53050 0.53471 0.54925 0.56740 0.57633 Eigenvalues --- 0.59554 0.60186 0.60862 0.61383 0.62600 Eigenvalues --- 0.63009 0.63920 0.64750 0.66420 0.70219 Eigenvalues --- 0.73747 0.75765 1.32208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.24786034D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01284 0.98716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033553 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 -0.00001 -0.00000 -0.00001 3.23835 R3 2.56661 -0.00000 -0.00000 -0.00000 -0.00001 2.56660 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83138 -0.00001 -0.00001 -0.00000 -0.00001 1.83137 R7 2.54713 0.00001 0.00004 0.00000 0.00004 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 -0.00001 -0.00000 -0.00001 2.71738 R10 2.49111 0.00000 0.00001 0.00000 0.00001 2.49112 R11 2.56335 -0.00001 -0.00002 -0.00000 -0.00002 2.56333 R12 2.48333 -0.00000 -0.00001 -0.00000 -0.00001 2.48332 R13 2.45688 -0.00001 -0.00001 -0.00000 -0.00001 2.45687 R14 2.60011 0.00001 0.00002 0.00000 0.00002 2.60013 R15 2.18950 -0.00000 -0.00000 0.00000 -0.00000 2.18950 R16 2.03511 -0.00000 -0.00001 -0.00000 -0.00001 2.03510 R17 2.03634 -0.00000 -0.00001 0.00000 -0.00001 2.03633 R18 2.92368 -0.00001 -0.00003 0.00000 -0.00003 2.92365 R19 2.05485 -0.00000 -0.00001 0.00000 -0.00001 2.05484 R20 2.05564 0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95117 -0.00001 -0.00002 -0.00000 -0.00002 2.95115 R22 2.86662 -0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88937 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83259 -0.00000 -0.00001 -0.00000 -0.00001 2.83258 R25 2.06075 -0.00000 -0.00001 -0.00000 -0.00001 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00001 -0.00000 -0.00001 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58323 -0.00001 -0.00001 -0.00000 -0.00001 2.58322 R30 2.03334 -0.00000 -0.00000 0.00000 -0.00000 2.03334 R31 2.77042 -0.00001 -0.00002 -0.00000 -0.00002 2.77040 R32 2.69876 0.00001 0.00003 -0.00000 0.00003 2.69879 R33 2.64110 0.00000 0.00001 0.00000 0.00001 2.64111 R34 2.64014 0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63944 0.00001 0.00001 -0.00000 0.00001 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00001 -0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R43 2.62797 0.00000 0.00001 -0.00000 0.00001 2.62798 R44 2.62574 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61303 0.00000 0.00001 0.00000 0.00001 2.61305 R46 2.03737 0.00000 0.00001 0.00000 0.00001 2.03738 R47 2.61277 -0.00000 -0.00001 0.00000 -0.00001 2.61276 R48 2.62204 -0.00001 -0.00001 -0.00000 -0.00001 2.62203 R49 2.04022 -0.00000 -0.00001 0.00000 -0.00001 2.04021 R50 2.60776 -0.00001 -0.00002 -0.00000 -0.00002 2.60774 R51 2.04089 -0.00000 -0.00001 -0.00000 -0.00001 2.04088 A1 1.56067 0.00000 0.00001 -0.00000 0.00001 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 0.00000 1.86474 A3 1.91598 -0.00001 -0.00001 0.00000 -0.00001 1.91596 A4 2.11968 -0.00000 -0.00001 -0.00000 -0.00002 2.11967 A5 2.24488 0.00001 0.00004 -0.00000 0.00004 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78367 0.00001 0.00002 0.00000 0.00002 1.78368 A8 1.95957 0.00000 -0.00000 0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 0.00000 -0.00000 2.01601 A10 2.11953 -0.00000 -0.00002 -0.00000 -0.00002 2.11951 A11 2.14761 0.00000 0.00002 0.00000 0.00002 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 0.00000 1.92816 A13 2.13675 -0.00000 -0.00002 0.00000 -0.00001 2.13674 A14 2.21823 0.00000 0.00001 0.00000 0.00001 2.21824 A15 1.97409 -0.00001 -0.00004 0.00000 -0.00004 1.97405 A16 1.88672 0.00000 -0.00001 -0.00000 -0.00001 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92569 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89640 0.00000 0.00004 -0.00000 0.00004 1.89643 A20 1.90078 -0.00000 0.00001 -0.00000 0.00001 1.90079 A21 1.92037 0.00000 0.00001 -0.00000 0.00001 1.92038 A22 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86253 -0.00000 -0.00002 -0.00000 -0.00002 1.86251 A24 1.90328 -0.00000 -0.00000 0.00000 -0.00000 1.90328 A25 1.93792 -0.00000 -0.00001 -0.00000 -0.00001 1.93791 A26 1.91248 0.00000 0.00002 0.00000 0.00002 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91928 0.00000 -0.00001 -0.00000 -0.00001 1.91927 A29 1.87952 -0.00000 -0.00002 0.00000 -0.00002 1.87950 A30 1.91682 0.00000 0.00003 0.00000 0.00003 1.91685 A31 1.91404 -0.00000 -0.00001 0.00000 -0.00001 1.91403 A32 1.89513 0.00000 0.00000 -0.00000 0.00000 1.89514 A33 1.91374 -0.00000 -0.00001 -0.00000 -0.00001 1.91373 A34 1.93112 0.00000 0.00001 0.00000 0.00001 1.93112 A35 1.92707 0.00000 0.00001 -0.00000 0.00001 1.92708 A36 1.90099 0.00000 0.00000 -0.00000 0.00000 1.90099 A37 1.89440 0.00000 0.00001 0.00000 0.00001 1.89441 A38 1.89588 -0.00000 -0.00001 0.00000 -0.00001 1.89587 A39 1.98504 -0.00000 -0.00000 0.00000 -0.00000 1.98504 A40 2.14217 -0.00000 -0.00001 -0.00000 -0.00001 2.14216 A41 2.15596 0.00000 0.00001 0.00000 0.00001 2.15597 A42 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A43 2.11096 0.00000 0.00002 -0.00000 0.00002 2.11098 A44 2.24271 -0.00000 -0.00002 0.00000 -0.00002 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 0.00000 1.99028 A46 2.08533 0.00000 -0.00001 0.00000 -0.00001 2.08533 A47 2.20752 0.00000 0.00001 0.00000 0.00001 2.20752 A48 2.11674 -0.00000 -0.00001 -0.00000 -0.00001 2.11673 A49 2.09138 0.00000 0.00001 0.00000 0.00001 2.09139 A50 2.07506 0.00000 0.00000 -0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09497 -0.00000 -0.00001 0.00000 -0.00001 2.09496 A53 2.07946 -0.00000 0.00001 -0.00000 0.00000 2.07946 A54 2.09218 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0.00000 2.07184 A73 2.07432 0.00000 0.00001 0.00000 0.00001 2.07433 A74 2.13702 -0.00000 -0.00001 -0.00000 -0.00001 2.13702 A75 2.06502 0.00000 0.00001 0.00000 0.00001 2.06503 A76 2.09481 -0.00000 -0.00001 0.00000 -0.00001 2.09480 A77 2.12332 0.00000 0.00001 -0.00000 0.00001 2.12333 A78 2.07739 0.00000 0.00001 0.00000 0.00001 2.07739 A79 2.12433 -0.00000 -0.00001 -0.00000 -0.00001 2.12432 A80 2.08145 -0.00000 0.00000 0.00000 0.00001 2.08146 A81 2.07659 -0.00000 -0.00000 -0.00000 -0.00000 2.07659 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 0.00000 2.15071 A84 3.14438 0.00000 0.00004 0.00000 0.00004 3.14442 A85 3.14246 0.00000 0.00004 0.00000 0.00004 3.14251 D1 -0.00069 0.00000 0.00004 -0.00000 0.00004 -0.00065 D2 3.13535 0.00000 0.00010 0.00000 0.00010 3.13545 D3 0.00636 -0.00000 -0.00007 0.00000 -0.00007 0.00628 D4 -3.10944 -0.00000 0.00000 -0.00000 0.00000 -3.10944 D5 1.14846 -0.00000 -0.00004 0.00000 -0.00004 1.14842 D6 -0.95336 -0.00000 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-0.00008 0.00000 -0.00008 -0.03216 D79 -0.01094 0.00000 0.00000 0.00000 0.00000 -0.01094 D80 3.11001 0.00000 0.00002 0.00000 0.00003 3.11004 D81 -3.13333 0.00000 0.00013 -0.00000 0.00013 -3.13320 D82 0.00063 0.00000 0.00011 -0.00000 0.00011 0.00073 D83 0.00777 0.00000 0.00002 -0.00000 0.00002 0.00780 D84 -3.14145 -0.00000 0.00000 -0.00000 0.00000 -3.14145 D85 0.00619 -0.00000 -0.00004 -0.00000 -0.00004 0.00616 D86 3.13794 0.00000 -0.00001 0.00000 -0.00001 3.13793 D87 -3.11494 -0.00000 -0.00006 -0.00000 -0.00006 -3.11500 D88 0.01681 -0.00000 -0.00003 -0.00000 -0.00003 0.01678 D89 3.14079 0.00000 0.00008 0.00000 0.00008 3.14087 D90 0.00184 0.00000 0.00004 -0.00000 0.00004 0.00188 D91 0.00895 0.00000 0.00005 -0.00000 0.00005 0.00900 D92 -3.13000 -0.00000 0.00002 -0.00000 0.00001 -3.12999 D93 3.13928 -0.00000 -0.00005 -0.00000 -0.00005 3.13923 D94 0.00007 -0.00000 -0.00004 0.00000 -0.00004 0.00003 D95 -0.00496 -0.00000 -0.00001 0.00000 -0.00001 -0.00497 D96 3.13901 0.00000 -0.00000 0.00000 -0.00000 3.13901 D97 0.00009 -0.00000 -0.00002 -0.00000 -0.00002 0.00007 D98 -3.13379 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13928 -0.00000 -0.00003 -0.00000 -0.00003 3.13925 D100 0.00541 0.00000 -0.00001 0.00000 -0.00001 0.00540 D101 3.13456 -0.00000 0.00001 0.00000 0.00001 3.13457 D102 -0.01705 -0.00000 -0.00001 0.00000 -0.00001 -0.01706 D103 -0.00491 -0.00000 -0.00005 -0.00000 -0.00005 -0.00496 D104 3.12666 -0.00000 -0.00006 -0.00000 -0.00007 3.12660 D105 0.03260 -0.00000 -0.00001 -0.00000 -0.00001 0.03258 D106 -3.13461 0.00000 -0.00001 -0.00000 -0.00001 -3.13462 D107 -3.11117 0.00000 0.00004 0.00000 0.00005 -3.11112 D108 0.00481 0.00000 0.00005 0.00000 0.00005 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 0.00000 -3.13947 D110 -0.00049 0.00000 0.00002 -0.00000 0.00002 -0.00047 D111 0.01225 0.00000 0.00002 -0.00000 0.00002 0.01227 D112 -3.13196 0.00000 0.00004 0.00000 0.00004 -3.13192 D113 -3.13801 0.00000 0.00003 0.00000 0.00003 -3.13798 D114 -0.00493 -0.00000 -0.00001 0.00000 -0.00001 -0.00493 D115 0.00620 0.00000 0.00001 0.00000 0.00001 0.00621 D116 3.13928 -0.00000 -0.00003 0.00000 -0.00003 3.13925 D117 -0.00626 -0.00000 -0.00001 0.00000 -0.00001 -0.00627 D118 3.12994 -0.00000 -0.00001 -0.00000 -0.00001 3.12993 D119 -3.13919 0.00000 0.00003 0.00000 0.00003 -3.13916 D120 -0.00299 0.00000 0.00003 -0.00000 0.00003 -0.00296 D121 3.11710 0.00000 -0.00001 -0.00000 -0.00002 3.11709 D122 0.00083 -0.00000 -0.00002 -0.00000 -0.00002 0.00082 D123 -0.01924 0.00000 -0.00002 -0.00000 -0.00002 -0.01925 D124 -3.13550 -0.00000 -0.00002 -0.00000 -0.00002 -3.13552 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001861 0.000006 NO RMS Displacement 0.000336 0.000004 NO Predicted change in Energy=-6.465860D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904990 8.064276 6.675687 2 9 0 -1.752087 11.004194 3.035848 3 9 0 2.296330 9.258795 -0.100023 4 8 0 1.182299 8.323106 4.443770 5 7 0 1.088865 11.261556 5.002152 6 7 0 2.345380 11.047038 5.440327 7 7 0 2.230159 12.965984 4.247747 8 7 0 -0.469176 7.321264 6.504811 9 7 0 3.560764 4.031844 12.060180 10 6 0 2.985811 12.095777 4.963078 11 6 0 1.043350 12.403352 4.290506 12 6 0 0.041207 10.303145 5.229383 13 6 0 0.060702 9.131443 4.219259 14 6 0 -1.251239 8.299383 4.378405 15 6 0 -1.236363 7.070973 3.468126 16 6 0 -1.416645 7.872528 5.805726 17 6 0 -2.172758 7.350944 8.051050 18 6 0 -0.872583 7.022501 7.785900 19 6 0 2.813044 4.542558 11.337326 20 6 0 0.073907 6.393681 8.712181 21 6 0 -0.174359 6.353313 10.086975 22 6 0 0.717541 5.746424 10.949452 23 6 0 1.888250 5.170100 10.448213 24 6 0 2.150194 5.213580 9.076944 25 6 0 1.249503 5.820100 8.221399 26 6 0 0.169083 9.642181 2.794995 27 6 0 1.207099 9.217001 1.972985 28 6 0 1.289298 9.684021 0.674073 29 6 0 0.369487 10.570373 0.144973 30 6 0 -0.666690 11.007040 0.957909 31 6 0 -0.744665 10.537900 2.253326 32 1 0 4.037229 12.242241 5.144295 33 1 0 0.133736 12.770105 3.844103 34 1 0 1.064418 7.914940 5.314801 35 1 0 -2.087818 8.945204 4.109638 36 1 0 -2.732567 7.191882 8.956081 37 1 0 -1.064057 6.817163 10.490094 38 1 0 0.522155 5.721130 12.011689 39 1 0 3.056749 4.769678 8.691766 40 1 0 1.444447 5.849696 7.159628 41 1 0 1.945724 8.532847 2.358659 42 1 0 0.472473 10.911536 -0.874148 43 1 0 -1.409203 11.707128 0.604458 44 1 0 -0.910997 10.826161 5.183067 45 1 0 0.174143 9.901057 6.231359 46 1 0 -0.369853 6.454994 3.699081 47 1 0 -2.138620 6.477994 3.608786 48 1 0 -1.178035 7.372878 2.423919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818789 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664159 4.216764 4.771020 0.000000 5 N 5.382769 3.464621 5.612595 2.992492 0.000000 6 N 6.163552 4.751062 5.822001 3.125010 1.347904 7 N 7.502759 4.601696 5.714083 4.763691 2.185579 8 N 2.552343 5.219534 7.417943 2.824703 4.495706 9 N 9.330555 12.580883 13.296253 9.059897 10.401671 10 C 7.340815 5.230052 5.844557 4.213713 2.072644 11 C 6.332935 3.368424 5.543911 4.085487 1.346184 12 C 3.972960 2.918727 5.880376 2.416575 1.437975 13 C 3.996025 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060932 5.793275 2.434532 3.826175 15 C 3.749588 3.990370 5.477058 2.893034 5.031988 16 C 1.734581 4.194290 7.112369 2.968578 4.290550 17 C 1.713660 6.218958 9.489606 5.021352 5.935221 18 C 2.539399 6.260224 8.788106 4.133274 5.437473 19 C 8.174918 11.467680 12.382360 8.029507 9.394261 20 C 3.976433 7.537363 9.529060 4.813580 6.204084 21 C 4.692614 8.592922 10.877548 6.129141 7.179276 22 C 6.063022 9.816737 11.701292 7.012788 8.119417 23 C 6.751545 10.110977 11.320302 6.818589 8.210019 24 C 6.280716 9.233301 10.030047 5.663239 7.369420 25 C 4.968437 7.923023 9.064575 4.532111 6.324459 26 C 5.196102 2.367273 3.612935 2.342013 2.887892 27 C 6.352437 3.616700 2.342122 2.627630 3.656506 28 C 7.499000 4.070732 1.339461 4.009258 4.610971 29 C 7.723532 3.611985 2.343712 4.918387 4.958571 30 C 6.809026 2.344339 3.599315 4.772158 4.416181 31 C 5.508457 1.358186 4.052408 3.662860 3.382537 32 H 8.245906 6.284465 6.279694 4.899080 3.110434 33 H 6.276668 2.707037 5.706334 4.608133 2.128161 34 H 4.198871 4.761283 5.713481 0.969118 3.361277 35 H 2.833445 2.346312 6.086077 3.345492 4.031549 36 H 2.447652 7.109446 10.562905 6.080033 6.840990 37 H 4.415204 8.577318 11.375603 6.623595 7.382764 38 H 6.760813 10.660613 12.741913 8.029911 8.952714 39 H 7.103611 9.694509 9.900807 5.846870 7.722066 40 H 4.904708 7.334319 8.065370 3.682712 5.836897 41 H 6.510431 4.498882 2.587479 2.230357 3.894626 42 H 8.747237 4.499481 2.580170 5.956851 5.918899 43 H 7.236544 2.554084 4.496844 5.736532 5.077263 44 H 3.719130 2.312937 6.376098 3.345704 2.054689 45 H 3.612790 3.890831 6.708396 2.588780 2.049054 46 H 4.228107 4.800590 5.422455 2.540389 5.189305 47 H 3.536876 4.578662 6.415364 3.889748 5.936378 48 H 4.640898 3.726989 4.690221 3.248677 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789180 6.651587 0.000000 9 N 9.721757 11.942507 7.610705 0.000000 10 C 1.318245 1.356455 6.091785 10.757622 0.000000 11 C 2.203851 1.314115 5.746172 11.695613 2.078487 12 C 2.430450 3.584108 3.283112 9.918482 3.457620 13 C 3.221841 4.405798 2.963320 9.986810 4.230461 14 C 4.648974 5.823604 2.467781 10.018829 5.719007 15 C 5.703293 6.883003 3.142082 10.299133 6.731291 16 C 4.935977 6.455213 1.300119 8.868126 6.158531 17 C 6.394573 8.085757 2.300853 7.743567 7.658971 18 C 5.661617 7.580932 1.375931 6.846025 6.970915 19 C 8.792131 11.025243 6.468955 1.158634 9.884938 20 C 6.125223 8.232604 2.455164 5.380107 7.419491 21 C 7.069051 9.143615 3.722330 4.820156 8.319668 22 C 7.816446 9.966088 4.862433 3.501060 9.016430 23 C 7.734746 9.966869 5.073005 2.586768 8.902602 24 C 6.876941 9.133855 4.233119 3.505125 8.061437 25 C 6.021311 8.235001 2.855525 4.824524 7.281176 26 C 3.702388 4.172073 4.422303 11.350024 4.319106 27 C 4.082545 4.502895 5.190488 11.583483 4.515730 28 C 5.068560 4.942433 6.532408 12.913175 5.204832 29 C 5.672049 5.102334 7.190800 13.960973 5.690882 30 C 5.400577 4.801274 6.662738 13.776253 5.528787 31 C 4.468173 4.326995 5.338329 12.531555 4.866845 32 H 2.092486 2.143154 6.809897 10.745562 1.076928 33 H 3.226183 2.143894 6.093664 12.474199 3.137061 34 H 3.386246 5.292505 2.029898 8.173758 4.614635 35 H 5.083472 5.901752 3.315726 10.920563 6.032924 36 H 7.280681 8.951945 3.338923 7.695927 8.525966 37 H 7.417294 9.360916 4.060847 5.622467 8.649456 38 H 8.652876 10.755649 5.819697 3.476950 9.817772 39 H 7.105150 9.360128 4.870884 3.484916 8.220698 40 H 5.547977 7.729033 2.501250 5.639042 6.798100 41 H 3.997194 4.827242 4.948762 10.816047 4.534230 42 H 6.587772 5.791721 8.259891 14.972126 6.464712 43 H 6.157779 5.301248 7.411722 14.657562 6.201997 44 H 3.273983 3.914144 3.771805 10.651482 4.104318 45 H 2.579394 4.189952 2.672820 8.938233 3.785605 46 H 5.611711 7.032360 2.938096 9.551407 6.684055 47 H 6.658600 7.847835 3.447478 10.482971 7.723559 48 H 5.917146 6.798895 4.142321 11.246166 6.789014 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417025 1.547132 0.000000 14 C 4.702704 2.531727 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373624 2.892301 2.506851 1.498936 2.477774 17 C 7.071907 4.645313 4.779241 3.903467 4.685980 18 C 6.696427 4.258335 4.247304 3.658529 4.333343 19 C 10.704278 8.841629 8.905062 8.891497 9.204069 20 C 7.523774 5.235920 5.261356 4.916231 5.447536 21 C 8.466690 6.264490 6.496410 6.126551 6.741814 22 C 9.421380 7.344408 7.562095 7.319314 7.844897 23 C 9.536831 7.549563 7.604738 7.516075 7.880238 24 C 8.707922 6.719764 6.581241 6.570251 6.810104 25 C 7.670308 5.523570 5.328730 5.212404 5.507977 26 C 3.259595 2.525762 1.516947 2.515473 3.006575 27 C 3.943419 3.625347 2.523350 3.559704 3.579300 28 C 4.531428 4.763601 3.792510 4.700386 4.584072 29 C 4.582504 5.102000 4.331937 5.070117 5.086049 30 C 3.997515 4.386579 3.831888 4.401465 4.703014 31 C 3.290442 3.087008 2.547867 3.127864 3.706357 32 H 3.117407 4.442469 5.132789 6.640829 7.573792 33 H 1.077581 2.830805 3.658680 4.710732 5.873554 34 H 4.603854 2.599574 1.920296 2.527232 3.068564 35 H 4.668588 2.762351 2.159361 1.090497 2.156213 36 H 7.948872 5.591249 5.831101 4.937207 5.689543 37 H 8.607065 6.406931 6.778226 6.291642 7.028666 38 H 10.224501 8.199137 8.518518 8.249809 8.826491 39 H 9.038687 7.190331 6.928536 7.044336 7.142352 40 H 7.165414 5.052538 4.618483 4.582892 4.722865 41 H 4.418950 3.873267 2.715411 3.788727 3.673372 42 H 5.406022 6.148921 5.411200 6.114233 6.043624 43 H 4.481818 5.046265 4.675635 5.087274 5.452009 44 H 2.665271 1.087374 2.178346 2.673546 4.141053 45 H 3.283887 1.087797 2.157248 2.833816 4.199328 46 H 6.142466 4.161618 2.760316 2.154088 1.087939 47 H 6.760143 4.691456 3.500070 2.167306 1.088796 48 H 5.807268 4.235994 2.801833 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712920 1.397100 26 C 3.835454 6.193553 5.732096 10.294081 6.750919 27 C 4.835447 7.200588 6.552167 10.588690 7.394053 28 C 6.077623 8.476371 7.895284 11.935720 8.770102 29 C 6.520181 8.906951 8.515510 12.945049 9.535679 30 C 5.821420 8.120833 7.908250 12.713393 9.053193 31 C 4.491693 6.768289 6.556201 11.450784 7.717604 32 H 7.019731 8.422467 7.637409 9.956775 7.914758 33 H 5.498901 7.237792 7.041690 11.446380 8.022503 34 H 2.529522 4.276033 3.264162 7.120496 3.851952 35 H 2.116086 4.252483 4.323019 9.779633 5.689176 36 H 3.481331 1.075997 2.203986 6.591134 2.927953 37 H 4.814709 2.731863 2.718729 4.574225 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397059 39 H 6.161831 5.866958 4.619032 2.666451 3.396344 40 H 3.756428 4.016534 2.671388 4.586374 2.141196 41 H 4.860433 7.124752 6.299122 9.863625 6.960386 42 H 7.577932 9.966656 9.588025 13.970049 10.605073 43 H 6.461997 8.660894 8.591089 13.577661 9.806503 44 H 3.060609 4.679156 4.609126 9.551285 5.750787 45 H 2.612796 3.914371 3.434868 7.858003 4.297233 46 H 2.746476 4.795084 4.156549 8.492999 5.033076 47 H 2.700466 4.527352 4.398593 9.380576 5.563005 48 H 3.426836 5.714416 5.382091 10.168001 6.486018 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006721 9.053889 9.029219 7.937266 6.724691 27 C 8.714698 9.636469 9.416520 8.208717 7.112201 28 C 10.091512 11.018847 10.782766 9.556894 8.479009 29 C 10.813083 11.837584 11.731425 10.566279 9.411066 30 C 10.258626 11.376340 11.430812 10.364253 9.128769 31 C 8.899554 10.035880 10.144047 9.126355 7.864619 32 H 8.766244 9.322865 9.097517 8.272164 7.647475 33 H 8.957879 10.007943 10.220209 9.410090 8.289042 34 H 5.171740 6.047485 5.879181 4.757097 3.587606 35 H 6.790271 8.055141 8.380815 7.520631 6.149029 36 H 2.920025 4.238646 5.259849 5.269691 4.275328 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139818 1.079924 41 H 8.304937 9.114511 8.760836 7.496312 6.497340 42 H 11.888734 12.904881 12.773581 11.589033 10.452534 43 H 10.959302 12.127322 12.268066 11.252488 9.987172 44 H 6.678122 7.855384 8.218793 7.485601 6.241783 45 H 5.251068 6.310044 6.565209 5.828771 4.665926 46 H 6.391693 7.365621 7.231927 6.067385 4.845282 47 H 6.770583 7.910639 8.043881 7.063527 5.760937 48 H 7.795466 8.883877 8.868124 7.746122 6.474166 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219395 5.217175 5.837679 6.421892 6.417040 33 H 3.299362 4.156650 4.572562 4.310216 3.475514 34 H 3.183459 3.589353 4.971576 5.853322 5.616077 35 H 2.703269 3.936450 4.873794 4.939442 4.025440 36 H 7.237577 8.269565 9.538229 9.933407 9.099123 37 H 8.289506 9.135563 10.493399 11.097890 10.419958 38 H 10.022313 10.652035 12.034723 12.820196 12.310169 39 H 8.176296 8.266916 9.568598 10.673196 10.610431 40 H 5.921108 6.188404 7.535818 8.523246 8.337651 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875982 4.168975 5.145562 5.204561 4.236079 45 H 3.446105 4.434938 5.672222 6.126193 5.453391 46 H 3.356484 3.618683 4.725470 5.487682 5.321960 47 H 3.999978 4.622969 5.535501 5.919135 5.450320 48 H 2.664988 3.048441 3.806715 4.220473 3.951936 31 32 33 34 35 31 C 0.000000 32 H 5.842003 0.000000 33 H 2.878350 4.148060 0.000000 34 H 4.418747 5.252829 5.157689 0.000000 35 H 2.790454 7.032580 4.431217 3.528520 0.000000 36 H 7.750775 9.266390 8.091020 5.310257 5.194021 37 H 9.043796 9.166905 9.002301 5.702559 6.803445 38 H 10.955901 10.101571 10.795758 7.067897 8.924631 39 H 9.443339 8.329772 9.800545 5.026525 8.055898 40 H 7.130446 7.186705 7.784776 2.795182 5.600134 41 H 3.357011 5.088592 4.841921 3.145994 4.416494 42 H 3.376704 7.120388 5.082413 6.901672 5.937986 43 H 2.127786 7.110562 3.742443 6.533515 4.513871 44 H 2.948583 5.147012 2.581320 3.520629 2.464784 45 H 4.132133 4.646104 3.732568 2.361637 3.245277 46 H 4.347506 7.416417 6.336818 2.607513 3.053049 47 H 4.501468 8.586352 6.694000 3.903172 2.518046 48 H 3.199105 7.636106 5.733038 3.698597 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297289 0.000000 38 H 4.700327 2.456137 0.000000 39 H 6.281172 4.940366 4.283843 0.000000 40 H 4.740902 4.280255 4.940612 2.472530 0.000000 41 H 8.198205 8.838698 10.154471 7.450105 5.522670 42 H 10.988245 12.176651 13.891998 11.657943 9.545079 43 H 9.585841 11.034341 13.026406 11.553246 9.242461 44 H 5.546326 6.652821 8.645539 8.045804 5.849796 45 H 4.817957 5.401885 7.141787 6.379191 4.346134 46 H 5.810462 6.836004 8.392479 6.285602 3.953916 47 H 5.427336 6.972956 8.846545 7.466384 5.083463 48 H 6.717028 8.086098 9.876450 7.999747 5.623560 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213787 4.689134 0.000000 45 H 4.473064 7.183196 6.118079 1.769819 0.000000 46 H 3.387639 6.440862 6.184000 4.647812 4.310883 47 H 4.739947 6.824280 6.074692 4.784556 4.893273 48 H 3.332814 5.111118 4.706337 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395158 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3119011598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720985620 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000058 0.000126 -0.000191 Rot= 1.000000 -0.000006 0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 -0.000001758 -0.000001683 2 9 -0.000000006 -0.000000586 -0.000000524 3 9 0.000002346 0.000001750 0.000001123 4 8 0.000000599 0.000000555 0.000000333 5 7 -0.000001073 0.000000317 0.000000864 6 7 -0.000001206 0.000001031 0.000001142 7 7 -0.000001320 0.000001053 0.000001673 8 7 0.000000087 -0.000000484 -0.000000447 9 7 -0.000001202 0.000000512 0.000000820 10 6 -0.000001175 0.000001258 0.000001991 11 6 -0.000001271 0.000000406 0.000000883 12 6 -0.000000841 -0.000000169 0.000000111 13 6 0.000000584 0.000000179 -0.000000079 14 6 0.000000772 -0.000000756 -0.000000835 15 6 0.000001695 -0.000000246 -0.000000819 16 6 -0.000000079 -0.000000807 -0.000001059 17 6 -0.000000795 -0.000001518 -0.000001172 18 6 -0.000000605 -0.000000915 -0.000000991 19 6 -0.000000975 0.000000079 0.000000941 20 6 -0.000000695 -0.000000593 -0.000000302 21 6 -0.000001304 -0.000000908 -0.000000577 22 6 -0.000001619 -0.000000605 -0.000000172 23 6 -0.000001010 -0.000000007 0.000000207 24 6 -0.000000254 0.000000288 0.000000164 25 6 -0.000000137 -0.000000042 -0.000000013 26 6 0.000000749 0.000000440 0.000000182 27 6 0.000001492 0.000000918 0.000000319 28 6 0.000001820 0.000001111 0.000000624 29 6 0.000001742 0.000000763 0.000000310 30 6 0.000001155 0.000000270 -0.000000203 31 6 0.000000762 -0.000000060 -0.000000277 32 1 -0.000001538 0.000001738 0.000002354 33 1 -0.000001141 0.000000125 0.000000504 34 1 0.000000398 0.000000242 0.000000419 35 1 0.000000326 -0.000000800 -0.000001247 36 1 -0.000001082 -0.000001928 -0.000001759 37 1 -0.000001687 -0.000001359 -0.000000945 38 1 -0.000001956 -0.000000898 -0.000000290 39 1 0.000000179 0.000000733 0.000000781 40 1 0.000000381 0.000000286 0.000000097 41 1 0.000001469 0.000001225 0.000000779 42 1 0.000002058 0.000000981 0.000000466 43 1 0.000000909 -0.000000024 -0.000000374 44 1 -0.000000904 -0.000000476 -0.000000330 45 1 -0.000001007 -0.000000201 0.000000150 46 1 0.000001822 -0.000000062 -0.000000678 47 1 0.000001789 -0.000000848 -0.000001508 48 1 0.000002020 -0.000000210 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000066 Search for a local minimum. Step number 169 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 DE= -6.50D-09 DEPred=-6.47D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00219 0.00308 0.00421 0.00601 0.00697 Eigenvalues --- 0.00782 0.00847 0.01188 0.01421 0.01521 Eigenvalues --- 0.01684 0.01765 0.01874 0.01923 0.02012 Eigenvalues --- 0.02064 0.02101 0.02135 0.02153 0.02161 Eigenvalues --- 0.02217 0.02249 0.02258 0.02278 0.02322 Eigenvalues --- 0.02336 0.02385 0.02426 0.02686 0.02762 Eigenvalues --- 0.03001 0.03594 0.03999 0.04391 0.04603 Eigenvalues --- 0.04831 0.04869 0.05229 0.05370 0.05502 Eigenvalues --- 0.05623 0.05725 0.05971 0.06269 0.07086 Eigenvalues --- 0.07854 0.08345 0.08933 0.09469 0.11180 Eigenvalues --- 0.12187 0.13513 0.13610 0.13808 0.14130 Eigenvalues --- 0.14411 0.14934 0.15193 0.15420 0.15466 Eigenvalues --- 0.15635 0.15879 0.15957 0.16457 0.17023 Eigenvalues --- 0.17500 0.18655 0.19187 0.19780 0.19957 Eigenvalues --- 0.21015 0.21591 0.22082 0.22188 0.22501 Eigenvalues --- 0.22829 0.23702 0.23885 0.24045 0.24222 Eigenvalues --- 0.24798 0.25185 0.25423 0.25995 0.27494 Eigenvalues --- 0.28287 0.29109 0.29705 0.30470 0.31823 Eigenvalues --- 0.33251 0.33688 0.34516 0.35348 0.36357 Eigenvalues --- 0.37304 0.37952 0.38287 0.39018 0.41298 Eigenvalues --- 0.42428 0.43390 0.43620 0.44876 0.45494 Eigenvalues --- 0.45631 0.46083 0.46645 0.47123 0.47777 Eigenvalues --- 0.47962 0.48500 0.49065 0.49214 0.49403 Eigenvalues --- 0.49987 0.50364 0.51088 0.51646 0.52445 Eigenvalues --- 0.53658 0.54168 0.55046 0.57242 0.58776 Eigenvalues --- 0.60077 0.60490 0.61476 0.62335 0.62807 Eigenvalues --- 0.63315 0.63765 0.64027 0.64944 0.66673 Eigenvalues --- 0.72526 0.75421 1.32608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.58549826D-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: 0.99765 0.00235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 -0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 -0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 -0.00000 0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 -0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 -0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 -0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 -0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 -0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 -0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 -0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 -0.00000 0.00000 0.00000 1.90099 A37 1.89441 -0.00000 -0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 -0.00000 -0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 -0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 0.00000 -0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 -0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 -0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 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0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13916 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 -0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.678949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064259 6.675679 2 9 0 -1.752087 11.004198 3.035853 3 9 0 2.296318 9.258793 -0.100030 4 8 0 1.182298 8.323105 4.443767 5 7 0 1.088870 11.261549 5.002159 6 7 0 2.345381 11.047027 5.440343 7 7 0 2.230177 12.965971 4.247759 8 7 0 -0.469178 7.321266 6.504809 9 7 0 3.560775 4.031868 12.060181 10 6 0 2.985820 12.095762 4.963098 11 6 0 1.043365 12.403344 4.290510 12 6 0 0.041207 10.303143 5.229384 13 6 0 0.060701 9.131443 4.219258 14 6 0 -1.251241 8.299383 4.378402 15 6 0 -1.236365 7.070975 3.468122 16 6 0 -1.416649 7.872525 5.805722 17 6 0 -2.172765 7.350929 8.051043 18 6 0 -0.872587 7.022496 7.785897 19 6 0 2.813050 4.542577 11.337328 20 6 0 0.073905 6.393682 8.712179 21 6 0 -0.174360 6.353318 10.086973 22 6 0 0.717542 5.746433 10.949451 23 6 0 1.888254 5.170113 10.448213 24 6 0 2.150197 5.213590 9.076944 25 6 0 1.249503 5.820104 8.221397 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207094 9.217001 1.972981 28 6 0 1.289290 9.684022 0.674069 29 6 0 0.369479 10.570376 0.144972 30 6 0 -0.666694 11.007045 0.957911 31 6 0 -0.744667 10.537904 2.253328 32 1 0 4.037238 12.242222 5.144322 33 1 0 0.133757 12.770099 3.844099 34 1 0 1.064419 7.914939 5.314799 35 1 0 -2.087819 8.945204 4.109635 36 1 0 -2.732576 7.191859 8.956072 37 1 0 -1.064058 6.817167 10.490091 38 1 0 0.522158 5.721142 12.011689 39 1 0 3.056753 4.769690 8.691768 40 1 0 1.444446 5.849698 7.159627 41 1 0 1.945717 8.532844 2.358653 42 1 0 0.472464 10.911539 -0.874149 43 1 0 -1.409206 11.707135 0.604463 44 1 0 -0.910995 10.826163 5.183065 45 1 0 0.174137 9.901053 6.231360 46 1 0 -0.369854 6.454995 3.699075 47 1 0 -2.138621 6.477995 3.608781 48 1 0 -1.178037 7.372881 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818794 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664163 4.216764 4.771022 0.000000 5 N 5.382779 3.464625 5.612602 2.992488 0.000000 6 N 6.163558 4.751068 5.822020 3.125008 1.347904 7 N 7.502772 4.601705 5.714090 4.763683 2.185579 8 N 2.552343 5.219531 7.417943 2.824703 4.495698 9 N 9.330555 12.580873 13.296252 9.059891 10.401647 10 C 7.340823 5.230061 5.844576 4.213708 2.072644 11 C 6.332950 3.368431 5.543910 4.085479 1.346184 12 C 3.972970 2.918725 5.880379 2.416575 1.437975 13 C 3.996030 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749583 3.990372 5.477053 2.893033 5.031987 16 C 1.734580 4.194290 7.112368 2.968580 4.290550 17 C 1.713660 6.218961 9.489607 5.021356 5.935226 18 C 2.539399 6.260222 8.788107 4.133275 5.437469 19 C 8.174918 11.467672 12.382361 8.029503 9.394240 20 C 3.976433 7.537359 9.529062 4.813580 6.204074 21 C 4.692614 8.592916 10.877549 6.129140 7.179263 22 C 6.063022 9.816730 11.701293 7.012786 8.119401 23 C 6.751545 10.110970 11.320303 6.818586 8.210001 24 C 6.280715 9.233296 10.030049 5.663236 7.369403 25 C 4.968436 7.923020 9.064577 4.532110 6.324446 26 C 5.196106 2.367273 3.612935 2.342014 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610978 29 C 7.723532 3.611985 2.343712 4.918388 4.958579 30 C 6.809028 2.344339 3.599315 4.772159 4.416188 31 C 5.508460 1.358186 4.052408 3.662861 3.382542 32 H 8.245912 6.284475 6.279720 4.899075 3.110434 33 H 6.276688 2.707042 5.706321 4.608124 2.128161 34 H 4.198876 4.761283 5.713483 0.969119 3.361270 35 H 2.833448 2.346312 6.086073 3.345493 4.031552 36 H 2.447652 7.109450 10.562906 6.080037 6.840998 37 H 4.415205 8.577312 11.375603 6.623594 7.382752 38 H 6.760813 10.660605 12.741914 8.029909 8.952697 39 H 7.103610 9.694504 9.900809 5.846867 7.722047 40 H 4.904707 7.334317 8.065372 3.682710 5.836885 41 H 6.510432 4.498882 2.587479 2.230359 3.894629 42 H 8.747237 4.499481 2.580169 5.956852 5.918907 43 H 7.236546 2.554084 4.496844 5.736533 5.077269 44 H 3.719148 2.312931 6.376096 3.345704 2.054689 45 H 3.612797 3.890826 6.708402 2.588783 2.049054 46 H 4.228103 4.800591 5.422449 2.540388 5.189302 47 H 3.536867 4.578665 6.415357 3.889747 5.936378 48 H 4.640893 3.726991 4.690214 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651577 0.000000 9 N 9.721722 11.942471 7.610703 0.000000 10 C 1.318245 1.356455 6.091772 10.757580 0.000000 11 C 2.203851 1.314115 5.746166 11.695586 2.078488 12 C 2.430450 3.584108 3.283107 9.918469 3.457620 13 C 3.221843 4.405796 2.963318 9.986803 4.230461 14 C 4.648974 5.823605 2.467781 10.018827 5.719007 15 C 5.703293 6.883003 3.142085 10.299136 6.731291 16 C 4.935974 6.455213 1.300119 8.868125 6.158529 17 C 6.394571 8.085763 2.300854 7.743567 7.658972 18 C 5.661606 7.580927 1.375931 6.846025 6.970905 19 C 8.792099 11.025211 6.468954 1.158634 9.884901 20 C 6.125205 8.232590 2.455164 5.380106 7.419473 21 C 7.069029 9.143599 3.722329 4.820157 8.319645 22 C 7.816420 9.966066 4.862432 3.501061 9.016401 23 C 7.734717 9.966842 5.073005 2.586768 8.902570 24 C 6.876915 9.133829 4.233119 3.505124 8.061408 25 C 6.021290 8.234982 2.855525 4.824523 7.281153 26 C 3.702397 4.172075 4.422302 11.350018 4.319114 27 C 4.082559 4.502898 5.190488 11.583480 4.515742 28 C 5.068577 4.942441 6.532408 12.913172 5.204850 29 C 5.672066 5.102346 7.190799 13.960969 5.690902 30 C 5.400591 4.801286 6.662737 13.776247 5.528804 31 C 4.468183 4.327003 5.338328 12.531547 4.866857 32 H 2.092486 2.143154 6.809883 10.745512 1.076928 33 H 3.226183 2.143895 6.093660 12.474179 3.137061 34 H 3.386236 5.292493 2.029899 8.173751 4.614624 35 H 5.083474 5.901757 3.315726 10.920562 6.032928 36 H 7.280681 8.951955 3.338923 7.695928 8.525970 37 H 7.417274 9.360901 4.060846 5.622469 8.649435 38 H 8.652848 10.755625 5.819696 3.476952 9.817741 39 H 7.105123 9.360100 4.870885 3.484914 8.220666 40 H 5.547959 7.729016 2.501251 5.639041 6.798080 41 H 3.997206 4.827241 4.948763 10.816045 4.534239 42 H 6.587790 5.791735 8.259890 14.972122 6.464734 43 H 6.157792 5.301263 7.411720 14.657555 6.202014 44 H 3.273982 3.914145 3.771805 10.651474 4.104318 45 H 2.579393 4.189952 2.672813 8.938221 3.785604 46 H 5.611708 7.032355 2.938101 9.551412 6.684051 47 H 6.658599 7.847835 3.447481 10.482977 7.723559 48 H 5.917149 6.798896 4.142323 11.246169 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531728 1.561680 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498936 2.477774 17 C 7.071916 4.645320 4.779244 3.903468 4.685978 18 C 6.696426 4.258335 4.247304 3.658529 4.333343 19 C 10.704255 8.841618 8.905056 8.891496 9.204073 20 C 7.523765 5.235916 5.261354 4.916231 5.447538 21 C 8.466679 6.264484 6.496407 6.126550 6.741816 22 C 9.421365 7.344399 7.562092 7.319313 7.844900 23 C 9.536812 7.549554 7.604733 7.516074 7.880241 24 C 8.707904 6.719755 6.581237 6.570251 6.810108 25 C 7.670294 5.523564 5.328727 5.212404 5.507980 26 C 3.259594 2.525762 1.516947 2.515473 3.006574 27 C 3.943416 3.625349 2.523350 3.559703 3.579296 28 C 4.531427 4.763603 3.792511 4.700383 4.584067 29 C 4.582507 5.102001 4.331937 5.070116 5.086046 30 C 3.997520 4.386579 3.831889 4.401464 4.703013 31 C 3.290446 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830804 3.658675 4.710733 5.873552 34 H 4.603845 2.599572 1.920297 2.527235 3.068566 35 H 4.668593 2.762352 2.159362 1.090497 2.156212 36 H 7.948885 5.591258 5.831105 4.937208 5.689539 37 H 8.607056 6.406924 6.778223 6.291641 7.028667 38 H 10.224484 8.199128 8.518514 8.249808 8.826494 39 H 9.038666 7.190322 6.928532 7.044336 7.142356 40 H 7.165401 5.052533 4.618481 4.582892 4.722867 41 H 4.418945 3.873269 2.715411 3.788724 3.673367 42 H 5.406025 6.148922 5.411201 6.114231 6.043620 43 H 4.481825 5.046265 4.675635 5.087273 5.452009 44 H 2.665272 1.087374 2.178346 2.673549 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193556 5.732097 10.294077 6.750918 27 C 4.835447 7.200590 6.552168 10.588688 7.394054 28 C 6.077622 8.476372 7.895284 11.935719 8.770103 29 C 6.520180 8.906952 8.515510 12.945046 9.535679 30 C 5.821419 8.120834 7.908249 12.713389 9.053191 31 C 4.491693 6.768291 6.556200 11.450779 7.717602 32 H 7.019728 8.422465 7.637397 9.956731 7.914735 33 H 5.498905 7.237806 7.041693 11.446363 8.022499 34 H 2.529526 4.276038 3.264165 7.120491 3.851952 35 H 2.116087 4.252485 4.323019 9.779631 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927952 37 H 4.814708 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586374 2.141196 41 H 4.860434 7.124754 6.299124 9.863625 6.960387 42 H 7.577931 9.966656 9.588024 13.970046 10.605073 43 H 6.461996 8.660895 8.591088 13.577655 9.806501 44 H 3.060615 4.679169 4.609131 9.551278 5.750788 45 H 2.612794 3.914375 3.434866 7.857992 4.297227 46 H 2.746476 4.795082 4.156550 8.493004 5.033080 47 H 2.700464 4.527346 4.398592 9.380582 5.563007 48 H 3.426835 5.714414 5.382092 10.168005 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006718 9.053886 9.029215 7.937264 6.724690 27 C 8.714698 9.636468 9.416520 8.208717 7.112201 28 C 10.091512 11.018846 10.782765 9.556894 8.479009 29 C 10.813081 11.837582 11.731423 10.566278 9.411066 30 C 10.258622 11.376336 11.430808 10.364251 9.128768 31 C 8.899550 10.035875 10.144042 9.126351 7.864617 32 H 8.766216 9.322831 9.097479 8.272129 7.647448 33 H 8.957874 10.007933 10.220195 9.410077 8.289033 34 H 5.171739 6.047483 5.879177 4.757094 3.587604 35 H 6.790270 8.055140 8.380814 7.520631 6.149029 36 H 2.920027 4.238647 5.259849 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304938 9.114511 8.760836 7.496313 6.497342 42 H 11.888733 12.904879 12.773580 11.589033 10.452534 43 H 10.959297 12.127317 12.268061 11.252485 9.987170 44 H 6.678120 7.855380 8.218789 7.485598 6.241782 45 H 5.251060 6.310035 6.565199 5.828763 4.665920 46 H 6.391697 7.365626 7.231932 6.067390 4.845286 47 H 6.770585 7.910643 8.043886 7.063532 5.760940 48 H 7.795468 8.883879 8.868127 7.746126 6.474169 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219405 5.217191 5.837702 6.421917 6.417061 33 H 3.299353 4.156639 4.572551 4.310207 3.475508 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237581 8.269568 9.538231 9.933408 9.099126 37 H 8.289503 9.135562 10.493397 11.097887 10.419953 38 H 10.022309 10.652034 12.034722 12.820193 12.310164 39 H 8.176294 8.266916 9.568598 10.673196 10.610429 40 H 5.921108 6.188405 7.535819 8.523247 8.337650 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236074 45 H 3.446106 4.434942 5.672226 6.126195 5.453391 46 H 3.356483 3.618679 4.725466 5.487679 5.321959 47 H 3.999977 4.622965 5.535496 5.919132 5.450319 48 H 2.664987 3.048437 3.806709 4.220470 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842016 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252817 5.157681 0.000000 35 H 2.790452 7.032583 4.431222 3.528523 0.000000 36 H 7.750779 9.266390 8.091038 5.310262 5.194023 37 H 9.043791 9.166880 9.002298 5.702558 6.803444 38 H 10.955895 10.101535 10.795748 7.067895 8.924630 39 H 9.443336 8.329734 9.800529 5.026521 8.055898 40 H 7.130445 7.186681 7.784766 2.795180 5.600135 41 H 3.357011 5.088604 4.841909 3.145996 4.416492 42 H 3.376704 7.120416 5.082404 6.901674 5.937982 43 H 2.127786 7.110583 3.742442 6.533516 4.513868 44 H 2.948578 5.147012 2.581322 3.520630 2.464787 45 H 4.132132 4.646103 3.732569 2.361638 3.245275 46 H 4.347506 7.416413 6.336813 2.607516 3.053049 47 H 4.501469 8.586351 6.694001 3.903174 2.518046 48 H 3.199106 7.636111 5.733035 3.698600 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838698 10.154472 7.450106 5.522671 42 H 10.988246 12.176647 13.891995 11.657943 9.545079 43 H 9.585844 11.034335 13.026400 11.553244 9.242460 44 H 5.546342 6.652819 8.645535 8.045800 5.849795 45 H 4.817963 5.401876 7.141777 6.379183 4.346129 46 H 5.810459 6.836007 8.392483 6.285608 3.953920 47 H 5.427329 6.972958 8.846549 7.466389 5.083466 48 H 6.717025 8.086099 9.876452 7.999752 5.623563 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689128 0.000000 45 H 4.473069 7.183198 6.118078 1.769820 0.000000 46 H 3.387633 6.440859 6.184000 4.647813 4.310882 47 H 4.739941 6.824277 6.074692 4.784558 4.893270 48 H 3.332809 5.111114 4.706337 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118551380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720525485 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000008 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000387 -0.000001693 -0.000001649 2 9 0.000000084 -0.000000577 -0.000000654 3 9 0.000002380 0.000001732 0.000001101 4 8 0.000000596 0.000000565 0.000000318 5 7 -0.000001163 0.000000373 0.000000698 6 7 -0.000001054 0.000000917 0.000001374 7 7 -0.000001424 0.000000966 0.000001615 8 7 0.000000004 -0.000000487 -0.000000636 9 7 -0.000001239 0.000000463 0.000000917 10 6 -0.000001303 0.000001352 0.000001837 11 6 -0.000001133 0.000000553 0.000000962 12 6 -0.000000704 -0.000000152 0.000000146 13 6 0.000000290 0.000000051 -0.000000002 14 6 0.000000668 -0.000000507 -0.000000790 15 6 0.000001620 -0.000000422 -0.000000995 16 6 0.000000174 -0.000000868 -0.000000933 17 6 -0.000000760 -0.000001491 -0.000001381 18 6 -0.000000529 -0.000000906 -0.000000816 19 6 -0.000001002 0.000000164 0.000000706 20 6 -0.000000657 -0.000000576 -0.000000403 21 6 -0.000001312 -0.000000936 -0.000000560 22 6 -0.000001536 -0.000000589 -0.000000225 23 6 -0.000000984 -0.000000019 0.000000274 24 6 -0.000000267 0.000000262 0.000000338 25 6 -0.000000146 0.000000018 0.000000005 26 6 0.000000806 0.000000310 0.000000145 27 6 0.000001456 0.000000902 0.000000501 28 6 0.000001853 0.000001158 0.000000573 29 6 0.000001689 0.000000806 0.000000319 30 6 0.000001108 0.000000231 -0.000000138 31 6 0.000000611 0.000000037 -0.000000244 32 1 -0.000001545 0.000001715 0.000002384 33 1 -0.000001114 0.000000132 0.000000545 34 1 0.000000318 0.000000354 0.000000307 35 1 0.000000504 -0.000000898 -0.000001145 36 1 -0.000001098 -0.000001898 -0.000001735 37 1 -0.000001691 -0.000001399 -0.000000956 38 1 -0.000001953 -0.000000903 -0.000000320 39 1 0.000000139 0.000000726 0.000000768 40 1 0.000000378 0.000000239 0.000000135 41 1 0.000001534 0.000001192 0.000000808 42 1 0.000002049 0.000001001 0.000000457 43 1 0.000000970 -0.000000078 -0.000000376 44 1 -0.000000909 -0.000000525 -0.000000284 45 1 -0.000000995 -0.000000176 0.000000130 46 1 0.000001808 -0.000000055 -0.000000654 47 1 0.000001849 -0.000000834 -0.000001535 48 1 0.000002014 -0.000000231 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000024 Search for a local minimum. Step number 170 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 71 72 74 77 78 79 80 81 82 83 84 85 86 87 88 90 94 95 96 100 101 102 103 104 105 107 109 110 111 112 114 115 116 117 118 120 123 124 125 126 127 128 129 132 133 134 135 136 137 139 140 141 142 143 144 146 147 149 150 151 153 156 157 158 159 161 162 163 166 168 169 170 DE= -2.59D-11 DEPred=-4.68D-12 R= 5.54D+00 Trust test= 5.54D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00020 0.00246 0.00310 0.00345 0.00608 Eigenvalues --- 0.00722 0.00805 0.01093 0.01258 0.01325 Eigenvalues --- 0.01496 0.01655 0.01712 0.01881 0.01999 Eigenvalues --- 0.02054 0.02072 0.02112 0.02148 0.02152 Eigenvalues --- 0.02183 0.02203 0.02242 0.02268 0.02298 Eigenvalues --- 0.02317 0.02359 0.02396 0.02553 0.02658 Eigenvalues --- 0.02973 0.03529 0.03800 0.03989 0.04455 Eigenvalues --- 0.04517 0.04849 0.05193 0.05282 0.05380 Eigenvalues --- 0.05483 0.05662 0.05752 0.05792 0.06655 Eigenvalues --- 0.07828 0.08150 0.08558 0.09439 0.10076 Eigenvalues --- 0.11546 0.11803 0.13202 0.13596 0.13903 Eigenvalues --- 0.14076 0.14588 0.14939 0.14986 0.15231 Eigenvalues --- 0.15521 0.15687 0.15908 0.16040 0.16280 Eigenvalues --- 0.16674 0.18330 0.18679 0.19170 0.20039 Eigenvalues --- 0.20919 0.21562 0.21882 0.21992 0.22133 Eigenvalues --- 0.22484 0.22560 0.23123 0.23511 0.23848 Eigenvalues --- 0.24002 0.24499 0.24854 0.25331 0.26225 Eigenvalues --- 0.27382 0.28105 0.29112 0.29500 0.30255 Eigenvalues --- 0.31339 0.32678 0.34690 0.35109 0.36171 Eigenvalues --- 0.36205 0.37026 0.37736 0.38531 0.40482 Eigenvalues --- 0.41462 0.42317 0.42614 0.43335 0.44073 Eigenvalues --- 0.45112 0.45810 0.46111 0.46900 0.47271 Eigenvalues --- 0.47809 0.48004 0.48315 0.48653 0.49515 Eigenvalues --- 0.49818 0.49906 0.50418 0.51289 0.51720 Eigenvalues --- 0.52223 0.53437 0.54353 0.55224 0.57397 Eigenvalues --- 0.58964 0.59830 0.60417 0.61488 0.62369 Eigenvalues --- 0.62592 0.63435 0.63915 0.64826 0.66306 Eigenvalues --- 0.72297 0.75324 1.30851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.19468985D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96239823D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00001 0.00001 1.83138 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00001 0.00001 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05483 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00001 0.00001 2.69880 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04338 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56067 A2 1.86474 -0.00000 0.00000 -0.00001 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.851073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904989 8.064274 6.675669 2 9 0 -1.752081 11.004193 3.035880 3 9 0 2.296306 9.258821 -0.100043 4 8 0 1.182305 8.323097 4.443765 5 7 0 1.088865 11.261544 5.002151 6 7 0 2.345382 11.047029 5.440321 7 7 0 2.230146 12.965979 4.247742 8 7 0 -0.469169 7.321268 6.504804 9 7 0 3.560742 4.031817 12.060183 10 6 0 2.985804 12.095771 4.963067 11 6 0 1.043342 12.403342 4.290507 12 6 0 0.041209 10.303130 5.229385 13 6 0 0.060709 9.131435 4.219257 14 6 0 -1.251229 8.299366 4.378391 15 6 0 -1.236329 7.070948 3.468122 16 6 0 -1.416644 7.872523 5.805714 17 6 0 -2.172753 7.350954 8.051039 18 6 0 -0.872576 7.022515 7.785894 19 6 0 2.813023 4.542543 11.337339 20 6 0 0.073910 6.393698 8.712180 21 6 0 -0.174348 6.353357 10.086977 22 6 0 0.717544 5.746457 10.949459 23 6 0 1.888236 5.170100 10.448221 24 6 0 2.150177 5.213560 9.076951 25 6 0 1.249496 5.820089 8.221401 26 6 0 0.169082 9.642181 2.794996 27 6 0 1.207088 9.217001 1.972973 28 6 0 1.289281 9.684040 0.674067 29 6 0 0.369471 10.570407 0.144985 30 6 0 -0.666701 11.007065 0.957934 31 6 0 -0.744667 10.537908 2.253346 32 1 0 4.037223 12.242240 5.144280 33 1 0 0.133727 12.770091 3.844109 34 1 0 1.064424 7.914939 5.314806 35 1 0 -2.087812 8.945176 4.109607 36 1 0 -2.732564 7.191888 8.956070 37 1 0 -1.064033 6.817236 10.490094 38 1 0 0.522165 5.721185 12.011699 39 1 0 3.056723 4.769633 8.691779 40 1 0 1.444436 5.849670 7.159630 41 1 0 1.945710 8.532838 2.358634 42 1 0 0.472458 10.911584 -0.874132 43 1 0 -1.409213 11.707159 0.604498 44 1 0 -0.910996 10.826139 5.183068 45 1 0 0.174149 9.901040 6.231359 46 1 0 -0.369824 6.454970 3.699100 47 1 0 -2.138589 6.477970 3.608765 48 1 0 -1.177977 7.372843 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818754 0.000000 3 F 8.625003 5.410155 0.000000 4 O 4.664156 4.216757 4.771035 0.000000 5 N 5.382756 3.464596 5.612593 2.992490 0.000000 6 N 6.163547 4.751040 5.822004 3.125009 1.347904 7 N 7.502743 4.601668 5.714073 4.763691 2.185579 8 N 2.552346 5.219505 7.417949 2.824696 4.495688 9 N 9.330562 12.580866 13.296296 9.059905 10.401680 10 C 7.340805 5.230024 5.844552 4.213710 2.072641 11 C 6.332915 3.368396 5.543903 4.085486 1.346184 12 C 3.972945 2.918706 5.880378 2.416574 1.437976 13 C 3.996018 2.862484 4.865231 1.400640 2.491464 14 C 2.840365 3.060928 5.793266 2.434528 3.826175 15 C 3.749596 3.990395 5.477052 2.893017 5.031984 16 C 1.734578 4.194265 7.112368 2.968578 4.290542 17 C 1.713662 6.218919 9.489604 5.021345 5.935199 18 C 2.539402 6.260186 8.788111 4.133265 5.437448 19 C 8.174926 11.467664 12.382406 8.029520 9.394269 20 C 3.976436 7.537327 9.529074 4.813573 6.204061 21 C 4.692618 8.592875 10.877556 6.129129 7.179238 22 C 6.063027 9.816699 11.701312 7.012783 8.119393 23 C 6.751548 10.110953 11.320338 6.818594 8.210016 24 C 6.280719 9.233288 10.030091 5.663251 7.369429 25 C 4.968440 7.923007 9.064609 4.532119 6.324461 26 C 5.196087 2.367270 3.612935 2.342017 2.887883 27 C 6.352425 3.616698 2.342123 2.627640 3.656508 28 C 7.498984 4.070731 1.339461 4.009269 4.610965 29 C 7.723511 3.611984 2.343713 4.918396 4.958554 30 C 6.808997 2.344337 3.599317 4.772161 4.416159 31 C 5.508429 1.358184 4.052409 3.662860 3.382516 32 H 8.245900 6.284437 6.279690 4.899078 3.110431 33 H 6.276643 2.707009 5.706321 4.608129 2.128160 34 H 4.198867 4.761271 5.713505 0.969124 3.361267 35 H 2.833450 2.346308 6.086051 3.345491 4.031559 36 H 2.447655 7.109407 10.562903 6.080027 6.840972 37 H 4.415208 8.577257 11.375598 6.623575 7.382707 38 H 6.760819 10.660568 12.741929 8.029904 8.952680 39 H 7.103615 9.694510 9.900867 5.846893 7.722093 40 H 4.904710 7.334313 8.065410 3.682726 5.836910 41 H 6.510424 4.498880 2.587481 2.230371 3.894637 42 H 8.747218 4.499483 2.580167 5.956860 5.918879 43 H 7.236510 2.554082 4.496844 5.736534 5.077235 44 H 3.719108 2.312909 6.376091 3.345698 2.054690 45 H 3.612784 3.890809 6.708401 2.588779 2.049055 46 H 4.228105 4.800618 5.422483 2.540380 5.189303 47 H 3.536895 4.578678 6.415348 3.889738 5.936376 48 H 4.640912 3.727037 4.690194 3.248648 5.187280 6 7 8 9 10 6 N 0.000000 7 N 2.262276 0.000000 8 N 4.789167 6.651571 0.000000 9 N 9.721774 11.942528 7.610711 0.000000 10 C 1.318245 1.356456 6.091771 10.757647 0.000000 11 C 2.203852 1.314114 5.746153 11.695623 2.078484 12 C 2.430452 3.584109 3.283090 9.918482 3.457619 13 C 3.221837 4.405791 2.963309 9.986815 4.230452 14 C 4.648974 5.823600 2.467777 10.018831 5.719002 15 C 5.703284 6.882997 3.142074 10.299113 6.731279 16 C 4.935975 6.455204 1.300122 8.868133 6.158525 17 C 6.394558 8.085735 2.300853 7.743570 7.658954 18 C 5.661597 7.580909 1.375930 6.846031 6.970895 19 C 8.792147 11.025262 6.468964 1.158633 9.884961 20 C 6.125206 8.232584 2.455164 5.380112 7.419475 21 C 7.069018 9.143579 3.722330 4.820165 8.319635 22 C 7.816427 9.966067 4.862435 3.501068 9.016412 23 C 7.734750 9.966874 5.073009 2.586771 8.902612 24 C 6.876958 9.133874 4.233125 3.505123 8.061460 25 C 6.021319 8.235010 2.855531 4.824523 7.281188 26 C 3.702381 4.172060 4.422293 11.350033 4.319092 27 C 4.082551 4.502894 5.190485 11.583507 4.515730 28 C 5.068557 4.942419 6.532406 12.913203 5.204821 29 C 5.672035 5.102303 7.190794 13.960993 5.690857 30 C 5.400558 4.801240 6.662723 13.776258 5.528758 31 C 4.468156 4.326969 5.338311 12.531553 4.866821 32 H 2.092485 2.143153 6.809887 10.745595 1.076927 33 H 3.226182 2.143890 6.093640 12.474203 3.137056 34 H 3.386237 5.292499 2.029889 8.173760 4.614627 35 H 5.083483 5.901754 3.315727 10.920573 6.032928 36 H 7.280670 8.951926 3.338923 7.695926 8.525953 37 H 7.417242 9.360856 4.060844 5.622480 8.649401 38 H 8.652846 10.755616 5.819700 3.476962 9.817743 39 H 7.105187 9.360170 4.870894 3.484904 8.220743 40 H 5.547997 7.729054 2.501256 5.639040 6.798123 41 H 3.997210 4.827253 4.948765 10.816080 4.534243 42 H 6.587754 5.791684 8.259887 14.972148 6.464682 43 H 6.157754 5.301206 7.411702 14.657560 6.201961 44 H 3.273984 3.914145 3.771779 10.651477 4.104317 45 H 2.579397 4.189954 2.672799 8.938232 3.785606 46 H 5.611703 7.032361 2.938080 9.551373 6.684048 47 H 6.658596 7.847828 3.447485 10.482963 7.723551 48 H 5.917129 6.798884 4.142310 11.246137 6.788993 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417019 1.547129 0.000000 14 C 4.702701 2.531730 1.561680 0.000000 15 C 5.857272 3.896299 2.547963 1.528994 0.000000 16 C 5.373612 2.892290 2.506846 1.498935 2.477775 17 C 7.071880 4.645288 4.779229 3.903465 4.685981 18 C 6.696399 4.258307 4.247290 3.658525 4.333338 19 C 10.704287 8.841630 8.905069 8.891502 9.204056 20 C 7.523750 5.235894 5.261344 4.916227 5.447526 21 C 8.466649 6.264453 6.496392 6.126547 6.741808 22 C 9.421353 7.344382 7.562085 7.319313 7.844890 23 C 9.536827 7.549554 7.604737 7.516075 7.880223 24 C 8.707933 6.719765 6.581247 6.570253 6.810087 25 C 7.670310 5.523566 5.328732 5.212405 5.507961 26 C 3.259584 2.525758 1.516946 2.515467 3.006579 27 C 3.943418 3.625351 2.523350 3.559693 3.579288 28 C 4.531416 4.763599 3.792510 4.700376 4.584071 29 C 4.582479 5.101991 4.331935 5.070111 5.086064 30 C 3.997484 4.386565 3.831884 4.401458 4.703034 31 C 3.290417 3.086993 2.547862 3.127857 3.706376 32 H 3.117404 4.442468 5.132781 6.640826 7.573779 33 H 1.077578 2.830803 3.658672 4.710726 5.873555 34 H 4.603845 2.599562 1.920295 2.527233 3.068555 35 H 4.668593 2.762367 2.159365 1.090498 2.156213 36 H 7.948848 5.591227 5.831091 4.937206 5.689544 37 H 8.607002 6.406877 6.778198 6.291634 7.028666 38 H 10.224463 8.199105 8.518504 8.249808 8.826487 39 H 9.038717 7.190346 6.928554 7.044343 7.142334 40 H 7.165427 5.052543 4.618492 4.582893 4.722844 41 H 4.418959 3.873277 2.715412 3.788713 3.673345 42 H 5.405992 6.148912 5.411199 6.114228 6.043642 43 H 4.481781 5.046246 4.675629 5.087267 5.452035 44 H 2.665271 1.087372 2.178340 2.673545 4.141055 45 H 3.283887 1.087797 2.157248 2.833823 4.199327 46 H 6.142469 4.161617 2.760324 2.154091 1.087939 47 H 6.760140 4.691458 3.500070 2.167306 1.088796 48 H 5.807267 4.235996 2.801829 2.164207 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425948 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718661 6.598856 5.687412 0.000000 20 C 3.585557 2.530008 1.466033 4.221489 0.000000 21 C 4.709605 3.022229 2.496052 3.710369 1.397614 22 C 5.960959 4.396483 3.763635 2.447630 2.416320 23 C 6.306996 5.195598 4.259285 1.428141 2.793351 24 C 5.522073 4.930383 3.751824 2.449281 2.415920 25 C 4.142020 3.752913 2.477637 3.712924 1.397102 26 C 3.835445 6.193537 5.732082 10.294093 6.750909 27 C 4.835441 7.200580 6.552162 10.588717 7.394055 28 C 6.077617 8.476361 7.895279 11.935751 8.770105 29 C 6.520171 8.906934 8.515498 12.945072 9.535675 30 C 5.821403 8.120805 7.908227 12.713401 9.053176 31 C 4.491675 6.768260 6.556175 11.450785 7.717583 32 H 7.019729 8.422454 7.637394 9.956806 7.914746 33 H 5.498883 7.237759 7.041658 11.446382 8.022474 34 H 2.529523 4.276023 3.264149 7.120503 3.851940 35 H 2.116088 4.252487 4.323021 9.779645 5.689179 36 H 3.481329 1.075997 2.203986 6.591131 2.927950 37 H 4.814705 2.731868 2.718730 4.574234 2.152969 38 H 6.848466 5.060193 4.636398 2.663079 3.397062 39 H 6.161842 5.866956 4.619036 2.666448 3.396347 40 H 3.756434 4.016531 2.671389 4.586378 2.141196 41 H 4.860432 7.124751 6.299125 9.863662 6.960396 42 H 7.577925 9.966640 9.588015 13.970074 10.605071 43 H 6.461976 8.660860 8.591061 13.577661 9.806479 44 H 3.060590 4.679124 4.609092 9.551279 5.750757 45 H 2.612791 3.914349 3.434839 7.858001 4.297205 46 H 2.746472 4.795072 4.156531 8.492972 5.033053 47 H 2.700475 4.527369 4.398605 9.380575 5.563012 48 H 3.426837 5.714420 5.382084 10.167980 6.486003 21 22 23 24 25 21 C 0.000000 22 C 1.381185 0.000000 23 C 2.405171 1.397837 0.000000 24 C 2.778976 2.417169 1.396740 0.000000 25 C 2.406674 2.780413 2.406076 1.382414 0.000000 26 C 8.006703 9.053880 9.029223 7.937278 6.724698 27 C 8.714694 9.636474 9.416539 8.208744 7.112220 28 C 10.091508 11.018853 10.782787 9.556924 8.479031 29 C 10.813069 11.837580 11.731438 10.566303 9.411082 30 C 10.258598 11.376322 11.430810 10.364263 9.128772 31 C 8.899523 10.035858 10.144039 9.126357 7.864616 32 H 8.766216 9.322853 9.097533 8.272194 7.647492 33 H 8.957834 10.007911 10.220199 9.410094 8.289039 34 H 5.171723 6.047475 5.879181 4.757105 3.587610 35 H 6.790274 8.055147 8.380822 7.520639 6.149036 36 H 2.920027 4.238646 5.259842 5.269683 4.275322 37 H 1.081308 2.128755 3.380932 3.860038 3.390234 38 H 2.142271 1.080354 2.148094 3.394238 3.860719 39 H 3.859349 3.394564 2.147283 1.080395 2.142610 40 H 3.382828 3.860289 3.387272 2.139820 1.079924 41 H 8.304943 9.114527 8.760864 7.496346 6.497367 42 H 11.888722 12.904880 12.773596 11.589059 10.452552 43 H 10.959266 12.127295 12.268056 11.252491 9.987169 44 H 6.678080 7.855353 8.218778 7.485596 6.241773 45 H 5.251028 6.310016 6.565198 5.828770 4.665920 46 H 6.391675 7.365600 7.231899 6.067354 4.845253 47 H 6.770598 7.910650 8.043880 7.063520 5.760932 48 H 7.795457 8.883864 8.868103 7.746097 6.474143 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398945 1.382765 0.000000 29 C 2.815017 2.423809 1.382615 0.000000 30 C 2.436439 2.783112 2.378411 1.387519 0.000000 31 C 1.389478 2.373342 2.712961 2.384858 1.379956 32 H 5.219382 5.217176 5.837669 6.421868 6.417012 33 H 3.299349 4.156645 4.572546 4.310186 3.475478 34 H 3.183464 3.589369 4.971593 5.853334 5.616081 35 H 2.703255 3.936427 4.873768 4.939417 4.025417 36 H 7.237563 8.269558 9.538220 9.933390 9.099095 37 H 8.289476 9.135547 10.493381 11.097861 10.419914 38 H 10.022300 10.652036 12.034725 12.820186 12.310144 39 H 8.176322 8.266957 9.568644 10.673237 10.610456 40 H 5.921123 6.188430 7.535847 8.523271 8.337664 41 H 2.139500 1.078135 2.143345 3.396536 3.861146 42 H 3.894345 3.393715 2.137986 1.079633 2.159460 43 H 3.399034 3.862466 3.373384 2.160341 1.079988 44 H 2.875971 4.168970 5.145552 5.204544 4.236056 45 H 3.446102 4.434944 5.672222 6.126186 5.453377 46 H 3.356507 3.618699 4.725500 5.487724 5.322001 47 H 3.999975 4.622950 5.535489 5.919137 5.450327 48 H 2.664989 3.048410 3.806699 4.220489 3.951970 31 32 33 34 35 31 C 0.000000 32 H 5.841979 0.000000 33 H 2.878323 4.148054 0.000000 34 H 4.418745 5.252823 5.157678 0.000000 35 H 2.790437 7.032584 4.431219 3.528524 0.000000 36 H 7.750747 9.266381 8.090990 5.310248 5.194028 37 H 9.043750 9.166854 9.002235 5.702534 6.803445 38 H 10.955872 10.101547 10.795716 7.067884 8.924637 39 H 9.443356 8.329825 9.800568 5.026544 8.055910 40 H 7.130453 7.186733 7.784784 2.795196 5.600140 41 H 3.357010 5.088606 4.841924 3.146016 4.416473 42 H 3.376707 7.120357 5.082380 6.901685 5.937963 43 H 2.127786 7.110527 3.742401 6.533515 4.513850 44 H 2.948561 5.147011 2.581319 3.520614 2.464799 45 H 4.132119 4.646106 3.732566 2.361622 3.245300 46 H 4.347539 7.416408 6.336824 2.607505 3.053052 47 H 4.501475 8.586343 6.693997 3.903172 2.518040 48 H 3.199138 7.636081 5.733045 3.698579 2.478224 36 37 38 39 40 36 H 0.000000 37 H 2.297301 0.000000 38 H 4.700330 2.456142 0.000000 39 H 6.281163 4.940369 4.283842 0.000000 40 H 4.740894 4.280256 4.940615 2.472535 0.000000 41 H 8.198205 8.838693 10.154484 7.450154 5.522701 42 H 10.988229 12.176622 13.891989 11.657986 9.545106 43 H 9.585806 11.034288 13.026371 11.553266 9.242470 44 H 5.546299 6.652762 8.645502 8.045812 5.849794 45 H 4.817939 5.401830 7.141753 6.379203 4.346138 46 H 5.810449 6.835990 8.392460 6.285572 3.953883 47 H 5.427352 6.972981 8.846561 7.466372 5.083451 48 H 6.717034 8.086096 9.876441 7.999719 5.623532 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521899 0.000000 44 H 4.625735 6.213769 4.689107 0.000000 45 H 4.473076 7.183188 6.118061 1.769819 0.000000 46 H 3.387638 6.440909 6.184043 4.647811 4.310875 47 H 4.739917 6.824286 6.074705 4.784557 4.893278 48 H 3.332758 5.111139 4.706384 4.428257 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766834 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395173 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3141489865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2743463272 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000023 0.000011 -0.000013 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000509 -0.000002623 -0.000000241 2 9 -0.000001566 0.000000097 0.000000183 3 9 0.000002163 0.000001647 0.000001387 4 8 0.000000956 -0.000000802 0.000004058 5 7 -0.000002842 0.000000279 0.000001592 6 7 -0.000001621 0.000002299 -0.000000199 7 7 -0.000000034 -0.000000034 0.000002557 8 7 -0.000002301 0.000000704 -0.000001647 9 7 0.000000348 -0.000000666 0.000002840 10 6 0.000000484 0.000001959 0.000002524 11 6 -0.000001172 -0.000000903 0.000001312 12 6 0.000001447 0.000000074 -0.000000259 13 6 -0.000000732 -0.000001391 -0.000000665 14 6 -0.000000151 -0.000000200 -0.000001095 15 6 0.000001465 -0.000000493 -0.000000954 16 6 0.000002747 -0.000002185 -0.000000872 17 6 -0.000001529 -0.000001384 -0.000000999 18 6 -0.000001429 -0.000001270 -0.000000532 19 6 -0.000004579 0.000002789 -0.000003375 20 6 0.000000187 -0.000001048 0.000001398 21 6 -0.000000890 -0.000001364 -0.000000515 22 6 -0.000002978 0.000000471 -0.000000711 23 6 0.000001061 -0.000001190 0.000002295 24 6 -0.000000180 0.000000115 0.000000319 25 6 -0.000000923 0.000000427 -0.000000158 26 6 0.000001493 -0.000000491 0.000000399 27 6 0.000001781 0.000001663 0.000000087 28 6 0.000000821 0.000002122 0.000000000 29 6 0.000001887 -0.000000199 0.000001784 30 6 0.000003223 -0.000000487 -0.000001210 31 6 0.000001296 0.000000137 -0.000002426 32 1 -0.000001366 0.000001688 0.000002353 33 1 -0.000002819 0.000000795 -0.000000029 34 1 0.000001171 0.000001817 -0.000003975 35 1 0.000001066 -0.000001151 -0.000000802 36 1 -0.000000795 -0.000001621 -0.000002130 37 1 -0.000000942 -0.000001876 -0.000001189 38 1 -0.000002027 -0.000001001 -0.000000823 39 1 0.000000026 0.000000854 0.000000467 40 1 0.000000478 0.000000030 0.000000198 41 1 0.000001792 0.000001005 0.000000988 42 1 0.000001585 0.000001001 0.000000829 43 1 0.000000339 0.000000480 -0.000000583 44 1 -0.000002060 0.000000642 0.000000150 45 1 -0.000001006 -0.000000208 0.000000377 46 1 0.000001733 0.000000174 -0.000000455 47 1 0.000001888 -0.000000768 -0.000001346 48 1 0.000001997 0.000000083 -0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004579 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004531 RMS 0.000000719 Search for a local minimum. Step number 171 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 DE= 2.49D-10 DEPred=-1.85D-12 R=-1.35D+02 Trust test=-1.35D+02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00019 0.00221 0.00312 0.00416 0.00640 Eigenvalues --- 0.00689 0.00741 0.01066 0.01362 0.01420 Eigenvalues --- 0.01588 0.01725 0.01788 0.01873 0.01999 Eigenvalues --- 0.02052 0.02098 0.02127 0.02141 0.02157 Eigenvalues --- 0.02198 0.02206 0.02262 0.02274 0.02301 Eigenvalues --- 0.02330 0.02363 0.02369 0.02594 0.02707 Eigenvalues --- 0.02857 0.03460 0.03957 0.04089 0.04344 Eigenvalues --- 0.04525 0.04835 0.05211 0.05345 0.05392 Eigenvalues --- 0.05505 0.05677 0.05933 0.06154 0.06851 Eigenvalues --- 0.08013 0.08316 0.08826 0.09116 0.11563 Eigenvalues --- 0.11980 0.13260 0.13648 0.13803 0.14133 Eigenvalues --- 0.14543 0.14676 0.15068 0.15260 0.15374 Eigenvalues --- 0.15587 0.15840 0.15934 0.16279 0.16483 Eigenvalues --- 0.17989 0.18235 0.18510 0.19907 0.20377 Eigenvalues --- 0.21253 0.21586 0.21757 0.22081 0.22271 Eigenvalues --- 0.22618 0.23030 0.23535 0.23678 0.23965 Eigenvalues --- 0.24474 0.24793 0.25376 0.26316 0.27167 Eigenvalues --- 0.27471 0.28984 0.29135 0.29804 0.31767 Eigenvalues --- 0.32731 0.33606 0.35063 0.35569 0.36036 Eigenvalues --- 0.36912 0.37402 0.38026 0.38696 0.40985 Eigenvalues --- 0.41950 0.42676 0.43509 0.43992 0.44498 Eigenvalues --- 0.45344 0.45601 0.46159 0.47035 0.47137 Eigenvalues --- 0.47516 0.48143 0.48503 0.48957 0.49588 Eigenvalues --- 0.49731 0.49989 0.50303 0.51164 0.51959 Eigenvalues --- 0.52827 0.52999 0.53650 0.54842 0.57090 Eigenvalues --- 0.58602 0.59704 0.60306 0.61169 0.62141 Eigenvalues --- 0.62584 0.63504 0.63816 0.64668 0.66651 Eigenvalues --- 0.72237 0.75343 1.32475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.16022531D-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= 1.90948272D-04 Quartic linear search produced a step of -0.99433. Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83138 -0.00000 -0.00001 0.00000 -0.00001 1.83137 R7 2.54717 0.00000 -0.00000 0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 0.00000 2.48332 R13 2.45687 -0.00000 -0.00001 -0.00000 -0.00001 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05483 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95115 0.00000 -0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69880 -0.00000 -0.00001 0.00000 -0.00001 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 0.00000 -0.00000 2.61238 R41 2.04165 0.00000 -0.00000 0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 0.00000 2.04088 A1 1.56067 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00001 0.00000 0.00001 1.86474 A3 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 -0.00000 0.00000 1.95957 A9 2.01602 -0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97404 0.00000 0.00001 -0.00000 0.00001 1.97405 A16 1.88672 -0.00000 -0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 -0.00000 0.00000 -0.00000 1.87851 A18 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92570 A19 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89643 A20 1.90080 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 2.09470 A58 2.09838 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A61 2.08815 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 0.00000 -0.00000 2.10172 A63 2.10710 -0.00000 -0.00000 0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 -0.00000 0.00000 2.07833 A65 2.09773 -0.00000 -0.00000 0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13657 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 -0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 -0.00000 -0.00000 -0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 -0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 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0.00000 -0.00001 -3.13320 D82 0.00074 -0.00000 -0.00001 0.00000 -0.00001 0.00074 D83 0.00780 -0.00000 -0.00001 0.00000 -0.00001 0.00780 D84 -3.14144 -0.00000 -0.00001 -0.00000 -0.00001 -3.14145 D85 0.00616 -0.00000 -0.00000 -0.00000 -0.00000 0.00616 D86 3.13793 0.00000 0.00000 -0.00000 0.00000 3.13793 D87 -3.11500 0.00000 -0.00000 -0.00000 -0.00000 -3.11500 D88 0.01678 0.00000 0.00000 -0.00000 0.00000 0.01678 D89 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D90 0.00188 -0.00000 -0.00001 0.00000 -0.00000 0.00188 D91 0.00901 -0.00000 -0.00001 0.00000 -0.00001 0.00900 D92 -3.12998 -0.00000 -0.00001 0.00000 -0.00001 -3.12998 D93 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D94 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D95 -0.00498 0.00000 0.00001 -0.00000 0.00001 -0.00497 D96 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13901 D97 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00007 D98 -3.13378 -0.00000 -0.00000 0.00000 0.00000 -3.13378 D99 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D100 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13458 -0.00000 -0.00001 -0.00000 -0.00001 3.13457 D102 -0.01706 -0.00000 -0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00495 -0.00000 -0.00001 -0.00000 -0.00001 -0.00496 D104 3.12660 -0.00000 -0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00001 0.03258 D106 -3.13463 0.00000 0.00001 0.00000 0.00001 -3.13462 D107 -3.11113 -0.00000 0.00001 -0.00000 0.00001 -3.11112 D108 0.00485 0.00000 0.00001 0.00000 0.00001 0.00486 D109 -3.13948 0.00000 0.00001 0.00000 0.00001 -3.13947 D110 -0.00047 0.00000 0.00001 0.00000 0.00001 -0.00047 D111 0.01227 0.00000 -0.00000 0.00000 -0.00000 0.01227 D112 -3.13191 -0.00000 -0.00000 0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00494 -0.00000 0.00000 -0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D117 -0.00626 -0.00000 -0.00001 -0.00000 -0.00001 -0.00627 D118 3.12994 0.00000 -0.00000 0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 -0.00001 0.00000 -0.00001 -3.13917 D120 -0.00296 0.00000 -0.00000 0.00000 -0.00000 -0.00296 D121 3.11708 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 -0.00000 0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.166117D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904993 8.064268 6.675683 2 9 0 -1.752090 11.004194 3.035848 3 9 0 2.296322 9.258791 -0.100027 4 8 0 1.182300 8.323111 4.443771 5 7 0 1.088866 11.261555 5.002157 6 7 0 2.345377 11.047037 5.440343 7 7 0 2.230171 12.965978 4.247755 8 7 0 -0.469176 7.321266 6.504811 9 7 0 3.560768 4.031847 12.060176 10 6 0 2.985814 12.095772 4.963096 11 6 0 1.043360 12.403349 4.290505 12 6 0 0.041203 10.303148 5.229383 13 6 0 0.060702 9.131446 4.219259 14 6 0 -1.251239 8.299384 4.378404 15 6 0 -1.236359 7.070974 3.468125 16 6 0 -1.416646 7.872528 5.805725 17 6 0 -2.172760 7.350939 8.051048 18 6 0 -0.872584 7.022500 7.785899 19 6 0 2.813045 4.542561 11.337325 20 6 0 0.073907 6.393682 8.712181 21 6 0 -0.174357 6.353318 10.086974 22 6 0 0.717543 5.746429 10.949451 23 6 0 1.888251 5.170103 10.448212 24 6 0 2.150193 5.213579 9.076942 25 6 0 1.249501 5.820099 8.221397 26 6 0 0.169081 9.642183 2.794994 27 6 0 1.207096 9.217002 1.972983 28 6 0 1.289293 9.684020 0.674070 29 6 0 0.369480 10.570371 0.144970 30 6 0 -0.666695 11.007039 0.957907 31 6 0 -0.744668 10.537901 2.253325 32 1 0 4.037232 12.242234 5.144322 33 1 0 0.133752 12.770102 3.844091 34 1 0 1.064420 7.914945 5.314803 35 1 0 -2.087818 8.945203 4.109635 36 1 0 -2.732570 7.191873 8.956078 37 1 0 -1.064052 6.817173 10.490094 38 1 0 0.522161 5.721139 12.011690 39 1 0 3.056747 4.769675 8.691764 40 1 0 1.444443 5.849692 7.159626 41 1 0 1.945721 8.532848 2.358657 42 1 0 0.472465 10.911531 -0.874152 43 1 0 -1.409209 11.707126 0.604456 44 1 0 -0.910999 10.826167 5.183060 45 1 0 0.174132 9.901061 6.231359 46 1 0 -0.369848 6.454996 3.699081 47 1 0 -2.138615 6.477993 3.608785 48 1 0 -1.178031 7.372879 2.423919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818792 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664161 4.216764 4.771022 0.000000 5 N 5.382773 3.464626 5.612602 2.992487 0.000000 6 N 6.163551 4.751070 5.822022 3.125008 1.347904 7 N 7.502766 4.601707 5.714090 4.763682 2.185579 8 N 2.552343 5.219534 7.417943 2.824704 4.495703 9 N 9.330555 12.580882 13.296252 9.059894 10.401664 10 C 7.340816 5.230063 5.844577 4.213707 2.072644 11 C 6.332945 3.368432 5.543909 4.085479 1.346184 12 C 3.972964 2.918726 5.880379 2.416575 1.437975 13 C 3.996027 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749587 3.990371 5.477052 2.893034 5.031987 16 C 1.734580 4.194291 7.112368 2.968580 4.290550 17 C 1.713660 6.218961 9.489606 5.021354 5.935222 18 C 2.539399 6.260224 8.788106 4.133274 5.437471 19 C 8.174918 11.467680 12.382361 8.029506 9.394255 20 C 3.976433 7.537363 9.529060 4.813580 6.204080 21 C 4.692615 8.592920 10.877547 6.129139 7.179268 22 C 6.063022 9.816736 11.701291 7.012786 8.119409 23 C 6.751545 10.110977 11.320302 6.818588 8.210014 24 C 6.280715 9.233302 10.030048 5.663239 7.369417 25 C 4.968435 7.923024 9.064576 4.532112 6.324457 26 C 5.196104 2.367273 3.612935 2.342014 2.887895 27 C 6.352438 3.616700 2.342122 2.627631 3.656511 28 C 7.498999 4.070732 1.339461 4.009260 4.610979 29 C 7.723532 3.611985 2.343712 4.918388 4.958580 30 C 6.809027 2.344339 3.599315 4.772159 4.416189 31 C 5.508458 1.358186 4.052408 3.662861 3.382543 32 H 8.245905 6.284477 6.279721 4.899075 3.110434 33 H 6.276683 2.707043 5.706320 4.608123 2.128161 34 H 4.198873 4.761284 5.713483 0.969119 3.361271 35 H 2.833448 2.346312 6.086073 3.345493 4.031551 36 H 2.447652 7.109449 10.562905 6.080035 6.840993 37 H 4.415206 8.577315 11.375601 6.623592 7.382753 38 H 6.760814 10.660611 12.741912 8.029909 8.952704 39 H 7.103610 9.694511 9.900809 5.846871 7.722064 40 H 4.904706 7.334321 8.065372 3.682715 5.836897 41 H 6.510431 4.498882 2.587479 2.230359 3.894629 42 H 8.747237 4.499481 2.580169 5.956852 5.918908 43 H 7.236545 2.554084 4.496844 5.736533 5.077271 44 H 3.719143 2.312931 6.376095 3.345704 2.054689 45 H 3.612789 3.890827 6.708402 2.588784 2.049054 46 H 4.228106 4.800591 5.422449 2.540389 5.189303 47 H 3.536873 4.578663 6.415356 3.889748 5.936378 48 H 4.640897 3.726990 4.690213 3.248678 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789172 6.651582 0.000000 9 N 9.721741 11.942492 7.610704 0.000000 10 C 1.318245 1.356455 6.091777 10.757601 0.000000 11 C 2.203851 1.314115 5.746171 11.695605 2.078488 12 C 2.430450 3.584108 3.283112 9.918483 3.457620 13 C 3.221843 4.405796 2.963320 9.986809 4.230461 14 C 4.648974 5.823605 2.467781 10.018828 5.719007 15 C 5.703293 6.883002 3.142081 10.299129 6.731291 16 C 4.935973 6.455213 1.300119 8.868125 6.158528 17 C 6.394566 8.085759 2.300854 7.743567 7.658967 18 C 5.661607 7.580928 1.375931 6.846025 6.970906 19 C 8.792116 11.025230 6.468954 1.158634 9.884919 20 C 6.125210 8.232596 2.455164 5.380106 7.419478 21 C 7.069033 9.143604 3.722330 4.820157 8.319650 22 C 7.816428 9.966075 4.862432 3.501061 9.016410 23 C 7.734731 9.966857 5.073005 2.586768 8.902585 24 C 6.876931 9.133845 4.233119 3.505125 8.061424 25 C 6.021302 8.234994 2.855525 4.824523 7.281166 26 C 3.702397 4.172075 4.422303 11.350022 4.319114 27 C 4.082560 4.502898 5.190488 11.583482 4.515742 28 C 5.068578 4.942441 6.532408 12.913174 5.204851 29 C 5.672068 5.102347 7.190799 13.960972 5.690904 30 C 5.400593 4.801288 6.662738 13.776252 5.528806 31 C 4.468185 4.327005 5.338329 12.531554 4.866859 32 H 2.092486 2.143154 6.809887 10.745534 1.076927 33 H 3.226183 2.143895 6.093665 12.474197 3.137061 34 H 3.386238 5.292494 2.029899 8.173755 4.614625 35 H 5.083474 5.901757 3.315726 10.920563 6.032929 36 H 7.280675 8.951949 3.338923 7.695927 8.525963 37 H 7.417273 9.360903 4.060846 5.622469 8.649435 38 H 8.652855 10.755634 5.819697 3.476952 9.817749 39 H 7.105143 9.360119 4.870885 3.484914 8.220687 40 H 5.547973 7.729028 2.501250 5.639041 6.798093 41 H 3.997206 4.827239 4.948762 10.816046 4.534239 42 H 6.587792 5.791736 8.259890 14.972125 6.464736 43 H 6.157794 5.301265 7.411721 14.657561 6.202017 44 H 3.273982 3.914145 3.771811 10.651488 4.104318 45 H 2.579393 4.189952 2.672819 8.938237 3.785604 46 H 5.611709 7.032355 2.938096 9.551404 6.684052 47 H 6.658599 7.847835 3.447477 10.482968 7.723559 48 H 5.917149 6.798895 4.142320 11.246162 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498936 2.477774 17 C 7.071913 4.645317 4.779243 3.903468 4.685980 18 C 6.696428 4.258337 4.247304 3.658529 4.333342 19 C 10.704272 8.841631 8.905061 8.891496 9.204067 20 C 7.523772 5.235922 5.261356 4.916231 5.447535 21 C 8.466685 6.264489 6.496409 6.126551 6.741813 22 C 9.421375 7.344407 7.562094 7.319313 7.844896 23 C 9.536825 7.549564 7.604737 7.516074 7.880235 24 C 8.707919 6.719767 6.581241 6.570250 6.810101 25 C 7.670305 5.523574 5.328731 5.212404 5.507974 26 C 3.259593 2.525762 1.516947 2.515473 3.006573 27 C 3.943415 3.625349 2.523350 3.559703 3.579296 28 C 4.531427 4.763603 3.792511 4.700383 4.584067 29 C 4.582508 5.102002 4.331937 5.070115 5.086045 30 C 3.997521 4.386580 3.831889 4.401464 4.703012 31 C 3.290447 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830805 3.658675 4.710733 5.873552 34 H 4.603846 2.599574 1.920297 2.527234 3.068565 35 H 4.668593 2.762351 2.159362 1.090497 2.156212 36 H 7.948880 5.591253 5.831103 4.937208 5.689542 37 H 8.607059 6.406926 6.778223 6.291641 7.028666 38 H 10.224493 8.199135 8.518516 8.249809 8.826491 39 H 9.038683 7.190335 6.928538 7.044336 7.142349 40 H 7.165412 5.052543 4.618485 4.582891 4.722860 41 H 4.418944 3.873269 2.715411 3.788725 3.673368 42 H 5.406026 6.148923 5.411201 6.114230 6.043619 43 H 4.481827 5.046265 4.675635 5.087273 5.452007 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283888 1.087797 2.157248 2.833813 4.199326 46 H 6.142462 4.161618 2.760316 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193554 5.732097 10.294081 6.750919 27 C 4.835446 7.200589 6.552167 10.588690 7.394054 28 C 6.077622 8.476371 7.895284 11.935720 8.770102 29 C 6.520180 8.906952 8.515509 12.945049 9.535679 30 C 5.821419 8.120834 7.908250 12.713393 9.053193 31 C 4.491693 6.768291 6.556201 11.450784 7.717604 32 H 7.019727 8.422459 7.637397 9.956750 7.914740 33 H 5.498906 7.237804 7.041696 11.446379 8.022506 34 H 2.529525 4.276035 3.264163 7.120494 3.851952 35 H 2.116087 4.252485 4.323020 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731865 2.718730 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756427 4.016533 2.671388 4.586375 2.141196 41 H 4.860433 7.124753 6.299123 9.863625 6.960386 42 H 7.577931 9.966656 9.588024 13.970049 10.605073 43 H 6.461996 8.660895 8.591089 13.577661 9.806503 44 H 3.060617 4.679167 4.609135 9.551292 5.750795 45 H 2.612793 3.914370 3.434868 7.858006 4.297234 46 H 2.746476 4.795083 4.156548 8.492996 5.033075 47 H 2.700465 4.527350 4.398591 9.380574 5.563003 48 H 3.426835 5.714416 5.382090 10.167998 6.486017 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053887 9.029218 7.937267 6.724692 27 C 8.714697 9.636468 9.416520 8.208718 7.112202 28 C 10.091511 11.018846 10.782766 9.556895 8.479010 29 C 10.813081 11.837583 11.731425 10.566280 9.411067 30 C 10.258625 11.376339 11.430812 10.364254 9.128770 31 C 8.899553 10.035879 10.144046 9.126355 7.864620 32 H 8.766220 9.322839 9.097494 8.272146 7.647460 33 H 8.957881 10.007943 10.220208 9.410090 8.289043 34 H 5.171738 6.047483 5.879179 4.757097 3.587607 35 H 6.790272 8.055141 8.380815 7.520631 6.149030 36 H 2.920027 4.238647 5.259849 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304936 9.114510 8.760836 7.496313 6.497341 42 H 11.888733 12.904880 12.773581 11.589034 10.452534 43 H 10.959300 12.127320 12.268066 11.252489 9.987172 44 H 6.678128 7.855390 8.218800 7.485610 6.241792 45 H 5.251065 6.310043 6.565212 5.828777 4.665932 46 H 6.391693 7.365620 7.231924 6.067381 4.845279 47 H 6.770583 7.910639 8.043879 7.063523 5.760933 48 H 7.795466 8.883876 8.868122 7.746120 6.474163 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219405 5.217191 5.837703 6.421919 6.417063 33 H 3.299352 4.156637 4.572550 4.310207 3.475509 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237579 8.269566 9.538230 9.933407 9.099125 37 H 8.289503 9.135561 10.493396 11.097887 10.419955 38 H 10.022311 10.652033 12.034722 12.820194 12.310167 39 H 8.176298 8.266918 9.568599 10.673198 10.610432 40 H 5.921110 6.188406 7.535819 8.523247 8.337652 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356483 3.618679 4.725466 5.487678 5.321959 47 H 3.999977 4.622964 5.535495 5.919131 5.450317 48 H 2.664986 3.048436 3.806708 4.220468 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842018 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252818 5.157682 0.000000 35 H 2.790453 7.032583 4.431223 3.528522 0.000000 36 H 7.750777 9.266383 8.091035 5.310259 5.194024 37 H 9.043792 9.166879 9.002302 5.702556 6.803445 38 H 10.955899 10.101541 10.795758 7.067894 8.924631 39 H 9.443340 8.329756 9.800544 5.026526 8.055898 40 H 7.130448 7.186696 7.784777 2.795185 5.600134 41 H 3.357011 5.088604 4.841907 3.145996 4.416492 42 H 3.376704 7.120418 5.082404 6.901674 5.937982 43 H 2.127786 7.110586 3.742443 6.533517 4.513868 44 H 2.948577 5.147012 2.581322 3.520632 2.464786 45 H 4.132132 4.646103 3.732569 2.361640 3.245274 46 H 4.347506 7.416414 6.336813 2.607514 3.053049 47 H 4.501467 8.586351 6.694001 3.903173 2.518046 48 H 3.199105 7.636110 5.733034 3.698599 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198206 8.838696 10.154470 7.450107 5.522672 42 H 10.988245 12.176648 13.891996 11.657944 9.545079 43 H 9.585843 11.034338 13.026404 11.553248 9.242462 44 H 5.546339 6.652824 8.645544 8.045813 5.849805 45 H 4.817957 5.401878 7.141784 6.379199 4.346143 46 H 5.810461 6.836004 8.392478 6.285598 3.953911 47 H 5.427334 6.972958 8.846545 7.466379 5.083457 48 H 6.717028 8.086098 9.876449 7.999744 5.623556 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689127 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387634 6.440858 6.183999 4.647813 4.310883 47 H 4.739942 6.824275 6.074690 4.784558 4.893270 48 H 3.332808 5.111112 4.706335 4.428246 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116203694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718177811 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000003 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000015 -0.000008 0.000010 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000396 -0.000001574 -0.000001650 2 9 0.000000105 -0.000000575 -0.000000668 3 9 0.000002403 0.000001721 0.000001078 4 8 0.000000535 0.000000536 0.000000434 5 7 -0.000000874 0.000000333 0.000000807 6 7 -0.000001252 0.000000889 0.000001319 7 7 -0.000001349 0.000001090 0.000001570 8 7 0.000000036 -0.000000404 -0.000000516 9 7 -0.000001243 0.000000468 0.000000895 10 6 -0.000001408 0.000001280 0.000001872 11 6 -0.000001168 0.000000425 0.000000993 12 6 -0.000000673 -0.000000067 0.000000064 13 6 0.000000404 0.000000048 -0.000000013 14 6 0.000000628 -0.000000579 -0.000000793 15 6 0.000001611 -0.000000442 -0.000001012 16 6 0.000000164 -0.000000937 -0.000000972 17 6 -0.000000749 -0.000001596 -0.000001481 18 6 -0.000000439 -0.000000882 -0.000000811 19 6 -0.000001090 0.000000265 0.000000647 20 6 -0.000000619 -0.000000623 -0.000000511 21 6 -0.000001302 -0.000000898 -0.000000591 22 6 -0.000001413 -0.000000680 -0.000000204 23 6 -0.000000940 -0.000000056 0.000000247 24 6 -0.000000310 0.000000306 0.000000392 25 6 -0.000000155 -0.000000007 0.000000062 26 6 0.000000803 0.000000341 0.000000066 27 6 0.000001393 0.000000930 0.000000542 28 6 0.000001845 0.000001124 0.000000678 29 6 0.000001696 0.000000815 0.000000335 30 6 0.000001125 0.000000208 -0.000000128 31 6 0.000000653 -0.000000023 -0.000000181 32 1 -0.000001522 0.000001730 0.000002387 33 1 -0.000001181 0.000000183 0.000000506 34 1 0.000000338 0.000000401 0.000000183 35 1 0.000000464 -0.000000862 -0.000001142 36 1 -0.000001146 -0.000001923 -0.000001689 37 1 -0.000001733 -0.000001387 -0.000000933 38 1 -0.000001973 -0.000000907 -0.000000311 39 1 0.000000099 0.000000749 0.000000782 40 1 0.000000371 0.000000250 0.000000160 41 1 0.000001526 0.000001185 0.000000791 42 1 0.000002039 0.000001025 0.000000394 43 1 0.000000941 -0.000000037 -0.000000391 44 1 -0.000000926 -0.000000535 -0.000000251 45 1 -0.000000997 -0.000000205 0.000000151 46 1 0.000001812 -0.000000043 -0.000000644 47 1 0.000001854 -0.000000834 -0.000001527 48 1 0.000002013 -0.000000225 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000024 Search for a local minimum. Step number 172 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 76 77 79 80 81 82 83 84 85 86 87 88 90 93 94 95 96 100 101 102 103 104 105 109 110 111 112 114 115 116 117 118 120 123 124 125 126 127 128 129 132 133 134 135 136 137 139 140 141 142 143 144 146 147 149 151 153 155 156 157 158 159 161 162 163 166 168 169 171 172 DE= -2.35D-10 DEPred=-2.17D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00198 0.00244 0.00374 0.00578 0.00615 Eigenvalues --- 0.00666 0.00762 0.01084 0.01104 0.01315 Eigenvalues --- 0.01600 0.01752 0.01847 0.01930 0.02011 Eigenvalues --- 0.02047 0.02104 0.02131 0.02149 0.02160 Eigenvalues --- 0.02198 0.02216 0.02220 0.02281 0.02302 Eigenvalues --- 0.02335 0.02362 0.02389 0.02663 0.02714 Eigenvalues --- 0.02879 0.03690 0.03784 0.03954 0.04517 Eigenvalues --- 0.04606 0.04867 0.05267 0.05382 0.05522 Eigenvalues --- 0.05604 0.05721 0.05850 0.06182 0.07224 Eigenvalues --- 0.07922 0.08368 0.08947 0.09404 0.11240 Eigenvalues --- 0.11804 0.13217 0.13511 0.13816 0.14070 Eigenvalues --- 0.14610 0.14816 0.15065 0.15258 0.15370 Eigenvalues --- 0.15636 0.15819 0.15942 0.16340 0.16931 Eigenvalues --- 0.18193 0.18499 0.19170 0.19817 0.20310 Eigenvalues --- 0.21000 0.21504 0.22033 0.22146 0.22290 Eigenvalues --- 0.22722 0.23166 0.23386 0.23870 0.23998 Eigenvalues --- 0.24486 0.24945 0.25280 0.26102 0.27409 Eigenvalues --- 0.27795 0.29132 0.29351 0.29792 0.32331 Eigenvalues --- 0.32749 0.34314 0.35040 0.35598 0.36217 Eigenvalues --- 0.36559 0.37564 0.37880 0.38845 0.40804 Eigenvalues --- 0.41687 0.42707 0.43777 0.44467 0.44607 Eigenvalues --- 0.45461 0.45953 0.46445 0.46739 0.47794 Eigenvalues --- 0.48189 0.48389 0.48692 0.48821 0.49248 Eigenvalues --- 0.49610 0.50122 0.50404 0.51499 0.52079 Eigenvalues --- 0.52614 0.53232 0.54450 0.56644 0.58679 Eigenvalues --- 0.59487 0.60231 0.60445 0.61853 0.62065 Eigenvalues --- 0.63392 0.63709 0.64707 0.65538 0.67557 Eigenvalues --- 0.72273 0.75362 1.32645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-9.73057218D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97667359D-03 Quartic linear search produced a step of 0.00168. Iteration 1 RMS(Cart)= 0.00001369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 -0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 -0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 0.00000 2.14763 A12 1.92816 0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 -0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 -0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 -0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 0.00000 -0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 -0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 -0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 -0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 -0.00000 -0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 -0.00000 -0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 -0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 -0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 -0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 -0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 -0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 -0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 -0.00000 -0.00000 2.10172 A63 2.10710 0.00000 -0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 -0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 -0.00000 0.00000 0.00000 2.10060 A67 2.13658 0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 -0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 -0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 -0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A74 2.13702 0.00000 -0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 0.00000 -0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 0.00000 -0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 -0.00000 -0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 -0.00000 0.00000 0.00000 0.00000 3.14250 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 -0.00000 -0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 -0.00000 0.00000 0.00000 0.00628 D4 -3.10944 0.00000 -0.00000 -0.00000 -0.00000 -3.10944 D5 1.14842 -0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95340 0.00000 0.00000 -0.00000 -0.00000 -0.95341 D7 -3.03070 0.00000 0.00000 -0.00000 -0.00000 -3.03070 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07641 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.719265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905002 8.064247 6.675674 2 9 0 -1.752086 11.004201 3.035857 3 9 0 2.296310 9.258792 -0.100036 4 8 0 1.182298 8.323103 4.443764 5 7 0 1.088876 11.261545 5.002160 6 7 0 2.345386 11.047020 5.440346 7 7 0 2.230187 12.965965 4.247762 8 7 0 -0.469177 7.321269 6.504810 9 7 0 3.560776 4.031878 12.060186 10 6 0 2.985827 12.095754 4.963102 11 6 0 1.043374 12.403340 4.290511 12 6 0 0.041209 10.303141 5.229384 13 6 0 0.060701 9.131442 4.219257 14 6 0 -1.251242 8.299384 4.378402 15 6 0 -1.236368 7.070977 3.468119 16 6 0 -1.416650 7.872524 5.805721 17 6 0 -2.172769 7.350919 8.051039 18 6 0 -0.872588 7.022494 7.785895 19 6 0 2.813051 4.542585 11.337332 20 6 0 0.073905 6.393683 8.712179 21 6 0 -0.174364 6.353314 10.086972 22 6 0 0.717538 5.746432 10.949452 23 6 0 1.888255 5.170119 10.448216 24 6 0 2.150202 5.213602 9.076948 25 6 0 1.249508 5.820113 8.221400 26 6 0 0.169079 9.642183 2.794993 27 6 0 1.207090 9.217000 1.972978 28 6 0 1.289284 9.684022 0.674066 29 6 0 0.369474 10.570379 0.144972 30 6 0 -0.666696 11.007049 0.957913 31 6 0 -0.744668 10.537906 2.253330 32 1 0 4.037245 12.242212 5.144328 33 1 0 0.133767 12.770098 3.844098 34 1 0 1.064420 7.914938 5.314796 35 1 0 -2.087820 8.945207 4.109636 36 1 0 -2.732581 7.191844 8.956066 37 1 0 -1.064066 6.817157 10.490089 38 1 0 0.522151 5.721137 12.011689 39 1 0 3.056763 4.769708 8.691773 40 1 0 1.444455 5.849711 7.159630 41 1 0 1.945713 8.532842 2.358647 42 1 0 0.472458 10.911543 -0.874150 43 1 0 -1.409208 11.707141 0.604467 44 1 0 -0.910991 10.826164 5.183065 45 1 0 0.174138 9.901050 6.231359 46 1 0 -0.369857 6.454996 3.699071 47 1 0 -2.138624 6.477997 3.608780 48 1 0 -1.178041 7.372884 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664167 4.216764 4.771022 0.000000 5 N 5.382790 3.464627 5.612604 2.992487 0.000000 6 N 6.163566 4.751071 5.822027 3.125008 1.347904 7 N 7.502783 4.601709 5.714093 4.763681 2.185579 8 N 2.552343 5.219529 7.417944 2.824704 4.495693 9 N 9.330555 12.580871 13.296259 9.059893 10.401639 10 C 7.340832 5.230065 5.844583 4.213707 2.072644 11 C 6.332962 3.368433 5.543909 4.085477 1.346184 12 C 3.972980 2.918725 5.880379 2.416575 1.437975 13 C 3.996034 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060932 5.793271 2.434533 3.826176 15 C 3.749578 3.990372 5.477050 2.893034 5.031988 16 C 1.734580 4.194290 7.112368 2.968582 4.290551 17 C 1.713660 6.218963 9.489608 5.021359 5.935232 18 C 2.539399 6.260221 8.788108 4.133277 5.437469 19 C 8.174918 11.467669 12.382367 8.029505 9.394232 20 C 3.976433 7.537357 9.529064 4.813582 6.204070 21 C 4.692614 8.592915 10.877553 6.129144 7.179263 22 C 6.063022 9.816729 11.701298 7.012789 8.119399 23 C 6.751545 10.110967 11.320308 6.818587 8.209994 24 C 6.280715 9.233292 10.030052 5.663235 7.369391 25 C 4.968436 7.923016 9.064579 4.532109 6.324435 26 C 5.196108 2.367273 3.612935 2.342014 2.887896 27 C 6.352440 3.616700 2.342122 2.627632 3.656512 28 C 7.499000 4.070732 1.339461 4.009260 4.610980 29 C 7.723533 3.611985 2.343712 4.918388 4.958581 30 C 6.809030 2.344339 3.599315 4.772159 4.416190 31 C 5.508463 1.358186 4.052408 3.662861 3.382544 32 H 8.245921 6.284479 6.279729 4.899074 3.110434 33 H 6.276701 2.707044 5.706317 4.608121 2.128161 34 H 4.198880 4.761283 5.713484 0.969119 3.361267 35 H 2.833449 2.346311 6.086071 3.345493 4.031552 36 H 2.447652 7.109452 10.562906 6.080041 6.841006 37 H 4.415205 8.577312 11.375607 6.623600 7.382757 38 H 6.760813 10.660604 12.741920 8.029914 8.952697 39 H 7.103611 9.694499 9.900811 5.846864 7.722031 40 H 4.904707 7.334313 8.065372 3.682706 5.836870 41 H 6.510433 4.498883 2.587479 2.230359 3.894631 42 H 8.747237 4.499481 2.580169 5.956853 5.918909 43 H 7.236548 2.554084 4.496844 5.736533 5.077271 44 H 3.719160 2.312929 6.376095 3.345704 2.054689 45 H 3.612806 3.890825 6.708403 2.588784 2.049054 46 H 4.228098 4.800591 5.422447 2.540389 5.189302 47 H 3.536858 4.578665 6.415354 3.889748 5.936379 48 H 4.640888 3.726992 4.690211 3.248678 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651573 0.000000 9 N 9.721711 11.942459 7.610704 0.000000 10 C 1.318245 1.356455 6.091767 10.757568 0.000000 11 C 2.203851 1.314115 5.746162 11.695578 2.078488 12 C 2.430450 3.584108 3.283104 9.918465 3.457620 13 C 3.221844 4.405796 2.963318 9.986804 4.230462 14 C 4.648974 5.823606 2.467782 10.018829 5.719008 15 C 5.703294 6.883003 3.142088 10.299142 6.731292 16 C 4.935974 6.455214 1.300119 8.868126 6.158529 17 C 6.394576 8.085770 2.300854 7.743567 7.658977 18 C 5.661605 7.580926 1.375931 6.846026 6.970903 19 C 8.792089 11.025201 6.468955 1.158634 9.884888 20 C 6.125199 8.232585 2.455165 5.380107 7.419466 21 C 7.069028 9.143598 3.722330 4.820157 8.319644 22 C 7.816417 9.966062 4.862432 3.501061 9.016397 23 C 7.734707 9.966833 5.073005 2.586768 8.902559 24 C 6.876899 9.133814 4.233120 3.505125 8.061391 25 C 6.021276 8.234969 2.855526 4.824523 7.281138 26 C 3.702400 4.172077 4.422302 11.350019 4.319117 27 C 4.082564 4.502900 5.190488 11.583484 4.515747 28 C 5.068583 4.942444 6.532408 12.913176 5.204857 29 C 5.672072 5.102349 7.190799 13.960971 5.690909 30 C 5.400596 4.801290 6.662736 13.776247 5.528810 31 C 4.468187 4.327007 5.338327 12.531547 4.866862 32 H 2.092486 2.143154 6.809878 10.745497 1.076928 33 H 3.226183 2.143895 6.093658 12.474172 3.137061 34 H 3.386233 5.292489 2.029900 8.173753 4.614620 35 H 5.083475 5.901758 3.315726 10.920562 6.032930 36 H 7.280688 8.951964 3.338923 7.695928 8.525977 37 H 7.417277 9.360907 4.060846 5.622469 8.649439 38 H 8.652847 10.755625 5.819697 3.476952 9.817740 39 H 7.105103 9.360079 4.870885 3.484914 8.220643 40 H 5.547939 7.728998 2.501251 5.639041 6.798059 41 H 3.997211 4.827241 4.948764 10.816051 4.534243 42 H 6.587797 5.791739 8.259890 14.972125 6.464742 43 H 6.157797 5.301267 7.411719 14.657554 6.202020 44 H 3.273982 3.914145 3.771803 10.651470 4.104319 45 H 2.579392 4.189952 2.672808 8.938216 3.785604 46 H 5.611708 7.032354 2.938105 9.551420 6.684051 47 H 6.658600 7.847836 3.447485 10.482983 7.723560 48 H 5.917151 6.798897 4.142326 11.246175 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498936 2.477774 17 C 7.071924 4.645326 4.779247 3.903468 4.685975 18 C 6.696426 4.258336 4.247305 3.658530 4.333344 19 C 10.704247 8.841614 8.905056 8.891497 9.204079 20 C 7.523762 5.235914 5.261354 4.916232 5.447541 21 C 8.466680 6.264485 6.496409 6.126551 6.741817 22 C 9.421363 7.344399 7.562093 7.319314 7.844903 23 C 9.536805 7.549550 7.604733 7.516075 7.880246 24 C 8.707892 6.719748 6.581235 6.570252 6.810114 25 C 7.670284 5.523557 5.328725 5.212405 5.507986 26 C 3.259593 2.525762 1.516947 2.515472 3.006573 27 C 3.943415 3.625350 2.523350 3.559702 3.579294 28 C 4.531427 4.763603 3.792511 4.700382 4.584065 29 C 4.582508 5.102001 4.331937 5.070115 5.086045 30 C 3.997521 4.386579 3.831889 4.401464 4.703012 31 C 3.290447 3.087007 2.547868 3.127863 3.706357 32 H 3.117407 4.442469 5.132791 6.640830 7.573793 33 H 1.077581 2.830805 3.658674 4.710734 5.873552 34 H 4.603841 2.599571 1.920296 2.527236 3.068568 35 H 4.668595 2.762352 2.159362 1.090497 2.156212 36 H 7.948895 5.591265 5.831108 4.937208 5.689536 37 H 8.607061 6.406929 6.778226 6.291641 7.028668 38 H 10.224485 8.199130 8.518516 8.249809 8.826496 39 H 9.038649 7.190312 6.928529 7.044337 7.142364 40 H 7.165386 5.052523 4.618476 4.582893 4.722875 41 H 4.418944 3.873270 2.715411 3.788723 3.673365 42 H 5.406026 6.148922 5.411200 6.114230 6.043619 43 H 4.481827 5.046264 4.675635 5.087272 5.452008 44 H 2.665273 1.087374 2.178346 2.673550 4.141055 45 H 3.283888 1.087797 2.157248 2.833813 4.199326 46 H 6.142460 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801833 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306992 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193557 5.732097 10.294078 6.750918 27 C 4.835447 7.200592 6.552169 10.588691 7.394056 28 C 6.077622 8.476373 7.895285 11.935722 8.770105 29 C 6.520180 8.906953 8.515510 12.945048 9.535680 30 C 5.821419 8.120835 7.908249 12.713389 9.053191 31 C 4.491693 6.768293 6.556200 11.450778 7.717602 32 H 7.019728 8.422469 7.637394 9.956716 7.914728 33 H 5.498908 7.237814 7.041694 11.446356 8.022497 34 H 2.529528 4.276042 3.264167 7.120493 3.851954 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927952 37 H 4.814708 2.731865 2.718730 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756429 4.016533 2.671388 4.586374 2.141196 41 H 4.860434 7.124756 6.299126 9.863630 6.960390 42 H 7.577931 9.966657 9.588025 13.970049 10.605074 43 H 6.461996 8.660896 8.591088 13.577655 9.806500 44 H 3.060618 4.679176 4.609133 9.551275 5.750787 45 H 2.612794 3.914380 3.434866 7.857987 4.297224 46 H 2.746477 4.795079 4.156552 8.493012 5.033084 47 H 2.700463 4.527341 4.398593 9.380588 5.563010 48 H 3.426835 5.714412 5.382093 10.168010 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006720 9.053887 9.029216 7.937263 6.724688 27 C 8.714701 9.636472 9.416522 8.208718 7.112202 28 C 10.091515 11.018850 10.782768 9.556896 8.479010 29 C 10.813083 11.837584 11.731425 10.566279 9.411066 30 C 10.258623 11.376337 11.430808 10.364250 9.128766 31 C 8.899551 10.035876 10.144042 9.126349 7.864615 32 H 8.766214 9.322825 9.097466 8.272109 7.647431 33 H 8.957875 10.007933 10.220189 9.410067 8.289024 34 H 5.171743 6.047486 5.879178 4.757093 3.587603 35 H 6.790270 8.055140 8.380815 7.520631 6.149030 36 H 2.920027 4.238647 5.259849 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304942 9.114516 8.760840 7.496314 6.497343 42 H 11.888735 12.904882 12.773582 11.589033 10.452534 43 H 10.959298 12.127317 12.268061 11.252483 9.987168 44 H 6.678122 7.855380 8.218785 7.485592 6.241777 45 H 5.251060 6.310034 6.565195 5.828754 4.665911 46 H 6.391700 7.365630 7.231939 6.067398 4.845294 47 H 6.770586 7.910646 8.043892 7.063540 5.760948 48 H 7.795470 8.883883 8.868133 7.746133 6.474175 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219409 5.217197 5.837710 6.421925 6.417068 33 H 3.299351 4.156635 4.572547 4.310204 3.475507 34 H 3.183460 3.589355 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873788 4.939437 4.025436 36 H 7.237583 8.269569 9.538232 9.933409 9.099127 37 H 8.289506 9.135566 10.493401 11.097889 10.419955 38 H 10.022312 10.652038 12.034726 12.820196 12.310166 39 H 8.176292 8.266916 9.568599 10.673196 10.610427 40 H 5.921104 6.188403 7.535818 8.523245 8.337648 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204555 4.236072 45 H 3.446106 4.434944 5.672227 6.126195 5.453391 46 H 3.356482 3.618677 4.725464 5.487678 5.321959 47 H 3.999977 4.622963 5.535494 5.919131 5.450319 48 H 2.664986 3.048435 3.806707 4.220468 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842022 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252813 5.157678 0.000000 35 H 2.790451 7.032585 4.431224 3.528523 0.000000 36 H 7.750780 9.266397 8.091049 5.310266 5.194024 37 H 9.043792 9.166884 9.002305 5.702564 6.803444 38 H 10.955896 10.101532 10.795750 7.067899 8.924630 39 H 9.443333 8.329708 9.800515 5.026518 8.055898 40 H 7.130442 7.186659 7.784754 2.795174 5.600135 41 H 3.357011 5.088610 4.841906 3.145997 4.416490 42 H 3.376704 7.120425 5.082401 6.901674 5.937980 43 H 2.127786 7.110590 3.742441 6.533516 4.513867 44 H 2.948576 5.147012 2.581323 3.520630 2.464787 45 H 4.132131 4.646103 3.732570 2.361637 3.245274 46 H 4.347506 7.416413 6.336812 2.607517 3.053049 47 H 4.501468 8.586352 6.694002 3.903176 2.518047 48 H 3.199106 7.636113 5.733034 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198209 8.838703 10.154478 7.450107 5.522670 42 H 10.988247 12.176650 13.891998 11.657943 9.545078 43 H 9.585845 11.034336 13.026400 11.553242 9.242458 44 H 5.546351 6.652824 8.645536 8.045791 5.849787 45 H 4.817970 5.401881 7.141778 6.379172 4.346117 46 H 5.810456 6.836008 8.392487 6.285618 3.953930 47 H 5.427322 6.972956 8.846550 7.466400 5.083477 48 H 6.717022 8.086100 9.876455 7.999760 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213780 4.689126 0.000000 45 H 4.473071 7.183199 6.118077 1.769820 0.000000 46 H 3.387631 6.440858 6.183999 4.647814 4.310882 47 H 4.739939 6.824275 6.074692 4.784559 4.893269 48 H 3.332806 5.111112 4.706337 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116364325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718338494 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000010 -0.000006 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000001643 -0.000001608 2 9 0.000000140 -0.000000559 -0.000000739 3 9 0.000002483 0.000001700 0.000001031 4 8 0.000000586 0.000000482 0.000000354 5 7 -0.000001137 0.000000357 0.000000637 6 7 -0.000001190 0.000000884 0.000001383 7 7 -0.000001389 0.000001017 0.000001562 8 7 0.000000100 -0.000000490 -0.000000827 9 7 -0.000001306 0.000000503 0.000000825 10 6 -0.000001279 0.000001384 0.000001842 11 6 -0.000001190 0.000000461 0.000001046 12 6 -0.000000740 -0.000000081 0.000000212 13 6 0.000000244 0.000000084 -0.000000022 14 6 0.000000651 -0.000000482 -0.000000748 15 6 0.000001615 -0.000000409 -0.000001017 16 6 0.000000108 -0.000000915 -0.000000912 17 6 -0.000000850 -0.000001516 -0.000001422 18 6 -0.000000580 -0.000000844 -0.000000667 19 6 -0.000000994 0.000000195 0.000000764 20 6 -0.000000676 -0.000000556 -0.000000418 21 6 -0.000001273 -0.000000941 -0.000000487 22 6 -0.000001493 -0.000000601 -0.000000267 23 6 -0.000001006 -0.000000032 0.000000272 24 6 -0.000000248 0.000000236 0.000000398 25 6 -0.000000110 -0.000000032 -0.000000011 26 6 0.000000816 0.000000413 0.000000041 27 6 0.000001383 0.000000913 0.000000593 28 6 0.000001860 0.000001121 0.000000670 29 6 0.000001614 0.000000861 0.000000278 30 6 0.000001020 0.000000231 0.000000020 31 6 0.000000686 -0.000000036 -0.000000265 32 1 -0.000001549 0.000001716 0.000002383 33 1 -0.000001083 0.000000103 0.000000550 34 1 0.000000342 0.000000374 0.000000304 35 1 0.000000540 -0.000000954 -0.000001110 36 1 -0.000001075 -0.000001907 -0.000001725 37 1 -0.000001699 -0.000001399 -0.000000970 38 1 -0.000001958 -0.000000894 -0.000000347 39 1 0.000000112 0.000000728 0.000000764 40 1 0.000000366 0.000000242 0.000000090 41 1 0.000001527 0.000001220 0.000000790 42 1 0.000002064 0.000001005 0.000000430 43 1 0.000000985 -0.000000101 -0.000000383 44 1 -0.000000847 -0.000000553 -0.000000275 45 1 -0.000000978 -0.000000146 0.000000082 46 1 0.000001802 -0.000000059 -0.000000668 47 1 0.000001868 -0.000000828 -0.000001539 48 1 0.000002019 -0.000000251 -0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002483 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000039 Search for a local minimum. Step number 173 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 77 78 79 80 81 82 83 84 85 86 87 88 90 94 95 96 99 100 101 102 103 104 105 107 109 110 111 112 114 115 116 117 118 120 123 124 125 126 127 128 129 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 149 150 151 153 155 156 157 158 159 161 162 163 164 166 168 169 171 173 DE= -1.41D-11 DEPred=-2.72D-12 R= 5.18D+00 Trust test= 5.18D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00012 0.00097 0.00247 0.00383 0.00582 Eigenvalues --- 0.00731 0.00742 0.01051 0.01185 0.01477 Eigenvalues --- 0.01569 0.01614 0.01780 0.01906 0.01936 Eigenvalues --- 0.02022 0.02097 0.02118 0.02155 0.02162 Eigenvalues --- 0.02199 0.02221 0.02248 0.02299 0.02328 Eigenvalues --- 0.02341 0.02369 0.02403 0.02669 0.02815 Eigenvalues --- 0.02906 0.03212 0.03869 0.04045 0.04246 Eigenvalues --- 0.04570 0.04647 0.05137 0.05265 0.05457 Eigenvalues --- 0.05578 0.05669 0.05832 0.06320 0.06965 Eigenvalues --- 0.07795 0.08093 0.08349 0.09445 0.11018 Eigenvalues --- 0.11971 0.13087 0.13470 0.13824 0.13914 Eigenvalues --- 0.14488 0.14895 0.15144 0.15281 0.15429 Eigenvalues --- 0.15675 0.15811 0.15950 0.16274 0.17079 Eigenvalues --- 0.18112 0.18455 0.19162 0.19858 0.20321 Eigenvalues --- 0.20841 0.21044 0.21459 0.22015 0.22258 Eigenvalues --- 0.22346 0.23008 0.23200 0.23705 0.24021 Eigenvalues --- 0.24435 0.25043 0.25410 0.26448 0.27019 Eigenvalues --- 0.28338 0.28534 0.29175 0.29983 0.30333 Eigenvalues --- 0.32716 0.34086 0.34957 0.35399 0.35811 Eigenvalues --- 0.36660 0.37182 0.38369 0.39271 0.40883 Eigenvalues --- 0.42433 0.42822 0.43109 0.43537 0.44372 Eigenvalues --- 0.45129 0.45851 0.46316 0.46912 0.47723 Eigenvalues --- 0.47838 0.48291 0.48848 0.49231 0.49489 Eigenvalues --- 0.49895 0.50301 0.50814 0.51147 0.52108 Eigenvalues --- 0.52863 0.53239 0.55182 0.56237 0.57072 Eigenvalues --- 0.59042 0.59728 0.60423 0.61389 0.61647 Eigenvalues --- 0.62315 0.63725 0.64208 0.65040 0.66517 Eigenvalues --- 0.72286 0.75410 1.31788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.10157677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19906862D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00001 -0.00001 2.56659 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64682 R6 1.83137 0.00000 0.00000 -0.00002 -0.00002 1.83135 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00001 0.00001 2.49113 R11 2.56333 -0.00000 0.00000 -0.00001 -0.00001 2.56332 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00001 0.00001 2.60015 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00001 0.00001 2.03635 R18 2.92365 -0.00000 0.00000 0.00001 0.00001 2.92366 R19 2.05484 -0.00000 0.00000 0.00001 0.00001 2.05485 R20 2.05564 -0.00000 0.00000 0.00001 0.00001 2.05565 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86661 0.00000 0.00000 -0.00001 -0.00001 2.86660 R23 2.88938 0.00000 0.00000 -0.00001 -0.00001 2.88937 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00001 -0.00001 2.05752 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00001 0.00001 2.77041 R32 2.69879 0.00000 0.00000 -0.00001 -0.00001 2.69878 R33 2.64111 0.00000 0.00000 0.00001 0.00001 2.64111 R34 2.64014 0.00000 0.00000 0.00001 0.00001 2.64015 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04337 -0.00000 0.00000 0.00001 0.00001 2.04338 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04158 R39 2.63946 0.00000 0.00000 0.00001 0.00001 2.63946 R40 2.61238 0.00000 0.00000 0.00001 0.00001 2.61239 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00001 0.00001 2.04077 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00001 0.00001 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00001 0.00001 2.61277 R48 2.62203 0.00000 0.00000 0.00001 0.00001 2.62204 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00001 -0.00001 2.60773 R51 2.04088 -0.00000 0.00000 0.00001 0.00001 2.04089 A1 1.56068 0.00000 0.00000 0.00001 0.00001 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00001 -0.00001 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 0.00001 0.00001 2.24493 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00001 -0.00001 1.78368 A8 1.95957 -0.00000 0.00000 -0.00001 -0.00001 1.95956 A9 2.01601 -0.00000 0.00000 0.00001 0.00001 2.01602 A10 2.11951 0.00000 0.00000 -0.00001 -0.00001 2.11950 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00001 0.00001 1.92817 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13673 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00001 -0.00001 1.97404 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88672 A17 1.87851 -0.00000 0.00000 -0.00001 -0.00001 1.87850 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00001 0.00001 1.90081 A21 1.92038 0.00000 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D120 -0.00296 0.00000 0.00000 0.00002 0.00002 -0.00294 D121 3.11709 -0.00000 0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 -0.00000 0.00000 0.00002 0.00002 0.00084 D123 -0.01925 -0.00000 0.00000 -0.00002 -0.00002 -0.01927 D124 -3.13552 -0.00000 0.00000 0.00001 0.00001 -3.13551 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.699391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905007 8.064277 6.675705 2 9 0 -1.752092 11.004165 3.035873 3 9 0 2.296327 9.258790 -0.100011 4 8 0 1.182302 8.323091 4.443754 5 7 0 1.088901 11.261555 5.002102 6 7 0 2.345432 11.047059 5.440241 7 7 0 2.230135 12.966046 4.247728 8 7 0 -0.469195 7.321273 6.504810 9 7 0 3.560752 4.031854 12.060181 10 6 0 2.985816 12.095842 4.963020 11 6 0 1.043345 12.403376 4.290496 12 6 0 0.041255 10.303145 5.229395 13 6 0 0.060709 9.131439 4.219269 14 6 0 -1.251235 8.299386 4.378412 15 6 0 -1.236348 7.070979 3.468133 16 6 0 -1.416665 7.872550 5.805738 17 6 0 -2.172799 7.350872 8.051041 18 6 0 -0.872614 7.022468 7.785894 19 6 0 2.813039 4.542593 11.337339 20 6 0 0.073877 6.393640 8.712174 21 6 0 -0.174354 6.353352 10.086979 22 6 0 0.717548 5.746474 10.949458 23 6 0 1.888240 5.170111 10.448220 24 6 0 2.150161 5.213526 9.076941 25 6 0 1.249451 5.820009 8.221381 26 6 0 0.169080 9.642174 2.795011 27 6 0 1.207109 9.217008 1.973009 28 6 0 1.289304 9.684026 0.674091 29 6 0 0.369485 10.570382 0.144994 30 6 0 -0.666697 11.007038 0.957937 31 6 0 -0.744679 10.537882 2.253344 32 1 0 4.037233 12.242335 5.144237 33 1 0 0.133703 12.770127 3.844130 34 1 0 1.064420 7.914906 5.314766 35 1 0 -2.087802 8.945214 4.109623 36 1 0 -2.732607 7.191732 8.956059 37 1 0 -1.064031 6.817258 10.490088 38 1 0 0.522186 5.721231 12.011702 39 1 0 3.056708 4.769601 8.691766 40 1 0 1.444373 5.849581 7.159602 41 1 0 1.945745 8.532870 2.358691 42 1 0 0.472492 10.911557 -0.874122 43 1 0 -1.409210 11.707128 0.604478 44 1 0 -0.910956 10.826159 5.183121 45 1 0 0.174256 9.901058 6.231366 46 1 0 -0.369805 6.455028 3.699044 47 1 0 -2.138574 6.477969 3.608833 48 1 0 -1.178075 7.372873 2.423918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818768 0.000000 3 F 8.625026 5.410157 0.000000 4 O 4.664192 4.216747 4.770994 0.000000 5 N 5.382828 3.464614 5.612532 2.992498 0.000000 6 N 6.163641 4.751055 5.821917 3.125037 1.347903 7 N 7.502806 4.601706 5.714102 4.763760 2.185586 8 N 2.552340 5.219486 7.417934 2.824718 4.495733 9 N 9.330544 12.580841 13.296237 9.059895 10.401687 10 C 7.340886 5.230051 5.844532 4.213781 2.072644 11 C 6.332968 3.368433 5.543911 4.085526 1.346185 12 C 3.973010 2.918743 5.880357 2.416575 1.437975 13 C 3.996046 2.862477 4.865222 1.400639 2.491466 14 C 2.840386 3.060898 5.793266 2.434530 3.826183 15 C 3.749611 3.990337 5.477039 2.893007 5.031974 16 C 1.734579 4.194243 7.112373 2.968605 4.290576 17 C 1.713659 6.218960 9.489621 5.021398 5.935332 18 C 2.539391 6.260198 8.788106 4.133303 5.437544 19 C 8.174910 11.467636 12.382346 8.029507 9.394271 20 C 3.976428 7.537340 9.529059 4.813605 6.204152 21 C 4.692603 8.592870 10.877527 6.129141 7.179292 22 C 6.063010 9.816683 11.701268 7.012783 8.119425 23 C 6.751540 10.110939 11.320292 6.818595 8.210044 24 C 6.280720 9.233287 10.030054 5.663265 7.369480 25 C 4.968438 7.923018 9.064586 4.532151 6.324551 26 C 5.196110 2.367263 3.612938 2.341998 2.887856 27 C 6.352451 3.616694 2.342126 2.627601 3.656440 28 C 7.499014 4.070733 1.339461 4.009234 4.610905 29 C 7.723538 3.611985 2.343720 4.918366 4.958506 30 C 6.809020 2.344336 3.599324 4.772137 4.416127 31 C 5.508450 1.358180 4.052416 3.662848 3.382512 32 H 8.245985 6.284469 6.279685 4.899161 3.110433 33 H 6.276671 2.707051 5.706372 4.608171 2.128166 34 H 4.198907 4.761261 5.713443 0.969109 3.361312 35 H 2.833488 2.346256 6.086044 3.345484 4.031550 36 H 2.447666 7.109476 10.562921 6.080080 6.841136 37 H 4.415175 8.577234 11.375557 6.623572 7.382742 38 H 6.760798 10.660546 12.741880 8.029898 8.952701 39 H 7.103622 9.694507 9.900825 5.846905 7.722134 40 H 4.904706 7.334321 8.065390 3.682766 5.837005 41 H 6.510452 4.498875 2.587486 2.230323 3.894551 42 H 8.747251 4.499490 2.580167 5.956828 5.918824 43 H 7.236544 2.554096 4.496851 5.736522 5.077223 44 H 3.719144 2.312978 6.376111 3.345705 2.054694 45 H 3.612903 3.890866 6.708355 2.588762 2.049053 46 H 4.228172 4.800537 5.422376 2.540333 5.189266 47 H 3.536877 4.578656 6.415359 3.889702 5.936369 48 H 4.640908 3.726964 4.690242 3.248697 5.187298 6 7 8 9 10 6 N 0.000000 7 N 2.262276 0.000000 8 N 4.789250 6.651636 0.000000 9 N 9.721816 11.942560 7.610710 0.000000 10 C 1.318248 1.356448 6.091858 10.757702 0.000000 11 C 2.203847 1.314114 5.746194 11.695629 2.078476 12 C 2.430451 3.584118 3.283110 9.918447 3.457623 13 C 3.221852 4.405840 2.963308 9.986789 4.230497 14 C 4.649000 5.823636 2.467764 10.018813 5.719044 15 C 5.703294 6.883028 3.142065 10.299113 6.731315 16 C 4.936037 6.455249 1.300118 8.868127 6.158588 17 C 6.394724 8.085864 2.300864 7.743558 7.659108 18 C 5.661734 7.581014 1.375938 6.846023 6.971027 19 C 8.792184 11.025286 6.468962 1.158632 9.885008 20 C 6.125342 8.232693 2.455175 5.380101 7.419613 21 C 7.069114 9.143639 3.722330 4.820155 8.319725 22 C 7.816500 9.966108 4.862432 3.501062 9.016482 23 C 7.734817 9.966925 5.073015 2.586763 8.902688 24 C 6.877051 9.133962 4.233141 3.505116 8.061572 25 C 6.021458 8.235138 2.855548 4.824520 7.281343 26 C 3.702357 4.172104 4.422283 11.350000 4.319115 27 C 4.082471 4.502912 5.190475 11.583458 4.515712 28 C 5.068477 4.942439 6.532397 12.913155 5.204799 29 C 5.671969 5.102318 7.190782 13.960953 5.690834 30 C 5.400516 4.801257 6.662708 13.776224 5.528747 31 C 4.468149 4.327015 5.338298 12.531528 4.866845 32 H 2.092485 2.143149 6.809986 10.745665 1.076929 33 H 3.226186 2.143898 6.093662 12.474196 3.137056 34 H 3.386313 5.292587 2.029921 8.173763 4.614728 35 H 5.083489 5.901757 3.315719 10.920560 6.032938 36 H 7.280865 8.952088 3.338927 7.695893 8.526137 37 H 7.417318 9.360885 4.060826 5.622480 8.649462 38 H 8.652905 10.755637 5.819694 3.476956 9.817794 39 H 7.105267 9.360257 4.870914 3.484903 8.220851 40 H 5.548143 7.729198 2.501274 5.639048 6.798294 41 H 3.997105 4.827255 4.948758 10.816020 4.534209 42 H 6.587674 5.791682 8.259876 14.972103 6.464639 43 H 6.157729 5.301223 7.411698 14.657540 6.201955 44 H 3.273984 3.914145 3.771769 10.651418 4.104312 45 H 2.579380 4.189941 2.672843 8.938176 3.785585 46 H 5.611686 7.032360 2.938125 9.551422 6.684057 47 H 6.658599 7.847862 3.447414 10.482894 7.723580 48 H 5.917174 6.798952 4.142324 11.246175 6.789069 11 12 13 14 15 11 C 0.000000 12 C 2.509319 0.000000 13 C 3.417049 1.547136 0.000000 14 C 4.702719 2.531750 1.561678 0.000000 15 C 5.857281 3.896307 2.547951 1.528990 0.000000 16 C 5.373638 2.892317 2.506854 1.498938 2.477787 17 C 7.071993 4.645390 4.779274 3.903481 4.685971 18 C 6.696482 4.258366 4.247312 3.658524 4.333325 19 C 10.704286 8.841592 8.905041 8.891484 9.204058 20 C 7.523831 5.235938 5.261360 4.916226 5.447516 21 C 8.466687 6.264462 6.496387 6.126537 6.741805 22 C 9.421373 7.344369 7.562067 7.319297 7.844886 23 C 9.536852 7.549539 7.604723 7.516065 7.880226 24 C 8.707988 6.719771 6.581248 6.570251 6.810088 25 C 7.670401 5.523607 5.328750 5.212403 5.507947 26 C 3.259609 2.525756 1.516939 2.515459 3.006553 27 C 3.943414 3.625322 2.523339 3.559698 3.579290 28 C 4.531418 4.763584 3.792504 4.700379 4.584060 29 C 4.582482 5.101987 4.331929 5.070107 5.086036 30 C 3.997494 4.386572 3.831877 4.401445 4.702993 31 C 3.290454 3.087016 2.547861 3.127840 3.706328 32 H 3.117398 4.442471 5.132834 6.640876 7.573830 33 H 1.077588 2.830813 3.658703 4.710737 5.873559 34 H 4.603905 2.599585 1.920286 2.527220 3.068517 35 H 4.668584 2.762381 2.159352 1.090498 2.156209 36 H 7.948995 5.591353 5.831145 4.937226 5.689525 37 H 8.607014 6.406869 6.778174 6.291608 7.028650 38 H 10.224466 8.199081 8.518480 8.249789 8.826485 39 H 9.038769 7.190347 6.928555 7.044344 7.142339 40 H 7.165531 5.052591 4.618514 4.582888 4.722819 41 H 4.418939 3.873228 2.715400 3.788730 3.673377 42 H 5.405986 6.148906 5.411194 6.114229 6.043621 43 H 4.481798 5.046273 4.675634 5.087263 5.451998 44 H 2.665274 1.087378 2.178352 2.673561 4.141066 45 H 3.283883 1.087801 2.157253 2.833870 4.199357 46 H 6.142447 4.161604 2.760280 2.154092 1.087939 47 H 6.760156 4.691465 3.500054 2.167297 1.088792 48 H 5.807304 4.236031 2.801860 2.164214 1.088541 16 17 18 19 20 16 C 0.000000 17 C 2.425958 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718654 6.598846 5.687406 0.000000 20 C 3.585562 2.530008 1.466037 4.221479 0.000000 21 C 4.709599 3.022229 2.496052 3.710360 1.397616 22 C 5.960949 4.396478 3.763631 2.447624 2.416315 23 C 6.306997 5.195597 4.259287 1.428134 2.793348 24 C 5.522085 4.930386 3.751832 2.449277 2.415923 25 C 4.142032 3.752913 2.477643 3.712923 1.397106 26 C 3.835444 6.193571 5.732093 10.294057 6.750915 27 C 4.835449 7.200606 6.552166 10.588666 7.394049 28 C 6.077624 8.476389 7.895284 11.935702 8.770102 29 C 6.520172 8.906965 8.515506 12.945029 9.535676 30 C 5.821396 8.120840 7.908236 12.713364 9.053181 31 C 4.491666 6.768298 6.556188 11.450756 7.717594 32 H 7.019801 8.422614 7.637536 9.956867 7.914897 33 H 5.498891 7.237844 7.041715 11.446368 8.022532 34 H 2.529551 4.276088 3.264202 7.120503 3.851987 35 H 2.116091 4.252521 4.323031 9.779632 5.689188 36 H 3.481341 1.075995 2.203976 6.591102 2.927931 37 H 4.814678 2.731860 2.718717 4.574233 2.152967 38 H 6.848453 5.060189 4.636394 2.663074 3.397058 39 H 6.161860 5.866961 4.619046 2.666452 3.396352 40 H 3.756446 4.016525 2.671391 4.586388 2.141200 41 H 4.860448 7.124772 6.299126 9.863601 6.960383 42 H 7.577929 9.966674 9.588023 13.970027 10.605071 43 H 6.461977 8.660909 8.591083 13.577638 9.806499 44 H 3.060587 4.679192 4.609116 9.551217 5.750768 45 H 2.612859 3.914504 3.434934 7.857944 4.297262 46 H 2.746533 4.795123 4.156578 8.493024 5.033099 47 H 2.700444 4.527289 4.398519 9.380509 5.562925 48 H 3.426851 5.714409 5.382088 10.168016 6.486018 21 22 23 24 25 21 C 0.000000 22 C 1.381181 0.000000 23 C 2.405171 1.397839 0.000000 24 C 2.778984 2.417174 1.396744 0.000000 25 C 2.406685 2.780419 2.406082 1.382420 0.000000 26 C 8.006690 9.053855 9.029201 7.937270 6.724703 27 C 8.714670 9.636437 9.416502 8.208719 7.112211 28 C 10.091489 11.018820 10.782753 9.556900 8.479021 29 C 10.813055 11.837553 11.731411 10.566285 9.411078 30 C 10.258587 11.376298 11.430787 10.364251 9.128774 31 C 8.899517 10.035840 10.144024 9.126354 7.864626 32 H 8.766315 9.322934 9.097624 8.272325 7.647667 33 H 8.957849 10.007910 10.220207 9.410135 8.289110 34 H 5.171753 6.047493 5.879195 4.757127 3.587651 35 H 6.790274 8.055139 8.380819 7.520643 6.149042 36 H 2.920020 4.238630 5.259822 5.269662 4.275297 37 H 1.081310 2.128761 3.380939 3.860048 3.390242 38 H 2.142267 1.080355 2.148095 3.394244 3.860726 39 H 3.859359 3.394573 2.147291 1.080397 2.142615 40 H 3.382839 3.860299 3.387286 2.139835 1.079927 41 H 8.304911 9.114480 8.760818 7.496313 6.497351 42 H 11.888708 12.904851 12.773565 11.589038 10.452545 43 H 10.959270 12.127288 12.268049 11.252494 9.987185 44 H 6.678054 7.855308 8.218737 7.485581 6.241788 45 H 5.251047 6.310002 6.565170 5.828761 4.665957 46 H 6.391733 7.365656 7.231954 6.067399 4.845283 47 H 6.770529 7.910581 8.043813 7.063446 5.760835 48 H 7.795471 8.883883 8.868137 7.746137 6.474167 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398949 1.382769 0.000000 29 C 2.815017 2.423813 1.382619 0.000000 30 C 2.436436 2.783114 2.378417 1.387521 0.000000 31 C 1.389479 2.373346 2.712968 2.384860 1.379953 32 H 5.219416 5.217173 5.837660 6.421856 6.417010 33 H 3.299392 4.156675 4.572590 4.310230 3.475520 34 H 3.183434 3.589313 4.971541 5.853291 5.616049 35 H 2.703233 3.936423 4.873763 4.939403 4.025392 36 H 7.237607 8.269588 9.538254 9.933433 9.099148 37 H 8.289446 9.135509 10.493348 11.097832 10.419887 38 H 10.022269 10.651993 12.034685 12.820154 12.310115 39 H 8.176312 8.266931 9.568616 10.673216 10.610442 40 H 5.921131 6.188425 7.535839 8.523266 8.337663 41 H 2.139503 1.078137 2.143351 3.396543 3.861149 42 H 3.894346 3.393717 2.137984 1.079634 2.159469 43 H 3.399039 3.862473 3.373391 2.160341 1.079993 44 H 2.875998 4.168979 5.145577 5.204582 4.236102 45 H 3.446096 4.434897 5.672190 6.126176 5.453389 46 H 3.356422 3.618616 4.725401 5.487618 5.321899 47 H 3.999970 4.622969 5.535508 5.919153 5.450334 48 H 2.665007 3.048483 3.806741 4.220485 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842012 0.000000 33 H 2.878380 4.148058 0.000000 34 H 4.418726 5.252936 5.157729 0.000000 35 H 2.790402 7.032601 4.431200 3.528513 0.000000 36 H 7.750804 9.266569 8.091108 5.310311 5.194075 37 H 9.043726 9.166923 9.002220 5.702552 6.803429 38 H 10.955849 10.101606 10.795698 7.067898 8.924627 39 H 9.443352 8.329955 9.800610 5.026558 8.055915 40 H 7.130462 7.186928 7.784868 2.795238 5.600140 41 H 3.357016 5.088588 4.841939 3.145948 4.416479 42 H 3.376712 7.120323 5.082417 6.901640 5.937956 43 H 2.127792 7.110527 3.742445 6.533498 4.513834 44 H 2.948617 5.147003 2.581322 3.520629 2.464815 45 H 4.132148 4.646075 3.732573 2.361640 3.245356 46 H 4.347444 7.416433 6.336801 2.607451 3.053049 47 H 4.501465 8.586382 6.694016 3.903096 2.518067 48 H 3.199095 7.636179 5.733072 3.698592 2.478197 36 37 38 39 40 36 H 0.000000 37 H 2.297308 0.000000 38 H 4.700320 2.456149 0.000000 39 H 6.281142 4.940380 4.283851 0.000000 40 H 4.740863 4.280260 4.940625 2.472551 0.000000 41 H 8.198225 8.838648 10.154431 7.450119 5.522695 42 H 10.988276 12.176595 13.891956 11.657959 9.545097 43 H 9.585879 11.034277 13.026359 11.553265 9.242480 44 H 5.546397 6.652715 8.645445 8.045797 5.849819 45 H 4.818117 5.401841 7.141729 6.379181 4.346180 46 H 5.810488 6.836040 8.392520 6.285613 3.953893 47 H 5.427260 6.972907 8.846497 7.466303 5.083339 48 H 6.717011 8.086088 9.876457 7.999770 5.623553 41 42 43 44 45 41 H 0.000000 42 H 4.275478 0.000000 43 H 4.940537 2.521903 0.000000 44 H 4.625724 6.213808 4.689172 0.000000 45 H 4.472999 7.183176 6.118098 1.769835 0.000000 46 H 3.387587 6.440804 6.183951 4.647807 4.310890 47 H 4.739950 6.824313 6.074720 4.784577 4.893301 48 H 3.332881 5.111137 4.706331 4.428288 4.766254 46 47 48 46 H 0.000000 47 H 1.771216 0.000000 48 H 1.766829 1.768455 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395142 0.0704339 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3099476574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2701451193 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000028 -0.000001 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004592 -0.000003036 -0.000004422 2 9 -0.000003999 0.000001720 0.000001730 3 9 0.000002525 0.000003031 0.000001493 4 8 0.000002380 0.000002679 -0.000004015 5 7 0.000000508 0.000004609 0.000000496 6 7 -0.000000396 0.000004787 0.000002309 7 7 -0.000004500 0.000001516 0.000002036 8 7 -0.000000246 -0.000003303 0.000008411 9 7 0.000002544 -0.000000058 0.000004489 10 6 0.000005287 -0.000005114 0.000004827 11 6 -0.000011123 0.000001754 -0.000001809 12 6 -0.000002048 -0.000003151 -0.000000952 13 6 0.000000931 0.000000543 0.000001037 14 6 -0.000001329 0.000005953 0.000000280 15 6 0.000002147 -0.000002246 -0.000002367 16 6 0.000002358 -0.000002610 -0.000003400 17 6 0.000005052 0.000000034 -0.000003339 18 6 0.000002190 -0.000003559 -0.000003908 19 6 -0.000003888 -0.000001489 -0.000002005 20 6 0.000002112 0.000000212 -0.000001768 21 6 -0.000003735 -0.000001239 -0.000005757 22 6 -0.000000229 -0.000000708 0.000002290 23 6 -0.000002135 0.000001943 -0.000003266 24 6 -0.000003407 0.000001029 -0.000001534 25 6 -0.000000929 0.000003294 0.000004200 26 6 0.000003212 0.000001007 -0.000004136 27 6 0.000001116 0.000002246 -0.000003804 28 6 -0.000002980 0.000002608 0.000003203 29 6 0.000005691 -0.000002498 0.000003764 30 6 0.000000952 0.000002243 -0.000007860 31 6 0.000005554 -0.000000855 -0.000000053 32 1 -0.000002070 0.000001298 0.000001360 33 1 0.000003092 -0.000001934 0.000002083 34 1 -0.000000079 -0.000003373 0.000008780 35 1 0.000000045 -0.000002006 -0.000000375 36 1 -0.000002694 -0.000000023 -0.000001320 37 1 0.000000416 -0.000002647 -0.000000768 38 1 -0.000001446 -0.000000813 -0.000001041 39 1 -0.000001008 0.000001050 0.000001463 40 1 0.000000262 -0.000001400 0.000002561 41 1 0.000000396 0.000001413 -0.000000096 42 1 0.000000132 0.000000943 0.000001224 43 1 0.000002641 -0.000001845 0.000001506 44 1 0.000001006 -0.000001630 0.000000279 45 1 -0.000002849 0.000000915 -0.000002063 46 1 0.000001577 0.000000097 0.000000679 47 1 -0.000000260 -0.000002496 -0.000001498 48 1 0.000001813 0.000001107 0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011123 RMS 0.000002948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009270 RMS 0.000001772 Search for a local minimum. Step number 174 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 DE= 2.18D-09 DEPred=-1.70D-11 R=-1.28D+02 Trust test=-1.28D+02 RLast= 4.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00096 0.00213 0.00308 0.00411 0.00635 Eigenvalues --- 0.00753 0.00799 0.01059 0.01167 0.01442 Eigenvalues --- 0.01555 0.01770 0.01807 0.01913 0.02002 Eigenvalues --- 0.02071 0.02096 0.02124 0.02161 0.02178 Eigenvalues --- 0.02201 0.02218 0.02231 0.02307 0.02324 Eigenvalues --- 0.02365 0.02379 0.02398 0.02623 0.02696 Eigenvalues --- 0.02771 0.03505 0.03982 0.04033 0.04500 Eigenvalues --- 0.04623 0.04833 0.05197 0.05358 0.05494 Eigenvalues --- 0.05575 0.05616 0.05826 0.06353 0.07063 Eigenvalues --- 0.08030 0.08206 0.08790 0.09794 0.11096 Eigenvalues --- 0.12322 0.13068 0.13676 0.13801 0.14079 Eigenvalues --- 0.14517 0.14993 0.15143 0.15307 0.15414 Eigenvalues --- 0.15627 0.15868 0.15943 0.16433 0.17339 Eigenvalues --- 0.17769 0.18642 0.19185 0.19747 0.20229 Eigenvalues --- 0.21030 0.21216 0.21583 0.22009 0.22260 Eigenvalues --- 0.22440 0.22885 0.23452 0.23862 0.23979 Eigenvalues --- 0.24581 0.24796 0.25376 0.26495 0.27673 Eigenvalues --- 0.28134 0.28346 0.29259 0.30160 0.31054 Eigenvalues --- 0.33303 0.34252 0.35139 0.35323 0.36068 Eigenvalues --- 0.37124 0.37726 0.38253 0.38911 0.41597 Eigenvalues --- 0.42336 0.42681 0.43464 0.43998 0.44805 Eigenvalues --- 0.45719 0.45866 0.46364 0.46572 0.47358 Eigenvalues --- 0.47931 0.48363 0.48999 0.49303 0.49456 Eigenvalues --- 0.49765 0.50441 0.50745 0.51532 0.51852 Eigenvalues --- 0.52699 0.53096 0.54261 0.56058 0.57154 Eigenvalues --- 0.58944 0.59722 0.60308 0.61288 0.61691 Eigenvalues --- 0.62375 0.63599 0.64086 0.65050 0.66528 Eigenvalues --- 0.72321 0.75453 1.32084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.56573697D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03927 0.96073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56659 0.00001 0.00001 -0.00000 0.00001 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.64682 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83135 0.00001 0.00002 0.00000 0.00002 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49113 -0.00000 -0.00001 -0.00000 -0.00001 2.49112 R11 2.56332 0.00001 0.00001 0.00000 0.00001 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60015 -0.00001 -0.00001 0.00000 -0.00001 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00000 -0.00000 2.03510 R17 2.03635 -0.00000 -0.00001 -0.00000 -0.00001 2.03633 R18 2.92366 -0.00000 -0.00001 -0.00000 -0.00001 2.92365 R19 2.05485 -0.00000 -0.00001 -0.00000 -0.00001 2.05484 R20 2.05565 -0.00000 -0.00001 0.00000 -0.00001 2.05564 R21 2.95114 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86660 0.00001 0.00001 0.00000 0.00001 2.86661 R23 2.88937 0.00000 0.00001 -0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05752 0.00000 0.00001 0.00000 0.00001 2.05753 R28 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77041 -0.00000 -0.00001 -0.00000 -0.00001 2.77040 R32 2.69878 0.00000 0.00001 0.00000 0.00001 2.69879 R33 2.64111 -0.00000 -0.00001 -0.00000 -0.00001 2.64111 R34 2.64015 -0.00001 -0.00001 -0.00000 -0.00001 2.64014 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04338 -0.00000 -0.00001 0.00000 -0.00001 2.04337 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 -0.00001 0.00000 -0.00001 2.63946 R40 2.61239 -0.00000 -0.00001 -0.00000 -0.00001 2.61238 R41 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R42 2.04077 -0.00000 -0.00001 0.00000 -0.00001 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 -0.00001 -0.00000 -0.00001 2.61305 R46 2.03738 -0.00000 -0.00000 0.00000 -0.00000 2.03738 R47 2.61277 -0.00001 -0.00001 -0.00000 -0.00001 2.61276 R48 2.62204 -0.00000 -0.00001 -0.00000 -0.00001 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60773 0.00000 0.00001 0.00000 0.00001 2.60774 R51 2.04089 -0.00000 -0.00001 0.00000 -0.00001 2.04088 A1 1.56068 -0.00000 -0.00001 0.00000 -0.00001 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00001 1.86474 A3 1.91596 0.00000 0.00001 0.00000 0.00001 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24493 -0.00000 -0.00001 -0.00000 -0.00001 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00001 0.00000 0.00001 1.78368 A8 1.95956 0.00000 0.00001 0.00000 0.00001 1.95957 A9 2.01602 -0.00000 -0.00001 -0.00000 -0.00001 2.01601 A10 2.11950 0.00000 0.00001 0.00000 0.00001 2.11951 A11 2.14763 0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92817 -0.00000 -0.00001 -0.00000 -0.00001 1.92816 A13 2.13673 0.00000 0.00000 0.00000 0.00001 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 0.00000 2.21824 A15 1.97404 0.00000 0.00001 -0.00000 0.00001 1.97405 A16 1.88672 -0.00000 -0.00000 0.00000 -0.00000 1.88671 A17 1.87850 0.00000 0.00001 0.00000 0.00001 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 0.00000 1.89643 A20 1.90081 -0.00000 -0.00001 -0.00000 -0.00001 1.90079 A21 1.92038 0.00000 0.00000 -0.00000 0.00000 1.92038 A22 1.92719 -0.00000 -0.00000 -0.00000 -0.00000 1.92719 A23 1.86250 0.00000 0.00001 -0.00000 0.00001 1.86251 A24 1.90330 -0.00000 -0.00002 -0.00000 -0.00002 1.90328 A25 1.93791 -0.00000 0.00000 0.00000 0.00001 1.93791 A26 1.91249 0.00000 0.00001 0.00000 0.00001 1.91249 A27 1.93821 0.00000 0.00001 0.00000 0.00001 1.93822 A28 1.91928 -0.00000 -0.00000 -0.00000 -0.00000 1.91927 A29 1.87948 0.00000 0.00001 0.00000 0.00001 1.87950 A30 1.91686 -0.00000 -0.00002 0.00000 -0.00002 1.91685 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 -0.00000 -0.00000 -0.00000 1.89513 A33 1.91374 -0.00000 -0.00001 -0.00000 -0.00001 1.91373 A34 1.93112 0.00000 0.00000 -0.00000 0.00000 1.93112 A35 1.92710 -0.00000 -0.00001 -0.00000 -0.00001 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89440 0.00000 0.00001 0.00000 0.00001 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00001 1.89587 A39 1.98504 0.00000 -0.00000 -0.00000 -0.00000 1.98503 A40 2.14219 -0.00000 -0.00003 0.00000 -0.00002 2.14216 A41 2.15595 0.00000 0.00003 -0.00000 0.00003 2.15597 A42 1.92916 0.00000 0.00001 0.00000 0.00001 1.92917 A43 2.11100 -0.00000 -0.00002 -0.00000 -0.00002 2.11098 A44 2.24268 0.00000 0.00002 -0.00000 0.00002 2.24269 A45 1.99028 -0.00000 -0.00001 -0.00000 -0.00001 1.99028 A46 2.08533 -0.00000 -0.00000 -0.00000 -0.00000 2.08533 A47 2.20751 0.00000 0.00001 0.00000 0.00001 2.20752 A48 2.11672 0.00000 0.00001 0.00000 0.00001 2.11673 A49 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A50 2.07507 -0.00000 -0.00001 -0.00000 -0.00001 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09495 0.00000 0.00001 0.00000 0.00001 2.09496 A53 2.07948 -0.00000 -0.00001 -0.00000 -0.00001 2.07946 A54 2.09217 -0.00000 -0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 0.00000 0.00000 -0.00000 0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09838 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 -0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10709 0.00000 0.00001 0.00000 0.00001 2.10710 A64 2.07833 0.00000 0.00001 0.00000 0.00001 2.07833 A65 2.09774 -0.00000 -0.00001 -0.00000 -0.00001 2.09773 A66 2.10060 0.00000 0.00001 -0.00000 0.00001 2.10060 A67 2.13658 -0.00000 -0.00000 0.00000 0.00000 2.13658 A68 2.04601 -0.00000 -0.00001 -0.00000 -0.00001 2.04600 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 -0.00000 0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 -0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 A76 2.09479 0.00000 0.00001 0.00000 0.00001 2.09480 A77 2.12334 -0.00000 -0.00001 -0.00000 -0.00001 2.12333 A78 2.07740 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 A79 2.12431 0.00000 0.00001 -0.00000 0.00001 2.12432 A80 2.08147 -0.00000 -0.00001 0.00000 -0.00001 2.08146 A81 2.07658 0.00000 0.00001 0.00000 0.00001 2.07659 A82 2.05563 -0.00000 -0.00001 -0.00000 -0.00001 2.05562 A83 2.15071 -0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14445 -0.00000 -0.00003 -0.00000 -0.00003 3.14442 A85 3.14246 0.00000 0.00004 -0.00000 0.00004 3.14250 D1 -0.00068 0.00000 0.00003 0.00000 0.00003 -0.00064 D2 3.13539 0.00000 0.00006 0.00001 0.00007 3.13546 D3 0.00632 -0.00000 -0.00004 -0.00000 -0.00004 0.00628 D4 -3.10940 -0.00000 -0.00004 0.00000 -0.00004 -3.10944 D5 1.14846 -0.00000 -0.00004 0.00000 -0.00004 1.14842 D6 -0.95339 0.00000 -0.00002 0.00001 -0.00001 -0.95340 D7 -3.03067 -0.00000 -0.00003 0.00000 -0.00003 -3.03070 D8 0.00645 -0.00000 -0.00001 0.00000 -0.00001 0.00644 D9 3.07649 -0.00000 -0.00007 0.00000 -0.00007 3.07642 D10 -0.00874 0.00000 -0.00000 -0.00000 -0.00000 -0.00874 D11 -3.14109 -0.00000 -0.00001 0.00000 -0.00001 -3.14110 D12 -3.07218 0.00000 0.00007 -0.00001 0.00006 -3.07212 D13 0.07865 0.00000 0.00006 -0.00000 0.00006 0.07871 D14 -1.41115 -0.00000 0.00002 -0.00001 0.00002 -1.41113 D15 2.73446 -0.00000 0.00002 -0.00001 0.00001 2.73447 D16 0.68386 0.00000 0.00003 -0.00001 0.00003 0.68388 D17 1.64423 -0.00000 -0.00006 -0.00000 -0.00006 1.64417 D18 -0.49335 -0.00000 -0.00006 -0.00000 -0.00006 -0.49341 D19 -2.54395 0.00000 -0.00004 -0.00000 -0.00005 -2.54400 D20 -0.00236 0.00000 0.00001 0.00000 0.00001 -0.00235 D21 3.13086 0.00000 0.00002 0.00000 0.00002 3.13088 D22 -0.00263 -0.00000 -0.00002 -0.00000 -0.00002 -0.00265 D23 -3.13570 -0.00000 -0.00002 -0.00000 -0.00002 -3.13572 D24 0.00667 0.00000 0.00001 0.00000 0.00001 0.00668 D25 3.13848 0.00000 0.00002 -0.00000 0.00002 3.13850 D26 -0.00520 -0.00000 -0.00001 -0.00000 -0.00001 -0.00521 D27 -3.14122 -0.00000 -0.00004 -0.00000 -0.00005 -3.14126 D28 0.01035 -0.00000 -0.00002 -0.00000 -0.00002 0.01032 D29 3.14082 -0.00000 -0.00001 -0.00000 -0.00002 3.14080 D30 1.20659 0.00000 -0.00004 -0.00001 -0.00004 1.20655 D31 -2.96039 -0.00000 -0.00005 -0.00001 -0.00005 -2.96045 D32 -0.85139 -0.00000 -0.00005 -0.00001 -0.00006 -0.85145 D33 -2.96090 0.00000 -0.00003 -0.00000 -0.00004 -2.96093 D34 -0.84470 -0.00000 -0.00004 -0.00001 -0.00005 -0.84475 D35 1.26431 -0.00000 -0.00005 -0.00000 -0.00005 1.26425 D36 -0.87814 0.00000 -0.00005 -0.00001 -0.00005 -0.87819 D37 1.23807 -0.00000 -0.00006 -0.00001 -0.00007 1.23800 D38 -2.93612 -0.00000 -0.00006 -0.00001 -0.00007 -2.93619 D39 -0.96033 -0.00000 -0.00002 0.00000 -0.00002 -0.96035 D40 1.16499 -0.00000 -0.00004 -0.00000 -0.00004 1.16495 D41 -3.05614 -0.00000 -0.00004 -0.00000 -0.00004 -3.05618 D42 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0.00001 0.00009 3.08636 D61 -1.09972 0.00000 0.00008 0.00001 0.00009 -1.09963 D62 0.99976 0.00000 0.00008 0.00001 0.00009 0.99985 D63 2.30277 -0.00000 0.00000 -0.00002 -0.00002 2.30275 D64 -0.84489 -0.00000 0.00004 -0.00002 0.00002 -0.84487 D65 -1.84243 0.00000 0.00000 -0.00002 -0.00002 -1.84245 D66 1.29309 0.00000 0.00004 -0.00002 0.00002 1.29311 D67 0.25040 -0.00000 -0.00001 -0.00002 -0.00003 0.25038 D68 -2.89726 -0.00000 0.00003 -0.00002 0.00001 -2.89725 D69 -0.01066 0.00000 0.00004 0.00000 0.00005 -0.01061 D70 -3.14021 0.00000 0.00003 0.00001 0.00004 -3.14017 D71 3.10258 0.00000 0.00004 -0.00000 0.00004 3.10262 D72 -0.02697 0.00000 0.00003 -0.00000 0.00003 -0.02694 D73 2.88002 0.00000 0.00010 -0.00002 0.00007 2.88009 D74 -0.26215 -0.00000 0.00006 -0.00003 0.00004 -0.26211 D75 -0.27420 0.00000 0.00011 -0.00003 0.00008 -0.27412 D76 2.86682 0.00000 0.00007 -0.00003 0.00004 2.86686 D77 3.13007 -0.00000 -0.00002 -0.00000 -0.00002 3.13005 D78 -0.03214 -0.00000 -0.00002 -0.00001 -0.00003 -0.03216 D79 -0.01096 0.00000 0.00002 -0.00000 0.00001 -0.01094 D80 3.11002 0.00000 0.00001 -0.00000 0.00001 3.11003 D81 -3.13325 0.00000 0.00004 0.00001 0.00005 -3.13320 D82 0.00074 -0.00000 -0.00000 0.00000 0.00000 0.00074 D83 0.00779 0.00000 0.00001 0.00000 0.00001 0.00780 D84 -3.14141 -0.00000 -0.00003 0.00000 -0.00003 -3.14145 D85 0.00618 -0.00000 -0.00003 -0.00000 -0.00003 0.00616 D86 3.13795 -0.00000 -0.00001 -0.00000 -0.00002 3.13793 D87 -3.11497 -0.00000 -0.00002 0.00000 -0.00002 -3.11500 D88 0.01679 -0.00000 -0.00001 -0.00000 -0.00001 0.01678 D89 3.14086 0.00000 0.00001 0.00000 0.00001 3.14087 D90 0.00187 0.00000 0.00001 0.00000 0.00001 0.00188 D91 0.00901 -0.00000 -0.00000 0.00000 0.00000 0.00901 D92 -3.12998 0.00000 -0.00000 0.00000 0.00000 -3.12998 D93 3.13921 0.00000 0.00002 -0.00000 0.00001 3.13923 D94 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00003 D95 -0.00499 0.00000 0.00001 -0.00000 0.00001 -0.00498 D96 3.13900 0.00000 0.00001 -0.00000 0.00001 3.13901 D97 0.00010 -0.00000 -0.00002 -0.00000 -0.00002 0.00007 D98 -3.13380 0.00000 0.00002 -0.00000 0.00002 -3.13378 D99 3.13927 -0.00000 -0.00002 -0.00000 -0.00002 3.13925 D100 0.00537 0.00000 0.00002 -0.00000 0.00002 0.00540 D101 3.13457 0.00000 -0.00000 -0.00000 -0.00000 3.13456 D102 -0.01707 0.00000 0.00000 0.00000 0.00000 -0.01706 D103 -0.00497 -0.00000 0.00001 -0.00000 0.00000 -0.00496 D104 3.12658 0.00000 0.00001 -0.00000 0.00001 3.12659 D105 0.03259 0.00000 -0.00001 -0.00000 -0.00001 0.03258 D106 -3.13464 0.00000 0.00002 0.00000 0.00002 -3.13462 D107 -3.11111 0.00000 -0.00002 0.00000 -0.00002 -3.11112 D108 0.00485 0.00000 0.00001 0.00000 0.00001 0.00486 D109 -3.13944 -0.00000 -0.00003 0.00000 -0.00002 -3.13946 D110 -0.00045 -0.00000 -0.00002 0.00000 -0.00002 -0.00046 D111 0.01230 -0.00000 -0.00003 0.00000 -0.00003 0.01227 D112 -3.13189 -0.00000 -0.00002 -0.00000 -0.00002 -3.13192 D113 -3.13800 0.00000 0.00002 -0.00000 0.00002 -3.13798 D114 -0.00497 0.00000 0.00003 -0.00000 0.00003 -0.00494 D115 0.00620 0.00000 0.00001 0.00000 0.00001 0.00621 D116 3.13922 0.00000 0.00003 0.00000 0.00003 3.13925 D117 -0.00628 0.00000 0.00001 -0.00000 0.00001 -0.00627 D118 3.12993 -0.00000 0.00000 -0.00000 0.00000 3.12993 D119 -3.13916 -0.00000 -0.00001 -0.00000 -0.00001 -3.13917 D120 -0.00294 -0.00000 -0.00002 -0.00000 -0.00002 -0.00296 D121 3.11708 -0.00000 0.00001 0.00000 0.00001 3.11709 D122 0.00084 -0.00000 -0.00002 -0.00000 -0.00002 0.00082 D123 -0.01927 0.00000 0.00002 0.00000 0.00002 -0.01925 D124 -3.13551 -0.00000 -0.00001 -0.00000 -0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.173299D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904992 8.064268 6.675681 2 9 0 -1.752095 11.004194 3.035838 3 9 0 2.296325 9.258790 -0.100025 4 8 0 1.182301 8.323120 4.443771 5 7 0 1.088857 11.261557 5.002161 6 7 0 2.345362 11.047043 5.440365 7 7 0 2.230164 12.965983 4.247774 8 7 0 -0.469175 7.321267 6.504809 9 7 0 3.560765 4.031829 12.060166 10 6 0 2.985803 12.095780 4.963127 11 6 0 1.043356 12.403348 4.290508 12 6 0 0.041194 10.303150 5.229381 13 6 0 0.060699 9.131449 4.219257 14 6 0 -1.251238 8.299379 4.378400 15 6 0 -1.236350 7.070967 3.468125 16 6 0 -1.416646 7.872526 5.805721 17 6 0 -2.172757 7.350944 8.051047 18 6 0 -0.872581 7.022503 7.785898 19 6 0 2.813044 4.542550 11.337318 20 6 0 0.073910 6.393686 8.712178 21 6 0 -0.174333 6.353355 10.086977 22 6 0 0.717565 5.746462 10.949453 23 6 0 1.888252 5.170098 10.448207 24 6 0 2.150176 5.213544 9.076933 25 6 0 1.249486 5.820068 8.221389 26 6 0 0.169079 9.642184 2.794992 27 6 0 1.207097 9.217005 1.972984 28 6 0 1.289295 9.684020 0.674071 29 6 0 0.369483 10.570369 0.144967 30 6 0 -0.666694 11.007038 0.957901 31 6 0 -0.744669 10.537901 2.253320 32 1 0 4.037218 12.242248 5.144366 33 1 0 0.133752 12.770098 3.844082 34 1 0 1.064423 7.914952 5.314802 35 1 0 -2.087822 8.945193 4.109629 36 1 0 -2.732566 7.191877 8.956077 37 1 0 -1.064012 6.817239 10.490101 38 1 0 0.522198 5.721198 12.011695 39 1 0 3.056715 4.769612 8.691751 40 1 0 1.444414 5.849639 7.159615 41 1 0 1.945722 8.532853 2.358661 42 1 0 0.472470 10.911529 -0.874156 43 1 0 -1.409208 11.707125 0.604447 44 1 0 -0.911009 10.826167 5.183054 45 1 0 0.174119 9.901061 6.231358 46 1 0 -0.369839 6.454991 3.699089 47 1 0 -2.138606 6.477985 3.608780 48 1 0 -1.178014 7.372869 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625008 5.410155 0.000000 4 O 4.664160 4.216766 4.771018 0.000000 5 N 5.382765 3.464632 5.612607 2.992481 0.000000 6 N 6.163536 4.751078 5.822042 3.125007 1.347903 7 N 7.502758 4.601717 5.714107 4.763677 2.185578 8 N 2.552342 5.219539 7.417939 2.824705 4.495697 9 N 9.330555 12.580893 13.296247 9.059898 10.401670 10 C 7.340803 5.230074 5.844604 4.213706 2.072644 11 C 6.332939 3.368438 5.543912 4.085469 1.346183 12 C 3.972957 2.918729 5.880380 2.416574 1.437975 13 C 3.996025 2.862494 4.865227 1.400641 2.491468 14 C 2.840366 3.060940 5.793269 2.434533 3.826176 15 C 3.749590 3.990381 5.477048 2.893034 5.031988 16 C 1.734580 4.194296 7.112364 2.968580 4.290546 17 C 1.713660 6.218964 9.489602 5.021352 5.935210 18 C 2.539399 6.260230 8.788102 4.133275 5.437463 19 C 8.174918 11.467690 12.382356 8.029510 9.394258 20 C 3.976433 7.537368 9.529055 4.813579 6.204072 21 C 4.692617 8.592915 10.877532 6.129127 7.179237 22 C 6.063025 9.816734 11.701277 7.012777 8.119384 23 C 6.751545 10.110985 11.320297 6.818590 8.210013 24 C 6.280713 9.233319 10.030051 5.663253 7.369438 25 C 4.968433 7.923042 9.064580 4.532127 6.324478 26 C 5.196102 2.367273 3.612934 2.342013 2.887899 27 C 6.352435 3.616700 2.342121 2.627629 3.656513 28 C 7.498997 4.070731 1.339461 4.009257 4.610983 29 C 7.723532 3.611984 2.343712 4.918386 4.958586 30 C 6.809029 2.344338 3.599314 4.772158 4.416195 31 C 5.508460 1.358186 4.052408 3.662860 3.382547 32 H 8.245891 6.284490 6.279759 4.899076 3.110435 33 H 6.276683 2.707045 5.706312 4.608113 2.128162 34 H 4.198873 4.761288 5.713478 0.969119 3.361265 35 H 2.833446 2.346322 6.086072 3.345494 4.031556 36 H 2.447653 7.109453 10.562901 6.080033 6.840981 37 H 4.415211 8.577300 11.375579 6.623571 7.382702 38 H 6.760818 10.660603 12.741893 8.029894 8.952666 39 H 7.103608 9.694535 9.900820 5.846895 7.722104 40 H 4.904702 7.334347 8.065385 3.682746 5.836941 41 H 6.510427 4.498883 2.587478 2.230355 3.894629 42 H 8.747238 4.499481 2.580169 5.956850 5.918915 43 H 7.236550 2.554084 4.496843 5.736533 5.077278 44 H 3.719138 2.312933 6.376095 3.345703 2.054690 45 H 3.612776 3.890829 6.708404 2.588783 2.049054 46 H 4.228105 4.800602 5.422452 2.540392 5.189303 47 H 3.536880 4.578670 6.415351 3.889750 5.936379 48 H 4.640902 3.727001 4.690205 3.248672 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651576 0.000000 9 N 9.721739 11.942491 7.610704 0.000000 10 C 1.318245 1.356456 6.091767 10.757596 0.000000 11 C 2.203850 1.314115 5.746166 11.695610 2.078489 12 C 2.430449 3.584107 3.283111 9.918492 3.457620 13 C 3.221847 4.405797 2.963321 9.986814 4.230466 14 C 4.648975 5.823609 2.467780 10.018827 5.719011 15 C 5.703295 6.883007 3.142078 10.299119 6.731297 16 C 4.935965 6.455210 1.300120 8.868126 6.158522 17 C 6.394546 8.085745 2.300853 7.743567 7.658946 18 C 5.661591 7.580917 1.375931 6.846025 6.970890 19 C 8.792111 11.025226 6.468955 1.158634 9.884911 20 C 6.125193 8.232583 2.455164 5.380107 7.419460 21 C 7.068987 9.143563 3.722326 4.820158 8.319600 22 C 7.816389 9.966039 4.862430 3.501062 9.016366 23 C 7.734721 9.966850 5.073005 2.586768 8.902572 24 C 6.876950 9.133865 4.233122 3.505124 8.061442 25 C 6.021321 8.235014 2.855528 4.824523 7.281184 26 C 3.702410 4.172085 4.422303 11.350026 4.319129 27 C 4.082575 4.502907 5.190486 11.583481 4.515761 28 C 5.068596 4.942456 6.532406 12.913172 5.204875 29 C 5.672085 5.102365 7.190799 13.960973 5.690929 30 C 5.400607 4.801303 6.662740 13.776256 5.528826 31 C 4.468196 4.327016 5.338332 12.531559 4.866874 32 H 2.092487 2.143155 6.809877 10.745524 1.076928 33 H 3.226184 2.143895 6.093664 12.474206 3.137062 34 H 3.386232 5.292487 2.029901 8.173757 4.614618 35 H 5.083479 5.901766 3.315726 10.920564 6.032937 36 H 7.280652 8.951934 3.338922 7.695927 8.525941 37 H 7.417203 9.360838 4.060841 5.622471 8.649360 38 H 8.652799 10.755581 5.819694 3.476954 9.817686 39 H 7.105187 9.360161 4.870889 3.484912 8.220731 40 H 5.548021 7.729074 2.501257 5.639041 6.798141 41 H 3.997220 4.827246 4.948758 10.816043 4.534254 42 H 6.587811 5.791756 8.259890 14.972125 6.464763 43 H 6.157808 5.301281 7.411725 14.657568 6.202036 44 H 3.273981 3.914145 3.771813 10.651500 4.104318 45 H 2.579389 4.189950 2.672814 8.938247 3.785601 46 H 5.611711 7.032360 2.938089 9.551386 6.684057 47 H 6.658601 7.847840 3.447479 10.482959 7.723564 48 H 5.917153 6.798902 4.142317 11.246149 6.789024 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702707 2.531729 1.561680 0.000000 15 C 5.857274 3.896299 2.547964 1.528992 0.000000 16 C 5.373624 2.892300 2.506851 1.498936 2.477773 17 C 7.071904 4.645309 4.779240 3.903468 4.685981 18 C 6.696422 4.258334 4.247304 3.658530 4.333341 19 C 10.704274 8.841638 8.905066 8.891496 9.204058 20 C 7.523765 5.235920 5.261356 4.916230 5.447531 21 C 8.466655 6.264469 6.496398 6.126547 6.741813 22 C 9.421350 7.344393 7.562086 7.319311 7.844894 23 C 9.536824 7.549569 7.604740 7.516073 7.880228 24 C 8.707939 6.719788 6.581255 6.570252 6.810089 25 C 7.670326 5.523595 5.328745 5.212405 5.507962 26 C 3.259594 2.525764 1.516947 2.515474 3.006575 27 C 3.943414 3.625350 2.523349 3.559701 3.579295 28 C 4.531429 4.763605 3.792509 4.700382 4.584067 29 C 4.582512 5.102004 4.331937 5.070117 5.086049 30 C 3.997526 4.386582 3.831889 4.401468 4.703019 31 C 3.290450 3.087010 2.547868 3.127868 3.706364 32 H 3.117409 4.442470 5.132797 6.640835 7.573800 33 H 1.077581 2.830804 3.658670 4.710735 5.873553 34 H 4.603838 2.599574 1.920298 2.527235 3.068563 35 H 4.668601 2.762354 2.159363 1.090498 2.156213 36 H 7.948872 5.591246 5.831101 4.937208 5.689544 37 H 8.607007 6.406889 6.778202 6.291636 7.028672 38 H 10.224454 8.199112 8.518502 8.249805 8.826492 39 H 9.038722 7.190370 6.928560 7.044339 7.142332 40 H 7.165454 5.052583 4.618512 4.582895 4.722842 41 H 4.418940 3.873269 2.715409 3.788722 3.673364 42 H 5.406032 6.148925 5.411201 6.114232 6.043623 43 H 4.481834 5.046268 4.675637 5.087279 5.452017 44 H 2.665273 1.087374 2.178346 2.673553 4.141058 45 H 3.283888 1.087797 2.157248 2.833811 4.199323 46 H 6.142462 4.161618 2.760319 2.154088 1.087939 47 H 6.760145 4.691457 3.500070 2.167305 1.088796 48 H 5.807269 4.235994 2.801831 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222532 1.366979 0.000000 19 C 7.718652 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221483 0.000000 21 C 4.709604 3.022232 2.496051 3.710363 1.397613 22 C 5.960955 4.396485 3.763632 2.447626 2.416317 23 C 6.306992 5.195600 4.259283 1.428137 2.793349 24 C 5.522068 4.930382 3.751822 2.449279 2.415918 25 C 4.142016 3.752911 2.477634 3.712921 1.397101 26 C 3.835453 6.193552 5.732097 10.294084 6.750918 27 C 4.835444 7.200586 6.552165 10.588689 7.394050 28 C 6.077620 8.476368 7.895282 11.935719 8.770099 29 C 6.520180 8.906951 8.515510 12.945050 9.535678 30 C 5.821421 8.120835 7.908252 12.713398 9.053194 31 C 4.491695 6.768291 6.556204 11.450790 7.717606 32 H 7.019722 8.422436 7.637379 9.956737 7.914718 33 H 5.498907 7.237801 7.041695 11.446386 8.022504 34 H 2.529526 4.276034 3.264164 7.120497 3.851952 35 H 2.116085 4.252484 4.323020 9.779634 5.689177 36 H 3.481332 1.075997 2.203985 6.591133 2.927952 37 H 4.814706 2.731875 2.718729 4.574226 2.152968 38 H 6.848463 5.060196 4.636395 2.663075 3.397059 39 H 6.161835 5.866954 4.619032 2.666451 3.396345 40 H 3.756430 4.016527 2.671388 4.586375 2.141197 41 H 4.860429 7.124748 6.299119 9.863623 6.960381 42 H 7.577932 9.966656 9.588025 13.970049 10.605072 43 H 6.462000 8.660898 8.591093 13.577668 9.806507 44 H 3.060617 4.679163 4.609135 9.551302 5.750797 45 H 2.612786 3.914356 3.434861 7.858014 4.297230 46 H 2.746472 4.795079 4.156541 8.492981 5.033065 47 H 2.700467 4.527357 4.398595 9.380568 5.563004 48 H 3.426835 5.714418 5.382089 10.167987 6.486011 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006708 9.053879 9.029220 7.937278 6.724704 27 C 8.714684 9.636456 9.416519 8.208726 7.112210 28 C 10.091498 11.018835 10.782763 9.556902 8.479017 29 C 10.813071 11.837574 11.731425 10.566289 9.411076 30 C 10.258616 11.376332 11.430815 10.364266 9.128782 31 C 8.899544 10.035873 10.144050 9.126368 7.864633 32 H 8.766164 9.322787 9.097476 8.272163 7.647478 33 H 8.957859 10.007927 10.220212 9.410112 8.289065 34 H 5.171726 6.047475 5.879181 4.757110 3.587623 35 H 6.790268 8.055139 8.380816 7.520634 6.149032 36 H 2.920035 4.238653 5.259848 5.269685 4.275320 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860289 3.387271 2.139819 1.079924 41 H 8.304921 9.114497 8.760832 7.496319 6.497348 42 H 11.888723 12.904871 12.773581 11.589042 10.452543 43 H 10.959294 12.127316 12.268071 11.252502 9.987186 44 H 6.678113 7.855381 8.218808 7.485631 6.241814 45 H 5.251041 6.310027 6.565217 5.828800 4.665955 46 H 6.391687 7.365612 7.231910 6.067361 4.845259 47 H 6.770593 7.910646 8.043875 7.063509 5.760919 48 H 7.795464 8.883871 8.868112 7.746105 6.474150 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219425 5.217216 5.837735 6.421950 6.417088 33 H 3.299346 4.156627 4.572541 4.310200 3.475504 34 H 3.183460 3.589351 4.971575 5.853322 5.616079 35 H 2.703270 3.936448 4.873792 4.939442 4.025444 36 H 7.237577 8.269563 9.538227 9.933407 9.099126 37 H 8.289483 9.135539 10.493376 11.097868 10.419938 38 H 10.022297 10.652017 12.034705 12.820180 12.310155 39 H 8.176318 8.266935 9.568614 10.673215 10.610452 40 H 5.921133 6.188425 7.535836 8.523266 8.337673 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399037 3.862466 3.373383 2.160341 1.079989 44 H 2.875978 4.168972 5.145558 5.204557 4.236074 45 H 3.446108 4.434944 5.672228 6.126198 5.453393 46 H 3.356490 3.618685 4.725472 5.487688 5.321970 47 H 3.999977 4.622963 5.535493 5.919132 5.450322 48 H 2.664985 3.048431 3.806704 4.220471 3.951942 31 32 33 34 35 31 C 0.000000 32 H 5.842037 0.000000 33 H 2.878342 4.148062 0.000000 34 H 4.418750 5.252814 5.157675 0.000000 35 H 2.790459 7.032593 4.431231 3.528524 0.000000 36 H 7.750778 9.266356 8.091034 5.310259 5.194023 37 H 9.043775 9.166795 9.002263 5.702537 6.803440 38 H 10.955887 10.101468 10.795730 7.067881 8.924628 39 H 9.443361 8.329803 9.800581 5.026547 8.055903 40 H 7.130471 7.186745 7.784816 2.795218 5.600139 41 H 3.357011 5.088627 4.841897 3.145991 4.416491 42 H 3.376704 7.120453 5.082399 6.901672 5.937987 43 H 2.127787 7.110610 3.742442 6.533518 4.513877 44 H 2.948578 5.147012 2.581325 3.520633 2.464791 45 H 4.132133 4.646100 3.732572 2.361640 3.245272 46 H 4.347516 7.416422 6.336813 2.607512 3.053050 47 H 4.501472 8.586359 6.694003 3.903175 2.518044 48 H 3.199113 7.636121 5.733035 3.698593 2.478220 36 37 38 39 40 36 H 0.000000 37 H 2.297315 0.000000 38 H 4.700339 2.456138 0.000000 39 H 6.281163 4.940367 4.283844 0.000000 40 H 4.740891 4.280256 4.940613 2.472532 0.000000 41 H 8.198201 8.838673 10.154452 7.450122 5.522690 42 H 10.988246 12.176630 13.891982 11.657960 9.545097 43 H 9.585847 11.034323 13.026394 11.553269 9.242484 44 H 5.546335 6.652793 8.645526 8.045846 5.849841 45 H 4.817944 5.401834 7.141758 6.379237 4.346186 46 H 5.810457 6.836003 8.392473 6.285574 3.953885 47 H 5.427340 6.972978 8.846558 7.466357 5.083432 48 H 6.717031 8.086101 9.876447 7.999725 5.623539 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213783 4.689129 0.000000 45 H 4.473070 7.183202 6.118081 1.769820 0.000000 46 H 3.387636 6.440868 6.184011 4.647816 4.310878 47 H 4.739938 6.824276 6.074697 4.784561 4.893267 48 H 3.332799 5.111116 4.706346 4.428250 4.766196 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704339 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113093982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715068235 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000028 0.000013 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000476 -0.000001478 -0.000001410 2 9 0.000000024 -0.000000653 -0.000000294 3 9 0.000002552 0.000001789 0.000001074 4 8 0.000000639 0.000000311 0.000000360 5 7 -0.000001486 0.000000046 0.000000868 6 7 -0.000000694 0.000000953 0.000001641 7 7 -0.000001176 0.000000700 0.000001656 8 7 0.000000046 -0.000000576 -0.000001023 9 7 -0.000001284 0.000000540 0.000000964 10 6 -0.000001546 0.000001697 0.000001467 11 6 -0.000000722 0.000001239 0.000000993 12 6 -0.000000988 -0.000000510 -0.000000046 13 6 0.000000233 -0.000000338 0.000000379 14 6 0.000000640 0.000000118 -0.000000769 15 6 0.000001536 -0.000000571 -0.000001189 16 6 0.000000635 -0.000001578 0.000000004 17 6 -0.000001319 -0.000001747 -0.000001168 18 6 -0.000000324 -0.000000240 -0.000001728 19 6 -0.000001093 0.000000245 0.000000389 20 6 -0.000000514 -0.000000767 -0.000000083 21 6 -0.000001469 -0.000000880 -0.000000344 22 6 -0.000001425 -0.000000583 -0.000000103 23 6 -0.000000932 -0.000000028 0.000000306 24 6 -0.000000183 0.000000161 0.000000349 25 6 0.000000122 -0.000000017 -0.000000207 26 6 0.000000755 0.000000900 0.000000488 27 6 0.000001721 0.000000548 0.000000210 28 6 0.000001855 0.000001039 0.000000467 29 6 0.000001799 0.000000926 0.000000134 30 6 0.000000953 0.000000414 -0.000000284 31 6 0.000000454 -0.000000150 -0.000000494 32 1 -0.000002069 0.000001595 0.000002309 33 1 -0.000001017 0.000000031 0.000000641 34 1 0.000000204 0.000000475 0.000000245 35 1 0.000000697 -0.000000871 -0.000001370 36 1 -0.000001091 -0.000001892 -0.000001718 37 1 -0.000001670 -0.000001462 -0.000001095 38 1 -0.000002001 -0.000000936 -0.000000561 39 1 -0.000000143 0.000000890 0.000000858 40 1 0.000000257 0.000000211 0.000000365 41 1 0.000001372 0.000001310 0.000000711 42 1 0.000002002 0.000000915 0.000000648 43 1 0.000001144 -0.000000278 -0.000000191 44 1 -0.000000791 -0.000000480 -0.000000241 45 1 -0.000000995 0.000000020 -0.000000154 46 1 0.000001675 0.000000017 -0.000000733 47 1 0.000002101 -0.000000749 -0.000001571 48 1 0.000001993 -0.000000309 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000001027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000162 Search for a local minimum. Step number 175 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 DE= -2.12D-09 DEPred=-2.17D-09 R= 9.76D-01 Trust test= 9.76D-01 RLast= 4.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00214 0.00336 0.00391 0.00539 0.00647 Eigenvalues --- 0.00755 0.00806 0.01188 0.01399 0.01516 Eigenvalues --- 0.01576 0.01759 0.01830 0.01914 0.02016 Eigenvalues --- 0.02094 0.02115 0.02131 0.02162 0.02187 Eigenvalues --- 0.02211 0.02216 0.02264 0.02316 0.02328 Eigenvalues --- 0.02360 0.02373 0.02421 0.02662 0.02736 Eigenvalues --- 0.03017 0.03531 0.04124 0.04313 0.04636 Eigenvalues --- 0.04658 0.05025 0.05281 0.05490 0.05532 Eigenvalues --- 0.05624 0.05709 0.06147 0.06562 0.06961 Eigenvalues --- 0.08076 0.08338 0.08801 0.09410 0.11012 Eigenvalues --- 0.12387 0.13230 0.13604 0.13917 0.14254 Eigenvalues --- 0.14656 0.14956 0.15172 0.15381 0.15451 Eigenvalues --- 0.15651 0.15856 0.15958 0.16395 0.17294 Eigenvalues --- 0.18195 0.18602 0.19375 0.20195 0.20269 Eigenvalues --- 0.21227 0.21484 0.22037 0.22053 0.22220 Eigenvalues --- 0.22711 0.23246 0.23606 0.23792 0.24218 Eigenvalues --- 0.24611 0.25193 0.25675 0.26611 0.28196 Eigenvalues --- 0.28412 0.29198 0.29978 0.30231 0.31889 Eigenvalues --- 0.32919 0.34510 0.35247 0.36004 0.36828 Eigenvalues --- 0.37041 0.37599 0.38681 0.39424 0.41128 Eigenvalues --- 0.41876 0.43101 0.43783 0.44456 0.45610 Eigenvalues --- 0.45852 0.45948 0.46295 0.46651 0.47462 Eigenvalues --- 0.48033 0.48363 0.48714 0.49196 0.49619 Eigenvalues --- 0.50030 0.50140 0.50353 0.51423 0.52395 Eigenvalues --- 0.52803 0.53414 0.54395 0.56762 0.56974 Eigenvalues --- 0.58660 0.59995 0.60329 0.61721 0.62185 Eigenvalues --- 0.63083 0.64013 0.64360 0.65932 0.66967 Eigenvalues --- 0.72259 0.75491 1.32394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.84207821D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98156 0.01844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 -0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 0.00000 -0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 -0.00000 -0.00000 -0.00000 2.07659 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 -0.00000 -0.00000 0.00000 0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14250 0.00000 -0.00000 0.00000 0.00000 3.14250 D1 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D2 3.13546 -0.00000 -0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14842 0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95340 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-0.01094 0.00000 -0.00000 0.00000 0.00000 -0.01094 D80 3.11003 0.00000 -0.00000 0.00000 0.00000 3.11004 D81 -3.13320 -0.00000 -0.00000 -0.00000 -0.00000 -3.13320 D82 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 D83 0.00780 -0.00000 -0.00000 -0.00000 -0.00000 0.00780 D84 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D87 -3.11500 -0.00000 0.00000 -0.00000 -0.00000 -3.11500 D88 0.01678 0.00000 0.00000 -0.00000 -0.00000 0.01678 D89 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D90 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D91 0.00901 -0.00000 -0.00000 -0.00000 -0.00000 0.00900 D92 -3.12998 -0.00000 -0.00000 -0.00000 -0.00000 -3.12998 D93 3.13923 0.00000 -0.00000 0.00000 0.00000 3.13923 D94 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D95 -0.00498 0.00000 -0.00000 0.00000 0.00000 -0.00497 D96 3.13901 0.00000 -0.00000 0.00000 0.00000 3.13901 D97 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00007 D98 -3.13378 0.00000 -0.00000 0.00000 0.00000 -3.13378 D99 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D100 0.00540 0.00000 -0.00000 0.00000 0.00000 0.00540 D101 3.13456 0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 -0.00000 -0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 0.00000 -0.00000 0.00000 0.00000 -0.00496 D104 3.12659 0.00000 -0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 -0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 -0.00000 -0.00000 -0.00000 -0.00000 0.00486 D109 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13798 D114 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 -0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 -0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 -0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 -0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 -0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.933314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904994 8.064265 6.675681 2 9 0 -1.752089 11.004195 3.035848 3 9 0 2.296322 9.258792 -0.100029 4 8 0 1.182300 8.323110 4.443769 5 7 0 1.088866 11.261554 5.002157 6 7 0 2.345376 11.047036 5.440346 7 7 0 2.230170 12.965979 4.247760 8 7 0 -0.469175 7.321268 6.504810 9 7 0 3.560768 4.031848 12.060177 10 6 0 2.985813 12.095773 4.963102 11 6 0 1.043360 12.403348 4.290507 12 6 0 0.041204 10.303147 5.229383 13 6 0 0.060702 9.131445 4.219258 14 6 0 -1.251239 8.299383 4.378403 15 6 0 -1.236359 7.070973 3.468124 16 6 0 -1.416646 7.872527 5.805723 17 6 0 -2.172761 7.350936 8.051046 18 6 0 -0.872584 7.022500 7.785898 19 6 0 2.813045 4.542562 11.337325 20 6 0 0.073907 6.393683 8.712180 21 6 0 -0.174353 6.353326 10.086975 22 6 0 0.717547 5.746437 10.949452 23 6 0 1.888251 5.170104 10.448212 24 6 0 2.150190 5.213574 9.076941 25 6 0 1.249498 5.820093 8.221396 26 6 0 0.169081 9.642183 2.794994 27 6 0 1.207096 9.217002 1.972982 28 6 0 1.289292 9.684020 0.674069 29 6 0 0.369480 10.570372 0.144970 30 6 0 -0.666695 11.007040 0.957907 31 6 0 -0.744668 10.537901 2.253325 32 1 0 4.037230 12.242237 5.144330 33 1 0 0.133752 12.770101 3.844092 34 1 0 1.064421 7.914945 5.314801 35 1 0 -2.087818 8.945202 4.109634 36 1 0 -2.732571 7.191868 8.956075 37 1 0 -1.064046 6.817186 10.490095 38 1 0 0.522167 5.721153 12.011691 39 1 0 3.056741 4.769664 8.691763 40 1 0 1.444437 5.849681 7.159624 41 1 0 1.945721 8.532849 2.358656 42 1 0 0.472465 10.911533 -0.874152 43 1 0 -1.409209 11.707128 0.604457 44 1 0 -0.910999 10.826165 5.183061 45 1 0 0.174134 9.901058 6.231359 46 1 0 -0.369847 6.454996 3.699079 47 1 0 -2.138614 6.477991 3.608785 48 1 0 -1.178031 7.372877 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818793 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664162 4.216764 4.771021 0.000000 5 N 5.382774 3.464626 5.612602 2.992487 0.000000 6 N 6.163551 4.751070 5.822025 3.125010 1.347904 7 N 7.502767 4.601708 5.714095 4.763684 2.185579 8 N 2.552343 5.219533 7.417943 2.824704 4.495700 9 N 9.330555 12.580882 13.296254 9.059895 10.401663 10 C 7.340817 5.230064 5.844583 4.213710 2.072645 11 C 6.332945 3.368432 5.543911 4.085479 1.346184 12 C 3.972965 2.918726 5.880379 2.416575 1.437975 13 C 3.996028 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793272 2.434532 3.826175 15 C 3.749586 3.990373 5.477052 2.893033 5.031987 16 C 1.734580 4.194291 7.112367 2.968580 4.290550 17 C 1.713660 6.218961 9.489606 5.021355 5.935222 18 C 2.539399 6.260224 8.788106 4.133275 5.437470 19 C 8.174918 11.467679 12.382362 8.029507 9.394253 20 C 3.976433 7.537362 9.529061 4.813581 6.204078 21 C 4.692615 8.592917 10.877546 6.129138 7.179261 22 C 6.063023 9.816733 11.701290 7.012785 8.119403 23 C 6.751544 10.110976 11.320303 6.818588 8.210012 24 C 6.280714 9.233303 10.030051 5.663242 7.369419 25 C 4.968435 7.923026 9.064579 4.532116 6.324460 26 C 5.196104 2.367273 3.612935 2.342014 2.887895 27 C 6.352438 3.616700 2.342122 2.627631 3.656511 28 C 7.498999 4.070732 1.339461 4.009259 4.610979 29 C 7.723532 3.611985 2.343712 4.918387 4.958580 30 C 6.809027 2.344339 3.599315 4.772158 4.416189 31 C 5.508459 1.358186 4.052408 3.662861 3.382543 32 H 8.245906 6.284478 6.279730 4.899078 3.110435 33 H 6.276684 2.707042 5.706320 4.608122 2.128161 34 H 4.198875 4.761284 5.713483 0.969119 3.361270 35 H 2.833448 2.346313 6.086073 3.345492 4.031551 36 H 2.447653 7.109450 10.562905 6.080036 6.840994 37 H 4.415206 8.577310 11.375598 6.623589 7.382743 38 H 6.760814 10.660607 12.741910 8.029907 8.952696 39 H 7.103609 9.694514 9.900813 5.846876 7.722070 40 H 4.904705 7.334325 8.065376 3.682721 5.836905 41 H 6.510431 4.498882 2.587479 2.230358 3.894628 42 H 8.747237 4.499481 2.580169 5.956852 5.918909 43 H 7.236545 2.554084 4.496844 5.736533 5.077271 44 H 3.719143 2.312932 6.376096 3.345704 2.054689 45 H 3.612791 3.890827 6.708402 2.588783 2.049054 46 H 4.228106 4.800592 5.422448 2.540389 5.189302 47 H 3.536871 4.578666 6.415357 3.889747 5.936378 48 H 4.640896 3.726992 4.690214 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789169 6.651579 0.000000 9 N 9.721739 11.942489 7.610704 0.000000 10 C 1.318245 1.356455 6.091774 10.757599 0.000000 11 C 2.203850 1.314115 5.746168 11.695603 2.078488 12 C 2.430450 3.584108 3.283109 9.918481 3.457620 13 C 3.221844 4.405798 2.963319 9.986809 4.230463 14 C 4.648974 5.823606 2.467781 10.018828 5.719009 15 C 5.703294 6.883004 3.142082 10.299130 6.731293 16 C 4.935973 6.455213 1.300119 8.868125 6.158528 17 C 6.394566 8.085758 2.300854 7.743567 7.658966 18 C 5.661606 7.580927 1.375931 6.846025 6.970904 19 C 8.792113 11.025227 6.468954 1.158634 9.884916 20 C 6.125208 8.232593 2.455164 5.380106 7.419475 21 C 7.069025 9.143595 3.722329 4.820157 8.319641 22 C 7.816420 9.966067 4.862431 3.501061 9.016401 23 C 7.734728 9.966854 5.073005 2.586768 8.902582 24 C 6.876933 9.133848 4.233120 3.505125 8.061427 25 C 6.021306 8.234997 2.855526 4.824523 7.281169 26 C 3.702399 4.172078 4.422303 11.350023 4.319117 27 C 4.082563 4.502901 5.190488 11.583483 4.515747 28 C 5.068581 4.942446 6.532408 12.913175 5.204857 29 C 5.672070 5.102351 7.190799 13.960973 5.690909 30 C 5.400595 4.801291 6.662737 13.776252 5.528810 31 C 4.468186 4.327007 5.338329 12.531554 4.866862 32 H 2.092486 2.143154 6.809885 10.745531 1.076928 33 H 3.226183 2.143895 6.093663 12.474195 3.137061 34 H 3.386238 5.292494 2.029900 8.173756 4.614625 35 H 5.083475 5.901758 3.315726 10.920563 6.032930 36 H 7.280675 8.951949 3.338923 7.695926 8.525963 37 H 7.417261 9.360890 4.060845 5.622469 8.649421 38 H 8.652844 10.755622 5.819696 3.476952 9.817736 39 H 7.105150 9.360126 4.870886 3.484914 8.220694 40 H 5.547982 7.729037 2.501252 5.639042 6.798103 41 H 3.997209 4.827243 4.948762 10.816048 4.534243 42 H 6.587795 5.791741 8.259890 14.972126 6.464741 43 H 6.157796 5.301268 7.411721 14.657561 6.202020 44 H 3.273982 3.914145 3.771808 10.651486 4.104318 45 H 2.579391 4.189951 2.672815 8.938234 3.785603 46 H 5.611709 7.032357 2.938098 9.551404 6.684054 47 H 6.658600 7.847837 3.447478 10.482967 7.723561 48 H 5.917152 6.798899 4.142322 11.246163 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498936 2.477774 17 C 7.071913 4.645317 4.779243 3.903468 4.685979 18 C 6.696427 4.258336 4.247304 3.658529 4.333343 19 C 10.704269 8.841629 8.905061 8.891496 9.204067 20 C 7.523769 5.235920 5.261356 4.916231 5.447535 21 C 8.466678 6.264483 6.496406 6.126550 6.741814 22 C 9.421367 7.344402 7.562092 7.319313 7.844897 23 C 9.536823 7.549562 7.604737 7.516074 7.880236 24 C 8.707921 6.719768 6.581243 6.570251 6.810101 25 C 7.670308 5.523576 5.328733 5.212404 5.507974 26 C 3.259594 2.525762 1.516947 2.515473 3.006574 27 C 3.943416 3.625349 2.523350 3.559702 3.579296 28 C 4.531429 4.763604 3.792511 4.700383 4.584067 29 C 4.582510 5.102002 4.331937 5.070115 5.086046 30 C 3.997522 4.386580 3.831889 4.401464 4.703013 31 C 3.290447 3.087008 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132792 6.640831 7.573795 33 H 1.077581 2.830805 3.658674 4.710733 5.873552 34 H 4.603845 2.599573 1.920297 2.527235 3.068565 35 H 4.668594 2.762351 2.159362 1.090497 2.156212 36 H 7.948881 5.591254 5.831104 4.937208 5.689541 37 H 8.607047 6.406918 6.778218 6.291639 7.028668 38 H 10.224483 8.199128 8.518512 8.249808 8.826492 39 H 9.038689 7.190339 6.928542 7.044337 7.142348 40 H 7.165420 5.052549 4.618490 4.582892 4.722859 41 H 4.418944 3.873269 2.715411 3.788724 3.673368 42 H 5.406028 6.148923 5.411200 6.114230 6.043620 43 H 4.481828 5.046266 4.675635 5.087273 5.452008 44 H 2.665273 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142462 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807269 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022229 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195600 4.259283 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752913 2.477635 3.712921 1.397101 26 C 3.835454 6.193555 5.732097 10.294081 6.750919 27 C 4.835446 7.200590 6.552168 10.588691 7.394054 28 C 6.077622 8.476371 7.895284 11.935721 8.770103 29 C 6.520180 8.906952 8.515510 12.945050 9.535679 30 C 5.821419 8.120834 7.908250 12.713394 9.053193 31 C 4.491693 6.768291 6.556201 11.450784 7.717604 32 H 7.019728 8.422459 7.637396 9.956746 7.914737 33 H 5.498905 7.237804 7.041694 11.446376 8.022503 34 H 2.529526 4.276037 3.264165 7.120495 3.851953 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203985 6.591133 2.927952 37 H 4.814707 2.731867 2.718729 4.574226 2.152968 38 H 6.848463 5.060192 4.636395 2.663075 3.397058 39 H 6.161832 5.866956 4.619032 2.666451 3.396345 40 H 3.756428 4.016531 2.671388 4.586375 2.141197 41 H 4.860433 7.124753 6.299123 9.863627 6.960387 42 H 7.577931 9.966656 9.588024 13.970049 10.605073 43 H 6.461996 8.660895 8.591089 13.577661 9.806503 44 H 3.060615 4.679166 4.609132 9.551289 5.750792 45 H 2.612793 3.914371 3.434867 7.858003 4.297232 46 H 2.746476 4.795083 4.156549 8.492997 5.033076 47 H 2.700464 4.527348 4.398591 9.380573 5.563003 48 H 3.426835 5.714415 5.382091 10.167999 6.486017 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006717 9.053886 9.029219 7.937269 6.724694 27 C 8.714695 9.636466 9.416521 8.208721 7.112205 28 C 10.091510 11.018845 10.782766 9.556898 8.479012 29 C 10.813079 11.837581 11.731426 10.566282 9.411070 30 C 10.258622 11.376337 11.430812 10.364256 9.128772 31 C 8.899550 10.035877 10.144046 9.126357 7.864622 32 H 8.766210 9.322829 9.097490 8.272149 7.647464 33 H 8.957874 10.007937 10.220206 9.410092 8.289046 34 H 5.171736 6.047482 5.879180 4.757100 3.587611 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920028 4.238648 5.259848 5.269688 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304935 9.114509 8.760837 7.496316 6.497344 42 H 11.888731 12.904879 12.773581 11.589036 10.452537 43 H 10.959298 12.127318 12.268065 11.252491 9.987175 44 H 6.678121 7.855384 8.218797 7.485610 6.241793 45 H 5.251059 6.310038 6.565209 5.828777 4.665933 46 H 6.391695 7.365622 7.231925 6.067381 4.845279 47 H 6.770584 7.910640 8.043878 7.063521 5.760930 48 H 7.795467 8.883877 8.868123 7.746120 6.474164 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219410 5.217197 5.837711 6.421925 6.417067 33 H 3.299352 4.156637 4.572549 4.310207 3.475509 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237580 8.269567 9.538230 9.933408 9.099125 37 H 8.289499 9.135557 10.493393 11.097883 10.419950 38 H 10.022308 10.652031 12.034719 12.820191 12.310164 39 H 8.176302 8.266923 9.568604 10.673203 10.610436 40 H 5.921115 6.188411 7.535824 8.523252 8.337657 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204558 4.236074 45 H 3.446106 4.434942 5.672226 6.126196 5.453392 46 H 3.356483 3.618679 4.725466 5.487678 5.321959 47 H 3.999978 4.622965 5.535496 5.919132 5.450319 48 H 2.664988 3.048438 3.806709 4.220469 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842021 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252819 5.157680 0.000000 35 H 2.790453 7.032585 4.431223 3.528522 0.000000 36 H 7.750778 9.266382 8.091036 5.310261 5.194024 37 H 9.043788 9.166864 9.002292 5.702553 6.803443 38 H 10.955895 10.101527 10.795749 7.067892 8.924630 39 H 9.443344 8.329765 9.800549 5.026530 8.055899 40 H 7.130452 7.186706 7.784783 2.795192 5.600135 41 H 3.357011 5.088610 4.841906 3.145995 4.416492 42 H 3.376704 7.120425 5.082404 6.901673 5.937982 43 H 2.127786 7.110590 3.742443 6.533516 4.513869 44 H 2.948578 5.147012 2.581323 3.520631 2.464786 45 H 4.132132 4.646102 3.732570 2.361638 3.245274 46 H 4.347506 7.416417 6.336812 2.607515 3.053049 47 H 4.501469 8.586354 6.694001 3.903173 2.518046 48 H 3.199106 7.636115 5.733035 3.698600 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297298 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198206 8.838693 10.154468 7.450112 5.522677 42 H 10.988245 12.176644 13.891993 11.657949 9.545084 43 H 9.585843 11.034333 13.026400 11.553252 9.242466 44 H 5.546339 6.652814 8.645536 8.045815 5.849809 45 H 4.817959 5.401869 7.141777 6.379202 4.346148 46 H 5.810461 6.836006 8.392481 6.285598 3.953910 47 H 5.427331 6.972960 8.846547 7.466376 5.083453 48 H 6.717027 8.086099 9.876450 7.999744 5.623556 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213783 4.689129 0.000000 45 H 4.473069 7.183199 6.118079 1.769820 0.000000 46 H 3.387633 6.440858 6.183999 4.647813 4.310882 47 H 4.739942 6.824276 6.074692 4.784558 4.893269 48 H 3.332810 5.111114 4.706337 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115336938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717311104 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000006 -0.000006 0.000009 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000441 -0.000001625 -0.000001690 2 9 0.000000066 -0.000000607 -0.000000625 3 9 0.000002427 0.000001740 0.000001072 4 8 0.000000582 0.000000542 0.000000429 5 7 -0.000000882 0.000000378 0.000000895 6 7 -0.000001142 0.000001000 0.000001336 7 7 -0.000001338 0.000001094 0.000001583 8 7 -0.000000066 -0.000000570 -0.000000570 9 7 -0.000001166 0.000000452 0.000000951 10 6 -0.000001399 0.000001136 0.000001920 11 6 -0.000001302 0.000000494 0.000000868 12 6 -0.000000634 -0.000000110 0.000000067 13 6 0.000000407 0.000000034 -0.000000022 14 6 0.000000553 -0.000000499 -0.000000790 15 6 0.000001624 -0.000000453 -0.000001027 16 6 0.000000239 -0.000000912 -0.000000830 17 6 -0.000000748 -0.000001564 -0.000001399 18 6 -0.000000353 -0.000000794 -0.000000991 19 6 -0.000001060 0.000000168 0.000000718 20 6 -0.000000574 -0.000000651 -0.000000445 21 6 -0.000001365 -0.000000852 -0.000000685 22 6 -0.000001513 -0.000000614 -0.000000137 23 6 -0.000000908 -0.000000031 0.000000150 24 6 -0.000000332 0.000000299 0.000000249 25 6 -0.000000163 0.000000007 0.000000053 26 6 0.000000824 0.000000329 0.000000087 27 6 0.000001425 0.000000888 0.000000527 28 6 0.000001845 0.000001089 0.000000685 29 6 0.000001744 0.000000824 0.000000297 30 6 0.000001054 0.000000269 -0.000000194 31 6 0.000000640 -0.000000005 -0.000000150 32 1 -0.000001577 0.000001726 0.000002373 33 1 -0.000001129 0.000000165 0.000000527 34 1 0.000000350 0.000000358 0.000000250 35 1 0.000000476 -0.000000885 -0.000001159 36 1 -0.000001165 -0.000001897 -0.000001686 37 1 -0.000001688 -0.000001373 -0.000000930 38 1 -0.000001958 -0.000000888 -0.000000284 39 1 0.000000073 0.000000731 0.000000803 40 1 0.000000349 0.000000222 0.000000229 41 1 0.000001494 0.000001206 0.000000771 42 1 0.000002026 0.000001017 0.000000404 43 1 0.000000968 -0.000000071 -0.000000366 44 1 -0.000000908 -0.000000513 -0.000000259 45 1 -0.000001033 -0.000000164 0.000000082 46 1 0.000001787 -0.000000041 -0.000000656 47 1 0.000001874 -0.000000821 -0.000001537 48 1 0.000002019 -0.000000226 -0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000043 Search for a local minimum. Step number 176 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 79 80 81 82 83 84 85 86 87 88 89 90 94 95 96 98 100 101 102 103 104 105 107 108 109 110 111 112 113 114 115 116 117 118 120 123 124 125 126 127 128 129 131 132 133 134 135 136 137 139 140 141 142 143 144 145 146 147 149 150 151 153 154 155 156 157 158 159 161 162 163 164 166 168 169 171 174 175 176 DE= 8.19D-12 DEPred=-1.93D-11 R=-4.23D-01 Trust test=-4.23D-01 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00002 0.00036 0.00061 0.00122 Eigenvalues --- 0.00244 0.00530 0.00706 0.00891 0.01264 Eigenvalues --- 0.01335 0.01409 0.01603 0.01746 0.01809 Eigenvalues --- 0.01871 0.01966 0.02051 0.02067 0.02128 Eigenvalues --- 0.02140 0.02156 0.02194 0.02206 0.02248 Eigenvalues --- 0.02290 0.02320 0.02351 0.02381 0.02578 Eigenvalues --- 0.02751 0.02876 0.03060 0.03157 0.03421 Eigenvalues --- 0.04088 0.04200 0.04960 0.05105 0.05227 Eigenvalues --- 0.05386 0.05516 0.05665 0.05756 0.06076 Eigenvalues --- 0.07350 0.07517 0.07789 0.08580 0.10477 Eigenvalues --- 0.10884 0.12049 0.12360 0.12891 0.13674 Eigenvalues --- 0.14020 0.14482 0.14653 0.14968 0.15144 Eigenvalues --- 0.15272 0.15649 0.15868 0.15931 0.16158 Eigenvalues --- 0.16920 0.17496 0.18378 0.18961 0.19204 Eigenvalues --- 0.20303 0.20656 0.21359 0.21756 0.21976 Eigenvalues --- 0.22339 0.22489 0.22696 0.23095 0.24023 Eigenvalues --- 0.24219 0.24637 0.24965 0.25242 0.25666 Eigenvalues --- 0.26478 0.27801 0.28263 0.28569 0.29107 Eigenvalues --- 0.29869 0.30864 0.33014 0.33931 0.34495 Eigenvalues --- 0.35467 0.37077 0.38367 0.38834 0.39437 Eigenvalues --- 0.40745 0.41618 0.42087 0.42347 0.44142 Eigenvalues --- 0.44461 0.45080 0.46188 0.46506 0.46956 Eigenvalues --- 0.47572 0.48076 0.48480 0.49205 0.49613 Eigenvalues --- 0.49827 0.50019 0.50897 0.52111 0.52501 Eigenvalues --- 0.53732 0.54844 0.55818 0.57201 0.58515 Eigenvalues --- 0.59265 0.60419 0.60743 0.62287 0.63213 Eigenvalues --- 0.63915 0.64476 0.66400 0.68666 0.72715 Eigenvalues --- 0.74942 0.78799 1.32007 Eigenvalue 1 is 1.02D-12 Eigenvector: D15 D16 D14 D73 D75 1 0.33816 0.32702 0.28031 -0.24183 -0.22385 D18 D74 D19 D63 D76 1 0.21717 -0.21132 0.20603 0.19544 -0.19333 Eigenvalue 2 is 1.71D-05 Eigenvector: D73 D75 D74 D15 D65 1 -0.27685 -0.25579 -0.25124 -0.24780 0.23378 D76 D67 D16 A85 D63 1 -0.23018 0.22926 -0.22611 0.18789 0.17556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.61147191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00018630 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00001 0.00001 3.27790 R2 3.23835 0.00000 0.00000 0.00001 0.00001 3.23835 R3 2.56660 0.00000 0.00000 0.00001 0.00001 2.56661 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00001 -0.00001 2.54716 R8 2.54392 0.00000 0.00000 0.00001 0.00001 2.54393 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00002 -0.00002 2.56331 R12 2.48332 0.00000 0.00000 0.00002 0.00002 2.48334 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00002 -0.00002 2.60012 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00001 -0.00001 2.03509 R17 2.03633 0.00000 0.00000 0.00001 0.00001 2.03634 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05563 R21 2.95115 0.00000 0.00000 0.00001 0.00001 2.95115 R22 2.86661 -0.00000 0.00000 -0.00001 -0.00001 2.86661 R23 2.88938 0.00000 0.00000 0.00002 0.00002 2.88939 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05703 R29 2.58322 0.00000 0.00000 -0.00001 -0.00001 2.58321 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00002 -0.00002 2.77039 R32 2.69879 0.00000 0.00000 0.00001 0.00001 2.69880 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00002 -0.00002 2.64012 R35 2.61006 0.00000 0.00000 0.00001 0.00001 2.61007 R36 2.04337 -0.00000 0.00000 0.00001 0.00001 2.04338 R37 2.64153 0.00000 0.00000 0.00001 0.00001 2.64154 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63945 R40 2.61238 -0.00000 0.00000 -0.00001 -0.00001 2.61237 R41 2.04165 -0.00000 0.00000 -0.00001 -0.00001 2.04164 R42 2.04076 -0.00000 0.00000 -0.00001 -0.00001 2.04075 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 -0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62202 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00001 0.00001 2.60775 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00001 -0.00001 1.56067 A2 1.86474 0.00000 0.00000 -0.00002 -0.00002 1.86473 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00001 0.00001 2.11968 A5 2.24492 -0.00000 0.00000 -0.00001 -0.00001 2.24491 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 0.00001 0.00001 2.01602 A10 2.11951 -0.00000 0.00000 -0.00001 -0.00001 2.11950 A11 2.14763 -0.00000 0.00000 0.00001 0.00001 2.14764 A12 1.92816 -0.00000 0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 0.00000 0.00000 0.00001 0.00001 2.13674 A14 2.21824 0.00000 0.00000 0.00001 0.00001 2.21825 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00001 -0.00001 1.88671 A17 1.87851 -0.00000 0.00000 0.00002 0.00002 1.87853 A18 1.92570 -0.00000 0.00000 0.00001 0.00001 1.92570 A19 1.89643 -0.00000 0.00000 -0.00001 -0.00001 1.89642 A20 1.90079 0.00000 0.00000 -0.00001 -0.00001 1.90078 A21 1.92038 0.00000 0.00000 0.00001 0.00001 1.92040 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 0.00001 0.00001 1.90329 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 -0.00002 -0.00002 1.91247 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00001 -0.00001 1.91927 A29 1.87950 -0.00000 0.00000 -0.00001 -0.00001 1.87949 A30 1.91685 0.00000 0.00000 0.00001 0.00001 1.91686 A31 1.91403 -0.00000 0.00000 0.00001 0.00001 1.91404 A32 1.89514 0.00000 0.00000 -0.00001 -0.00001 1.89513 A33 1.91373 -0.00000 0.00000 -0.00001 -0.00001 1.91371 A34 1.93112 0.00000 0.00000 0.00001 0.00001 1.93113 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00001 0.00001 1.89442 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89588 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 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2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09332 A61 2.08816 -0.00000 0.00000 -0.00001 -0.00001 2.08815 A62 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 0.00000 -0.00001 -0.00001 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10061 A67 2.13658 -0.00000 0.00000 -0.00001 -0.00001 2.13657 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00001 -0.00001 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 0.00000 0.00000 0.00001 0.00001 2.13702 A75 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 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-0.00296 -0.00000 0.00000 -0.00001 -0.00001 -0.00298 D121 3.11709 0.00000 0.00000 0.00001 0.00001 3.11710 D122 0.00082 -0.00000 0.00000 -0.00002 -0.00002 0.00079 D123 -0.01925 0.00000 0.00000 0.00002 0.00002 -0.01923 D124 -3.13552 0.00000 0.00000 -0.00001 -0.00001 -3.13553 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001002 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-5.761868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905097 8.063935 6.675549 2 9 0 -1.752076 11.004231 3.035979 3 9 0 2.296247 9.258919 -0.100068 4 8 0 1.182272 8.323020 4.443699 5 7 0 1.088950 11.261435 5.002216 6 7 0 2.345466 11.046830 5.440337 7 7 0 2.230324 12.965832 4.247849 8 7 0 -0.469171 7.321245 6.504765 9 7 0 3.560876 4.032378 12.060412 10 6 0 2.985936 12.095560 4.963128 11 6 0 1.043469 12.403276 4.290627 12 6 0 0.041248 10.303068 5.229412 13 6 0 0.060694 9.131400 4.219250 14 6 0 -1.251275 8.299368 4.378361 15 6 0 -1.236455 7.071010 3.467998 16 6 0 -1.416669 7.872438 5.805662 17 6 0 -2.172844 7.350598 8.050902 18 6 0 -0.872613 7.022355 7.785804 19 6 0 2.813148 4.542944 11.337457 20 6 0 0.073896 6.393631 8.712118 21 6 0 -0.174327 6.353481 10.086925 22 6 0 0.717605 5.746721 10.949473 23 6 0 1.888301 5.170323 10.448275 24 6 0 2.150180 5.213582 9.076988 25 6 0 1.249456 5.819958 8.221386 26 6 0 0.169053 9.642185 2.795005 27 6 0 1.207049 9.217025 1.972956 28 6 0 1.289242 9.684130 0.674072 29 6 0 0.369446 10.570533 0.145035 30 6 0 -0.666705 11.007181 0.958009 31 6 0 -0.744670 10.537973 2.253407 32 1 0 4.037361 12.241955 5.144337 33 1 0 0.133866 12.770088 3.844240 34 1 0 1.064390 7.914831 5.314722 35 1 0 -2.087835 8.945241 4.109654 36 1 0 -2.732695 7.191370 8.955882 37 1 0 -1.064010 6.817406 10.489999 38 1 0 0.522250 5.721588 12.011721 39 1 0 3.056714 4.769616 8.691848 40 1 0 1.444359 5.849379 7.159608 41 1 0 1.945662 8.532827 2.358577 42 1 0 0.472421 10.911745 -0.874070 43 1 0 -1.409203 11.707309 0.604613 44 1 0 -0.910927 10.826137 5.183111 45 1 0 0.174143 9.900931 6.231372 46 1 0 -0.369946 6.455005 3.698899 47 1 0 -2.138716 6.478037 3.608647 48 1 0 -1.178150 7.372984 2.423813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818845 0.000000 3 F 8.625019 5.410159 0.000000 4 O 4.664212 4.216748 4.771024 0.000000 5 N 5.382979 3.464632 5.612570 2.992480 0.000000 6 N 6.163750 4.751063 5.821953 3.124972 1.347900 7 N 7.502991 4.601741 5.714013 4.763662 2.185583 8 N 2.552351 5.219455 7.417947 2.824679 4.495608 9 N 9.330541 12.580723 13.296364 9.059894 10.401337 10 C 7.341026 5.230073 5.844499 4.213677 2.072643 11 C 6.333159 3.368463 5.543883 4.085485 1.346190 12 C 3.973157 2.918697 5.880359 2.416582 1.437973 13 C 3.996098 2.862475 4.865231 1.400640 2.491464 14 C 2.840357 3.060894 5.793270 2.434539 3.826185 15 C 3.749486 3.990329 5.477046 2.893054 5.031997 16 C 1.734588 4.194254 7.112364 2.968579 4.290565 17 C 1.713663 6.218966 9.489615 5.021387 5.935355 18 C 2.539399 6.260163 8.788110 4.133274 5.437453 19 C 8.174906 11.467521 12.382431 8.029486 9.393948 20 C 3.976422 7.537265 9.529079 4.813569 6.203968 21 C 4.692574 8.592707 10.877506 6.129066 7.179008 22 C 6.062992 9.816523 11.701282 7.012726 8.119103 23 C 6.751527 10.110834 11.320362 6.818571 8.209760 24 C 6.280704 9.233255 10.030177 5.663287 7.369294 25 C 4.968436 7.923025 9.064703 4.532191 6.324436 26 C 5.196142 2.367271 3.612934 2.342008 2.887900 27 C 6.352460 3.616703 2.342122 2.627628 3.656498 28 C 7.499016 4.070735 1.339461 4.009258 4.610948 29 C 7.723553 3.611994 2.343708 4.918385 4.958552 30 C 6.809064 2.344354 3.599310 4.772156 4.416173 31 C 5.508507 1.358191 4.052406 3.662854 3.382530 32 H 8.246101 6.284482 6.279631 4.899028 3.110425 33 H 6.276900 2.707086 5.706292 4.608136 2.128175 34 H 4.198918 4.761255 5.713493 0.969121 3.361253 35 H 2.833449 2.346263 6.086077 3.345497 4.031549 36 H 2.447654 7.109485 10.562919 6.080082 6.841190 37 H 4.415141 8.577025 11.375493 6.623474 7.382439 38 H 6.760772 10.660339 12.741869 8.029822 8.952330 39 H 7.103605 9.694522 9.901008 5.846964 7.721994 40 H 4.904726 7.334440 8.065580 3.682900 5.837038 41 H 6.510451 4.498886 2.587481 2.230362 3.894623 42 H 8.747251 4.499491 2.580165 5.956849 5.918879 43 H 7.236583 2.554099 4.496837 5.736526 5.077252 44 H 3.719387 2.312883 6.376058 3.345715 2.054682 45 H 3.612971 3.890775 6.708401 2.588803 2.049066 46 H 4.228013 4.800542 5.422423 2.540392 5.189295 47 H 3.536708 4.578632 6.415354 3.889760 5.936393 48 H 4.640800 3.726942 4.690220 3.248707 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262268 0.000000 8 N 4.789067 6.651489 0.000000 9 N 9.721376 11.942073 7.610725 0.000000 10 C 1.318244 1.356446 6.091674 10.757179 0.000000 11 C 2.203854 1.314125 5.746087 11.695248 2.078491 12 C 2.430451 3.584109 3.283035 9.918260 3.457618 13 C 3.221817 4.405790 2.963274 9.986747 4.230442 14 C 4.648966 5.823612 2.467794 10.018878 5.719002 15 C 5.703281 6.882998 3.142181 10.299381 6.731278 16 C 4.935978 6.455231 1.300120 8.868140 6.158535 17 C 6.394709 8.085911 2.300849 7.743532 7.659114 18 C 5.661594 7.580915 1.375922 6.846024 6.970891 19 C 8.791774 11.024848 6.468963 1.158636 9.884530 20 C 6.125099 8.232479 2.455157 5.380113 7.419360 21 C 7.068781 9.143322 3.722280 4.820156 8.319377 22 C 7.816116 9.965724 4.862406 3.501049 9.016064 23 C 7.734454 9.966555 5.073008 2.586776 8.902278 24 C 6.876783 9.133695 4.233151 3.505157 8.061262 25 C 6.021267 8.234963 2.855578 4.824544 7.281126 26 C 3.702376 4.172078 4.422263 11.349985 4.319102 27 C 4.082513 4.502864 5.190472 11.583516 4.515699 28 C 5.068515 4.942377 6.532398 12.913224 5.204784 29 C 5.672013 5.102295 7.190780 13.960977 5.690848 30 C 5.400557 4.801265 6.662706 13.776199 5.528774 31 C 4.468154 4.326996 5.338285 12.531474 4.866836 32 H 2.092474 2.143145 6.809770 10.745058 1.076923 33 H 3.226192 2.143911 6.093598 12.473870 3.137069 34 H 3.386200 5.292470 2.029866 8.173751 4.614592 35 H 5.083458 5.901759 3.315720 10.920564 6.032917 36 H 7.280889 8.952181 3.338919 7.695867 8.526189 37 H 7.416983 9.360568 4.060761 5.622468 8.649120 38 H 8.652480 10.755199 5.819655 3.476930 9.817328 39 H 7.105042 9.360022 4.870935 3.484956 8.220573 40 H 5.548097 7.729165 2.501360 5.639061 6.798218 41 H 3.997162 4.827207 4.948760 10.816125 4.534196 42 H 6.587737 5.791680 8.259872 14.972143 6.464678 43 H 6.157759 5.301246 7.411681 14.657475 6.201987 44 H 3.273983 3.914137 3.771761 10.651265 4.104311 45 H 2.579431 4.189972 2.672709 8.937985 3.785634 46 H 5.611678 7.032328 2.938215 9.551722 6.684017 47 H 6.658592 7.847840 3.447591 10.483268 7.723551 48 H 5.917130 6.798879 4.142403 11.246424 6.788996 11 12 13 14 15 11 C 0.000000 12 C 2.509310 0.000000 13 C 3.417033 1.547129 0.000000 14 C 4.702723 2.531741 1.561684 0.000000 15 C 5.857288 3.896319 2.547976 1.529001 0.000000 16 C 5.373648 2.892325 2.506848 1.498937 2.477788 17 C 7.072050 4.645438 4.779279 3.903462 4.685937 18 C 6.696413 4.258328 4.247286 3.658527 4.333382 19 C 10.703943 8.841418 8.904987 8.891529 9.204281 20 C 7.523662 5.235838 5.261313 4.916235 5.447629 21 C 8.466411 6.264275 6.496282 6.126500 6.741896 22 C 9.421048 7.344171 7.561976 7.319290 7.845034 23 C 9.536560 7.549384 7.604671 7.516097 7.880417 24 C 8.707798 6.719695 6.581251 6.570317 6.810294 25 C 7.670291 5.523581 5.328780 5.212483 5.508138 26 C 3.259619 2.525755 1.516944 2.515453 3.006544 27 C 3.943418 3.625340 2.523351 3.559695 3.579280 28 C 4.531405 4.763580 3.792510 4.700377 4.584055 29 C 4.582487 5.101974 4.331935 5.070106 5.086026 30 C 3.997515 4.386554 3.831887 4.401452 4.702988 31 C 3.290450 3.086981 2.547862 3.127847 3.706334 32 H 3.117408 4.442459 5.132759 6.640811 7.573765 33 H 1.077586 2.830807 3.658693 4.710757 5.873570 34 H 4.603840 2.599572 1.920288 2.527241 3.068601 35 H 4.668600 2.762344 2.159362 1.090499 2.156226 36 H 7.949087 5.591422 5.831159 4.937202 5.689472 37 H 8.606720 6.406654 6.778039 6.291534 7.028695 38 H 10.224085 8.198844 8.518360 8.249759 8.826618 39 H 9.038621 7.190312 6.928595 7.044437 7.142572 40 H 7.165565 5.052694 4.618646 4.583037 4.723043 41 H 4.418953 3.873273 2.715419 3.788725 3.673362 42 H 5.406002 6.148894 5.411198 6.114219 6.043596 43 H 4.481815 5.046233 4.675629 5.087256 5.451980 44 H 2.665250 1.087374 2.178350 2.673578 4.141081 45 H 3.283892 1.087795 2.157239 2.833807 4.199341 46 H 6.142460 4.161627 2.760310 2.154086 1.087941 47 H 6.760167 4.691480 3.500083 2.167316 1.088795 48 H 5.807273 4.236002 2.801849 2.164208 1.088536 16 17 18 19 20 16 C 0.000000 17 C 2.425948 0.000000 18 C 2.222522 1.366976 0.000000 19 C 7.718656 6.598825 5.687403 0.000000 20 C 3.585547 2.529987 1.466025 4.221487 0.000000 21 C 4.709550 3.022202 2.496027 3.710375 1.397613 22 C 5.960922 4.396456 3.763620 2.447634 2.416322 23 C 6.306989 5.195565 4.259274 1.428143 2.793347 24 C 5.522092 4.930338 3.751812 2.449287 2.415906 25 C 4.142055 3.752874 2.477633 3.712923 1.397090 26 C 3.835436 6.193570 5.732073 10.294027 6.750880 27 C 4.835436 7.200602 6.552159 10.588696 7.394045 28 C 6.077614 8.476381 7.895277 11.935739 8.770099 29 C 6.520170 8.906961 8.515494 12.945031 9.535658 30 C 5.821408 8.120849 7.908225 12.713327 9.053151 31 C 4.491678 6.768308 6.556170 11.450695 7.717550 32 H 7.019720 8.422597 7.637370 9.956315 7.914607 33 H 5.498936 7.237941 7.041687 11.446080 8.022408 34 H 2.529521 4.276065 3.264161 7.120472 3.851938 35 H 2.116084 4.252476 4.323001 9.779622 5.689154 36 H 3.481331 1.075999 2.203986 6.591087 2.927928 37 H 4.814611 2.731849 2.718696 4.574245 2.152969 38 H 6.848411 5.060167 4.636379 2.663089 3.397064 39 H 6.161878 5.866904 4.619022 2.666450 3.396327 40 H 3.756517 4.016494 2.671395 4.586369 2.141183 41 H 4.860429 7.124769 6.299127 9.863671 6.960399 42 H 7.577919 9.966661 9.588008 13.970041 10.605054 43 H 6.461981 8.660907 8.591056 13.577567 9.806447 44 H 3.060666 4.679320 4.609147 9.551085 5.750728 45 H 2.612794 3.914490 3.434844 7.857766 4.297127 46 H 2.746488 4.795046 4.156604 8.493271 5.033203 47 H 2.700478 4.527268 4.398629 9.380834 5.563110 48 H 3.426842 5.714373 5.382123 10.168217 6.486103 21 22 23 24 25 21 C 0.000000 22 C 1.381191 0.000000 23 C 2.405176 1.397842 0.000000 24 C 2.778970 2.417170 1.396739 0.000000 25 C 2.406666 2.780411 2.406072 1.382407 0.000000 26 C 8.006596 9.053778 9.029170 7.937298 6.724753 27 C 8.714619 9.636412 9.416525 8.208796 7.112296 28 C 10.091435 11.018794 10.782781 9.556987 8.479113 29 C 10.812973 11.837493 11.731408 10.566348 9.411154 30 C 10.258483 11.376208 11.430753 10.364287 9.128834 31 C 8.899398 10.035732 10.143967 9.126366 7.864667 32 H 8.765935 9.322470 9.097153 8.271953 7.647397 33 H 8.957619 10.007635 10.219968 9.409992 8.289044 34 H 5.171669 6.047428 5.879160 4.757134 3.587679 35 H 6.790177 8.055070 8.380798 7.520669 6.149085 36 H 2.920028 4.238630 5.259798 5.269609 4.275252 37 H 1.081310 2.128764 3.380941 3.860035 3.390226 38 H 2.142276 1.080355 2.148104 3.394243 3.860718 39 H 3.859339 3.394560 2.147275 1.080390 2.142600 40 H 3.382816 3.860283 3.387260 2.139805 1.079919 41 H 8.304894 9.114494 8.760875 7.496416 6.497453 42 H 11.888628 12.904796 12.773572 11.589111 10.452626 43 H 10.959135 12.127162 12.267983 11.252503 9.987222 44 H 6.677920 7.855158 8.218628 7.485547 6.241810 45 H 5.250821 6.309777 6.565003 5.828678 4.665918 46 H 6.391827 7.365817 7.232162 6.067620 4.845476 47 H 6.770703 7.910822 8.044096 7.063726 5.761088 48 H 7.795533 8.884002 8.868305 7.746324 6.474335 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398945 1.382766 0.000000 29 C 2.815018 2.423810 1.382611 0.000000 30 C 2.436444 2.783115 2.378405 1.387515 0.000000 31 C 1.389480 2.373344 2.712958 2.384858 1.379960 32 H 5.219385 5.217137 5.837628 6.421858 6.417028 33 H 3.299381 4.156643 4.572526 4.310181 3.475498 34 H 3.183450 3.589354 4.971580 5.853320 5.616072 35 H 2.703253 3.936446 4.873790 4.939434 4.025428 36 H 7.237613 8.269590 9.538249 9.933430 9.099159 37 H 8.289316 9.135421 10.493252 11.097704 10.419736 38 H 10.022160 10.651941 12.034629 12.820056 12.309982 39 H 8.176385 8.267057 9.568759 10.673334 10.610530 40 H 5.921279 6.188596 7.536018 8.523436 8.337826 41 H 2.139505 1.078137 2.143348 3.396537 3.861150 42 H 3.894345 3.393716 2.137985 1.079632 2.159451 43 H 3.399036 3.862467 3.373378 2.160339 1.079986 44 H 2.875961 4.168952 5.145518 5.204507 4.236025 45 H 3.446098 4.434944 5.672216 6.126173 5.453363 46 H 3.356436 3.618640 4.725435 5.487642 5.321922 47 H 3.999955 4.622952 5.535491 5.919122 5.450307 48 H 2.664960 3.048432 3.806706 4.220450 3.951904 31 32 33 34 35 31 C 0.000000 32 H 5.841990 0.000000 33 H 2.878352 4.148066 0.000000 34 H 4.418736 5.252770 5.157685 0.000000 35 H 2.790438 7.032561 4.431236 3.528521 0.000000 36 H 7.750817 9.266603 8.091239 5.310301 5.194019 37 H 9.043564 9.166560 9.001969 5.702449 6.803286 38 H 10.955699 10.101097 10.795366 7.067816 8.924525 39 H 9.443410 8.329607 9.800505 5.026601 8.055975 40 H 7.130608 7.186794 7.784939 2.795366 5.600266 41 H 3.357016 5.088546 4.841919 3.146006 4.416498 42 H 3.376704 7.120357 5.082373 6.901671 5.937976 43 H 2.127786 7.110555 3.742425 6.533505 4.513854 44 H 2.948533 5.146999 2.581301 3.520640 2.464790 45 H 4.132099 4.646127 3.732570 2.361648 3.245238 46 H 4.347470 7.416363 6.336815 2.607546 3.053054 47 H 4.501458 8.586327 6.694030 3.903198 2.518074 48 H 3.199078 7.636078 5.733039 3.698640 2.478221 36 37 38 39 40 36 H 0.000000 37 H 2.297362 0.000000 38 H 4.700328 2.456151 0.000000 39 H 6.281072 4.940360 4.283844 0.000000 40 H 4.740814 4.280244 4.940608 2.472516 0.000000 41 H 8.198229 8.838599 10.154426 7.450270 5.522871 42 H 10.988262 12.176465 13.891862 11.658092 9.545271 43 H 9.585877 11.034091 13.026185 11.553327 9.242625 44 H 5.546546 6.652550 8.645249 8.045798 5.849960 45 H 4.818130 5.401579 7.141465 6.379150 4.346279 46 H 5.810395 6.836088 8.392671 6.285864 3.954111 47 H 5.427207 6.973032 8.846728 7.466601 5.083597 48 H 6.716958 8.086103 9.876561 7.999992 5.623761 41 42 43 44 45 41 H 0.000000 42 H 4.275476 0.000000 43 H 4.940530 2.521891 0.000000 44 H 4.625729 6.213729 4.689071 0.000000 45 H 4.473090 7.183176 6.118039 1.769811 0.000000 46 H 3.387602 6.440820 6.183960 4.647832 4.310900 47 H 4.739934 6.824262 6.074677 4.784598 4.893281 48 H 3.332820 5.111090 4.706299 4.428250 4.766205 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766840 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395137 0.0704357 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3144570138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2746544307 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000390 -0.000058 0.000046 Rot= 1.000000 0.000001 0.000004 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004272 -0.000003550 -0.000001592 2 9 0.000002634 0.000000813 -0.000004613 3 9 0.000002863 0.000001828 0.000001175 4 8 -0.000001548 -0.000000448 0.000004051 5 7 -0.000002866 0.000006102 -0.000002998 6 7 -0.000002449 -0.000000517 0.000004906 7 7 -0.000015202 0.000004046 0.000001943 8 7 0.000000221 0.000000861 -0.000007989 9 7 -0.000003378 0.000002303 -0.000003810 10 6 0.000000469 -0.000002914 0.000001624 11 6 0.000007973 -0.000002480 -0.000001309 12 6 -0.000002602 -0.000001749 0.000001885 13 6 -0.000002902 -0.000003084 -0.000006596 14 6 0.000003460 0.000000936 0.000001775 15 6 0.000004227 0.000002234 0.000004484 16 6 -0.000005013 -0.000002760 -0.000002271 17 6 -0.000007502 0.000000284 -0.000000361 18 6 -0.000002264 -0.000002466 0.000001834 19 6 -0.000003355 0.000000234 0.000003862 20 6 -0.000005788 0.000001575 0.000008175 21 6 0.000002047 -0.000004785 0.000005618 22 6 -0.000003304 -0.000000333 -0.000005369 23 6 -0.000001807 0.000000566 0.000004310 24 6 0.000002371 -0.000002862 0.000005476 25 6 0.000002641 0.000001136 -0.000004806 26 6 0.000004620 0.000005822 -0.000001602 27 6 0.000000430 0.000002308 0.000000094 28 6 0.000003156 -0.000002690 0.000001351 29 6 0.000001106 0.000001652 -0.000000418 30 6 -0.000000444 0.000000104 0.000006589 31 6 -0.000001156 -0.000002543 -0.000001945 32 1 0.000002333 0.000002634 0.000002020 33 1 0.000001722 -0.000000800 0.000002927 34 1 0.000002155 0.000001102 -0.000000605 35 1 0.000001201 -0.000002742 -0.000001404 36 1 0.000000888 -0.000001179 -0.000002304 37 1 0.000000516 -0.000001608 -0.000001875 38 1 -0.000000918 -0.000000425 -0.000001001 39 1 0.000002921 -0.000000403 -0.000000936 40 1 0.000001201 0.000000997 -0.000004339 41 1 0.000000855 0.000001984 0.000000559 42 1 0.000002559 0.000001299 -0.000000034 43 1 -0.000000368 0.000000898 -0.000001366 44 1 -0.000001090 -0.000001317 -0.000001031 45 1 0.000001053 0.000000579 0.000001404 46 1 0.000000813 0.000000282 -0.000002018 47 1 0.000000970 -0.000000678 -0.000001171 48 1 0.000002278 -0.000000246 -0.000002302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015202 RMS 0.000003176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009329 RMS 0.000001884 Search for a local minimum. Step number 177 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 DE= 2.60D-09 DEPred=-5.76D-11 R=-4.52D+01 Trust test=-4.52D+01 RLast= 7.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00020 0.00052 0.00126 0.00182 Eigenvalues --- 0.00438 0.00521 0.00608 0.00812 0.01069 Eigenvalues --- 0.01248 0.01488 0.01635 0.01730 0.01807 Eigenvalues --- 0.01839 0.01991 0.02031 0.02062 0.02131 Eigenvalues --- 0.02142 0.02159 0.02185 0.02206 0.02260 Eigenvalues --- 0.02299 0.02306 0.02333 0.02348 0.02481 Eigenvalues --- 0.02659 0.02733 0.02901 0.03236 0.03536 Eigenvalues --- 0.04179 0.04375 0.04731 0.05063 0.05345 Eigenvalues --- 0.05453 0.05556 0.05599 0.05736 0.05910 Eigenvalues --- 0.07035 0.07502 0.08132 0.08661 0.10283 Eigenvalues --- 0.10996 0.12138 0.12460 0.13249 0.13546 Eigenvalues --- 0.13917 0.14461 0.14654 0.15005 0.15203 Eigenvalues --- 0.15491 0.15804 0.15834 0.15962 0.16264 Eigenvalues --- 0.16627 0.17147 0.17761 0.18894 0.19198 Eigenvalues --- 0.20548 0.20879 0.21517 0.21678 0.22004 Eigenvalues --- 0.22142 0.22371 0.22718 0.23056 0.24055 Eigenvalues --- 0.24246 0.24633 0.24763 0.25186 0.25442 Eigenvalues --- 0.26345 0.26832 0.28338 0.28846 0.29257 Eigenvalues --- 0.30495 0.31013 0.33434 0.34655 0.34798 Eigenvalues --- 0.35330 0.36826 0.37600 0.38753 0.39411 Eigenvalues --- 0.39884 0.41746 0.42317 0.43200 0.43838 Eigenvalues --- 0.44457 0.44898 0.45536 0.46355 0.46703 Eigenvalues --- 0.47311 0.47751 0.48065 0.48644 0.49218 Eigenvalues --- 0.49500 0.49635 0.50172 0.51351 0.51925 Eigenvalues --- 0.52776 0.53321 0.54283 0.55635 0.57295 Eigenvalues --- 0.58950 0.60095 0.60576 0.61715 0.62575 Eigenvalues --- 0.63624 0.63743 0.64920 0.66454 0.68698 Eigenvalues --- 0.72520 0.75443 1.31687 Eigenvalue 1 is 8.65D-12 Eigenvector: D15 D16 D14 D32 D31 1 -0.34651 -0.33145 -0.27514 -0.24287 -0.20602 D18 D35 D30 D19 D50 1 -0.20012 -0.19375 -0.18608 -0.18505 0.16678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.84118844D-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=T Rises=F RFO-DIIS coefs: 0.25052 0.14205 0.60743 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015745 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 3.27790 -0.00000 -0.00001 -0.00000 -0.00001 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00001 3.23835 R3 2.56661 -0.00000 -0.00001 0.00000 -0.00000 2.56661 R4 2.53122 0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00001 1.83137 R7 2.54716 0.00000 0.00000 0.00001 0.00001 2.54718 R8 2.54393 -0.00000 -0.00001 0.00000 -0.00001 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56331 0.00001 0.00001 -0.00001 0.00001 2.56332 R12 2.48334 -0.00001 -0.00001 -0.00000 -0.00002 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00001 -0.00001 2.45686 R14 2.60012 0.00001 0.00001 0.00001 0.00002 2.60014 R15 2.18950 -0.00001 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03509 0.00000 0.00001 -0.00000 0.00001 2.03509 R17 2.03634 -0.00000 -0.00001 0.00000 -0.00001 2.03634 R18 2.92365 0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05563 0.00000 0.00000 0.00000 0.00001 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00001 2.95115 R22 2.86661 0.00000 0.00000 0.00001 0.00002 2.86662 R23 2.88939 -0.00000 -0.00001 -0.00001 -0.00002 2.88937 R24 2.83258 0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05703 0.00000 0.00000 0.00000 0.00001 2.05704 R29 2.58321 0.00000 0.00001 0.00001 0.00001 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77039 0.00001 0.00001 0.00001 0.00002 2.77041 R32 2.69880 -0.00000 -0.00001 0.00000 -0.00001 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64012 0.00001 0.00002 0.00001 0.00002 2.64014 R35 2.61007 -0.00001 -0.00001 -0.00000 -0.00001 2.61006 R36 2.04338 -0.00000 -0.00000 -0.00000 -0.00001 2.04337 R37 2.64154 -0.00000 -0.00001 0.00001 -0.00000 2.64154 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.63945 0.00000 0.00000 0.00001 0.00001 2.63946 R40 2.61237 0.00001 0.00001 0.00000 0.00001 2.61238 R41 2.04164 0.00000 0.00001 0.00000 0.00001 2.04165 R42 2.04075 0.00000 0.00001 0.00001 0.00001 2.04076 R43 2.62798 -0.00000 -0.00000 0.00001 0.00001 2.62799 R44 2.62574 0.00000 -0.00000 0.00000 0.00000 2.62574 R45 2.61305 -0.00000 -0.00000 0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62202 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60775 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0.00622 -0.00000 -0.00001 -0.00000 -0.00001 0.00621 D116 3.13927 -0.00000 -0.00001 -0.00000 -0.00002 3.13925 D117 -0.00626 -0.00000 -0.00000 -0.00001 -0.00001 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00001 3.12994 D119 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00298 0.00000 0.00001 0.00001 0.00002 -0.00296 D121 3.11710 -0.00000 -0.00001 0.00001 0.00000 3.11710 D122 0.00079 0.00000 0.00002 0.00002 0.00004 0.00083 D123 -0.01923 -0.00000 -0.00002 -0.00000 -0.00002 -0.01925 D124 -3.13553 0.00000 0.00001 0.00001 0.00002 -3.13551 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000839 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-2.636763D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905039 8.064155 6.675633 2 9 0 -1.752090 11.004226 3.035864 3 9 0 2.296260 9.258760 -0.100065 4 8 0 1.182299 8.323123 4.443772 5 7 0 1.088866 11.261535 5.002228 6 7 0 2.345349 11.047006 5.440503 7 7 0 2.230269 12.965903 4.247846 8 7 0 -0.469178 7.321295 6.504793 9 7 0 3.560822 4.031934 12.060148 10 6 0 2.985845 12.095708 4.963265 11 6 0 1.043441 12.403305 4.290531 12 6 0 0.041175 10.303146 5.229395 13 6 0 0.060697 9.131454 4.219263 14 6 0 -1.251245 8.299386 4.378386 15 6 0 -1.236332 7.070985 3.468101 16 6 0 -1.416667 7.872507 5.805697 17 6 0 -2.172796 7.350861 8.051009 18 6 0 -0.872598 7.022494 7.785872 19 6 0 2.813074 4.542637 11.337314 20 6 0 0.073909 6.393705 8.712164 21 6 0 -0.174320 6.353417 10.086967 22 6 0 0.717588 5.746538 10.949446 23 6 0 1.888267 5.170155 10.448194 24 6 0 2.150174 5.213562 9.076912 25 6 0 1.249474 5.820068 8.221366 26 6 0 0.169076 9.642205 2.794999 27 6 0 1.207070 9.217000 1.972966 28 6 0 1.289247 9.684003 0.674045 29 6 0 0.369434 10.570359 0.144956 30 6 0 -0.666720 11.007050 0.957908 31 6 0 -0.744677 10.537922 2.253331 32 1 0 4.037253 12.242148 5.144553 33 1 0 0.133870 12.770055 3.844034 34 1 0 1.064432 7.914956 5.314803 35 1 0 -2.087823 8.945199 4.109597 36 1 0 -2.732602 7.191752 8.956035 37 1 0 -1.063989 6.817328 10.490082 38 1 0 0.522239 5.721300 12.011693 39 1 0 3.056709 4.769618 8.691732 40 1 0 1.444379 5.849614 7.159586 41 1 0 1.945692 8.532839 2.358633 42 1 0 0.472401 10.911509 -0.874171 43 1 0 -1.409236 11.707141 0.604466 44 1 0 -0.911016 10.826184 5.183025 45 1 0 0.174045 9.901053 6.231379 46 1 0 -0.369799 6.455033 3.699047 47 1 0 -2.138568 6.477975 3.608762 48 1 0 -1.178020 7.372901 2.423896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818840 0.000000 3 F 8.625003 5.410161 0.000000 4 O 4.664182 4.216770 4.771036 0.000000 5 N 5.382825 3.464654 5.612691 2.992469 0.000000 6 N 6.163564 4.751118 5.822210 3.125012 1.347908 7 N 7.502844 4.601767 5.714158 4.763616 2.185581 8 N 2.552341 5.219512 7.417922 2.824685 4.495631 9 N 9.330550 12.580842 13.296226 9.059849 10.401535 10 C 7.340854 5.230128 5.844751 4.213675 2.072653 11 C 6.333043 3.368472 5.543920 4.085419 1.346186 12 C 3.973017 2.918714 5.880416 2.416580 1.437975 13 C 3.996056 2.862499 4.865239 1.400641 2.491468 14 C 2.840372 3.060942 5.793247 2.434537 3.826176 15 C 3.749564 3.990391 5.476986 2.893019 5.031978 16 C 1.734581 4.194299 7.112352 2.968588 4.290544 17 C 1.713659 6.218982 9.489603 5.021366 5.935223 18 C 2.539391 6.260213 8.788091 4.133264 5.437415 19 C 8.174912 11.467646 12.382349 8.029472 9.394136 20 C 3.976430 7.537344 9.529049 4.813560 6.203994 21 C 4.692617 8.592871 10.877519 6.129095 7.179124 22 C 6.063024 9.816688 11.701265 7.012741 8.119263 23 C 6.751536 10.110945 11.320288 6.818554 8.209902 24 C 6.280701 9.233294 10.030049 5.663227 7.369356 25 C 4.968420 7.923024 9.064579 4.532110 6.324414 26 C 5.196128 2.367275 3.612940 2.342019 2.887924 27 C 6.352446 3.616705 2.342122 2.627644 3.656573 28 C 7.499000 4.070738 1.339460 4.009273 4.611066 29 C 7.723534 3.611988 2.343712 4.918398 4.958669 30 C 6.809044 2.344342 3.599316 4.772167 4.416262 31 C 5.508488 1.358189 4.052410 3.662868 3.382592 32 H 8.245923 6.284545 6.279943 4.899043 3.110441 33 H 6.276816 2.707053 5.706228 4.608047 2.128160 34 H 4.198907 4.761296 5.713494 0.969117 3.361233 35 H 2.833482 2.346318 6.086030 3.345497 4.031570 36 H 2.447663 7.109485 10.562903 6.080046 6.841004 37 H 4.415208 8.577234 11.375547 6.623526 7.382567 38 H 6.760824 10.660552 12.741878 8.029856 8.952534 39 H 7.103595 9.694519 9.900827 5.846877 7.722035 40 H 4.904675 7.334338 8.065390 3.682741 5.836906 41 H 6.510433 4.498887 2.587481 2.230370 3.894679 42 H 8.747231 4.499481 2.580170 5.956862 5.919004 43 H 7.236562 2.554082 4.496847 5.736540 5.077340 44 H 3.719249 2.312878 6.376086 3.345710 2.054689 45 H 3.612799 3.890797 6.708467 2.588818 2.049054 46 H 4.228094 4.800593 5.422362 2.540351 5.189262 47 H 3.536826 4.578703 6.415284 3.889725 5.936373 48 H 4.640872 3.727007 4.690145 3.248680 5.187296 6 7 8 9 10 6 N 0.000000 7 N 2.262264 0.000000 8 N 4.789071 6.651498 0.000000 9 N 9.721538 11.942287 7.610701 0.000000 10 C 1.318244 1.356450 6.091676 10.757360 0.000000 11 C 2.203848 1.314115 5.746112 11.695470 2.078490 12 C 2.430455 3.584110 3.283068 9.918427 3.457627 13 C 3.221863 4.405776 2.963290 9.986764 4.230465 14 C 4.648978 5.823604 2.467772 10.018813 5.719010 15 C 5.703294 6.882978 3.142082 10.299116 6.731281 16 C 4.935947 6.455209 1.300117 8.868120 6.158509 17 C 6.394518 8.085773 2.300864 7.743568 7.658937 18 C 5.661504 7.580865 1.375933 6.846028 6.970810 19 C 8.791926 11.025045 6.468955 1.158634 9.884697 20 C 6.125065 8.232485 2.455169 5.380104 7.419330 21 C 7.068814 9.143432 3.722325 4.820167 8.319427 22 C 7.816202 9.965885 4.862429 3.501072 9.016169 23 C 7.734550 9.966692 5.073004 2.586770 8.902382 24 C 6.876819 9.133733 4.233125 3.505120 8.061289 25 C 6.021215 8.234912 2.855534 4.824520 7.281063 26 C 3.702476 4.172080 4.422281 11.349981 4.319172 27 C 4.082697 4.502920 5.190469 11.583450 4.515849 28 C 5.068752 4.942514 6.532386 12.913144 5.205015 29 C 5.672235 5.102455 7.190773 13.960937 5.691081 30 C 5.400724 4.801390 6.662713 13.776215 5.528951 31 C 4.468276 4.327064 5.338307 12.531515 4.866954 32 H 2.092484 2.143151 6.809770 10.745234 1.076925 33 H 3.226182 2.143901 6.093628 12.474105 3.137066 34 H 3.386191 5.292413 2.029894 8.173708 4.614553 35 H 5.083495 5.901787 3.315726 10.920560 6.032957 36 H 7.280627 8.951980 3.338930 7.695918 8.525939 37 H 7.417008 9.360695 4.060826 5.622490 8.649171 38 H 8.652595 10.755414 5.819694 3.476966 9.817472 39 H 7.105077 9.360032 4.870897 3.484902 8.220589 40 H 5.547962 7.728999 2.501260 5.639043 6.798061 41 H 3.997334 4.827231 4.948745 10.816015 4.534320 42 H 6.587974 5.791864 8.259861 14.972090 6.464935 43 H 6.157916 5.301386 7.411694 14.657521 6.202165 44 H 3.273984 3.914157 3.771808 10.651478 4.104328 45 H 2.579390 4.189960 2.672760 8.938197 3.785610 46 H 5.611677 7.032280 2.938111 9.551398 6.683997 47 H 6.658591 7.847826 3.447469 10.482943 7.723549 48 H 5.917186 6.798889 4.142323 11.246157 6.789041 11 12 13 14 15 11 C 0.000000 12 C 2.509317 0.000000 13 C 3.416998 1.547129 0.000000 14 C 4.702707 2.531723 1.561681 0.000000 15 C 5.857251 3.896286 2.547953 1.528990 0.000000 16 C 5.373638 2.892306 2.506855 1.498936 2.477764 17 C 7.071956 4.645337 4.779255 3.903475 4.685973 18 C 6.696397 4.258313 4.247287 3.658523 4.333336 19 C 10.704151 8.841581 8.905025 8.891487 9.204062 20 C 7.523705 5.235884 5.261331 4.916227 5.447535 21 C 8.466567 6.264407 6.496358 6.126538 6.741822 22 C 9.421246 7.344330 7.562045 7.319301 7.844902 23 C 9.536719 7.549517 7.604701 7.516063 7.880227 24 C 8.707854 6.719757 6.581227 6.570245 6.810082 25 C 7.670263 5.523574 5.328724 5.212400 5.507954 26 C 3.259571 2.525764 1.516952 2.515470 3.006561 27 C 3.943402 3.625377 2.523360 3.559687 3.579249 28 C 4.531445 4.763637 3.792522 4.700362 4.584012 29 C 4.582550 5.102027 4.331945 5.070093 5.086000 30 C 3.997568 4.386593 3.831897 4.401452 4.702992 31 C 3.290471 3.087012 2.547876 3.127861 3.706352 32 H 3.117409 4.442473 5.132794 6.640828 7.573779 33 H 1.077583 2.830806 3.658630 4.710728 5.873516 34 H 4.603786 2.599577 1.920302 2.527256 3.068568 35 H 4.668624 2.762354 2.159364 1.090498 2.156208 36 H 7.948944 5.591284 5.831120 4.937220 5.689537 37 H 8.606906 6.406804 6.778146 6.291613 7.028674 38 H 10.224342 8.199042 8.518458 8.249797 8.826505 39 H 9.038639 7.190351 6.928540 7.044337 7.142325 40 H 7.165410 5.052580 4.618501 4.582886 4.722819 41 H 4.418912 3.873299 2.715417 3.788707 3.673311 42 H 5.406078 6.148949 5.411207 6.114204 6.043568 43 H 4.481890 5.046272 4.675641 5.087260 5.451994 44 H 2.665288 1.087376 2.178341 2.673557 4.141052 45 H 3.283901 1.087798 2.157253 2.833791 4.199304 46 H 6.142397 4.161591 2.760286 2.154086 1.087939 47 H 6.760142 4.691445 3.500061 2.167302 1.088795 48 H 5.807252 4.235988 2.801833 2.164201 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425958 0.000000 18 C 2.222527 1.366982 0.000000 19 C 7.718648 6.598851 5.687408 0.000000 20 C 3.585558 2.530012 1.466038 4.221480 0.000000 21 C 4.709600 3.022239 2.496056 3.710366 1.397613 22 C 5.960951 4.396488 3.763636 2.447628 2.416315 23 C 6.306986 5.195595 4.259284 1.428139 2.793344 24 C 5.522064 4.930375 3.751823 2.449284 2.415917 25 C 4.142013 3.752903 2.477635 3.712924 1.397102 26 C 3.835455 6.193567 5.732084 10.294050 6.750901 27 C 4.835441 7.200596 6.552156 10.588670 7.394042 28 C 6.077610 8.476373 7.895270 11.935702 8.770090 29 C 6.520165 8.906951 8.515491 12.945026 9.535661 30 C 5.821412 8.120842 7.908234 12.713366 9.053175 31 C 4.491694 6.768305 6.556188 11.450755 7.717587 32 H 7.019695 8.422404 7.637276 9.956474 7.914558 33 H 5.498933 7.237888 7.041699 11.446301 8.022477 34 H 2.529551 4.276058 3.264162 7.120458 3.851935 35 H 2.116099 4.252513 4.323028 9.779634 5.689186 36 H 3.481342 1.075997 2.203984 6.591117 2.927944 37 H 4.814690 2.731883 2.718727 4.574237 2.152965 38 H 6.848462 5.060207 4.636403 2.663074 3.397060 39 H 6.161834 5.866947 4.619035 2.666455 3.396346 40 H 3.756420 4.016508 2.671379 4.586385 2.141197 41 H 4.860426 7.124757 6.299112 9.863608 6.960375 42 H 7.577911 9.966650 9.588002 13.970026 10.605054 43 H 6.461987 8.660900 8.591070 13.577630 9.806482 44 H 3.060655 4.679240 4.609158 9.551287 5.750806 45 H 2.612770 3.914358 3.434823 7.857969 4.297187 46 H 2.746477 4.795089 4.156556 8.493001 5.033089 47 H 2.700441 4.527324 4.398571 9.380555 5.562991 48 H 3.426826 5.714409 5.382087 10.168001 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381185 0.000000 23 C 2.405174 1.397842 0.000000 24 C 2.778984 2.417178 1.396744 0.000000 25 C 2.406682 2.780419 2.406077 1.382414 0.000000 26 C 8.006675 9.053844 9.029189 7.937258 6.724690 27 C 8.714664 9.636436 9.416501 8.208716 7.112205 28 C 10.091478 11.018815 10.782747 9.556894 8.479011 29 C 10.813041 11.837545 11.731401 10.566275 9.411065 30 C 10.258581 11.376297 11.430784 10.364248 9.128768 31 C 8.899508 10.035835 10.144018 9.126349 7.864619 32 H 8.765954 9.322548 9.097243 8.271973 7.647327 33 H 8.957815 10.007867 10.220143 9.410053 8.289025 34 H 5.171698 6.047441 5.879145 4.757083 3.587605 35 H 6.790271 8.055141 8.380816 7.520636 6.149036 36 H 2.920038 4.238648 5.259831 5.269663 4.275299 37 H 1.081307 2.128761 3.380939 3.860046 3.390237 38 H 2.142273 1.080354 2.148097 3.394246 3.860725 39 H 3.859358 3.394574 2.147288 1.080396 2.142612 40 H 3.382834 3.860297 3.387277 2.139825 1.079926 41 H 8.304907 9.114482 8.760818 7.496312 6.497345 42 H 11.888691 12.904842 12.773557 11.589028 10.452531 43 H 10.959251 12.127273 12.268035 11.252480 9.987168 44 H 6.678099 7.855365 8.218799 7.485637 6.241829 45 H 5.250965 6.309959 6.565172 5.828784 4.665944 46 H 6.391718 7.365641 7.231927 6.067368 4.845266 47 H 6.770593 7.910643 8.043856 7.063478 5.760884 48 H 7.795475 8.883884 8.868121 7.746112 6.474155 26 27 28 29 30 26 C 0.000000 27 C 1.390673 0.000000 28 C 2.398953 1.382765 0.000000 29 C 2.815020 2.423806 1.382613 0.000000 30 C 2.436444 2.783111 2.378411 1.387517 0.000000 31 C 1.389481 2.373343 2.712964 2.384857 1.379956 32 H 5.219474 5.217319 5.837901 6.422129 6.417229 33 H 3.299267 4.156544 4.572466 4.310142 3.475464 34 H 3.183468 3.589365 4.971589 5.853333 5.616090 35 H 2.703253 3.936418 4.873751 4.939396 4.025408 36 H 7.237598 8.269577 9.538236 9.933414 9.099143 37 H 8.289432 9.135502 10.493337 11.097818 10.419882 38 H 10.022258 10.651993 12.034682 12.820147 12.310115 39 H 8.176306 8.266933 9.568615 10.673210 10.610443 40 H 5.921129 6.188428 7.535837 8.523261 8.337667 41 H 2.139503 1.078136 2.143346 3.396534 3.861145 42 H 3.894347 3.393712 2.137985 1.079632 2.159453 43 H 3.399038 3.862466 3.373387 2.160344 1.079990 44 H 2.875947 4.168962 5.145545 5.204530 4.236037 45 H 3.446119 4.434992 5.672279 6.126230 5.453404 46 H 3.356450 3.618610 4.725391 5.487617 5.321923 47 H 3.999973 4.622919 5.535440 5.919091 5.450310 48 H 2.664981 3.048392 3.806649 4.220417 3.951909 31 32 33 34 35 31 C 0.000000 32 H 5.842124 0.000000 33 H 2.878298 4.148064 0.000000 34 H 4.418760 5.252736 5.157625 0.000000 35 H 2.790435 7.032607 4.431249 3.528546 0.000000 36 H 7.750802 9.266328 8.091149 5.310279 5.194062 37 H 9.043718 9.166571 9.002210 5.702497 6.803430 38 H 10.955845 10.101207 10.795667 7.067845 8.924633 39 H 9.443350 8.329624 9.800518 5.026526 8.055908 40 H 7.130465 7.186643 7.784782 2.795214 5.600137 41 H 3.357012 5.088708 4.841809 3.146004 4.416464 42 H 3.376701 7.120661 5.082347 6.901683 5.937934 43 H 2.127784 7.110756 3.742427 6.533526 4.513839 44 H 2.948537 5.147018 2.581341 3.520654 2.464797 45 H 4.132133 4.646105 3.732587 2.361669 3.245253 46 H 4.347483 7.416353 6.336735 2.607501 3.053045 47 H 4.501477 8.586332 6.693997 3.903165 2.518056 48 H 3.199099 7.636138 5.732985 3.698616 2.478195 36 37 38 39 40 36 H 0.000000 37 H 2.297338 0.000000 38 H 4.700347 2.456155 0.000000 39 H 6.281139 4.940377 4.283851 0.000000 40 H 4.740858 4.280255 4.940622 2.472543 0.000000 41 H 8.198210 8.838643 10.154434 7.450123 5.522695 42 H 10.988247 12.176578 13.891948 11.657956 9.545091 43 H 9.585861 11.034258 13.026346 11.553256 9.242474 44 H 5.546429 6.652757 8.645505 8.045859 5.849865 45 H 4.817952 5.401725 7.141680 6.379240 4.346202 46 H 5.810466 6.836030 8.392507 6.285577 3.953872 47 H 5.427309 6.972979 8.846564 7.466322 5.083374 48 H 6.717022 8.086100 9.876463 7.999736 5.623534 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940529 2.521895 0.000000 44 H 4.625732 6.213754 4.689084 0.000000 45 H 4.473131 7.183236 6.118078 1.769822 0.000000 46 H 3.387549 6.440792 6.183971 4.647802 4.310861 47 H 4.739880 6.824226 6.074692 4.784569 4.893236 48 H 3.332760 5.111054 4.706317 4.428233 4.766189 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766837 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395122 0.0704347 0.0655759 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3109772796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2711747395 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000332 0.000057 -0.000058 Rot= 1.000000 -0.000002 -0.000004 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002406 0.000000125 -0.000002473 2 9 0.000001322 -0.000000919 -0.000002666 3 9 0.000002514 0.000001237 0.000000633 4 8 0.000000946 0.000002396 -0.000002027 5 7 0.000006024 0.000002692 -0.000000665 6 7 -0.000003528 -0.000002734 0.000003001 7 7 -0.000004156 0.000004908 -0.000001842 8 7 -0.000000332 -0.000003648 0.000004416 9 7 -0.000001847 0.000000914 0.000001488 10 6 -0.000004780 -0.000001566 0.000002854 11 6 -0.000002416 -0.000000870 0.000001414 12 6 -0.000001419 0.000001396 0.000001434 13 6 0.000000246 0.000001298 -0.000000731 14 6 0.000001399 -0.000000869 -0.000001738 15 6 0.000001236 -0.000001291 -0.000003076 16 6 -0.000001497 0.000001651 -0.000001592 17 6 0.000003808 -0.000002587 -0.000003874 18 6 0.000001668 -0.000001691 0.000002146 19 6 -0.000001197 -0.000000077 -0.000002123 20 6 -0.000001990 0.000000416 -0.000003435 21 6 0.000000094 -0.000001864 -0.000001728 22 6 0.000000424 -0.000001307 -0.000002138 23 6 -0.000002512 0.000001246 0.000001561 24 6 -0.000000314 0.000000489 0.000002703 25 6 -0.000001290 0.000000608 0.000001001 26 6 0.000001394 -0.000001906 -0.000002783 27 6 -0.000000412 0.000001971 0.000003281 28 6 0.000001410 0.000001724 0.000002807 29 6 0.000001250 0.000001371 0.000000342 30 6 0.000000485 -0.000000313 0.000000619 31 6 0.000000805 -0.000000376 0.000002518 32 1 -0.000000182 0.000002162 0.000002868 33 1 0.000000382 0.000000810 0.000001344 34 1 -0.000000854 0.000000678 0.000001646 35 1 0.000000599 -0.000001117 0.000000367 36 1 -0.000001764 -0.000001830 -0.000002475 37 1 -0.000001424 -0.000001886 -0.000000446 38 1 -0.000001880 -0.000000664 -0.000000868 39 1 -0.000000534 0.000000856 0.000000961 40 1 0.000000602 -0.000000119 0.000001356 41 1 0.000001564 0.000001281 0.000000687 42 1 0.000002347 0.000001309 -0.000000421 43 1 0.000001432 -0.000000356 -0.000000678 44 1 0.000000437 -0.000001420 0.000000403 45 1 -0.000000646 0.000000087 -0.000001065 46 1 0.000001543 -0.000000008 -0.000000717 47 1 0.000001407 -0.000001264 -0.000001820 48 1 0.000002041 -0.000000944 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006024 RMS 0.000001883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004043 RMS 0.000001081 Search for a local minimum. Step number 178 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 DE= -1.91D-09 DEPred=-2.64D-09 R= 7.26D-01 Trust test= 7.26D-01 RLast= 6.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00053 0.00147 0.00187 0.00396 Eigenvalues --- 0.00428 0.00543 0.00606 0.00792 0.01045 Eigenvalues --- 0.01207 0.01505 0.01638 0.01709 0.01789 Eigenvalues --- 0.01874 0.01997 0.02031 0.02087 0.02114 Eigenvalues --- 0.02138 0.02160 0.02200 0.02213 0.02282 Eigenvalues --- 0.02282 0.02319 0.02325 0.02367 0.02497 Eigenvalues --- 0.02691 0.02777 0.02963 0.03479 0.03544 Eigenvalues --- 0.03697 0.04275 0.04547 0.05069 0.05304 Eigenvalues --- 0.05454 0.05503 0.05643 0.05753 0.05960 Eigenvalues --- 0.07303 0.07621 0.08001 0.08606 0.10015 Eigenvalues --- 0.11370 0.12022 0.12495 0.13058 0.13444 Eigenvalues --- 0.13947 0.14592 0.14757 0.15067 0.15212 Eigenvalues --- 0.15584 0.15731 0.15812 0.16123 0.16365 Eigenvalues --- 0.16985 0.17315 0.17739 0.18641 0.19526 Eigenvalues --- 0.20252 0.20899 0.21272 0.21531 0.21910 Eigenvalues --- 0.22029 0.22304 0.22544 0.22942 0.23731 Eigenvalues --- 0.24200 0.24544 0.24903 0.25321 0.25565 Eigenvalues --- 0.26412 0.26775 0.27931 0.28565 0.30105 Eigenvalues --- 0.30622 0.31321 0.32909 0.33950 0.34404 Eigenvalues --- 0.35335 0.36096 0.37340 0.38050 0.38594 Eigenvalues --- 0.39558 0.41043 0.42189 0.43342 0.44115 Eigenvalues --- 0.44359 0.44616 0.45117 0.46358 0.46726 Eigenvalues --- 0.47188 0.47536 0.47770 0.48401 0.49007 Eigenvalues --- 0.49150 0.49421 0.49959 0.50638 0.51809 Eigenvalues --- 0.52304 0.52884 0.53602 0.55338 0.57286 Eigenvalues --- 0.58694 0.59971 0.60422 0.61319 0.62455 Eigenvalues --- 0.63462 0.63699 0.64623 0.65375 0.67450 Eigenvalues --- 0.72284 0.75403 1.30505 Eigenvalue 1 is 7.77D-12 Eigenvector: D15 D16 D32 D14 D35 1 -0.29514 -0.27710 -0.26498 -0.23958 -0.23505 D31 D30 D38 D34 D33 1 -0.22696 -0.21331 -0.20263 -0.19703 -0.18338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-8.56625066D-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= 1.00000000D-04 Quartic linear search produced a step of -0.21589. Iteration 1 RMS(Cart)= 0.00030204 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 3.27788 -0.00000 0.00000 0.00000 0.00001 3.27789 R2 3.23835 0.00000 0.00000 0.00003 0.00003 3.23837 R3 2.56661 -0.00000 0.00000 0.00000 0.00000 2.56661 R4 2.53121 0.00000 0.00000 -0.00001 -0.00001 2.53120 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64682 R6 1.83137 0.00000 0.00000 -0.00002 -0.00002 1.83134 R7 2.54718 -0.00000 -0.00000 -0.00001 -0.00002 2.54716 R8 2.54392 -0.00000 0.00000 0.00001 0.00001 2.54393 R9 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 -0.00000 -0.00001 -0.00001 2.49111 R11 2.56332 0.00000 -0.00000 0.00001 0.00000 2.56332 R12 2.48332 -0.00000 0.00000 0.00001 0.00001 2.48333 R13 2.45686 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60014 -0.00000 -0.00000 -0.00001 -0.00001 2.60012 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03509 0.00000 -0.00000 0.00001 0.00000 2.03510 R17 2.03634 -0.00000 0.00000 0.00002 0.00003 2.03636 R18 2.92365 0.00000 0.00000 0.00002 0.00002 2.92367 R19 2.05484 -0.00000 -0.00000 0.00001 0.00001 2.05486 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00003 0.00003 2.95118 R22 2.86662 -0.00000 -0.00000 0.00000 0.00000 2.86662 R23 2.88937 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00001 -0.00001 2.83257 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06075 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05752 0.00000 -0.00000 0.00001 0.00001 2.05753 R28 2.05704 -0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00001 -0.00001 2.58321 R30 2.03334 -0.00000 0.00000 0.00001 0.00001 2.03335 R31 2.77041 -0.00000 -0.00001 -0.00002 -0.00003 2.77039 R32 2.69879 -0.00000 0.00000 0.00002 0.00003 2.69882 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 -0.00001 -0.00001 -0.00001 2.64013 R35 2.61006 -0.00000 0.00000 0.00000 0.00001 2.61007 R36 2.04337 -0.00000 0.00000 0.00001 0.00001 2.04338 R37 2.64154 -0.00000 0.00000 0.00001 0.00001 2.64155 R38 2.04157 -0.00000 0.00000 0.00001 0.00001 2.04159 R39 2.63946 -0.00000 -0.00000 0.00001 0.00001 2.63947 R40 2.61238 -0.00000 -0.00000 0.00001 0.00001 2.61239 R41 2.04165 -0.00000 -0.00000 0.00001 0.00000 2.04166 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62799 -0.00000 -0.00000 -0.00001 -0.00001 2.62798 R44 2.62574 -0.00000 -0.00000 0.00002 0.00002 2.62576 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00001 -0.00000 2.03738 R47 2.61276 0.00000 -0.00000 -0.00001 -0.00001 2.61275 R48 2.62203 -0.00000 -0.00000 0.00001 0.00001 2.62204 R49 2.04021 0.00000 0.00000 0.00001 0.00001 2.04022 R50 2.60774 -0.00000 0.00000 0.00001 0.00001 2.60775 R51 2.04088 -0.00000 -0.00000 0.00002 0.00001 2.04090 A1 1.56068 -0.00000 -0.00000 -0.00001 -0.00001 1.56067 A2 1.86475 -0.00000 -0.00001 0.00002 0.00002 1.86477 A3 1.91595 0.00000 0.00000 0.00002 0.00002 1.91598 A4 2.11967 -0.00000 0.00000 0.00002 0.00002 2.11969 A5 2.24492 -0.00000 -0.00000 -0.00004 -0.00004 2.24488 A6 1.78093 -0.00000 -0.00000 -0.00002 -0.00002 1.78091 A7 1.78369 -0.00000 -0.00000 -0.00001 -0.00001 1.78368 A8 1.95956 0.00000 0.00000 0.00001 0.00001 1.95957 A9 2.01601 0.00000 0.00000 0.00002 0.00002 2.01603 A10 2.11951 -0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00002 -0.00002 2.14762 A12 1.92816 0.00000 -0.00000 -0.00001 -0.00002 1.92814 A13 2.13673 0.00000 0.00000 0.00002 0.00003 2.13676 A14 2.21825 -0.00000 -0.00000 -0.00001 -0.00001 2.21824 A15 1.97405 -0.00000 -0.00000 -0.00001 -0.00002 1.97404 A16 1.88671 0.00000 -0.00000 0.00001 0.00001 1.88672 A17 1.87851 0.00000 0.00000 0.00002 0.00003 1.87854 A18 1.92569 0.00000 0.00000 -0.00004 -0.00003 1.92566 A19 1.89644 -0.00000 -0.00000 0.00001 0.00001 1.89645 A20 1.90079 -0.00000 -0.00000 0.00001 0.00000 1.90080 A21 1.92039 -0.00000 0.00000 -0.00001 -0.00001 1.92038 A22 1.92719 0.00000 -0.00000 -0.00001 -0.00001 1.92718 A23 1.86251 -0.00000 -0.00000 -0.00001 -0.00001 1.86250 A24 1.90327 0.00000 0.00000 0.00003 0.00003 1.90331 A25 1.93791 0.00000 -0.00000 -0.00005 -0.00005 1.93786 A26 1.91248 -0.00000 -0.00000 0.00004 0.00004 1.91253 A27 1.93821 0.00000 0.00000 0.00001 0.00001 1.93822 A28 1.91928 0.00000 -0.00000 -0.00001 -0.00001 1.91926 A29 1.87950 -0.00000 -0.00000 0.00003 0.00002 1.87952 A30 1.91684 -0.00000 0.00000 -0.00001 -0.00001 1.91683 A31 1.91403 0.00000 0.00000 0.00001 0.00001 1.91404 A32 1.89515 -0.00000 -0.00000 -0.00002 -0.00003 1.89513 A33 1.91373 -0.00000 -0.00000 0.00002 0.00002 1.91374 A34 1.93112 0.00000 0.00000 -0.00002 -0.00002 1.93110 A35 1.92708 0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90100 -0.00000 -0.00000 0.00001 0.00001 1.90100 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00001 1.89588 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98503 A40 2.14217 -0.00000 -0.00001 0.00002 0.00002 2.14219 A41 2.15596 0.00000 0.00001 -0.00002 -0.00001 2.15595 A42 1.92916 0.00000 0.00000 0.00001 0.00001 1.92917 A43 2.11100 -0.00000 -0.00000 -0.00001 -0.00002 2.11098 A44 2.24269 -0.00000 0.00000 0.00001 0.00001 2.24270 A45 1.99029 -0.00000 -0.00000 -0.00001 -0.00001 1.99028 A46 2.08532 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20751 0.00000 -0.00000 0.00001 0.00000 2.20752 A48 2.11673 -0.00000 -0.00001 0.00001 0.00000 2.11673 A49 2.09138 0.00000 0.00001 0.00000 0.00001 2.09139 A50 2.07507 -0.00000 -0.00000 -0.00001 -0.00001 2.07506 A51 2.10858 0.00000 0.00000 0.00001 0.00001 2.10858 A52 2.09495 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07947 -0.00000 -0.00000 -0.00001 -0.00001 2.07946 A54 2.09217 0.00000 -0.00000 -0.00000 -0.00000 2.09217 A55 2.10306 -0.00000 -0.00000 0.00001 0.00001 2.10306 A56 2.08792 -0.00000 0.00000 -0.00001 -0.00000 2.08791 A57 2.09469 0.00000 0.00000 -0.00000 -0.00000 2.09469 A58 2.09839 -0.00000 0.00000 0.00001 0.00001 2.09840 A59 2.09010 -0.00000 -0.00000 -0.00001 -0.00001 2.09009 A60 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00001 -0.00001 2.08815 A62 2.10172 -0.00000 -0.00000 0.00001 0.00001 2.10173 A63 2.10709 0.00000 0.00000 0.00001 0.00001 2.10710 A64 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09774 -0.00000 -0.00000 -0.00000 -0.00001 2.09773 A66 2.10060 -0.00000 0.00000 -0.00001 -0.00001 2.10060 A67 2.13658 0.00000 -0.00000 0.00000 0.00000 2.13659 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09020 A70 2.08740 0.00000 0.00000 -0.00001 -0.00001 2.08739 A71 2.10555 -0.00000 0.00000 0.00001 0.00001 2.10556 A72 2.07184 -0.00000 -0.00000 0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 -0.00000 -0.00001 2.07432 A74 2.13701 0.00000 0.00000 0.00000 0.00001 2.13702 A75 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07739 -0.00000 -0.00000 0.00000 0.00000 2.07740 A79 2.12433 -0.00000 -0.00000 -0.00001 -0.00001 2.12431 A80 2.08145 0.00000 0.00000 0.00001 0.00001 2.08146 A81 2.07658 0.00000 -0.00000 0.00001 0.00001 2.07659 A82 2.05562 -0.00000 0.00000 -0.00000 0.00000 2.05562 A83 2.15071 -0.00000 -0.00000 -0.00001 -0.00001 2.15070 A84 3.14441 0.00000 0.00001 -0.00004 -0.00004 3.14438 A85 3.14248 0.00000 0.00002 -0.00005 -0.00003 3.14244 D1 -0.00064 -0.00000 -0.00000 0.00004 0.00004 -0.00061 D2 3.13546 -0.00000 -0.00001 0.00006 0.00005 3.13551 D3 0.00628 0.00000 0.00000 -0.00004 -0.00003 0.00624 D4 -3.10944 0.00000 0.00001 -0.00003 -0.00003 -3.10946 D5 1.14840 0.00000 0.00000 0.00006 0.00006 1.14846 D6 -0.95343 -0.00000 -0.00000 0.00003 0.00003 -0.95340 D7 -3.03071 -0.00000 0.00000 -0.00001 -0.00001 -3.03072 D8 0.00644 0.00000 -0.00000 -0.00004 -0.00004 0.00640 D9 3.07639 0.00000 0.00000 -0.00006 -0.00006 3.07633 D10 -0.00874 0.00000 0.00000 0.00002 0.00003 -0.00872 D11 -3.14111 0.00000 -0.00000 0.00002 0.00001 -3.14110 D12 -3.07209 -0.00000 0.00000 0.00004 0.00004 -3.07204 D13 0.07873 0.00000 -0.00001 0.00004 0.00003 0.07876 D14 -1.41116 0.00000 0.00002 0.00016 0.00018 -1.41098 D15 2.73446 -0.00000 0.00002 0.00021 0.00022 2.73468 D16 0.68387 -0.00000 0.00002 0.00018 0.00019 0.68407 D17 1.64411 0.00000 0.00002 0.00014 0.00016 1.64426 D18 -0.49347 0.00000 0.00002 0.00018 0.00020 -0.49326 D19 -2.54405 0.00000 0.00002 0.00015 0.00017 -2.54388 D20 -0.00235 -0.00000 -0.00000 0.00005 0.00005 -0.00230 D21 3.13088 -0.00000 -0.00000 0.00004 0.00003 3.13092 D22 -0.00265 0.00000 0.00001 -0.00004 -0.00003 -0.00268 D23 -3.13573 0.00000 0.00001 -0.00003 -0.00002 -3.13575 D24 0.00668 -0.00000 -0.00001 0.00001 0.00000 0.00668 D25 3.13851 -0.00000 0.00000 0.00001 0.00002 3.13853 D26 -0.00521 -0.00000 -0.00000 -0.00003 -0.00003 -0.00524 D27 -3.14126 0.00000 0.00001 -0.00005 -0.00004 -3.14130 D28 0.01032 0.00000 0.00001 -0.00000 0.00000 0.01032 D29 3.14079 0.00000 0.00001 0.00001 0.00002 3.14082 D30 1.20651 -0.00000 0.00000 0.00018 0.00019 1.20669 D31 -2.96048 -0.00000 0.00001 0.00018 0.00019 -2.96029 D32 -0.85150 0.00000 0.00001 0.00023 0.00023 -0.85127 D33 -2.96098 -0.00000 0.00000 0.00016 0.00017 -2.96082 D34 -0.84479 0.00000 0.00001 0.00016 0.00017 -0.84462 D35 1.26420 0.00000 0.00001 0.00021 0.00021 1.26441 D36 -0.87824 -0.00000 0.00000 0.00015 0.00016 -0.87808 D37 1.23796 0.00000 0.00000 0.00015 0.00016 1.23812 D38 -2.93624 0.00000 0.00000 0.00020 0.00020 -2.93604 D39 -0.96034 -0.00000 -0.00000 0.00002 0.00002 -0.96032 D40 1.16495 0.00000 0.00000 0.00001 0.00001 1.16495 D41 -3.05615 -0.00000 -0.00001 -0.00001 -0.00002 -3.05617 D42 -3.07239 0.00000 -0.00001 0.00002 0.00001 -3.07237 D43 -0.94710 0.00000 -0.00000 0.00001 0.00000 -0.94710 D44 1.11498 0.00000 -0.00001 -0.00001 -0.00002 1.11496 D45 1.08633 -0.00000 -0.00001 0.00003 0.00002 1.08635 D46 -3.07157 -0.00000 -0.00000 0.00002 0.00001 -3.07156 D47 -1.00949 -0.00000 -0.00001 -0.00000 -0.00001 -1.00950 D48 0.06414 -0.00000 -0.00001 -0.00016 -0.00018 0.06396 D49 -3.07967 0.00000 0.00001 -0.00009 -0.00009 -3.07976 D50 2.15696 -0.00000 -0.00001 -0.00020 -0.00022 2.15674 D51 -0.98685 -0.00000 0.00000 -0.00014 -0.00013 -0.98699 D52 -2.02269 -0.00000 -0.00001 -0.00017 -0.00018 -2.02287 D53 1.11669 0.00000 0.00001 -0.00010 -0.00009 1.11659 D54 1.01114 0.00000 0.00000 -0.00002 -0.00002 1.01112 D55 3.10834 0.00000 0.00000 -0.00001 -0.00001 3.10832 D56 -1.07538 0.00000 0.00000 -0.00003 -0.00002 -1.07540 D57 -1.11557 -0.00000 0.00000 -0.00001 -0.00000 -1.11558 D58 0.98163 -0.00000 0.00000 0.00000 0.00000 0.98163 D59 3.08110 -0.00000 0.00000 -0.00001 -0.00001 3.08109 D60 3.08631 0.00000 0.00001 0.00002 0.00003 3.08634 D61 -1.09967 0.00000 0.00000 0.00003 0.00003 -1.09964 D62 0.99980 0.00000 0.00001 0.00002 0.00002 0.99982 D63 2.30281 -0.00000 0.00003 -0.00019 -0.00016 2.30265 D64 -0.84481 -0.00000 0.00002 -0.00017 -0.00015 -0.84496 D65 -1.84241 0.00000 0.00003 -0.00020 -0.00016 -1.84257 D66 1.29316 0.00000 0.00002 -0.00017 -0.00015 1.29301 D67 0.25042 0.00000 0.00004 -0.00021 -0.00017 0.25025 D68 -2.89720 -0.00000 0.00002 -0.00018 -0.00016 -2.89736 D69 -0.01061 -0.00000 -0.00001 0.00003 0.00002 -0.01058 D70 -3.14016 -0.00000 -0.00001 0.00001 0.00000 -3.14016 D71 3.10263 -0.00000 -0.00001 0.00003 0.00002 3.10264 D72 -0.02693 -0.00000 -0.00001 0.00001 -0.00000 -0.02693 D73 2.88002 0.00000 -0.00004 0.00003 -0.00001 2.88001 D74 -0.26219 0.00000 -0.00003 0.00004 0.00000 -0.26218 D75 -0.27420 0.00000 -0.00004 0.00004 0.00001 -0.27419 D76 2.86678 0.00000 -0.00003 0.00005 0.00003 2.86680 D77 3.13004 0.00000 0.00001 -0.00001 0.00000 3.13004 D78 -0.03218 0.00000 0.00001 -0.00002 -0.00001 -0.03219 D79 -0.01095 0.00000 0.00001 -0.00002 -0.00002 -0.01096 D80 3.11002 0.00000 0.00000 -0.00003 -0.00002 3.11000 D81 -3.13319 -0.00000 -0.00001 0.00003 0.00001 -3.13318 D82 0.00075 -0.00000 -0.00001 0.00001 -0.00000 0.00074 D83 0.00780 -0.00000 -0.00001 0.00004 0.00003 0.00783 D84 -3.14144 -0.00000 -0.00000 0.00002 0.00001 -3.14143 D85 0.00616 -0.00000 -0.00000 -0.00001 -0.00001 0.00615 D86 3.13794 -0.00000 0.00000 -0.00003 -0.00003 3.13791 D87 -3.11499 -0.00000 0.00000 -0.00000 -0.00000 -3.11499 D88 0.01679 -0.00000 0.00000 -0.00002 -0.00002 0.01677 D89 3.14085 0.00000 -0.00000 0.00003 0.00002 3.14088 D90 0.00188 0.00000 -0.00000 0.00002 0.00002 0.00189 D91 0.00899 0.00000 -0.00001 0.00005 0.00004 0.00904 D92 -3.12998 0.00000 -0.00000 0.00004 0.00004 -3.12995 D93 3.13924 -0.00000 0.00000 -0.00001 -0.00001 3.13923 D94 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00004 D95 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D96 3.13900 0.00000 0.00000 0.00001 0.00001 3.13902 D97 0.00007 -0.00000 0.00000 -0.00003 -0.00002 0.00005 D98 -3.13378 0.00000 -0.00000 -0.00001 -0.00001 -3.13379 D99 3.13926 -0.00000 0.00000 -0.00004 -0.00004 3.13922 D100 0.00540 -0.00000 -0.00000 -0.00002 -0.00002 0.00538 D101 3.13454 0.00000 0.00001 0.00006 0.00008 3.13461 D102 -0.01709 0.00000 0.00001 0.00005 0.00006 -0.01703 D103 -0.00495 0.00000 -0.00000 -0.00000 -0.00001 -0.00496 D104 3.12661 -0.00000 -0.00000 -0.00002 -0.00002 3.12659 D105 0.03261 -0.00000 -0.00002 -0.00005 -0.00007 0.03254 D106 -3.13460 -0.00000 -0.00001 -0.00004 -0.00005 -3.13465 D107 -3.11114 0.00000 0.00000 0.00001 0.00001 -3.11113 D108 0.00484 0.00000 0.00001 0.00002 0.00003 0.00487 D109 -3.13948 0.00000 0.00000 -0.00001 -0.00001 -3.13948 D110 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D111 0.01226 0.00000 0.00000 0.00000 0.00001 0.01226 D112 -3.13192 0.00000 -0.00000 0.00001 0.00001 -3.13191 D113 -3.13797 -0.00000 -0.00000 -0.00000 -0.00001 -3.13798 D114 -0.00493 -0.00000 -0.00000 0.00000 0.00000 -0.00492 D115 0.00621 -0.00000 0.00000 -0.00001 -0.00001 0.00620 D116 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00003 0.00003 -0.00624 D118 3.12994 0.00000 -0.00000 0.00001 0.00001 3.12995 D119 -3.13917 0.00000 0.00000 0.00002 0.00002 -3.13915 D120 -0.00296 -0.00000 -0.00000 0.00001 0.00000 -0.00296 D121 3.11710 -0.00000 -0.00000 -0.00003 -0.00003 3.11707 D122 0.00083 -0.00000 -0.00001 -0.00004 -0.00004 0.00079 D123 -0.01925 0.00000 0.00000 -0.00001 -0.00001 -0.01925 D124 -3.13551 -0.00000 -0.00000 -0.00002 -0.00002 -3.13554 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002028 0.000006 NO RMS Displacement 0.000302 0.000004 NO Predicted change in Energy=-8.386897D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904984 8.064390 6.675790 2 9 0 -1.752211 11.004003 3.035742 3 9 0 2.296758 9.259113 -0.099716 4 8 0 1.182289 8.323094 4.443874 5 7 0 1.088765 11.261647 5.002041 6 7 0 2.345380 11.047195 5.439945 7 7 0 2.229801 12.966138 4.247388 8 7 0 -0.469234 7.321188 6.504834 9 7 0 3.560725 4.031525 12.060064 10 6 0 2.985647 12.095947 4.962529 11 6 0 1.043019 12.403453 4.290409 12 6 0 0.041200 10.303168 5.229420 13 6 0 0.060698 9.131427 4.219330 14 6 0 -1.251254 8.299349 4.378454 15 6 0 -1.236331 7.070906 3.468222 16 6 0 -1.416683 7.872518 5.805775 17 6 0 -2.172722 7.351071 8.051161 18 6 0 -0.872597 7.022499 7.785949 19 6 0 2.812973 4.542299 11.337281 20 6 0 0.073882 6.393634 8.712198 21 6 0 -0.174250 6.353459 10.087021 22 6 0 0.717634 5.746507 10.949479 23 6 0 1.888200 5.169921 10.448178 24 6 0 2.150013 5.213225 9.076871 25 6 0 1.249338 5.819824 8.221359 26 6 0 0.169144 9.642182 2.795072 27 6 0 1.207295 9.217133 1.973161 28 6 0 1.289592 9.684200 0.674272 29 6 0 0.369751 10.570467 0.145091 30 6 0 -0.666576 11.006997 0.957916 31 6 0 -0.744645 10.537831 2.253324 32 1 0 4.037107 12.242449 5.143480 33 1 0 0.133281 12.770170 3.844193 34 1 0 1.064409 7.914922 5.314888 35 1 0 -2.087852 8.945139 4.109661 36 1 0 -2.732496 7.192098 8.956236 37 1 0 -1.063823 6.817521 10.490183 38 1 0 0.522370 5.721379 12.011750 39 1 0 3.056452 4.769114 8.691651 40 1 0 1.444179 5.849292 7.159566 41 1 0 1.945943 8.533052 2.358911 42 1 0 0.472820 10.911668 -0.874012 43 1 0 -1.409130 11.707012 0.604382 44 1 0 -0.911063 10.826096 5.183126 45 1 0 0.174227 9.901137 6.231405 46 1 0 -0.369800 6.454959 3.699184 47 1 0 -2.138578 6.477913 3.608919 48 1 0 -1.178022 7.372782 2.424003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818730 0.000000 3 F 8.625136 5.410166 0.000000 4 O 4.664138 4.216800 4.770994 0.000000 5 N 5.382743 3.464658 5.612246 2.992555 0.000000 6 N 6.163665 4.751033 5.821292 3.125006 1.347899 7 N 7.502685 4.601573 5.713478 4.763795 2.185578 8 N 2.552343 5.219555 7.417975 2.824695 4.495883 9 N 9.330584 12.580983 13.296072 9.059850 10.401968 10 C 7.340862 5.229929 5.843673 4.213730 2.072626 11 C 6.332791 3.368377 5.543639 4.085618 1.346192 12 C 3.972923 2.918855 5.880245 2.416580 1.437976 13 C 3.996002 2.862527 4.865227 1.400638 2.491464 14 C 2.840384 3.060880 5.793405 2.434538 3.826194 15 C 3.749654 3.990291 5.477331 2.893026 5.031996 16 C 1.734584 4.194265 7.112462 2.968577 4.290624 17 C 1.713673 6.218936 9.489661 5.021299 5.935237 18 C 2.539407 6.260236 8.788115 4.133228 5.437597 19 C 8.174941 11.467784 12.382234 8.029484 9.394562 20 C 3.976434 7.537391 9.529007 4.813520 6.204257 21 C 4.692621 8.592907 10.877423 6.129011 7.179314 22 C 6.063032 9.816752 11.701143 7.012674 8.119515 23 C 6.751554 10.111049 11.320180 6.818539 8.210276 24 C 6.280711 9.233402 10.029980 5.663254 7.369797 25 C 4.968426 7.923108 9.064551 4.532136 6.324811 26 C 5.196120 2.367295 3.612932 2.342009 2.887747 27 C 6.352509 3.616719 2.342117 2.627613 3.656255 28 C 7.499098 4.070748 1.339455 4.009242 4.610667 29 C 7.723622 3.612000 2.343701 4.918378 4.958293 30 C 6.809074 2.344350 3.599310 4.772163 4.415995 31 C 5.508464 1.358192 4.052413 3.662873 3.382417 32 H 8.246016 6.284307 6.278552 4.899059 3.110418 33 H 6.276413 2.707032 5.706362 4.608309 2.128192 34 H 4.198866 4.761331 5.713446 0.969105 3.361404 35 H 2.833451 2.346248 6.086233 3.345513 4.031556 36 H 2.447668 7.109418 10.562964 6.079975 6.840974 37 H 4.415218 8.577249 11.375449 6.623415 7.382655 38 H 6.760837 10.660607 12.741728 8.029767 8.952731 39 H 7.103609 9.694658 9.900776 5.846954 7.722564 40 H 4.904683 7.334431 8.065417 3.682834 5.837364 41 H 6.510498 4.498894 2.587486 2.230318 3.894370 42 H 8.747346 4.499496 2.580160 5.956843 5.918604 43 H 7.236592 2.554102 4.496840 5.736554 5.077129 44 H 3.718977 2.313102 6.376047 3.345689 2.054704 45 H 3.612847 3.890982 6.708236 2.588760 2.049074 46 H 4.228192 4.800523 5.422680 2.540369 5.189326 47 H 3.536946 4.578570 6.415704 3.889731 5.936383 48 H 4.640950 3.726887 4.690576 3.248698 5.187280 6 7 8 9 10 6 N 0.000000 7 N 2.262276 0.000000 8 N 4.789485 6.651790 0.000000 9 N 9.722277 11.943056 7.610718 0.000000 10 C 1.318237 1.356452 6.092063 10.758282 0.000000 11 C 2.203863 1.314121 5.746304 11.695964 2.078487 12 C 2.430461 3.584099 3.283204 9.918582 3.457608 13 C 3.221776 4.405769 2.963329 9.986806 4.230373 14 C 4.649000 5.823559 2.467762 10.018812 5.718972 15 C 5.703265 6.882945 3.141989 10.298997 6.731203 16 C 4.936145 6.455259 1.300118 8.868142 6.158646 17 C 6.394766 8.085782 2.300846 7.743585 7.659130 18 C 5.661916 7.581103 1.375926 6.846045 6.971199 19 C 8.792661 11.025776 6.468976 1.158636 9.885590 20 C 6.125600 8.232880 2.455155 5.380134 7.419890 21 C 7.069301 9.143757 3.722308 4.820198 8.319948 22 C 7.816765 9.966330 4.862421 3.501104 9.016809 23 C 7.735229 9.967321 5.073007 2.586786 8.903178 24 C 6.877544 9.134437 4.233124 3.505133 8.062131 25 C 6.021875 8.235506 2.855528 4.824539 7.281790 26 C 3.702083 4.171835 4.422316 11.349995 4.318741 27 C 4.082029 4.502517 5.190512 11.583383 4.515133 28 C 5.067947 4.941889 6.532438 12.913057 5.204064 29 C 5.671496 5.101751 7.190831 13.960898 5.690142 30 C 5.400193 4.800818 6.662765 13.776247 5.528243 31 C 4.467915 4.326695 5.338350 12.531575 4.866477 32 H 2.092478 2.143143 6.810228 10.746411 1.076928 33 H 3.226213 2.143913 6.093721 12.474447 3.137076 34 H 3.386394 5.292681 2.029914 8.173724 4.614790 35 H 5.083487 5.901654 3.315719 10.920573 6.032857 36 H 7.280858 8.951937 3.338920 7.695947 8.526112 37 H 7.417393 9.360873 4.060815 5.622521 8.649563 38 H 8.653109 10.755797 5.819689 3.477002 9.818063 39 H 7.105879 9.360877 4.870904 3.484901 8.221548 40 H 5.548644 7.729649 2.501260 5.639053 6.798808 41 H 3.996653 4.826922 4.948775 10.815897 4.533656 42 H 6.587178 5.791076 8.259927 14.972036 6.463902 43 H 6.157466 5.300822 7.411761 14.657599 6.201515 44 H 3.274029 3.914129 3.771804 10.651542 4.104331 45 H 2.579489 4.189980 2.673003 8.938343 3.785673 46 H 5.611692 7.032347 2.938012 9.551250 6.683997 47 H 6.658595 7.847767 3.447340 10.482782 7.723488 48 H 5.917059 6.798795 4.142249 11.246039 6.788854 11 12 13 14 15 11 C 0.000000 12 C 2.509298 0.000000 13 C 3.417040 1.547139 0.000000 14 C 4.702671 2.531773 1.561696 0.000000 15 C 5.857260 3.896335 2.547979 1.528992 0.000000 16 C 5.373624 2.892346 2.506853 1.498932 2.477755 17 C 7.071832 4.645272 4.779200 3.903474 4.686006 18 C 6.696495 4.258363 4.247280 3.658518 4.333292 19 C 10.704620 8.841737 8.905074 8.891493 9.203957 20 C 7.523920 5.235959 5.261325 4.916205 5.447444 21 C 8.466693 6.264416 6.496314 6.126513 6.741755 22 C 9.421466 7.344372 7.562020 7.319282 7.844821 23 C 9.537108 7.549641 7.604725 7.516052 7.880116 24 C 8.708332 6.719933 6.581280 6.570229 6.809938 25 C 7.670665 5.523737 5.328772 5.212382 5.507820 26 C 3.259495 2.525732 1.516952 2.515518 3.006652 27 C 3.943255 3.625255 2.523352 3.559807 3.579498 28 C 4.531179 4.763505 3.792516 4.700497 4.584294 29 C 4.582226 5.101941 4.331948 5.070207 5.086219 30 C 3.997288 4.386578 3.831908 4.401510 4.703092 31 C 3.290289 3.087032 2.547887 3.127880 3.706386 32 H 3.117405 4.442462 5.132674 6.640788 7.573672 33 H 1.077596 2.830800 3.658749 4.710692 5.873568 34 H 4.604012 2.599612 1.920303 2.527249 3.068541 35 H 4.668507 2.762421 2.159397 1.090500 2.156219 36 H 7.948753 5.591181 5.831055 4.937223 5.689595 37 H 8.606894 6.406750 6.778075 6.291596 7.028649 38 H 10.224495 8.199044 8.518414 8.249781 8.826445 39 H 9.039246 7.190587 6.928634 7.044328 7.142160 40 H 7.165892 5.052804 4.618594 4.582873 4.722658 41 H 4.418819 3.873136 2.715394 3.788831 3.673597 42 H 5.405719 6.148858 5.411215 6.114331 6.043811 43 H 4.481614 5.046307 4.675670 5.087309 5.452056 44 H 2.665227 1.087383 2.178331 2.673515 4.141033 45 H 3.283877 1.087796 2.157264 2.833929 4.199413 46 H 6.142491 4.161642 2.760319 2.154099 1.087939 47 H 6.760105 4.691486 3.500079 2.167293 1.088800 48 H 5.807250 4.236040 2.801867 2.164201 1.088541 16 17 18 19 20 16 C 0.000000 17 C 2.425955 0.000000 18 C 2.222532 1.366975 0.000000 19 C 7.718673 6.598859 5.687423 0.000000 20 C 3.585551 2.529997 1.466025 4.221507 0.000000 21 C 4.709591 3.022226 2.496044 3.710384 1.397613 22 C 5.960949 4.396480 3.763630 2.447642 2.416323 23 C 6.306995 5.195594 4.259285 1.428152 2.793358 24 C 5.522068 4.930366 3.751817 2.449308 2.415921 25 C 4.142012 3.752890 2.477623 3.712949 1.397096 26 C 3.835478 6.193545 5.732087 10.294075 6.750890 27 C 4.835512 7.200610 6.552165 10.588627 7.394010 28 C 6.077700 8.476414 7.895294 11.935644 8.770064 29 C 6.520247 8.906998 8.515528 12.945009 9.535659 30 C 5.821457 8.120862 7.908268 12.713411 9.053192 31 C 4.491707 6.768290 6.556208 11.450822 7.717603 32 H 7.019883 8.422717 7.637782 9.957610 7.915272 33 H 5.498835 7.237601 7.041658 11.446614 8.022544 34 H 2.529542 4.275995 3.264131 7.120484 3.851905 35 H 2.116078 4.252490 4.323018 9.779651 5.689166 36 H 3.481341 1.076002 2.203987 6.591133 2.927944 37 H 4.814686 2.731879 2.718725 4.574249 2.152971 38 H 6.848463 5.060206 4.636403 2.663081 3.397074 39 H 6.161845 5.866940 4.619033 2.666475 3.396353 40 H 3.756424 4.016498 2.671371 4.586407 2.141188 41 H 4.860497 7.124759 6.299102 9.863518 6.960314 42 H 7.578009 9.966717 9.588051 13.969999 10.605056 43 H 6.462035 8.660936 8.591126 13.577717 9.806528 44 H 3.060550 4.679018 4.609069 9.551344 5.750755 45 H 2.612939 3.914399 3.434968 7.858123 4.297322 46 H 2.746483 4.795127 4.156508 8.492870 5.032984 47 H 2.700415 4.527371 4.398508 9.380408 5.562872 48 H 3.426818 5.714438 5.382049 10.167901 6.485938 21 22 23 24 25 21 C 0.000000 22 C 1.381188 0.000000 23 C 2.405181 1.397848 0.000000 24 C 2.778981 2.417180 1.396747 0.000000 25 C 2.406670 2.780417 2.406084 1.382418 0.000000 26 C 8.006631 9.053810 9.029192 7.937286 6.724718 27 C 8.714586 9.636352 9.416447 8.208696 7.112205 28 C 10.091408 11.018731 10.782684 9.556862 8.479006 29 C 10.813005 11.837500 11.731376 10.566271 9.411078 30 C 10.258575 11.376296 11.430810 10.364285 9.128806 31 C 8.899502 10.035843 10.144060 9.126405 7.864668 32 H 8.766660 9.323400 9.098257 8.273009 7.648209 33 H 8.957771 10.007917 10.220379 9.410396 8.289299 34 H 5.171624 6.047387 5.879144 4.757124 3.587647 35 H 6.790251 8.055129 8.380814 7.520629 6.149023 36 H 2.920037 4.238649 5.259840 5.269667 4.275299 37 H 1.081311 2.128759 3.380945 3.860047 3.390232 38 H 2.142285 1.080361 2.148105 3.394254 3.860730 39 H 3.859357 3.394577 2.147288 1.080398 2.142621 40 H 3.382822 3.860294 3.387280 2.139823 1.079924 41 H 8.304789 9.114353 8.760720 7.496258 6.497320 42 H 11.888660 12.904796 12.773526 11.589017 10.452542 43 H 10.959284 12.127315 12.268100 11.252549 9.987231 44 H 6.677991 7.855297 8.218817 7.485704 6.241871 45 H 5.251022 6.310028 6.565309 5.828973 4.666144 46 H 6.391636 7.365541 7.231791 6.067197 4.845108 47 H 6.770516 7.910545 8.043709 7.063283 5.760700 48 H 7.795410 8.883807 8.868015 7.745977 6.474032 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398950 1.382764 0.000000 29 C 2.815023 2.423806 1.382610 0.000000 30 C 2.436450 2.783115 2.378411 1.387522 0.000000 31 C 1.389492 2.373353 2.712971 2.384867 1.379962 32 H 5.218960 5.216445 5.836720 6.420975 6.416379 33 H 3.299431 4.156722 4.572599 4.310217 3.475506 34 H 3.183457 3.589332 4.971556 5.853313 5.616088 35 H 2.703339 3.936572 4.873934 4.939567 4.025516 36 H 7.237566 8.269585 9.538275 9.933458 9.099154 37 H 8.289370 9.135413 10.493261 11.097778 10.419867 38 H 10.022207 10.651886 12.034574 12.820084 12.310101 39 H 8.176368 8.266944 9.568606 10.673226 10.610503 40 H 5.921194 6.188478 7.535878 8.523306 8.337726 41 H 2.139491 1.078134 2.143350 3.396534 3.861146 42 H 3.894354 3.393715 2.137985 1.079635 2.159461 43 H 3.399058 3.862478 3.373389 2.160348 1.079997 44 H 2.875987 4.168942 5.145539 5.204578 4.236142 45 H 3.446081 4.434832 5.672110 6.126129 5.453400 46 H 3.356527 3.618838 4.725640 5.487797 5.322000 47 H 4.000066 4.623191 5.535773 5.919360 5.450433 48 H 2.665094 3.048709 3.807010 4.220691 3.952026 31 32 33 34 35 31 C 0.000000 32 H 5.841565 0.000000 33 H 2.878360 4.148071 0.000000 34 H 4.418766 5.252981 5.157846 0.000000 35 H 2.790494 7.032507 4.431114 3.528550 0.000000 36 H 7.750774 9.266643 8.090769 5.310214 5.194036 37 H 9.043695 9.167146 9.002015 5.702398 6.803415 38 H 10.955839 10.102023 10.795639 7.067772 8.924623 39 H 9.443436 8.330783 9.801004 5.026617 8.055909 40 H 7.130537 7.187512 7.785159 2.795334 5.600127 41 H 3.357016 5.087870 4.842001 3.145948 4.416610 42 H 3.376716 7.119363 5.082398 6.901663 5.938120 43 H 2.127801 7.109966 3.742421 6.533545 4.513933 44 H 2.948649 5.147039 2.581244 3.520622 2.464784 45 H 4.132171 4.646199 3.732534 2.361669 3.245417 46 H 4.347512 7.416324 6.336877 2.607479 3.053062 47 H 4.501513 8.586259 6.693967 3.903134 2.518039 48 H 3.199138 7.635888 5.733084 3.698598 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.297340 0.000000 38 H 4.700354 2.456155 0.000000 39 H 6.281144 4.940380 4.283858 0.000000 40 H 4.740861 4.280251 4.940625 2.472548 0.000000 41 H 8.198210 8.838514 10.154278 7.450104 5.522737 42 H 10.988313 12.176545 13.891883 11.657961 9.545134 43 H 9.585886 11.034284 13.026379 11.553345 9.242548 44 H 5.546162 6.652583 8.645401 8.045990 5.849962 45 H 4.817949 5.401726 7.141706 6.379474 4.346459 46 H 5.810534 6.835992 8.392429 6.285380 3.953682 47 H 5.427393 6.972965 8.846500 7.466090 5.083150 48 H 6.717075 8.086076 9.876404 7.999579 5.623390 41 42 43 44 45 41 H 0.000000 42 H 4.275477 0.000000 43 H 4.940538 2.521895 0.000000 44 H 4.625660 6.213806 4.689242 0.000000 45 H 4.472902 7.183125 6.118137 1.769828 0.000000 46 H 3.387841 6.440993 6.184017 4.647784 4.310946 47 H 4.740193 6.824534 6.074769 4.784519 4.893360 48 H 3.333110 5.111350 4.706377 4.428251 4.766285 46 47 48 46 H 0.000000 47 H 1.771229 0.000000 48 H 1.766836 1.768470 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395222 0.0704331 0.0655749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3149159256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2751130102 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000157 0.000074 -0.000100 Rot= 1.000000 -0.000003 0.000004 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004665 -0.000001004 0.000003330 2 9 0.000006219 -0.000001733 -0.000000461 3 9 0.000006388 -0.000000563 -0.000001707 4 8 0.000003826 0.000004264 -0.000011038 5 7 -0.000016735 0.000007427 0.000000172 6 7 -0.000004832 -0.000006604 -0.000003745 7 7 -0.000009490 -0.000003014 -0.000001358 8 7 0.000004530 0.000001135 -0.000002347 9 7 -0.000006803 0.000002993 -0.000000807 10 6 0.000010199 0.000011636 0.000004402 11 6 0.000002734 0.000000977 0.000000319 12 6 -0.000008261 -0.000003185 -0.000003120 13 6 -0.000000860 0.000000337 -0.000001411 14 6 0.000003039 0.000002524 -0.000000069 15 6 -0.000001386 0.000002076 -0.000004642 16 6 0.000001917 -0.000001770 0.000001985 17 6 -0.000010209 -0.000000885 -0.000002287 18 6 -0.000002801 0.000002809 -0.000001645 19 6 -0.000000781 0.000002890 -0.000008393 20 6 0.000001097 -0.000000541 0.000005173 21 6 -0.000001222 -0.000001698 0.000005114 22 6 0.000003523 -0.000001590 -0.000002106 23 6 -0.000003900 0.000000113 0.000006138 24 6 -0.000000342 -0.000001102 0.000006509 25 6 0.000004245 -0.000004222 -0.000000024 26 6 -0.000007848 0.000002600 -0.000004701 27 6 -0.000002063 0.000002753 0.000003361 28 6 0.000000855 0.000001949 0.000003426 29 6 -0.000003483 0.000003060 0.000000320 30 6 -0.000000394 0.000002258 0.000001887 31 6 0.000003621 -0.000005453 -0.000001817 32 1 -0.000001810 0.000002164 0.000003963 33 1 0.000007987 -0.000004892 0.000006142 34 1 -0.000003420 -0.000004311 0.000010743 35 1 0.000004007 -0.000001474 -0.000002549 36 1 0.000000233 -0.000002384 -0.000005177 37 1 0.000000432 -0.000003081 -0.000002321 38 1 -0.000002306 -0.000001268 -0.000005686 39 1 -0.000001547 0.000002582 0.000000554 40 1 0.000000795 -0.000000260 -0.000000116 41 1 0.000003040 0.000000137 0.000000022 42 1 0.000001744 0.000000316 0.000002250 43 1 0.000004901 -0.000003645 0.000002384 44 1 0.000003928 0.000000509 0.000000630 45 1 -0.000001431 -0.000001575 0.000001526 46 1 0.000001370 0.000000461 0.000000679 47 1 0.000004849 -0.000000470 -0.000003415 48 1 0.000001781 -0.000001245 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016735 RMS 0.000004129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012899 RMS 0.000002992 Search for a local minimum. Step number 179 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 DE= 4.89D-09 DEPred=-8.39D-10 R=-5.83D+00 Trust test=-5.83D+00 RLast= 9.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00047 0.00143 0.00183 0.00396 Eigenvalues --- 0.00427 0.00495 0.00576 0.00700 0.00883 Eigenvalues --- 0.01221 0.01263 0.01512 0.01724 0.01783 Eigenvalues --- 0.01905 0.01995 0.02036 0.02057 0.02111 Eigenvalues --- 0.02148 0.02162 0.02200 0.02216 0.02281 Eigenvalues --- 0.02298 0.02324 0.02337 0.02378 0.02503 Eigenvalues --- 0.02723 0.02906 0.03363 0.03556 0.03656 Eigenvalues --- 0.03925 0.04251 0.04601 0.04970 0.05246 Eigenvalues --- 0.05409 0.05474 0.05603 0.05869 0.05929 Eigenvalues --- 0.07151 0.07502 0.07983 0.08673 0.10007 Eigenvalues --- 0.11383 0.11953 0.12590 0.13013 0.13691 Eigenvalues --- 0.14082 0.14241 0.14794 0.15063 0.15230 Eigenvalues --- 0.15561 0.15722 0.15848 0.15986 0.16257 Eigenvalues --- 0.17064 0.17455 0.17929 0.18858 0.19655 Eigenvalues --- 0.20408 0.21154 0.21357 0.21525 0.21801 Eigenvalues --- 0.22182 0.22319 0.22607 0.22866 0.23794 Eigenvalues --- 0.24169 0.24441 0.24924 0.24969 0.25575 Eigenvalues --- 0.26176 0.27151 0.27606 0.28351 0.29083 Eigenvalues --- 0.30982 0.31481 0.31991 0.33848 0.34049 Eigenvalues --- 0.34970 0.36121 0.36375 0.38219 0.38663 Eigenvalues --- 0.39478 0.41616 0.41645 0.42777 0.43530 Eigenvalues --- 0.44239 0.44482 0.45166 0.46268 0.46843 Eigenvalues --- 0.47496 0.47713 0.48004 0.48242 0.48973 Eigenvalues --- 0.49255 0.49771 0.50178 0.50309 0.50881 Eigenvalues --- 0.51932 0.53225 0.54320 0.55362 0.57252 Eigenvalues --- 0.58688 0.60075 0.60383 0.61169 0.62236 Eigenvalues --- 0.63383 0.63665 0.64466 0.65442 0.67406 Eigenvalues --- 0.72281 0.75393 1.30571 Eigenvalue 1 is 6.95D-11 Eigenvector: D9 D12 D7 D5 D6 1 0.25542 -0.25494 -0.23902 -0.23214 -0.23175 D13 D76 D63 D35 D67 1 -0.19742 0.19354 -0.18488 -0.17314 -0.14576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-6.85680270D-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=T Rises=F RFO-DIIS coefs: 0.15308 0.94827 -0.10136 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027961 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 3.27789 -0.00000 -0.00001 0.00000 -0.00000 3.27789 R2 3.23837 -0.00001 -0.00002 -0.00000 -0.00003 3.23835 R3 2.56661 -0.00000 -0.00000 -0.00000 -0.00000 2.56661 R4 2.53120 0.00001 0.00001 0.00001 0.00001 2.53122 R5 2.64682 -0.00000 0.00000 -0.00000 0.00000 2.64682 R6 1.83134 0.00001 0.00002 0.00001 0.00002 1.83137 R7 2.54716 0.00000 0.00002 -0.00001 0.00001 2.54717 R8 2.54393 -0.00001 -0.00001 -0.00001 -0.00002 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00001 -0.00001 2.71737 R10 2.49111 0.00001 0.00001 0.00001 0.00002 2.49112 R11 2.56332 0.00000 -0.00000 0.00001 0.00001 2.56333 R12 2.48333 -0.00000 -0.00001 0.00000 -0.00001 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 -0.00000 2.45687 R14 2.60012 0.00000 0.00001 -0.00001 0.00000 2.60013 R15 2.18950 -0.00001 -0.00000 0.00000 -0.00000 2.18950 R16 2.03510 0.00000 -0.00000 0.00000 -0.00000 2.03510 R17 2.03636 -0.00001 -0.00002 -0.00001 -0.00003 2.03633 R18 2.92367 -0.00000 -0.00002 -0.00000 -0.00002 2.92365 R19 2.05486 -0.00000 -0.00001 -0.00001 -0.00002 2.05483 R20 2.05564 0.00000 0.00000 -0.00001 -0.00000 2.05563 R21 2.95118 -0.00001 -0.00002 -0.00001 -0.00004 2.95114 R22 2.86662 -0.00000 0.00000 -0.00001 -0.00001 2.86661 R23 2.88938 0.00000 -0.00001 0.00001 0.00000 2.88938 R24 2.83257 0.00000 0.00001 0.00001 0.00001 2.83258 R25 2.06075 -0.00000 -0.00000 -0.00000 -0.00001 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00001 -0.00000 -0.00001 2.05752 R28 2.05704 -0.00000 -0.00000 -0.00001 -0.00001 2.05704 R29 2.58321 0.00000 0.00001 -0.00001 0.00000 2.58321 R30 2.03335 -0.00000 -0.00001 -0.00001 -0.00001 2.03333 R31 2.77039 0.00001 0.00002 -0.00002 0.00001 2.77039 R32 2.69882 -0.00001 -0.00002 -0.00001 -0.00004 2.69878 R33 2.64111 -0.00000 0.00000 -0.00001 -0.00000 2.64110 R34 2.64013 0.00000 0.00001 -0.00001 0.00000 2.64013 R35 2.61007 -0.00001 -0.00001 -0.00001 -0.00001 2.61005 R36 2.04338 -0.00000 -0.00001 -0.00000 -0.00001 2.04337 R37 2.64155 -0.00001 -0.00001 -0.00001 -0.00002 2.64153 R38 2.04159 -0.00001 -0.00001 -0.00000 -0.00002 2.04157 R39 2.63947 -0.00001 -0.00001 -0.00001 -0.00001 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00001 -0.00001 2.61238 R41 2.04166 -0.00000 -0.00000 -0.00000 -0.00001 2.04165 R42 2.04076 0.00000 0.00000 -0.00001 -0.00000 2.04076 R43 2.62798 -0.00000 0.00001 -0.00001 -0.00001 2.62798 R44 2.62576 -0.00001 -0.00002 -0.00001 -0.00002 2.62573 R45 2.61305 0.00000 0.00000 -0.00000 -0.00000 2.61304 R46 2.03738 0.00000 0.00000 -0.00000 0.00000 2.03738 R47 2.61275 0.00000 0.00001 -0.00000 0.00000 2.61276 R48 2.62204 -0.00000 -0.00001 -0.00000 -0.00001 2.62203 R49 2.04022 -0.00000 -0.00001 -0.00000 -0.00001 2.04021 R50 2.60775 -0.00001 -0.00001 0.00000 -0.00001 2.60774 R51 2.04090 -0.00001 -0.00001 -0.00001 -0.00002 2.04088 A1 1.56067 0.00000 0.00001 -0.00001 0.00000 1.56067 A2 1.86477 -0.00000 -0.00001 -0.00001 -0.00003 1.86474 A3 1.91598 -0.00000 -0.00002 0.00001 -0.00001 1.91597 A4 2.11969 -0.00000 -0.00002 -0.00001 -0.00003 2.11966 A5 2.24488 0.00001 0.00004 0.00000 0.00004 2.24492 A6 1.78091 0.00000 0.00002 -0.00001 0.00001 1.78092 A7 1.78368 0.00000 0.00001 -0.00001 0.00000 1.78368 A8 1.95957 -0.00000 -0.00001 -0.00000 -0.00001 1.95956 A9 2.01603 -0.00001 -0.00002 0.00000 -0.00002 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 0.00000 2.11951 A11 2.14762 0.00000 0.00002 -0.00000 0.00002 2.14763 A12 1.92814 0.00001 0.00002 0.00000 0.00002 1.92816 A13 2.13676 -0.00000 -0.00002 0.00000 -0.00002 2.13674 A14 2.21824 -0.00000 0.00001 -0.00001 0.00000 2.21824 A15 1.97404 0.00001 0.00001 -0.00001 0.00000 1.97404 A16 1.88672 -0.00000 -0.00001 0.00001 -0.00000 1.88672 A17 1.87854 -0.00000 -0.00003 -0.00001 -0.00004 1.87850 A18 1.92566 0.00000 0.00003 0.00001 0.00004 1.92570 A19 1.89645 -0.00000 -0.00000 -0.00001 -0.00001 1.89643 A20 1.90080 0.00000 -0.00000 0.00000 0.00000 1.90080 A21 1.92038 0.00000 0.00001 -0.00001 -0.00000 1.92038 A22 1.92718 0.00000 0.00001 -0.00001 0.00000 1.92718 A23 1.86250 0.00000 0.00001 -0.00000 0.00001 1.86251 A24 1.90331 -0.00000 -0.00003 0.00000 -0.00003 1.90328 A25 1.93786 0.00000 0.00004 0.00001 0.00005 1.93792 A26 1.91253 -0.00000 -0.00003 0.00001 -0.00003 1.91250 A27 1.93822 -0.00000 -0.00001 0.00001 -0.00000 1.93822 A28 1.91926 -0.00000 0.00001 -0.00000 0.00001 1.91927 A29 1.87952 0.00000 -0.00002 -0.00000 -0.00002 1.87950 A30 1.91683 0.00001 0.00001 0.00001 0.00001 1.91684 A31 1.91404 -0.00000 -0.00001 -0.00000 -0.00001 1.91403 A32 1.89513 0.00000 0.00002 -0.00001 0.00001 1.89514 A33 1.91374 -0.00000 -0.00001 -0.00001 -0.00002 1.91373 A34 1.93110 0.00000 0.00002 0.00001 0.00003 1.93112 A35 1.92707 0.00000 0.00000 0.00001 0.00001 1.92709 A36 1.90100 -0.00000 -0.00001 -0.00000 -0.00001 1.90099 A37 1.89441 0.00000 0.00000 -0.00000 0.00000 1.89441 A38 1.89588 -0.00000 -0.00000 -0.00000 -0.00001 1.89587 A39 1.98503 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14219 -0.00000 -0.00001 -0.00002 -0.00003 2.14216 A41 2.15595 0.00000 0.00001 0.00002 0.00002 2.15597 A42 1.92917 -0.00000 -0.00001 0.00001 -0.00000 1.92916 A43 2.11098 0.00000 0.00002 -0.00002 -0.00000 2.11098 A44 2.24270 0.00000 -0.00001 0.00001 0.00000 2.24270 A45 1.99028 0.00000 0.00001 -0.00000 0.00001 1.99028 A46 2.08533 -0.00000 -0.00001 0.00000 -0.00000 2.08533 A47 2.20752 0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.11673 0.00000 0.00000 -0.00000 0.00000 2.11673 A49 2.09139 0.00000 -0.00001 0.00001 0.00000 2.09139 A50 2.07506 -0.00000 0.00001 -0.00001 -0.00000 2.07506 A51 2.10858 -0.00000 -0.00001 0.00001 -0.00000 2.10858 A52 2.09496 0.00000 -0.00000 0.00001 0.00000 2.09496 A53 2.07946 0.00000 0.00001 -0.00001 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 0.00000 2.09217 A55 2.10306 -0.00000 -0.00000 -0.00000 -0.00001 2.10305 A56 2.08791 0.00000 0.00000 0.00000 0.00001 2.08792 A57 2.09469 0.00000 0.00000 0.00001 0.00001 2.09470 A58 2.09840 -0.00000 -0.00001 -0.00000 -0.00002 2.09838 A59 2.09009 0.00000 0.00001 -0.00000 0.00001 2.09010 A60 2.09331 -0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08815 0.00000 0.00001 0.00000 0.00001 2.08816 A62 2.10173 -0.00000 -0.00001 -0.00000 -0.00001 2.10172 A63 2.10710 -0.00000 -0.00001 0.00000 -0.00001 2.10710 A64 2.07833 0.00000 0.00000 0.00001 0.00001 2.07834 A65 2.09773 0.00000 0.00001 -0.00001 -0.00000 2.09773 A66 2.10060 0.00001 0.00001 -0.00000 0.00000 2.10060 A67 2.13659 -0.00001 -0.00000 0.00000 -0.00000 2.13658 A68 2.04600 0.00000 -0.00000 0.00000 -0.00000 2.04600 A69 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08739 0.00000 0.00001 0.00001 0.00002 2.08740 A71 2.10556 -0.00000 -0.00001 -0.00001 -0.00001 2.10555 A72 2.07184 0.00000 0.00000 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D115 0.00620 0.00000 0.00001 0.00000 0.00001 0.00621 D116 3.13925 -0.00000 -0.00000 0.00001 0.00000 3.13926 D117 -0.00624 -0.00000 -0.00003 0.00000 -0.00003 -0.00627 D118 3.12995 -0.00000 -0.00001 -0.00000 -0.00001 3.12994 D119 -3.13915 -0.00000 -0.00002 -0.00000 -0.00002 -3.13917 D120 -0.00296 -0.00000 -0.00000 -0.00001 -0.00001 -0.00296 D121 3.11707 -0.00000 0.00002 -0.00002 0.00000 3.11708 D122 0.00079 0.00000 0.00004 -0.00001 0.00003 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00001 -0.00001 -0.01926 D124 -3.13554 0.00000 0.00002 -0.00000 0.00002 -3.13552 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001807 0.000006 NO RMS Displacement 0.000280 0.000004 NO Predicted change in Energy=-5.635861D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905006 8.064217 6.675664 2 9 0 -1.752118 11.004205 3.035842 3 9 0 2.296312 9.258837 -0.100030 4 8 0 1.182290 8.323125 4.443751 5 7 0 1.088872 11.261526 5.002185 6 7 0 2.345362 11.046989 5.440420 7 7 0 2.230235 12.965914 4.247795 8 7 0 -0.469172 7.321265 6.504801 9 7 0 3.560780 4.031895 12.060171 10 6 0 2.985837 12.095703 4.963176 11 6 0 1.043411 12.403309 4.290517 12 6 0 0.041188 10.303142 5.229388 13 6 0 0.060688 9.131454 4.219250 14 6 0 -1.251241 8.299379 4.378393 15 6 0 -1.236343 7.070965 3.468120 16 6 0 -1.416643 7.872522 5.805717 17 6 0 -2.172763 7.350902 8.051028 18 6 0 -0.872580 7.022499 7.785885 19 6 0 2.813040 4.542597 11.337327 20 6 0 0.073912 6.393698 8.712170 21 6 0 -0.174336 6.353377 10.086966 22 6 0 0.717558 5.746492 10.949449 23 6 0 1.888251 5.170135 10.448211 24 6 0 2.150182 5.213577 9.076939 25 6 0 1.249490 5.820086 8.221389 26 6 0 0.169063 9.642202 2.794990 27 6 0 1.207081 9.217034 1.972977 28 6 0 1.289274 9.684053 0.674065 29 6 0 0.369455 10.570391 0.144963 30 6 0 -0.666725 11.007049 0.957900 31 6 0 -0.744694 10.537909 2.253318 32 1 0 4.037251 12.242147 5.144437 33 1 0 0.133827 12.770067 3.844062 34 1 0 1.064402 7.914931 5.314768 35 1 0 -2.087829 8.945183 4.109618 36 1 0 -2.732575 7.191814 8.956051 37 1 0 -1.064011 6.817267 10.490085 38 1 0 0.522187 5.721234 12.011689 39 1 0 3.056728 4.769655 8.691765 40 1 0 1.444427 5.849658 7.159619 41 1 0 1.945711 8.532886 2.358647 42 1 0 0.472437 10.911548 -0.874159 43 1 0 -1.409248 11.707126 0.604451 44 1 0 -0.911005 10.826170 5.183061 45 1 0 0.174107 9.901041 6.231358 46 1 0 -0.369807 6.455018 3.699059 47 1 0 -2.138574 6.477953 3.608802 48 1 0 -1.178048 7.372863 2.423911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818816 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664167 4.216770 4.771011 0.000000 5 N 5.382785 3.464671 5.612599 2.992454 0.000000 6 N 6.163531 4.751122 5.822068 3.124983 1.347903 7 N 7.502791 4.601767 5.714050 4.763621 2.185578 8 N 2.552344 5.219547 7.417943 2.824708 4.495666 9 N 9.330537 12.580879 13.296251 9.059896 10.401589 10 C 7.340812 5.230124 5.844596 4.213660 2.072643 11 C 6.332980 3.368484 5.543859 4.085422 1.346182 12 C 3.972978 2.918746 5.880378 2.416569 1.437972 13 C 3.996036 2.862501 4.865225 1.400639 2.491457 14 C 2.840368 3.060948 5.793269 2.434525 3.826168 15 C 3.749576 3.990396 5.477055 2.893017 5.031976 16 C 1.734583 4.194305 7.112367 2.968577 4.290527 17 C 1.713659 6.218976 9.489605 5.021360 5.935208 18 C 2.539394 6.260230 8.788102 4.133277 5.437429 19 C 8.174898 11.467681 12.382369 8.029516 9.394189 20 C 3.976424 7.537365 9.529059 4.813585 6.204022 21 C 4.692602 8.592901 10.877531 6.129129 7.179180 22 C 6.063007 9.816721 11.701282 7.012782 8.119324 23 C 6.751529 10.110978 11.320309 6.818598 8.209949 24 C 6.280701 9.233319 10.030067 5.663262 7.369375 25 C 4.968423 7.923045 9.064594 4.532137 6.324425 26 C 5.196111 2.367276 3.612934 2.342010 2.887900 27 C 6.352441 3.616700 2.342121 2.627624 3.656504 28 C 7.499002 4.070731 1.339462 4.009252 4.610987 29 C 7.723539 3.611986 2.343710 4.918383 4.958612 30 C 6.809037 2.344339 3.599313 4.772155 4.416234 31 C 5.508470 1.358189 4.052406 3.662859 3.382581 32 H 8.245889 6.284541 6.279764 4.899030 3.110432 33 H 6.276742 2.707079 5.706220 4.608058 2.128158 34 H 4.198871 4.761292 5.713468 0.969118 3.361251 35 H 2.833455 2.346331 6.086067 3.345487 4.031569 36 H 2.447649 7.109465 10.562902 6.080040 6.840985 37 H 4.415196 8.577277 11.375569 6.623566 7.382641 38 H 6.760797 10.660585 12.741895 8.029898 8.952604 39 H 7.103596 9.694539 9.900841 5.846904 7.722037 40 H 4.904697 7.334357 8.065402 3.682756 5.836888 41 H 6.510433 4.498883 2.587473 2.230351 3.894604 42 H 8.747242 4.499482 2.580165 5.956845 5.918944 43 H 7.236553 2.554078 4.496842 5.736528 5.077325 44 H 3.719178 2.312946 6.376086 3.345699 2.054692 45 H 3.612791 3.890840 6.708402 2.588782 2.049044 46 H 4.228112 4.800598 5.422423 2.540353 5.189258 47 H 3.536848 4.578710 6.415369 3.889722 5.936371 48 H 4.640879 3.727017 4.690240 3.248684 5.187304 6 7 8 9 10 6 N 0.000000 7 N 2.262274 0.000000 8 N 4.789104 6.651536 0.000000 9 N 9.721620 11.942373 7.610690 0.000000 10 C 1.318246 1.356456 6.091711 10.757458 0.000000 11 C 2.203850 1.314115 5.746140 11.695522 2.078488 12 C 2.430444 3.584105 3.283098 9.918451 3.457615 13 C 3.221841 4.405772 2.963322 9.986801 4.230449 14 C 4.648958 5.823597 2.467782 10.018816 5.718993 15 C 5.703274 6.882985 3.142075 10.299111 6.731270 16 C 4.935926 6.455191 1.300117 8.868108 6.158488 17 C 6.394512 8.085749 2.300852 7.743548 7.658925 18 C 5.661526 7.580879 1.375927 6.846014 6.970830 19 C 8.792005 11.025126 6.468943 1.158635 9.884790 20 C 6.125108 8.232521 2.455158 5.380099 7.419376 21 C 7.068894 9.143496 3.722317 4.820156 8.319509 22 C 7.816291 9.965962 4.862420 3.501065 9.016264 23 C 7.734620 9.966760 5.072996 2.586766 8.902461 24 C 6.876850 9.133771 4.233115 3.505115 8.061329 25 C 6.021232 8.234936 2.855523 4.824514 7.281087 26 C 3.702432 4.172066 4.422306 11.350016 4.319134 27 C 4.082594 4.502859 5.190490 11.583481 4.515750 28 C 5.068634 4.942425 6.532410 12.913173 5.204888 29 C 5.672144 5.102378 7.190803 13.960970 5.690976 30 C 5.400671 4.801348 6.662743 13.776248 5.528890 31 C 4.468245 4.327048 5.338334 12.531547 4.866920 32 H 2.092486 2.143155 6.809810 10.745354 1.076927 33 H 3.226181 2.143894 6.093651 12.474137 3.137060 34 H 3.386212 5.292450 2.029893 8.173759 4.614584 35 H 5.083483 5.901783 3.315729 10.920553 6.032945 36 H 7.280623 8.951949 3.338919 7.695906 8.525926 37 H 7.417108 9.360775 4.060829 5.622469 8.649270 38 H 8.652699 10.755504 5.819683 3.476962 9.817584 39 H 7.105083 9.360055 4.870883 3.484898 8.220607 40 H 5.547935 7.728992 2.501255 5.639027 6.798043 41 H 3.997218 4.827170 4.948765 10.816050 4.534214 42 H 6.587875 5.791778 8.259892 14.972120 6.464819 43 H 6.157878 5.301352 7.411723 14.657553 6.202116 44 H 3.273976 3.914156 3.771813 10.651464 4.104320 45 H 2.579366 4.189944 2.672792 8.938204 3.785585 46 H 5.611655 7.032290 2.938102 9.551399 6.683986 47 H 6.658573 7.847830 3.447447 10.482914 7.723538 48 H 5.917173 6.798908 4.142322 11.246158 6.789037 11 12 13 14 15 11 C 0.000000 12 C 2.509309 0.000000 13 C 3.416996 1.547130 0.000000 14 C 4.702701 2.531725 1.561677 0.000000 15 C 5.857261 3.896295 2.547960 1.528993 0.000000 16 C 5.373615 2.892290 2.506850 1.498939 2.477774 17 C 7.071919 4.645316 4.779247 3.903468 4.685968 18 C 6.696397 4.258318 4.247301 3.658525 4.333332 19 C 10.704201 8.841604 8.905059 8.891488 9.204052 20 C 7.523721 5.235895 5.261352 4.916226 5.447525 21 C 8.466605 6.264436 6.496387 6.126537 6.741804 22 C 9.421293 7.344360 7.562078 7.319301 7.844886 23 C 9.536759 7.549538 7.604736 7.516068 7.880224 24 C 8.707872 6.719760 6.581254 6.570251 6.810088 25 C 7.670271 5.523573 5.328746 5.212405 5.507961 26 C 3.259571 2.525765 1.516946 2.515473 3.006581 27 C 3.943366 3.625347 2.523347 3.559700 3.579299 28 C 4.531394 4.763607 3.792509 4.700381 4.584071 29 C 4.582513 5.102015 4.331938 5.070117 5.086054 30 C 3.997556 4.386597 3.831891 4.401467 4.703023 31 C 3.290473 3.087023 2.547870 3.127867 3.706368 32 H 3.117407 4.442463 5.132780 6.640812 7.573767 33 H 1.077579 2.830800 3.658636 4.710730 5.873539 34 H 4.603811 2.599578 1.920294 2.527212 3.068520 35 H 4.668622 2.762363 2.159361 1.090496 2.156210 36 H 7.948896 5.591256 5.831107 4.937205 5.689526 37 H 8.606959 6.406850 6.778184 6.291620 7.028659 38 H 10.224397 8.199076 8.518491 8.249793 8.826482 39 H 9.038645 7.190342 6.928560 7.044341 7.142336 40 H 7.165397 5.052563 4.618516 4.582901 4.722847 41 H 4.418873 3.873262 2.715407 3.788721 3.673365 42 H 5.406038 6.148936 5.411200 6.114229 6.043624 43 H 4.481885 5.046283 4.675635 5.087273 5.452016 44 H 2.665285 1.087372 2.178344 2.673560 4.141067 45 H 3.283885 1.087795 2.157245 2.833799 4.199307 46 H 6.142408 4.161596 2.760296 2.154087 1.087939 47 H 6.760149 4.691453 3.500067 2.167308 1.088795 48 H 5.807279 4.236008 2.801847 2.164206 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425949 0.000000 18 C 2.222523 1.366977 0.000000 19 C 7.718635 6.598831 5.687394 0.000000 20 C 3.585547 2.529999 1.466030 4.221474 0.000000 21 C 4.709588 3.022219 2.496046 3.710356 1.397610 22 C 5.960939 4.396467 3.763624 2.447624 2.416313 23 C 6.306978 5.195581 4.259275 1.428134 2.793344 24 C 5.522058 4.930366 3.751814 2.449275 2.415914 25 C 4.142008 3.752897 2.477628 3.712915 1.397097 26 C 3.835455 6.193557 5.732094 10.294082 6.750916 27 C 4.835446 7.200590 6.552165 10.588697 7.394053 28 C 6.077622 8.476372 7.895281 11.935727 8.770101 29 C 6.520183 8.906956 8.515508 12.945054 9.535678 30 C 5.821424 8.120840 7.908249 12.713395 9.053191 31 C 4.491697 6.768297 6.556200 11.450784 7.717602 32 H 7.019678 8.422400 7.637304 9.956589 7.914616 33 H 5.498909 7.237836 7.041688 11.446330 8.022478 34 H 2.529509 4.276036 3.264162 7.120505 3.851956 35 H 2.116092 4.252489 4.323018 9.779625 5.689173 36 H 3.481327 1.075995 2.203982 6.591106 2.927941 37 H 4.814687 2.731866 2.718725 4.574218 2.152965 38 H 6.848444 5.060178 4.636387 2.663074 3.397055 39 H 6.161827 5.866938 4.619025 2.666446 3.396340 40 H 3.756428 4.016516 2.671383 4.586366 2.141193 41 H 4.860432 7.124754 6.299122 9.863638 6.960389 42 H 7.577932 9.966657 9.588021 13.970052 10.605070 43 H 6.461998 8.660898 8.591084 13.577659 9.806497 44 H 3.060623 4.679184 4.609131 9.551272 5.750781 45 H 2.612766 3.914359 3.434838 7.857978 4.297200 46 H 2.746487 4.795091 4.156556 8.492997 5.033084 47 H 2.700452 4.527316 4.398556 9.380522 5.562964 48 H 3.426835 5.714402 5.382084 10.167998 6.486014 21 22 23 24 25 21 C 0.000000 22 C 1.381181 0.000000 23 C 2.405166 1.397837 0.000000 24 C 2.778972 2.417169 1.396740 0.000000 25 C 2.406669 2.780409 2.406073 1.382413 0.000000 26 C 8.006698 9.053872 9.029219 7.937282 6.724709 27 C 8.714680 9.636458 9.416527 8.208738 7.112222 28 C 10.091494 11.018836 10.782772 9.556914 8.479028 29 C 10.813063 11.837571 11.731430 10.566298 9.411085 30 C 10.258604 11.376324 11.430813 10.364270 9.128787 31 C 8.899531 10.035863 10.144046 9.126370 7.864636 32 H 8.766052 9.322663 9.097339 8.272025 7.647360 33 H 8.957830 10.007890 10.220164 9.410060 8.289025 34 H 5.171731 6.047484 5.879190 4.757118 3.587629 35 H 6.790258 8.055129 8.380809 7.520632 6.149032 36 H 2.920023 4.238633 5.259826 5.269664 4.275302 37 H 1.081305 2.128746 3.380924 3.860031 3.390227 38 H 2.142267 1.080353 2.148093 3.394237 3.860714 39 H 3.859344 3.394564 2.147284 1.080394 2.142608 40 H 3.382822 3.860284 3.387266 2.139815 1.079922 41 H 8.304924 9.114506 8.760847 7.496337 6.497365 42 H 11.888713 12.904867 12.773584 11.589050 10.452550 43 H 10.959276 12.127301 12.268063 11.252501 9.987185 44 H 6.678087 7.855353 8.218782 7.485610 6.241799 45 H 5.251004 6.309991 6.565182 5.828767 4.665926 46 H 6.391705 7.365631 7.231929 6.067381 4.845279 47 H 6.770551 7.910602 8.043832 7.063470 5.760879 48 H 7.795460 8.883873 8.868123 7.746123 6.474165 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815019 2.423805 1.382611 0.000000 30 C 2.436442 2.783108 2.378406 1.387518 0.000000 31 C 1.389478 2.373337 2.712957 2.384857 1.379957 32 H 5.219434 5.217214 5.837760 6.422012 6.417161 33 H 3.299293 4.156547 4.572464 4.310155 3.475493 34 H 3.183454 3.589344 4.971567 5.853316 5.616075 35 H 2.703266 3.936441 4.873785 4.939437 4.025439 36 H 7.237581 8.269566 9.538229 9.933410 9.099130 37 H 8.289465 9.135527 10.493362 11.097852 10.419917 38 H 10.022287 10.652015 12.034703 12.820173 12.310142 39 H 8.176325 8.266951 9.568632 10.673229 10.610460 40 H 5.921143 6.188441 7.535852 8.523279 8.337684 41 H 2.139499 1.078134 2.143341 3.396529 3.861140 42 H 3.894346 3.393710 2.137982 1.079631 2.159456 43 H 3.399034 3.862461 3.373380 2.160342 1.079988 44 H 2.875972 4.168963 5.145552 5.204559 4.236081 45 H 3.446107 4.434942 5.672230 6.126206 5.453404 46 H 3.356467 3.618655 4.725442 5.487660 5.321945 47 H 3.999994 4.622974 5.535512 5.919159 5.450351 48 H 2.665015 3.048466 3.806735 4.220492 3.951954 31 32 33 34 35 31 C 0.000000 32 H 5.842087 0.000000 33 H 2.878332 4.148059 0.000000 34 H 4.418746 5.252775 5.157644 0.000000 35 H 2.790455 7.032597 4.431254 3.528508 0.000000 36 H 7.750784 9.266326 8.091081 5.310261 5.194026 37 H 9.043753 9.166687 9.002236 5.702536 6.803424 38 H 10.955872 10.101343 10.795693 7.067889 8.924615 39 H 9.443366 8.329652 9.800519 5.026553 8.055903 40 H 7.130479 7.186627 7.784771 2.795219 5.600144 41 H 3.357006 5.088592 4.841806 3.145985 4.416485 42 H 3.376704 7.120526 5.082358 6.901663 5.937979 43 H 2.127784 7.110701 3.742460 6.533511 4.513867 44 H 2.948584 5.147011 2.581342 3.520639 2.464814 45 H 4.132142 4.646080 3.732575 2.361651 3.245273 46 H 4.347495 7.416342 6.336760 2.607453 3.053045 47 H 4.501498 8.586322 6.694016 3.903112 2.518058 48 H 3.199127 7.636132 5.733032 3.698577 2.478205 36 37 38 39 40 36 H 0.000000 37 H 2.297314 0.000000 38 H 4.700320 2.456133 0.000000 39 H 6.281142 4.940360 4.283842 0.000000 40 H 4.740875 4.280249 4.940608 2.472528 0.000000 41 H 8.198205 8.838668 10.154458 7.450144 5.522710 42 H 10.988246 12.176611 13.891973 11.657973 9.545108 43 H 9.585846 11.034295 13.026374 11.553272 9.242490 44 H 5.546360 6.652760 8.645494 8.045825 5.849831 45 H 4.817952 5.401791 7.141720 6.379203 4.346158 46 H 5.810465 6.836020 8.392491 6.285595 3.953907 47 H 5.427293 6.972939 8.846513 7.466322 5.083400 48 H 6.717007 8.086090 9.876445 7.999751 5.623563 41 42 43 44 45 41 H 0.000000 42 H 4.275466 0.000000 43 H 4.940521 2.521898 0.000000 44 H 4.625721 6.213785 4.689136 0.000000 45 H 4.473066 7.183210 6.118091 1.769819 0.000000 46 H 3.387605 6.440836 6.183986 4.647809 4.310853 47 H 4.739939 6.824301 6.074725 4.784581 4.893243 48 H 3.332834 5.111131 4.706349 4.428267 4.766199 46 47 48 46 H 0.000000 47 H 1.771217 0.000000 48 H 1.766832 1.768457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395159 0.0704344 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3140739962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2742713980 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000184 -0.000064 0.000098 Rot= 1.000000 0.000003 -0.000004 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000578 -0.000000332 -0.000002516 2 9 0.000001674 -0.000002143 -0.000001176 3 9 0.000001964 0.000001671 0.000001340 4 8 0.000001775 -0.000000328 0.000000421 5 7 -0.000001579 0.000001080 0.000001737 6 7 0.000000381 0.000002349 0.000000369 7 7 -0.000000769 0.000000263 0.000002690 8 7 0.000002191 0.000001868 -0.000001668 9 7 -0.000002884 0.000000707 0.000000264 10 6 -0.000002201 0.000001324 0.000002099 11 6 0.000000373 0.000000601 -0.000000275 12 6 0.000000238 -0.000001092 -0.000001212 13 6 -0.000000009 -0.000000604 0.000000492 14 6 0.000000246 -0.000002008 -0.000000001 15 6 0.000001766 -0.000000767 -0.000000403 16 6 -0.000004020 -0.000001389 -0.000005272 17 6 -0.000002892 -0.000000382 -0.000002433 18 6 0.000000207 -0.000003462 0.000001313 19 6 0.000002643 -0.000000447 0.000002374 20 6 -0.000000827 -0.000000631 -0.000000224 21 6 -0.000002439 -0.000000370 0.000000438 22 6 0.000000000 -0.000001099 0.000000294 23 6 -0.000002102 -0.000000319 -0.000000214 24 6 -0.000000022 -0.000000095 0.000001348 25 6 0.000001923 -0.000000036 -0.000000192 26 6 -0.000000247 0.000000369 -0.000000235 27 6 0.000001909 0.000000613 -0.000000347 28 6 0.000003849 0.000000096 0.000000690 29 6 -0.000000043 0.000001493 0.000000861 30 6 0.000001555 -0.000000666 0.000000710 31 6 -0.000001110 0.000002438 0.000000398 32 1 -0.000001330 0.000001850 0.000002288 33 1 -0.000002438 0.000000873 0.000000205 34 1 0.000000971 0.000000524 0.000001381 35 1 -0.000000222 0.000000006 -0.000000705 36 1 -0.000001493 -0.000002145 -0.000000181 37 1 -0.000003044 -0.000001108 -0.000000942 38 1 -0.000002086 -0.000000972 0.000000230 39 1 0.000000433 0.000000338 0.000000494 40 1 0.000000289 0.000000020 -0.000001410 41 1 0.000002351 0.000000518 0.000001355 42 1 0.000002052 0.000001637 -0.000000601 43 1 0.000000524 0.000000556 -0.000000811 44 1 -0.000002320 0.000000679 -0.000000456 45 1 -0.000001367 -0.000000794 0.000001360 46 1 0.000002059 -0.000000355 -0.000000543 47 1 0.000001284 -0.000000731 -0.000001387 48 1 0.000002210 0.000000398 -0.000001949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005272 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003428 RMS 0.000000841 Search for a local minimum. Step number 180 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 DE= -5.18D-09 DEPred=-5.64D-09 R= 9.20D-01 Trust test= 9.20D-01 RLast= 8.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00077 0.00186 0.00387 0.00414 Eigenvalues --- 0.00445 0.00557 0.00677 0.00850 0.01125 Eigenvalues --- 0.01314 0.01483 0.01564 0.01734 0.01821 Eigenvalues --- 0.01908 0.02006 0.02043 0.02094 0.02121 Eigenvalues --- 0.02156 0.02162 0.02199 0.02226 0.02286 Eigenvalues --- 0.02297 0.02321 0.02344 0.02392 0.02565 Eigenvalues --- 0.02722 0.02985 0.03328 0.03713 0.03811 Eigenvalues --- 0.04154 0.04406 0.04832 0.04975 0.05371 Eigenvalues --- 0.05459 0.05545 0.05649 0.05755 0.06027 Eigenvalues --- 0.07412 0.07900 0.08347 0.08740 0.10087 Eigenvalues --- 0.11558 0.11956 0.12884 0.13134 0.13712 Eigenvalues --- 0.14080 0.14755 0.14819 0.15128 0.15223 Eigenvalues --- 0.15590 0.15650 0.15852 0.16085 0.16540 Eigenvalues --- 0.17308 0.17792 0.17979 0.18817 0.19881 Eigenvalues --- 0.20216 0.21283 0.21441 0.21746 0.22125 Eigenvalues --- 0.22183 0.22419 0.22662 0.23077 0.23703 Eigenvalues --- 0.24206 0.24681 0.24869 0.25221 0.25814 Eigenvalues --- 0.26421 0.27550 0.28114 0.29052 0.30071 Eigenvalues --- 0.30917 0.31702 0.33138 0.33678 0.34317 Eigenvalues --- 0.35389 0.35980 0.37097 0.38011 0.39052 Eigenvalues --- 0.39828 0.41560 0.42667 0.43188 0.43744 Eigenvalues --- 0.44352 0.44858 0.45167 0.46286 0.46786 Eigenvalues --- 0.47449 0.47560 0.48037 0.48232 0.48976 Eigenvalues --- 0.49247 0.49903 0.50007 0.50296 0.51621 Eigenvalues --- 0.52026 0.53077 0.54197 0.55096 0.57284 Eigenvalues --- 0.58538 0.59929 0.60362 0.60599 0.62401 Eigenvalues --- 0.63000 0.63600 0.63866 0.65041 0.66896 Eigenvalues --- 0.72154 0.75374 1.30244 Eigenvalue 1 is 8.57D-11 Eigenvector: D35 D32 D14 D16 D15 1 0.26814 0.24984 0.24124 0.23335 0.22576 D33 D34 D38 D30 D31 1 0.22241 0.22167 0.21152 0.20410 0.20336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.37806790D-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: 0.86542 0.13458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083436 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00007 -0.00007 3.27781 R2 3.23835 0.00000 0.00000 -0.00004 -0.00003 3.23831 R3 2.56661 -0.00000 0.00000 -0.00003 -0.00002 2.56658 R4 2.53122 -0.00000 -0.00000 0.00001 0.00001 2.53122 R5 2.64682 0.00000 -0.00000 -0.00004 -0.00004 2.64678 R6 1.83137 0.00000 -0.00000 0.00018 0.00018 1.83155 R7 2.54717 0.00000 -0.00000 -0.00011 -0.00011 2.54705 R8 2.54392 0.00000 0.00000 -0.00001 -0.00001 2.54391 R9 2.71737 0.00000 0.00000 -0.00000 -0.00000 2.71737 R10 2.49112 -0.00000 -0.00000 0.00006 0.00006 2.49118 R11 2.56333 -0.00000 -0.00000 -0.00008 -0.00009 2.56324 R12 2.48332 0.00000 0.00000 0.00006 0.00006 2.48338 R13 2.45687 0.00000 0.00000 0.00018 0.00018 2.45704 R14 2.60013 0.00000 -0.00000 -0.00002 -0.00002 2.60010 R15 2.18950 -0.00000 0.00000 0.00001 0.00001 2.18951 R16 2.03510 0.00000 0.00000 -0.00004 -0.00004 2.03506 R17 2.03633 0.00000 0.00000 0.00005 0.00005 2.03638 R18 2.92365 0.00000 0.00000 -0.00019 -0.00018 2.92347 R19 2.05483 0.00000 0.00000 -0.00002 -0.00001 2.05482 R20 2.05563 0.00000 0.00000 -0.00004 -0.00004 2.05560 R21 2.95114 0.00000 0.00000 0.00017 0.00017 2.95131 R22 2.86661 0.00000 0.00000 0.00008 0.00008 2.86670 R23 2.88938 0.00000 -0.00000 0.00002 0.00002 2.88939 R24 2.83258 -0.00000 -0.00000 0.00012 0.00012 2.83270 R25 2.06074 0.00000 0.00000 0.00010 0.00010 2.06084 R26 2.05591 0.00000 0.00000 0.00007 0.00007 2.05597 R27 2.05752 0.00000 0.00000 0.00012 0.00012 2.05765 R28 2.05704 0.00000 0.00000 0.00002 0.00002 2.05705 R29 2.58321 0.00000 -0.00000 -0.00004 -0.00004 2.58317 R30 2.03333 0.00000 0.00000 -0.00001 -0.00000 2.03333 R31 2.77039 0.00000 -0.00000 0.00006 0.00006 2.77045 R32 2.69878 0.00000 0.00000 0.00013 0.00014 2.69892 R33 2.64110 0.00000 0.00000 -0.00002 -0.00002 2.64109 R34 2.64013 0.00000 -0.00000 0.00008 0.00008 2.64021 R35 2.61005 0.00000 0.00000 -0.00001 -0.00001 2.61004 R36 2.04337 0.00000 0.00000 0.00001 0.00002 2.04339 R37 2.64153 0.00000 0.00000 -0.00005 -0.00004 2.64149 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R39 2.63946 0.00000 0.00000 0.00008 0.00008 2.63954 R40 2.61238 0.00000 0.00000 0.00009 0.00009 2.61247 R41 2.04165 0.00000 0.00000 0.00002 0.00002 2.04167 R42 2.04076 0.00000 0.00000 0.00006 0.00006 2.04082 R43 2.62798 0.00000 0.00000 0.00006 0.00006 2.62804 R44 2.62573 0.00000 0.00000 -0.00002 -0.00001 2.62572 R45 2.61304 0.00000 0.00000 0.00002 0.00002 2.61307 R46 2.03738 0.00000 -0.00000 0.00003 0.00003 2.03741 R47 2.61276 0.00000 -0.00000 0.00002 0.00002 2.61277 R48 2.62203 0.00000 0.00000 0.00001 0.00001 2.62203 R49 2.04021 0.00000 0.00000 0.00005 0.00005 2.04026 R50 2.60774 -0.00000 0.00000 0.00007 0.00007 2.60781 R51 2.04088 0.00000 0.00000 0.00002 0.00002 2.04090 A1 1.56067 0.00000 -0.00000 0.00008 0.00008 1.56075 A2 1.86474 0.00000 0.00000 -0.00001 -0.00001 1.86473 A3 1.91597 -0.00000 0.00000 0.00004 0.00005 1.91601 A4 2.11966 0.00000 0.00000 0.00002 0.00003 2.11969 A5 2.24492 0.00000 -0.00001 -0.00002 -0.00003 2.24489 A6 1.78092 0.00000 -0.00000 -0.00004 -0.00004 1.78087 A7 1.78368 0.00000 -0.00000 -0.00005 -0.00005 1.78363 A8 1.95956 0.00000 0.00000 -0.00007 -0.00007 1.95949 A9 2.01601 0.00000 0.00000 0.00006 0.00006 2.01607 A10 2.11951 0.00000 -0.00000 -0.00005 -0.00006 2.11945 A11 2.14763 -0.00000 -0.00000 0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 0.00000 0.00000 0.00009 0.00009 2.13683 A14 2.21824 0.00000 -0.00000 -0.00008 -0.00008 2.21817 A15 1.97404 0.00000 -0.00000 -0.00019 -0.00019 1.97385 A16 1.88672 -0.00000 0.00000 0.00002 0.00002 1.88675 A17 1.87850 0.00000 0.00000 -0.00010 -0.00010 1.87840 A18 1.92570 -0.00000 -0.00001 0.00004 0.00004 1.92574 A19 1.89643 -0.00000 0.00000 0.00018 0.00018 1.89661 A20 1.90080 0.00000 -0.00000 0.00005 0.00005 1.90085 A21 1.92038 -0.00000 0.00000 -0.00001 -0.00001 1.92037 A22 1.92718 0.00000 -0.00000 0.00004 0.00004 1.92723 A23 1.86251 0.00000 -0.00000 0.00018 0.00018 1.86269 A24 1.90328 0.00000 0.00000 -0.00007 -0.00006 1.90321 A25 1.93792 -0.00000 -0.00001 -0.00008 -0.00009 1.93783 A26 1.91250 -0.00000 0.00000 -0.00007 -0.00007 1.91243 A27 1.93822 -0.00000 0.00000 0.00016 0.00016 1.93838 A28 1.91927 0.00000 -0.00000 0.00012 0.00012 1.91939 A29 1.87950 -0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91684 -0.00000 -0.00000 0.00003 0.00003 1.91687 A31 1.91403 0.00000 0.00000 -0.00010 -0.00010 1.91393 A32 1.89514 -0.00000 -0.00000 -0.00023 -0.00023 1.89491 A33 1.91373 0.00000 0.00000 0.00002 0.00002 1.91374 A34 1.93112 -0.00000 -0.00000 -0.00007 -0.00008 1.93105 A35 1.92709 -0.00000 -0.00000 0.00007 0.00007 1.92716 A36 1.90099 0.00000 0.00000 0.00002 0.00002 1.90101 A37 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0.00000 0.00002 0.00003 -1.09964 D62 0.99981 -0.00000 0.00000 0.00001 0.00001 0.99982 D63 2.30278 -0.00000 -0.00002 -0.00059 -0.00061 2.30217 D64 -0.84488 0.00000 -0.00001 -0.00042 -0.00043 -0.84531 D65 -1.84243 -0.00000 -0.00002 -0.00029 -0.00031 -1.84273 D66 1.29310 0.00000 -0.00001 -0.00012 -0.00013 1.29297 D67 0.25040 -0.00000 -0.00002 -0.00053 -0.00055 0.24985 D68 -2.89726 0.00000 -0.00001 -0.00036 -0.00037 -2.89763 D69 -0.01063 0.00000 0.00001 -0.00014 -0.00014 -0.01076 D70 -3.14017 -0.00000 0.00000 -0.00031 -0.00031 -3.14048 D71 3.10261 0.00000 0.00000 -0.00005 -0.00005 3.10256 D72 -0.02694 0.00000 0.00000 -0.00023 -0.00022 -0.02716 D73 2.88008 -0.00000 -0.00001 -0.00004 -0.00005 2.88004 D74 -0.26212 -0.00000 -0.00001 0.00014 0.00013 -0.26198 D75 -0.27415 0.00000 -0.00001 0.00014 0.00014 -0.27401 D76 2.86684 0.00000 -0.00000 0.00032 0.00032 2.86716 D77 3.13004 0.00000 -0.00000 0.00024 0.00024 3.13028 D78 -0.03218 0.00000 -0.00000 0.00010 0.00010 -0.03208 D79 -0.01095 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.005679 0.000006 NO RMS Displacement 0.000834 0.000004 NO Predicted change in Energy=-1.687184D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904729 8.064623 6.675598 2 9 0 -1.752705 11.003405 3.036027 3 9 0 2.295937 9.260414 -0.100846 4 8 0 1.182648 8.323259 4.443487 5 7 0 1.089355 11.260939 5.002172 6 7 0 2.345304 11.046427 5.441783 7 7 0 2.231541 12.965233 4.248781 8 7 0 -0.469179 7.320752 6.504664 9 7 0 3.561055 4.032680 12.060549 10 6 0 2.986271 12.095169 4.965175 11 6 0 1.044646 12.402618 4.290300 12 6 0 0.041196 10.302991 5.229010 13 6 0 0.060925 9.131371 4.218947 14 6 0 -1.250974 8.299088 4.378137 15 6 0 -1.236208 7.070652 3.467876 16 6 0 -1.416567 7.872303 5.805525 17 6 0 -2.172739 7.351135 8.050986 18 6 0 -0.872689 7.022341 7.785785 19 6 0 2.813101 4.543018 11.337659 20 6 0 0.073747 6.393592 8.712212 21 6 0 -0.174391 6.353600 10.087028 22 6 0 0.717596 5.747010 10.949611 23 6 0 1.888216 5.170477 10.448471 24 6 0 2.150060 5.213493 9.077126 25 6 0 1.249329 5.819870 8.221446 26 6 0 0.169015 9.642273 2.794673 27 6 0 1.207066 9.217653 1.972370 28 6 0 1.288781 9.684907 0.673499 29 6 0 0.368455 10.570883 0.144648 30 6 0 -0.667821 11.006878 0.957823 31 6 0 -0.745264 10.537594 2.253259 32 1 0 4.037505 12.241513 5.147442 33 1 0 0.135560 12.769397 3.842785 34 1 0 1.064899 7.915202 5.314693 35 1 0 -2.087695 8.944828 4.109408 36 1 0 -2.732582 7.192327 8.956036 37 1 0 -1.064026 6.817652 10.490071 38 1 0 0.522330 5.722174 12.011883 39 1 0 3.056531 4.769346 8.692002 40 1 0 1.444112 5.849157 7.159606 41 1 0 1.946080 8.533785 2.357839 42 1 0 0.471140 10.912173 -0.874490 43 1 0 -1.410773 11.706617 0.604578 44 1 0 -0.910781 10.826350 5.182138 45 1 0 0.173566 9.901051 6.231097 46 1 0 -0.369614 6.454677 3.698693 47 1 0 -2.138491 6.477653 3.608773 48 1 0 -1.178098 7.372461 2.423622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817684 0.000000 3 F 8.625371 5.410128 0.000000 4 O 4.664318 4.216684 4.771649 0.000000 5 N 5.382333 3.465452 5.612372 2.991788 0.000000 6 N 6.162491 4.752177 5.823488 3.124741 1.347843 7 N 7.502445 4.603668 5.713938 4.762984 2.185590 8 N 2.552345 5.219274 7.418957 2.825244 4.495730 9 N 9.330627 12.580503 13.297716 9.060106 10.400852 10 C 7.339940 5.231773 5.846106 4.213374 2.072582 11 C 6.332884 3.369892 5.542683 4.084567 1.346177 12 C 3.972578 2.918533 5.880322 2.416464 1.437971 13 C 3.996021 2.862353 4.865444 1.400617 2.491218 14 C 2.840459 3.060445 5.793618 2.434619 3.826111 15 C 3.749856 3.989963 5.477853 2.893389 5.031979 16 C 1.734543 4.193675 7.112999 2.968910 4.290440 17 C 1.713641 6.218145 9.490352 5.021723 5.934905 18 C 2.539301 6.259673 8.789090 4.133734 5.437264 19 C 8.174967 11.467357 12.383888 8.029832 9.393624 20 C 3.976362 7.536934 9.530309 4.814072 6.203783 21 C 4.692568 8.592345 10.878643 6.129492 7.178775 22 C 6.062982 9.816155 11.702469 7.013058 8.118723 23 C 6.751516 10.110573 11.321745 6.818922 8.209390 24 C 6.280698 9.233067 10.031650 5.663668 7.368986 25 C 4.968375 7.922740 9.066050 4.532590 6.324124 26 C 5.196004 2.367263 3.612983 2.342187 2.887933 27 C 6.352692 3.616700 2.342155 2.628110 3.656306 28 C 7.499069 4.070701 1.339465 4.009758 4.610971 29 C 7.723237 3.611989 2.343668 4.918815 4.958973 30 C 6.808346 2.344337 3.599274 4.772410 4.416896 31 C 5.507809 1.358176 4.052394 3.662953 3.383131 32 H 8.244773 6.286296 6.282080 4.898824 3.110340 33 H 6.277187 2.708345 5.703719 4.607101 2.128226 34 H 4.199087 4.761114 5.714289 0.969213 3.360390 35 H 2.833309 2.345656 6.086219 3.345609 4.031755 36 H 2.447638 7.108515 10.563621 6.080389 6.840603 37 H 4.415125 8.576572 11.376465 6.623864 7.382201 38 H 6.760749 10.659886 12.742960 8.030086 8.951843 39 H 7.103615 9.694446 9.902644 5.847359 7.721749 40 H 4.904586 7.334154 8.066997 3.683320 5.836760 41 H 6.511029 4.498885 2.587570 2.230936 3.894078 42 H 8.746935 4.499550 2.580061 5.957315 5.919374 43 H 7.235559 2.554088 4.496802 5.736738 5.078199 44 H 3.719327 2.312137 6.375352 3.345671 2.054702 45 H 3.611918 3.890267 6.708828 2.589059 2.048956 46 H 4.228558 4.800312 5.423450 2.540834 5.189201 47 H 3.537090 4.578132 6.416322 3.890112 5.936361 48 H 4.641082 3.726790 4.691079 3.249153 5.187536 6 7 8 9 10 6 N 0.000000 7 N 2.262302 0.000000 8 N 4.788704 6.651546 0.000000 9 N 9.720019 11.940763 7.610654 0.000000 10 C 1.318276 1.356411 6.091405 10.755391 0.000000 11 C 2.203833 1.314145 5.746342 11.694655 2.078434 12 C 2.430408 3.584131 3.283523 9.918474 3.457597 13 C 3.221980 4.405787 2.963757 9.986905 4.230674 14 C 4.648917 5.823878 2.467887 10.018848 5.719186 15 C 5.703535 6.883398 3.142127 10.299370 6.731790 16 C 4.935488 6.455237 1.300210 8.868187 6.158227 17 C 6.393422 8.085329 2.300902 7.743715 7.657902 18 C 5.660662 7.580541 1.375914 6.846149 6.970006 19 C 8.790593 11.023798 6.468926 1.158641 9.882992 20 C 6.124096 8.231935 2.455130 5.380202 7.418292 21 C 7.067517 9.142611 3.722313 4.820271 8.317979 22 C 7.814694 9.964733 4.862371 3.501195 9.014404 23 C 7.733217 9.965554 5.072929 2.586845 8.900765 24 C 6.875824 9.132854 4.233026 3.505145 8.060077 25 C 6.020348 8.234259 2.855391 4.824607 7.280085 26 C 3.703386 4.172590 4.422758 11.350327 4.320267 27 C 4.083727 4.502883 5.191313 11.584324 4.516918 28 C 5.070158 4.942872 6.533157 12.914170 5.206661 29 C 5.673950 5.103715 7.191299 13.961715 5.693319 30 C 5.402442 4.803317 6.662914 13.776550 5.531332 31 C 4.469586 4.328615 5.338421 12.531609 4.868765 32 H 2.092465 2.143097 6.809269 10.742579 1.076908 33 H 3.226203 2.143903 6.094181 12.473807 3.137020 34 H 3.385285 5.291506 2.030468 8.173821 4.613670 35 H 5.083642 5.902447 3.315791 10.920541 6.033416 36 H 7.279353 8.951380 3.338968 7.696183 8.524676 37 H 7.415611 9.359872 4.060840 5.622619 8.647633 38 H 8.650845 10.754025 5.819622 3.477155 9.815404 39 H 7.104330 9.359240 4.870805 3.484872 8.219601 40 H 5.547494 7.728615 2.501044 5.639173 6.797533 41 H 3.997932 4.826478 4.949857 10.817147 4.534717 42 H 6.589827 5.793270 8.260413 14.972983 6.467384 43 H 6.159749 5.303846 7.411709 14.657682 6.204819 44 H 3.273826 3.914098 3.772706 10.651939 4.104142 45 H 2.579021 4.189755 2.673183 8.938421 3.785236 46 H 5.611890 7.032492 2.938278 9.551799 6.684391 47 H 6.658681 7.848279 3.447260 10.483093 7.723956 48 H 5.917912 6.799702 4.142481 11.246514 6.790098 11 12 13 14 15 11 C 0.000000 12 C 2.509288 0.000000 13 C 3.416702 1.547032 0.000000 14 C 4.702824 2.531663 1.561767 0.000000 15 C 5.857349 3.896327 2.548180 1.529001 0.000000 16 C 5.373754 2.892349 2.507083 1.499001 2.477857 17 C 7.071903 4.645267 4.779437 3.903600 4.686220 18 C 6.696415 4.258514 4.247585 3.658586 4.333453 19 C 10.703552 8.841738 8.905252 8.891553 9.204310 20 C 7.523586 5.236139 5.261656 4.916300 5.447701 21 C 8.466330 6.264544 6.496596 6.126614 6.742017 22 C 9.420749 7.344369 7.562206 7.319334 7.845109 23 C 9.536171 7.549633 7.604909 7.516095 7.880444 24 C 8.707420 6.719992 6.581501 6.570268 6.810252 25 C 7.669966 5.523824 5.329009 5.212395 5.508064 26 C 3.259315 2.525645 1.516991 2.515526 3.006840 27 C 3.942484 3.625316 2.523529 3.559977 3.579908 28 C 4.530652 4.763526 3.792655 4.700551 4.584586 29 C 4.582458 5.101922 4.332053 5.070111 5.086295 30 C 3.998254 4.386479 3.831909 4.401220 4.702903 31 C 3.291144 3.086851 2.547809 3.127580 3.706212 32 H 3.117347 4.442410 5.133057 6.640976 7.574351 33 H 1.077605 2.830845 3.658182 4.710917 5.873499 34 H 4.602901 2.599393 1.920336 2.527404 3.069053 35 H 4.669111 2.762298 2.159482 1.090550 2.156184 36 H 7.948816 5.591135 5.831259 4.937332 5.689801 37 H 8.606713 6.406861 6.778334 6.291689 7.028861 38 H 10.223698 8.198947 8.518531 8.249798 8.826715 39 H 9.038224 7.190673 6.928862 7.044367 7.142486 40 H 7.165218 5.052921 4.618833 4.582818 4.722821 41 H 4.417563 3.873280 2.715630 3.789173 3.674220 42 H 5.406052 6.148876 5.411343 6.114244 6.043878 43 H 4.483084 5.046162 4.675623 5.086898 5.451707 44 H 2.665275 1.087364 2.178279 2.673800 4.141239 45 H 3.283795 1.087775 2.157276 2.833560 4.199287 46 H 6.142324 4.161749 2.760566 2.154133 1.087974 47 H 6.760329 4.691419 3.500280 2.167309 1.088860 48 H 5.807543 4.236140 2.802167 2.164273 1.088546 16 17 18 19 20 16 C 0.000000 17 C 2.426006 0.000000 18 C 2.222536 1.366955 0.000000 19 C 7.718726 6.598965 5.687522 0.000000 20 C 3.585589 2.529982 1.466061 4.221570 0.000000 21 C 4.709642 3.022241 2.496108 3.710444 1.397602 22 C 5.960968 4.396508 3.763678 2.447718 2.416312 23 C 6.307012 5.195629 4.259330 1.428206 2.793368 24 C 5.522089 4.930423 3.751867 2.449320 2.415962 25 C 4.141999 3.752916 2.477640 3.713020 1.397140 26 C 3.835635 6.193702 5.732398 10.294474 6.751316 27 C 4.835959 7.201149 6.552906 10.589628 7.394945 28 C 6.078004 8.476787 7.895937 11.936787 8.770973 29 C 6.520289 8.906999 8.515842 12.945846 9.536234 30 C 5.821202 8.120480 7.908196 12.713744 9.053335 31 C 4.491438 6.767928 6.556072 11.450905 7.717616 32 H 7.019257 8.421015 7.636139 9.954134 7.913100 33 H 5.499361 7.238423 7.042191 11.446208 8.022844 34 H 2.529907 4.276421 3.264621 7.120671 3.852378 35 H 2.116019 4.252426 4.322956 9.779640 5.689151 36 H 3.481376 1.075992 2.203992 6.591325 2.927953 37 H 4.814722 2.731847 2.718763 4.574328 2.152937 38 H 6.848448 5.060199 4.636423 2.663198 3.397037 39 H 6.161874 5.867009 4.619089 2.666455 3.396407 40 H 3.756346 4.016479 2.671334 4.586529 2.141236 41 H 4.861223 7.125676 6.300200 9.864842 6.961617 42 H 7.578051 9.966705 9.588380 13.970952 10.605676 43 H 6.461567 8.660243 8.590792 13.577823 9.806414 44 H 3.061180 4.679738 4.609871 9.551858 5.751527 45 H 2.612557 3.913978 3.434920 7.858285 4.297461 46 H 2.746729 4.795556 4.156880 8.493405 5.033456 47 H 2.700360 4.527405 4.398451 9.380659 5.562927 48 H 3.426949 5.714630 5.382254 10.168357 6.486268 21 22 23 24 25 21 C 0.000000 22 C 1.381174 0.000000 23 C 2.405155 1.397814 0.000000 24 C 2.778996 2.417188 1.396782 0.000000 25 C 2.406709 2.780456 2.406144 1.382461 0.000000 26 C 8.006981 9.054117 9.029576 7.937748 6.725155 27 C 8.715441 9.637210 9.417425 8.209756 7.113204 28 C 10.092225 11.019608 10.783760 9.558048 8.480068 29 C 10.813468 11.838027 11.732128 10.567161 9.411839 30 C 10.258599 11.376353 11.431067 10.364691 9.129114 31 C 8.899418 10.035746 10.144095 9.126560 7.864768 32 H 8.763967 9.320169 9.095049 8.270304 7.645974 33 H 8.958186 10.007980 10.220101 9.410006 8.289093 34 H 5.172005 6.047643 5.879375 4.757385 3.587986 35 H 6.790224 8.055065 8.380771 7.520615 6.148979 36 H 2.920093 4.238751 5.259944 5.269785 4.275380 37 H 1.081313 2.128762 3.380924 3.860064 3.390257 38 H 2.142238 1.080355 2.148086 3.394269 3.860763 39 H 3.859380 3.394591 2.147336 1.080406 2.142662 40 H 3.382871 3.860362 3.387398 2.139933 1.079954 41 H 8.306020 9.115582 8.762050 7.497650 6.498667 42 H 11.889163 12.905388 12.774374 11.590012 10.453381 43 H 10.959028 12.127101 12.268117 11.252744 9.987322 44 H 6.678751 7.855893 8.219340 7.486243 6.242460 45 H 5.251066 6.310024 6.565410 5.829203 4.666347 46 H 6.392117 7.366046 7.232322 6.067688 4.845539 47 H 6.770588 7.910687 8.043914 7.063473 5.760795 48 H 7.795724 8.884157 8.868440 7.746412 6.474388 26 27 28 29 30 26 C 0.000000 27 C 1.390696 0.000000 28 C 2.398973 1.382775 0.000000 29 C 2.815089 2.423853 1.382619 0.000000 30 C 2.436485 2.783133 2.378390 1.387521 0.000000 31 C 1.389472 2.373338 2.712942 2.384894 1.379992 32 H 5.220803 5.218831 5.840196 6.425019 6.420071 33 H 3.298266 4.154691 4.570380 4.308587 3.474895 34 H 3.183690 3.589946 4.972188 5.853805 5.616323 35 H 2.703275 3.936600 4.873784 4.939236 4.024994 36 H 7.237671 8.270089 9.538591 9.933359 9.098650 37 H 8.289633 9.136143 10.493900 11.098041 10.419709 38 H 10.022423 10.652655 12.035350 12.820488 12.310028 39 H 8.176897 8.268096 9.569956 10.674307 10.611084 40 H 5.921676 6.189539 7.537021 8.524164 8.338133 41 H 2.139517 1.078149 2.143391 3.396598 3.861180 42 H 3.894443 3.393758 2.137987 1.079660 2.159531 43 H 3.399082 3.862496 3.373374 2.160343 1.079998 44 H 2.875410 4.168428 5.144783 5.203654 4.235145 45 H 3.446156 4.435303 5.672505 6.126297 5.453274 46 H 3.356805 3.619413 4.726145 5.488090 5.322013 47 H 4.000270 4.623653 5.536109 5.919415 5.450163 48 H 2.665415 3.049159 3.807338 4.220835 3.951953 31 32 33 34 35 31 C 0.000000 32 H 5.844186 0.000000 33 H 2.878087 4.148007 0.000000 34 H 4.418824 5.251792 5.156877 0.000000 35 H 2.790038 7.033045 4.431847 3.528695 0.000000 36 H 7.750320 9.264650 8.091679 5.310630 5.193933 37 H 9.043487 9.164473 9.002704 5.702761 6.803355 38 H 10.955629 10.098455 10.795698 7.067964 8.924508 39 H 9.443714 8.328235 9.800397 5.026850 8.055922 40 H 7.130712 7.185869 7.784814 2.795721 5.600049 41 H 3.357010 5.089518 4.839779 3.146761 4.416819 42 H 3.376798 7.123887 5.080805 6.902200 5.937788 43 H 2.127831 7.113892 3.742544 6.533679 4.513262 44 H 2.947729 5.146787 2.581497 3.520748 2.464955 45 H 4.131904 4.645653 3.732677 2.361751 3.244877 46 H 4.347482 7.416808 6.336533 2.608145 3.053088 47 H 4.501291 8.586764 6.694184 3.903642 2.517969 48 H 3.199130 7.637367 5.732943 3.699175 2.478222 36 37 38 39 40 36 H 0.000000 37 H 2.297330 0.000000 38 H 4.700425 2.456116 0.000000 39 H 6.281272 4.940405 4.283885 0.000000 40 H 4.740889 4.280273 4.940688 2.472675 0.000000 41 H 8.199121 8.839630 10.155431 7.451558 5.524144 42 H 10.988191 12.176826 13.892348 11.659174 9.546073 43 H 9.585032 11.033820 13.026014 11.553742 9.242759 44 H 5.546836 6.653367 8.645914 8.046490 5.850500 45 H 4.817486 5.401652 7.141578 6.379807 4.346754 46 H 5.810973 6.836431 8.392929 6.285853 3.954008 47 H 5.427423 6.972972 8.846636 7.466310 5.083155 48 H 6.717239 8.086312 9.876723 8.000055 5.623699 41 42 43 44 45 41 H 0.000000 42 H 4.275527 0.000000 43 H 4.940571 2.521979 0.000000 44 H 4.625384 6.212875 4.688168 0.000000 45 H 4.473628 7.183334 6.117836 1.769831 0.000000 46 H 3.388660 6.441284 6.183885 4.648118 4.311104 47 H 4.740910 6.824573 6.074275 4.784759 4.893041 48 H 3.333689 5.111466 4.706162 4.428343 4.766302 46 47 48 46 H 0.000000 47 H 1.771310 0.000000 48 H 1.766856 1.768508 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704344 0.0655722 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.2646865867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2248856033 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000040 0.000169 -0.000140 Rot= 1.000000 -0.000006 -0.000004 -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. SCF Done: E(RPW6B95D3) = -1797.53872163 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000026624 0.000002609 -0.000020881 2 9 -0.000006339 0.000010919 -0.000010588 3 9 -0.000000747 -0.000006828 0.000008449 4 8 -0.000007177 -0.000042271 0.000059797 5 7 -0.000048197 0.000031268 -0.000004782 6 7 0.000031138 0.000041308 0.000017796 7 7 -0.000040109 -0.000007324 0.000007699 8 7 -0.000062068 0.000055756 -0.000053665 9 7 -0.000020412 -0.000002534 -0.000012542 10 6 0.000037658 -0.000049824 -0.000008200 11 6 -0.000000999 0.000028450 -0.000008041 12 6 0.000017169 0.000026119 -0.000011213 13 6 -0.000063310 -0.000043154 -0.000004086 14 6 -0.000052280 0.000020877 0.000012991 15 6 0.000002392 -0.000025828 0.000015726 16 6 0.000102359 -0.000034591 0.000016600 17 6 -0.000011951 0.000013369 -0.000015208 18 6 0.000044515 -0.000027372 0.000027588 19 6 -0.000011184 0.000041145 -0.000011037 20 6 0.000030183 -0.000008123 -0.000032240 21 6 -0.000011702 0.000019115 -0.000011294 22 6 -0.000004682 -0.000001365 0.000019404 23 6 0.000041854 -0.000041754 -0.000019649 24 6 -0.000030145 0.000016178 -0.000003705 25 6 -0.000002811 -0.000018838 0.000029452 26 6 0.000006883 -0.000029214 0.000000600 27 6 -0.000009181 0.000001409 0.000026305 28 6 0.000018188 0.000004817 0.000000848 29 6 -0.000007748 -0.000006262 0.000001479 30 6 0.000006630 0.000001498 0.000013708 31 6 0.000001031 0.000015790 -0.000033615 32 1 0.000012145 0.000008684 0.000010385 33 1 0.000005701 -0.000015540 0.000011234 34 1 0.000009155 0.000033686 -0.000085874 35 1 0.000034875 -0.000016812 0.000000646 36 1 0.000000136 -0.000001090 0.000001738 37 1 0.000001599 -0.000005991 0.000001123 38 1 -0.000002104 -0.000007256 -0.000000876 39 1 -0.000005105 0.000006359 0.000004671 40 1 0.000003130 -0.000000121 0.000024154 41 1 -0.000000283 0.000003806 -0.000001971 42 1 -0.000003996 -0.000001594 0.000020654 43 1 0.000003808 -0.000003423 0.000004916 44 1 -0.000003073 -0.000005314 0.000007155 45 1 -0.000004107 -0.000014645 0.000010711 46 1 -0.000016714 0.000009897 -0.000002363 47 1 0.000040276 0.000018584 -0.000009095 48 1 0.000002223 0.000005423 0.000005096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102359 RMS 0.000024662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092530 RMS 0.000017503 Search for a local minimum. Step number 181 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 DE= 1.64D-07 DEPred=-1.69D-09 R=-9.74D+01 Trust test=-9.74D+01 RLast= 3.50D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00085 0.00232 0.00357 0.00428 Eigenvalues --- 0.00535 0.00570 0.00830 0.00852 0.01155 Eigenvalues --- 0.01395 0.01538 0.01721 0.01818 0.01839 Eigenvalues --- 0.01924 0.02006 0.02051 0.02112 0.02146 Eigenvalues --- 0.02160 0.02198 0.02210 0.02232 0.02287 Eigenvalues --- 0.02298 0.02321 0.02335 0.02428 0.02669 Eigenvalues --- 0.02727 0.03151 0.03651 0.03700 0.03921 Eigenvalues --- 0.04071 0.04553 0.04825 0.05225 0.05362 Eigenvalues --- 0.05496 0.05604 0.05673 0.05958 0.06210 Eigenvalues --- 0.07549 0.08054 0.08208 0.08762 0.10180 Eigenvalues --- 0.11603 0.11896 0.13108 0.13553 0.13697 Eigenvalues --- 0.14087 0.14792 0.14835 0.15090 0.15157 Eigenvalues --- 0.15587 0.15770 0.15865 0.16184 0.16571 Eigenvalues --- 0.17273 0.17679 0.17994 0.19436 0.19858 Eigenvalues --- 0.20901 0.21277 0.21689 0.21863 0.22144 Eigenvalues --- 0.22338 0.22461 0.22960 0.23330 0.23685 Eigenvalues --- 0.24164 0.24814 0.25140 0.25656 0.26157 Eigenvalues --- 0.27399 0.27949 0.28351 0.29303 0.30645 Eigenvalues --- 0.31210 0.32029 0.32638 0.33567 0.34786 Eigenvalues --- 0.35484 0.36508 0.37030 0.38040 0.39193 Eigenvalues --- 0.40877 0.41574 0.42498 0.42677 0.43702 Eigenvalues --- 0.44313 0.44953 0.45504 0.46050 0.46847 Eigenvalues --- 0.47339 0.47677 0.48080 0.48412 0.48811 Eigenvalues --- 0.49573 0.49730 0.50048 0.50339 0.51993 Eigenvalues --- 0.52203 0.53433 0.54480 0.54868 0.57209 Eigenvalues --- 0.58502 0.59837 0.60397 0.60689 0.62390 Eigenvalues --- 0.62949 0.63586 0.63857 0.64912 0.66966 Eigenvalues --- 0.72152 0.75369 1.30315 Eigenvalue 1 is 2.48D-07 Eigenvector: D35 D56 D54 D55 D33 1 -0.20478 -0.20177 -0.20095 -0.20055 -0.19852 D14 D34 D15 D32 D30 1 -0.19034 -0.19021 -0.18993 -0.18910 -0.18283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.28760352D-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=T Rises=F RFO-DIIS coefs: 0.02586 0.73640 0.23773 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085727 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00000 0.00007 -0.00000 0.00007 3.27788 R2 3.23831 0.00001 0.00004 -0.00000 0.00004 3.23835 R3 2.56658 0.00000 0.00003 -0.00001 0.00002 2.56660 R4 2.53122 -0.00000 -0.00001 0.00000 -0.00001 2.53122 R5 2.64678 0.00000 0.00004 0.00001 0.00005 2.64683 R6 1.83155 -0.00009 -0.00018 0.00000 -0.00018 1.83137 R7 2.54705 0.00005 0.00011 0.00001 0.00012 2.54717 R8 2.54391 -0.00001 0.00001 -0.00000 0.00001 2.54392 R9 2.71737 0.00002 0.00000 0.00000 0.00001 2.71738 R10 2.49118 -0.00002 -0.00006 0.00000 -0.00006 2.49112 R11 2.56324 0.00003 0.00008 0.00000 0.00008 2.56333 R12 2.48338 -0.00001 -0.00005 -0.00000 -0.00006 2.48332 R13 2.45704 -0.00008 -0.00017 -0.00000 -0.00017 2.45687 R14 2.60010 -0.00000 0.00002 0.00001 0.00003 2.60013 R15 2.18951 -0.00002 -0.00001 -0.00000 -0.00001 2.18950 R16 2.03506 0.00002 0.00004 0.00000 0.00004 2.03510 R17 2.03638 -0.00002 -0.00004 -0.00001 -0.00005 2.03633 R18 2.92347 0.00004 0.00018 0.00000 0.00019 2.92366 R19 2.05482 -0.00000 0.00002 -0.00000 0.00002 2.05484 R20 2.05560 0.00001 0.00004 0.00000 0.00004 2.05564 R21 2.95131 -0.00006 -0.00016 -0.00001 -0.00016 2.95115 R22 2.86670 -0.00003 -0.00008 -0.00000 -0.00008 2.86662 R23 2.88939 -0.00002 -0.00002 -0.00000 -0.00002 2.88938 R24 2.83270 -0.00006 -0.00012 -0.00001 -0.00012 2.83258 R25 2.06084 -0.00004 -0.00010 -0.00000 -0.00010 2.06074 R26 2.05597 -0.00002 -0.00006 -0.00000 -0.00006 2.05591 R27 2.05765 -0.00004 -0.00012 -0.00000 -0.00012 2.05753 R28 2.05705 -0.00000 -0.00001 0.00000 -0.00001 2.05704 R29 2.58317 0.00002 0.00004 0.00001 0.00004 2.58322 R30 2.03333 0.00000 0.00001 0.00000 0.00001 2.03334 R31 2.77045 -0.00001 -0.00006 0.00001 -0.00005 2.77040 R32 2.69892 -0.00005 -0.00012 -0.00000 -0.00013 2.69879 R33 2.64109 -0.00000 0.00002 0.00000 0.00002 2.64111 R34 2.64021 -0.00003 -0.00008 0.00000 -0.00008 2.64014 R35 2.61004 0.00001 0.00002 0.00000 0.00002 2.61006 R36 2.04339 -0.00000 -0.00001 0.00000 -0.00001 2.04337 R37 2.64149 0.00001 0.00005 -0.00000 0.00005 2.64153 R38 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63954 -0.00003 -0.00007 -0.00000 -0.00008 2.63946 R40 2.61247 -0.00004 -0.00009 -0.00000 -0.00009 2.61238 R41 2.04167 -0.00001 -0.00002 -0.00000 -0.00002 2.04165 R42 2.04082 -0.00002 -0.00006 0.00000 -0.00006 2.04076 R43 2.62804 -0.00003 -0.00005 -0.00000 -0.00005 2.62798 R44 2.62572 0.00002 0.00002 -0.00000 0.00001 2.62574 R45 2.61307 -0.00002 -0.00002 0.00000 -0.00002 2.61305 R46 2.03741 -0.00000 -0.00003 0.00000 -0.00002 2.03738 R47 2.61277 -0.00000 -0.00002 0.00000 -0.00001 2.61276 R48 2.62203 -0.00001 -0.00000 -0.00000 -0.00001 2.62203 R49 2.04026 -0.00002 -0.00005 -0.00000 -0.00005 2.04021 R50 2.60781 -0.00003 -0.00006 -0.00001 -0.00007 2.60774 R51 2.04090 -0.00001 -0.00001 -0.00000 -0.00002 2.04088 A1 1.56075 -0.00003 -0.00008 0.00000 -0.00008 1.56068 A2 1.86473 0.00000 0.00002 -0.00000 0.00002 1.86475 A3 1.91601 -0.00001 -0.00004 -0.00001 -0.00005 1.91596 A4 2.11969 0.00001 -0.00002 -0.00000 -0.00002 2.11967 A5 2.24489 -0.00000 0.00002 0.00001 0.00003 2.24492 A6 1.78087 0.00002 0.00004 0.00001 0.00005 1.78092 A7 1.78363 0.00002 0.00005 0.00000 0.00005 1.78368 A8 1.95949 0.00001 0.00007 0.00000 0.00007 1.95956 A9 2.01607 -0.00003 -0.00005 -0.00001 -0.00006 2.01601 A10 2.11945 0.00001 0.00005 0.00000 0.00006 2.11951 A11 2.14763 0.00001 -0.00000 0.00000 -0.00000 2.14763 A12 1.92815 -0.00000 0.00001 0.00001 0.00001 1.92816 A13 2.13683 -0.00001 -0.00008 -0.00001 -0.00009 2.13674 A14 2.21817 0.00002 0.00008 0.00000 0.00008 2.21824 A15 1.97385 0.00003 0.00018 0.00001 0.00020 1.97405 A16 1.88675 -0.00001 -0.00002 -0.00001 -0.00003 1.88671 A17 1.87840 -0.00000 0.00011 0.00000 0.00011 1.87851 A18 1.92574 -0.00001 -0.00005 0.00001 -0.00004 1.92570 A19 1.89661 -0.00002 -0.00017 -0.00001 -0.00018 1.89643 A20 1.90085 0.00000 -0.00005 -0.00000 -0.00006 1.90079 A21 1.92037 0.00001 0.00001 0.00000 0.00001 1.92038 A22 1.92723 -0.00001 -0.00004 0.00000 -0.00004 1.92719 A23 1.86269 -0.00003 -0.00018 0.00000 -0.00018 1.86251 A24 1.90321 0.00000 0.00007 -0.00001 0.00006 1.90328 A25 1.93783 0.00001 0.00007 0.00001 0.00008 1.93791 A26 1.91243 0.00001 0.00007 -0.00001 0.00006 1.91249 A27 1.93838 -0.00001 -0.00015 -0.00000 -0.00016 1.93822 A28 1.91939 -0.00003 -0.00012 -0.00000 -0.00012 1.91927 A29 1.87950 0.00001 0.00000 -0.00001 -0.00001 1.87950 A30 1.91687 0.00002 -0.00003 0.00001 -0.00003 1.91685 A31 1.91393 0.00000 0.00010 0.00000 0.00010 1.91403 A32 1.89491 0.00001 0.00022 0.00001 0.00022 1.89514 A33 1.91374 -0.00000 -0.00001 -0.00000 -0.00002 1.91373 A34 1.93105 0.00001 0.00007 0.00000 0.00007 1.93112 A35 1.92716 -0.00001 -0.00007 -0.00000 -0.00007 1.92708 A36 1.90101 -0.00000 -0.00002 -0.00000 -0.00002 1.90099 A37 1.89439 0.00000 0.00002 0.00000 0.00002 1.89441 A38 1.89586 0.00000 0.00002 0.00000 0.00002 1.89587 A39 1.98499 0.00003 0.00004 0.00000 0.00004 1.98504 A40 2.14226 -0.00001 -0.00009 -0.00000 -0.00009 2.14217 A41 2.15593 -0.00002 0.00004 0.00000 0.00005 2.15597 A42 1.92909 0.00001 0.00007 0.00000 0.00007 1.92917 A43 2.11099 -0.00000 -0.00001 0.00000 -0.00001 2.11098 A44 2.24276 -0.00001 -0.00006 -0.00000 -0.00006 2.24270 A45 1.99039 -0.00003 -0.00010 -0.00001 -0.00011 1.99028 A46 2.08526 0.00002 0.00006 -0.00000 0.00006 2.08532 A47 2.20747 0.00001 0.00004 0.00001 0.00005 2.20752 A48 2.11679 -0.00001 -0.00006 -0.00000 -0.00006 2.11673 A49 2.09132 0.00002 0.00007 0.00000 0.00008 2.09139 A50 2.07508 -0.00000 -0.00001 -0.00000 -0.00001 2.07506 A51 2.10860 -0.00001 -0.00002 -0.00000 -0.00002 2.10858 A52 2.09492 0.00001 0.00004 0.00000 0.00004 2.09496 A53 2.07949 0.00000 -0.00002 0.00000 -0.00002 2.07946 A54 2.09219 -0.00001 -0.00002 0.00000 -0.00002 2.09217 A55 2.10301 0.00001 0.00004 -0.00000 0.00004 2.10305 A56 2.08794 0.00000 -0.00002 0.00000 -0.00002 2.08792 A57 2.09477 -0.00001 -0.00007 -0.00000 -0.00007 2.09470 A58 2.09831 0.00001 0.00008 -0.00000 0.00008 2.09839 A59 2.09010 0.00000 -0.00001 0.00000 -0.00000 2.09010 A60 2.09330 0.00001 0.00001 0.00000 0.00001 2.09331 A61 2.08816 -0.00000 -0.00001 0.00000 -0.00001 2.08816 A62 2.10172 -0.00000 -0.00000 -0.00000 -0.00000 2.10172 A63 2.10705 0.00001 0.00005 0.00000 0.00005 2.10710 A64 2.07830 -0.00000 0.00003 0.00000 0.00003 2.07833 A65 2.09781 -0.00001 -0.00008 -0.00000 -0.00008 2.09773 A66 2.10076 -0.00008 -0.00016 -0.00000 -0.00016 2.10060 A67 2.13645 0.00007 0.00013 0.00000 0.00013 2.13658 A68 2.04597 0.00001 0.00003 0.00000 0.00003 2.04600 A69 2.09018 0.00001 0.00001 -0.00000 0.00001 2.09019 A70 2.08737 -0.00000 0.00003 0.00000 0.00003 2.08740 A71 2.10559 -0.00000 -0.00004 -0.00000 -0.00004 2.10555 A72 2.07187 -0.00001 -0.00003 -0.00000 -0.00003 2.07184 A73 2.07425 0.00002 0.00007 0.00000 0.00008 2.07432 A74 2.13706 -0.00001 -0.00004 -0.00000 -0.00005 2.13702 A75 2.06499 0.00001 0.00004 0.00000 0.00004 2.06503 A76 2.09475 0.00000 0.00004 0.00000 0.00004 2.09480 A77 2.12341 -0.00001 -0.00008 -0.00000 -0.00008 2.12333 A78 2.07740 0.00000 -0.00000 -0.00000 -0.00000 2.07739 A79 2.12431 0.00000 0.00001 0.00000 0.00002 2.12432 A80 2.08147 -0.00000 -0.00001 0.00000 -0.00001 2.08146 A81 2.07659 0.00003 -0.00000 -0.00000 -0.00001 2.07659 A82 2.05558 -0.00001 0.00003 0.00000 0.00003 2.05562 A83 2.15074 -0.00001 -0.00003 0.00000 -0.00003 2.15071 A84 3.14415 0.00003 0.00024 0.00003 0.00027 3.14442 A85 3.14266 -0.00001 -0.00017 0.00002 -0.00015 3.14250 D1 -0.00069 0.00000 0.00007 -0.00002 0.00004 -0.00065 D2 3.13554 0.00000 -0.00008 -0.00000 -0.00008 3.13546 D3 0.00639 -0.00000 -0.00011 0.00001 -0.00010 0.00628 D4 -3.10941 0.00000 -0.00003 0.00001 -0.00003 -3.10944 D5 1.14819 0.00000 0.00025 -0.00001 0.00024 1.14843 D6 -0.95358 0.00000 0.00019 -0.00001 0.00018 -0.95339 D7 -3.03093 0.00001 0.00024 0.00000 0.00024 -3.03069 D8 0.00654 -0.00001 -0.00011 0.00001 -0.00010 0.00644 D9 3.07714 -0.00001 -0.00073 0.00001 -0.00072 3.07642 D10 -0.00874 0.00001 0.00001 -0.00001 0.00001 -0.00874 D11 -3.14110 0.00000 -0.00001 0.00000 -0.00000 -3.14110 D12 -3.07281 0.00001 0.00070 -0.00001 0.00069 -3.07212 D13 0.07802 0.00000 0.00068 -0.00001 0.00068 0.07869 D14 -1.41198 0.00000 0.00084 -0.00001 0.00084 -1.41114 D15 2.73369 -0.00000 0.00080 -0.00002 0.00078 2.73447 D16 0.68307 0.00000 0.00081 -0.00001 0.00081 0.68388 D17 1.64408 0.00000 0.00008 0.00000 0.00009 1.64417 D18 -0.49344 -0.00000 0.00004 -0.00001 0.00003 -0.49341 D19 -2.54405 -0.00000 0.00006 0.00000 0.00006 -2.54400 D20 -0.00251 0.00001 0.00017 -0.00001 0.00017 -0.00234 D21 3.13108 -0.00000 -0.00019 -0.00001 -0.00020 3.13088 D22 -0.00249 -0.00001 -0.00016 0.00000 -0.00016 -0.00265 D23 -3.13593 0.00001 0.00020 0.00001 0.00021 -3.13572 D24 0.00659 0.00000 0.00008 0.00000 0.00009 0.00668 D25 3.13841 0.00001 0.00010 -0.00001 0.00010 3.13851 D26 -0.00524 0.00000 -0.00000 0.00003 0.00003 -0.00521 D27 -3.14142 0.00000 0.00015 0.00001 0.00016 -3.14126 D28 0.01044 -0.00001 -0.00009 -0.00002 -0.00011 0.01033 D29 3.14107 -0.00001 -0.00025 -0.00001 -0.00026 3.14081 D30 1.20583 -0.00000 0.00071 -0.00000 0.00071 1.20654 D31 -2.96116 -0.00001 0.00071 -0.00000 0.00071 -2.96046 D32 -0.85233 0.00002 0.00089 -0.00001 0.00087 -0.85146 D33 -2.96172 0.00000 0.00078 -0.00000 0.00077 -2.96094 D34 -0.84553 -0.00000 0.00077 -0.00000 0.00077 -0.84476 D35 1.26330 0.00002 0.00095 -0.00001 0.00094 1.26424 D36 -0.87877 -0.00001 0.00058 -0.00001 0.00057 -0.87820 D37 1.23742 -0.00001 0.00058 -0.00001 0.00057 1.23799 D38 -2.93693 0.00001 0.00075 -0.00002 0.00073 -2.93620 D39 -0.96047 0.00001 0.00013 -0.00001 0.00011 -0.96035 D40 1.16506 0.00001 -0.00010 -0.00001 -0.00011 1.16495 D41 -3.05626 0.00001 0.00010 -0.00001 0.00009 -3.05618 D42 -3.07248 0.00001 0.00010 -0.00002 0.00009 -3.07239 D43 -0.94695 -0.00000 -0.00012 -0.00001 -0.00014 -0.94709 D44 1.11491 0.00001 0.00007 -0.00001 0.00006 1.11497 D45 1.08641 -0.00002 -0.00007 -0.00002 -0.00009 1.08631 D46 -3.07126 -0.00002 -0.00030 -0.00002 -0.00032 -3.07157 D47 -1.00939 -0.00002 -0.00010 -0.00002 -0.00012 -1.00951 D48 0.06397 -0.00001 0.00009 0.00005 0.00014 0.06411 D49 -3.07991 -0.00000 0.00021 0.00004 0.00025 -3.07966 D50 2.15683 -0.00000 0.00003 0.00006 0.00009 2.15692 D51 -0.98706 0.00000 0.00015 0.00005 0.00020 -0.98686 D52 -2.02297 0.00002 0.00021 0.00005 0.00026 -2.02271 D53 1.11633 0.00002 0.00032 0.00005 0.00037 1.11670 D54 1.01114 -0.00001 -0.00000 0.00004 0.00004 1.01118 D55 3.10832 -0.00001 0.00001 0.00004 0.00005 3.10837 D56 -1.07541 -0.00001 0.00003 0.00004 0.00007 -1.07534 D57 -1.11586 0.00002 0.00027 0.00004 0.00032 -1.11554 D58 0.98133 0.00002 0.00029 0.00004 0.00033 0.98166 D59 3.08078 0.00002 0.00030 0.00004 0.00035 3.08113 D60 3.08636 -0.00001 -0.00003 0.00003 -0.00000 3.08636 D61 -1.09964 -0.00001 -0.00002 0.00003 0.00001 -1.09963 D62 0.99982 -0.00000 -0.00000 0.00003 0.00003 0.99984 D63 2.30217 0.00001 0.00056 -0.00001 0.00055 2.30273 D64 -0.84531 0.00001 0.00040 0.00001 0.00041 -0.84489 D65 -1.84273 -0.00001 0.00027 -0.00001 0.00026 -1.84248 D66 1.29297 -0.00001 0.00011 0.00001 0.00012 1.29309 D67 0.24985 0.00001 0.00050 0.00000 0.00050 0.25035 D68 -2.89763 0.00001 0.00034 0.00002 0.00036 -2.89727 D69 -0.01076 0.00001 0.00014 0.00000 0.00015 -0.01062 D70 -3.14048 0.00001 0.00031 -0.00000 0.00030 -3.14018 D71 3.10256 0.00000 0.00006 0.00001 0.00006 3.10262 D72 -0.02716 0.00000 0.00022 0.00000 0.00022 -0.02694 D73 2.88004 0.00000 0.00003 0.00004 0.00007 2.88011 D74 -0.26198 -0.00000 -0.00015 0.00004 -0.00011 -0.26209 D75 -0.27401 0.00000 -0.00015 0.00005 -0.00010 -0.27410 D76 2.86716 -0.00000 -0.00032 0.00004 -0.00028 2.86688 D77 3.13028 -0.00000 -0.00023 0.00001 -0.00022 3.13006 D78 -0.03208 -0.00000 -0.00010 0.00002 -0.00008 -0.03216 D79 -0.01089 -0.00000 -0.00006 0.00001 -0.00005 -0.01094 D80 3.10994 0.00000 0.00007 0.00003 0.00010 3.11004 D81 -3.13330 0.00000 0.00010 -0.00001 0.00009 -3.13320 D82 0.00050 0.00001 0.00024 -0.00001 0.00023 0.00074 D83 0.00788 -0.00000 -0.00007 -0.00001 -0.00008 0.00779 D84 -3.14151 0.00000 0.00007 -0.00001 0.00006 -3.14145 D85 0.00604 0.00000 0.00012 -0.00000 0.00012 0.00615 D86 3.13776 0.00000 0.00016 0.00001 0.00017 3.13793 D87 -3.11497 -0.00000 -0.00001 -0.00002 -0.00003 -3.11500 D88 0.01676 -0.00000 0.00003 -0.00001 0.00002 0.01678 D89 3.14103 -0.00000 -0.00015 -0.00001 -0.00016 3.14086 D90 0.00194 -0.00000 -0.00005 -0.00001 -0.00006 0.00188 D91 0.00922 -0.00000 -0.00019 -0.00002 -0.00021 0.00900 D92 -3.12987 -0.00000 -0.00009 -0.00002 -0.00011 -3.12998 D93 3.13920 0.00000 0.00003 0.00001 0.00004 3.13923 D94 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D95 -0.00490 -0.00000 -0.00007 0.00001 -0.00007 -0.00497 D96 3.13910 -0.00000 -0.00009 0.00000 -0.00009 3.13901 D97 -0.00007 0.00000 0.00013 0.00000 0.00014 0.00007 D98 -3.13378 -0.00000 -0.00001 0.00000 -0.00000 -3.13378 D99 3.13910 0.00000 0.00015 0.00001 0.00016 3.13925 D100 0.00538 0.00000 0.00001 0.00001 0.00002 0.00540 D101 3.13453 -0.00000 0.00004 -0.00000 0.00003 3.13457 D102 -0.01713 0.00000 0.00007 -0.00000 0.00007 -0.01706 D103 -0.00488 -0.00000 -0.00007 0.00000 -0.00007 -0.00495 D104 3.12664 -0.00000 -0.00004 0.00000 -0.00004 3.12660 D105 0.03274 0.00000 -0.00015 -0.00001 -0.00016 0.03258 D106 -3.13449 -0.00000 -0.00013 -0.00001 -0.00013 -3.13463 D107 -3.11107 0.00000 -0.00004 -0.00001 -0.00005 -3.11113 D108 0.00488 0.00000 -0.00001 -0.00001 -0.00003 0.00485 D109 -3.13964 0.00001 0.00016 0.00001 0.00017 -3.13947 D110 -0.00053 0.00000 0.00006 0.00001 0.00006 -0.00047 D111 0.01213 0.00000 0.00013 0.00001 0.00014 0.01227 D112 -3.13194 -0.00000 0.00002 0.00000 0.00002 -3.13191 D113 -3.13791 -0.00000 -0.00006 -0.00001 -0.00007 -3.13798 D114 -0.00479 -0.00000 -0.00014 -0.00001 -0.00015 -0.00493 D115 0.00616 0.00000 0.00005 -0.00000 0.00005 0.00621 D116 3.13929 0.00000 -0.00003 -0.00001 -0.00004 3.13925 D117 -0.00613 -0.00000 -0.00013 -0.00001 -0.00014 -0.00627 D118 3.12999 -0.00000 -0.00005 -0.00000 -0.00005 3.12994 D119 -3.13911 -0.00000 -0.00005 -0.00000 -0.00006 -3.13917 D120 -0.00300 0.00000 0.00003 -0.00000 0.00003 -0.00296 D121 3.11693 0.00000 0.00015 0.00002 0.00016 3.11709 D122 0.00069 0.00000 0.00012 0.00001 0.00013 0.00082 D123 -0.01932 -0.00000 0.00006 0.00001 0.00007 -0.01925 D124 -3.13556 0.00000 0.00003 0.00001 0.00005 -3.13552 Item Value Threshold Converged? Maximum Force 0.000093 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.005759 0.000006 NO RMS Displacement 0.000857 0.000004 NO Predicted change in Energy=-1.645928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904979 8.064301 6.675694 2 9 0 -1.752097 11.004193 3.035829 3 9 0 2.296321 9.258773 -0.100027 4 8 0 1.182303 8.323129 4.443780 5 7 0 1.088852 11.261566 5.002162 6 7 0 2.345353 11.047057 5.440382 7 7 0 2.230166 12.965993 4.247781 8 7 0 -0.469176 7.321258 6.504805 9 7 0 3.560774 4.031830 12.060160 10 6 0 2.985797 12.095793 4.963144 11 6 0 1.043358 12.403356 4.290505 12 6 0 0.041187 10.303161 5.229378 13 6 0 0.060699 9.131455 4.219259 14 6 0 -1.251236 8.299380 4.378402 15 6 0 -1.236341 7.070965 3.468131 16 6 0 -1.416643 7.872531 5.805724 17 6 0 -2.172748 7.350965 8.051055 18 6 0 -0.872580 7.022504 7.785898 19 6 0 2.813048 4.542544 11.337311 20 6 0 0.073909 6.393678 8.712175 21 6 0 -0.174337 6.353342 10.086973 22 6 0 0.717563 5.746449 10.949449 23 6 0 1.888252 5.170089 10.448201 24 6 0 2.150175 5.213536 9.076926 25 6 0 1.249484 5.820061 8.221384 26 6 0 0.169077 9.642183 2.794991 27 6 0 1.207091 9.216995 1.972983 28 6 0 1.289290 9.684007 0.674068 29 6 0 0.369482 10.570359 0.144962 30 6 0 -0.666695 11.007031 0.957895 31 6 0 -0.744672 10.537896 2.253314 32 1 0 4.037210 12.242262 5.144394 33 1 0 0.133760 12.770100 3.844064 34 1 0 1.064421 7.914957 5.314807 35 1 0 -2.087820 8.945191 4.109626 36 1 0 -2.732553 7.191911 8.956091 37 1 0 -1.064019 6.817221 10.490096 38 1 0 0.522195 5.721182 12.011691 39 1 0 3.056713 4.769605 8.691744 40 1 0 1.444413 5.849633 7.159611 41 1 0 1.945715 8.532842 2.358661 42 1 0 0.472471 10.911515 -0.874161 43 1 0 -1.409207 11.707118 0.604440 44 1 0 -0.911014 10.826180 5.183040 45 1 0 0.174102 9.901077 6.231358 46 1 0 -0.369826 6.454994 3.699096 47 1 0 -2.138592 6.477978 3.608788 48 1 0 -1.178006 7.372864 2.423923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818787 0.000000 3 F 8.625003 5.410155 0.000000 4 O 4.664151 4.216768 4.771021 0.000000 5 N 5.382741 3.464635 5.612619 2.992480 0.000000 6 N 6.163507 4.751085 5.822069 3.125010 1.347904 7 N 7.502736 4.601728 5.714131 4.763677 2.185579 8 N 2.552343 5.219549 7.417934 2.824704 4.495711 9 N 9.330556 12.580898 13.296237 9.059891 10.401674 10 C 7.340776 5.230084 5.844635 4.213707 2.072645 11 C 6.332921 3.368448 5.543924 4.085468 1.346183 12 C 3.972936 2.918727 5.880385 2.416576 1.437974 13 C 3.996015 2.862496 4.865228 1.400641 2.491468 14 C 2.840366 3.060944 5.793265 2.434532 3.826177 15 C 3.749604 3.990385 5.477038 2.893033 5.031988 16 C 1.734580 4.194300 7.112360 2.968577 4.290545 17 C 1.713660 6.218964 9.489597 5.021345 5.935199 18 C 2.539398 6.260236 8.788097 4.133270 5.437467 19 C 8.174919 11.467696 12.382347 8.029504 9.394266 20 C 3.976432 7.537376 9.529049 4.813576 6.204082 21 C 4.692613 8.592925 10.877529 6.129124 7.179249 22 C 6.063022 9.816744 11.701274 7.012774 8.119396 23 C 6.751544 10.110992 11.320290 6.818585 8.210023 24 C 6.280714 9.233325 10.030043 5.663249 7.369449 25 C 4.968435 7.923049 9.064574 4.532126 6.324491 26 C 5.196094 2.367274 3.612935 2.342015 2.887905 27 C 6.352426 3.616700 2.342122 2.627632 3.656525 28 C 7.498991 4.070731 1.339461 4.009260 4.610994 29 C 7.723527 3.611983 2.343712 4.918389 4.958593 30 C 6.809023 2.344338 3.599315 4.772160 4.416201 31 C 5.508452 1.358186 4.052408 3.662863 3.382554 32 H 8.245861 6.284500 6.279797 4.899077 3.110435 33 H 6.276671 2.707051 5.706307 4.608107 2.128160 34 H 4.198863 4.761291 5.713479 0.969118 3.361270 35 H 2.833446 2.346325 6.086066 3.345492 4.031558 36 H 2.447653 7.109450 10.562895 6.080024 6.840963 37 H 4.415203 8.577312 11.375578 6.623569 7.382715 38 H 6.760814 10.660615 12.741890 8.029891 8.952679 39 H 7.103609 9.694541 9.900811 5.846892 7.722115 40 H 4.904706 7.334353 8.065378 3.682747 5.836954 41 H 6.510417 4.498883 2.587478 2.230358 3.894643 42 H 8.747234 4.499480 2.580169 5.956853 5.918921 43 H 7.236544 2.554081 4.496844 5.736535 5.077280 44 H 3.719125 2.312925 6.376092 3.345705 2.054688 45 H 3.612745 3.890824 6.708413 2.588788 2.049054 46 H 4.228121 4.800605 5.422439 2.540391 5.189303 47 H 3.536903 4.578677 6.415339 3.889748 5.936380 48 H 4.640913 3.727005 4.690194 3.248674 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789170 6.651589 0.000000 9 N 9.721735 11.942489 7.610703 0.000000 10 C 1.318245 1.356455 6.091777 10.757589 0.000000 11 C 2.203850 1.314115 5.746182 11.695613 2.078487 12 C 2.430450 3.584108 3.283128 9.918502 3.457620 13 C 3.221850 4.405801 2.963326 9.986813 4.230469 14 C 4.648976 5.823615 2.467778 10.018824 5.719014 15 C 5.703298 6.883013 3.142066 10.299108 6.731300 16 C 4.935961 6.455211 1.300119 8.868125 6.158519 17 C 6.394525 8.085733 2.300854 7.743568 7.658927 18 C 5.661587 7.580921 1.375932 6.846026 6.970887 19 C 8.792111 11.025229 6.468954 1.158634 9.884908 20 C 6.125196 8.232592 2.455163 5.380108 7.419463 21 C 7.068990 9.143574 3.722327 4.820160 8.319604 22 C 7.816391 9.966049 4.862430 3.501064 9.016368 23 C 7.734723 9.966856 5.073003 2.586769 8.902574 24 C 6.876956 9.133872 4.233119 3.505125 8.061447 25 C 6.021329 8.235023 2.855526 4.824524 7.281190 26 C 3.702424 4.172098 4.422305 11.350024 4.319144 27 C 4.082600 4.502929 5.190482 11.583476 4.515788 28 C 5.068622 4.942480 6.532403 12.913166 5.204904 29 C 5.672105 5.102384 7.190800 13.960968 5.690952 30 C 5.400622 4.801321 6.662743 13.776255 5.528845 31 C 4.468210 4.327033 5.338337 12.531560 4.866891 32 H 2.092487 2.143154 6.809884 10.745511 1.076928 33 H 3.226182 2.143894 6.093682 12.474215 3.137061 34 H 3.386238 5.292491 2.029900 8.173754 4.614623 35 H 5.083480 5.901774 3.315727 10.920564 6.032941 36 H 7.280624 8.951914 3.338923 7.695929 8.525913 37 H 7.417206 9.360852 4.060842 5.622473 8.649366 38 H 8.652801 10.755591 5.819695 3.476955 9.817688 39 H 7.105195 9.360169 4.870886 3.484913 8.220737 40 H 5.548032 7.729084 2.501254 5.639040 6.798150 41 H 3.997248 4.827267 4.948752 10.816035 4.534283 42 H 6.587830 5.791775 8.259890 14.972119 6.464786 43 H 6.157818 5.301295 7.411729 14.657567 6.202050 44 H 3.273979 3.914143 3.771838 10.651519 4.104316 45 H 2.579388 4.189950 2.672835 8.938263 3.785601 46 H 5.611713 7.032362 2.938076 9.551374 6.684059 47 H 6.658602 7.847846 3.447461 10.482944 7.723567 48 H 5.917160 6.798911 4.142306 11.246137 6.789032 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417021 1.547132 0.000000 14 C 4.702712 2.531730 1.561681 0.000000 15 C 5.857279 3.896300 2.547964 1.528993 0.000000 16 C 5.373627 2.892301 2.506850 1.498935 2.477772 17 C 7.071897 4.645302 4.779235 3.903467 4.685985 18 C 6.696429 4.258342 4.247305 3.658527 4.333334 19 C 10.704281 8.841650 8.905066 8.891493 9.204046 20 C 7.523777 5.235934 5.261358 4.916228 5.447519 21 C 8.466669 6.264483 6.496401 6.126545 6.741803 22 C 9.421363 7.344407 7.562089 7.319309 7.844883 23 C 9.536834 7.549582 7.604741 7.516070 7.880215 24 C 8.707949 6.719802 6.581256 6.570248 6.810074 25 C 7.670338 5.523611 5.328748 5.212402 5.507949 26 C 3.259602 2.525765 1.516948 2.515472 3.006572 27 C 3.943427 3.625355 2.523349 3.559695 3.579284 28 C 4.531442 4.763609 3.792510 4.700378 4.584058 29 C 4.582523 5.102005 4.331938 5.070116 5.086047 30 C 3.997536 4.386581 3.831890 4.401469 4.703019 31 C 3.290462 3.087010 2.547870 3.127868 3.706363 32 H 3.117407 4.442470 5.132800 6.640837 7.573804 33 H 1.077581 2.830804 3.658668 4.710739 5.873554 34 H 4.603842 2.599582 1.920299 2.527232 3.068556 35 H 4.668608 2.762353 2.159362 1.090497 2.156213 36 H 7.948858 5.591234 5.831094 4.937208 5.689550 37 H 8.607025 6.406904 6.778205 6.291634 7.028661 38 H 10.224469 8.199126 8.518505 8.249804 8.826482 39 H 9.038731 7.190384 6.928561 7.044335 7.142318 40 H 7.165466 5.052599 4.618516 4.582893 4.722829 41 H 4.418953 3.873277 2.715409 3.788713 3.673348 42 H 5.406041 6.148926 5.411201 6.114232 6.043621 43 H 4.481841 5.046264 4.675637 5.087280 5.452020 44 H 2.665271 1.087374 2.178346 2.673558 4.141061 45 H 3.283887 1.087797 2.157249 2.833808 4.199322 46 H 6.142464 4.161621 2.760320 2.154089 1.087939 47 H 6.760151 4.691457 3.500071 2.167305 1.088796 48 H 5.807275 4.235995 2.801832 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718650 6.598854 5.687407 0.000000 20 C 3.585556 2.530009 1.466033 4.221484 0.000000 21 C 4.709602 3.022227 2.496050 3.710365 1.397613 22 C 5.960953 4.396482 3.763632 2.447628 2.416318 23 C 6.306990 5.195599 4.259283 1.428138 2.793349 24 C 5.522066 4.930383 3.751822 2.449280 2.415918 25 C 4.142015 3.752912 2.477635 3.712921 1.397100 26 C 3.835452 6.193548 5.732096 10.294083 6.750919 27 C 4.835439 7.200580 6.552161 10.588684 7.394047 28 C 6.077616 8.476364 7.895278 11.935713 8.770096 29 C 6.520179 8.906949 8.515509 12.945047 9.535678 30 C 5.821422 8.120833 7.908253 12.713398 9.053197 31 C 4.491696 6.768289 6.556206 11.450792 7.717610 32 H 7.019717 8.422413 7.637372 9.956729 7.914717 33 H 5.498913 7.237802 7.041707 11.446398 8.022521 34 H 2.529521 4.276026 3.264159 7.120493 3.851949 35 H 2.116087 4.252485 4.323020 9.779633 5.689177 36 H 3.481332 1.075997 2.203984 6.591134 2.927951 37 H 4.814704 2.731865 2.718727 4.574230 2.152968 38 H 6.848462 5.060192 4.636395 2.663078 3.397060 39 H 6.161833 5.866956 4.619032 2.666450 3.396344 40 H 3.756430 4.016531 2.671389 4.586374 2.141196 41 H 4.860422 7.124740 6.299112 9.863616 6.960375 42 H 7.577931 9.966653 9.588023 13.970045 10.605071 43 H 6.462002 8.660897 8.591095 13.577668 9.806510 44 H 3.060627 4.679167 4.609154 9.551323 5.750820 45 H 2.612783 3.914342 3.434868 7.858032 4.297247 46 H 2.746474 4.795085 4.156535 8.492967 5.033053 47 H 2.700466 4.527363 4.398585 9.380550 5.562987 48 H 3.426834 5.714421 5.382083 10.167975 6.486000 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405171 1.397839 0.000000 24 C 2.778976 2.417170 1.396741 0.000000 25 C 2.406673 2.780412 2.406075 1.382414 0.000000 26 C 8.006711 9.053881 9.029220 7.937278 6.724705 27 C 8.714682 9.636455 9.416515 8.208721 7.112207 28 C 10.091497 11.018833 10.782759 9.556896 8.479013 29 C 10.813073 11.837575 11.731423 10.566286 9.411075 30 C 10.258621 11.376337 11.430816 10.364266 9.128783 31 C 8.899550 10.035879 10.144053 9.126370 7.864636 32 H 8.766162 9.322784 9.097473 8.272164 7.647480 33 H 8.957880 10.007947 10.220227 9.410124 8.289079 34 H 5.171724 6.047473 5.879178 4.757108 3.587622 35 H 6.790270 8.055140 8.380815 7.520632 6.149031 36 H 2.920027 4.238648 5.259847 5.269686 4.275322 37 H 1.081307 2.128753 3.380932 3.860038 3.390232 38 H 2.142271 1.080354 2.148096 3.394240 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860289 3.387270 2.139817 1.079924 41 H 8.304917 9.114493 8.760826 7.496312 6.497342 42 H 11.888724 12.904872 12.773577 11.589038 10.452541 43 H 10.959300 12.127321 12.268072 11.252503 9.987188 44 H 6.678138 7.855406 8.218830 7.485653 6.241836 45 H 5.251057 6.310045 6.565235 5.828821 4.665977 46 H 6.391676 7.365600 7.231896 6.067346 4.845245 47 H 6.770577 7.910629 8.043856 7.063489 5.760900 48 H 7.795454 8.883861 8.868099 7.746091 6.474138 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712959 2.384856 1.379956 32 H 5.219441 5.217247 5.837770 6.421979 6.417110 33 H 3.299343 4.156626 4.572537 4.310195 3.475502 34 H 3.183461 3.589352 4.971576 5.853323 5.616081 35 H 2.703266 3.936440 4.873786 4.939440 4.025443 36 H 7.237571 8.269556 9.538221 9.933404 9.099123 37 H 8.289487 9.135539 10.493376 11.097872 10.419944 38 H 10.022300 10.652016 12.034705 12.820183 12.310161 39 H 8.176317 8.266930 9.568608 10.673211 10.610451 40 H 5.921134 6.188421 7.535832 8.523263 8.337674 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137985 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875973 4.168970 5.145554 5.204550 4.236065 45 H 3.446110 4.434952 5.672234 6.126200 5.453392 46 H 3.356486 3.618672 4.725462 5.487683 5.321969 47 H 3.999974 4.622950 5.535484 5.919130 5.450324 48 H 2.664983 3.048419 3.806695 4.220469 3.951942 31 32 33 34 35 31 C 0.000000 32 H 5.842055 0.000000 33 H 2.878344 4.148059 0.000000 34 H 4.418752 5.252817 5.157677 0.000000 35 H 2.790458 7.032596 4.431238 3.528521 0.000000 36 H 7.750774 9.266324 8.091029 5.310249 5.194024 37 H 9.043782 9.166795 9.002288 5.702535 6.803442 38 H 10.955894 10.101464 10.795752 7.067879 8.924631 39 H 9.443363 8.329806 9.800591 5.026547 8.055901 40 H 7.130474 7.186752 7.784827 2.795221 5.600138 41 H 3.357010 5.088660 4.841896 3.145991 4.416482 42 H 3.376703 7.120482 5.082392 6.901673 5.937984 43 H 2.127785 7.110627 3.742438 6.533519 4.513877 44 H 2.948571 5.147009 2.581324 3.520642 2.464794 45 H 4.132133 4.646099 3.732572 2.361653 3.245267 46 H 4.347515 7.416423 6.336811 2.607505 3.053050 47 H 4.501473 8.586361 6.694007 3.903166 2.518046 48 H 3.199112 7.636130 5.733035 3.698588 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700332 2.456141 0.000000 39 H 6.281166 4.940368 4.283845 0.000000 40 H 4.740896 4.280256 4.940614 2.472530 0.000000 41 H 8.198193 8.838670 10.154449 7.450115 5.522684 42 H 10.988242 12.176633 13.891983 11.657955 9.545093 43 H 9.585844 11.034330 13.026401 11.553268 9.242485 44 H 5.546334 6.652820 8.645552 8.045866 5.849862 45 H 4.817924 5.401848 7.141774 6.379260 4.346210 46 H 5.810466 6.835993 8.392462 6.285559 3.953870 47 H 5.427351 6.972962 8.846542 7.466336 5.083413 48 H 6.717036 8.086092 9.876438 7.999711 5.623526 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625734 6.213774 4.689118 0.000000 45 H 4.473082 7.183203 6.118076 1.769820 0.000000 46 H 3.387617 6.440863 6.184012 4.647821 4.310882 47 H 4.739920 6.824275 6.074702 4.784566 4.893264 48 H 3.332782 5.111114 4.706350 4.428251 4.766196 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766834 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395148 0.0704338 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3108136186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2710110647 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000014 -0.000169 0.000149 Rot= 1.000000 0.000006 0.000003 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000584 -0.000001716 -0.000001688 2 9 0.000000005 -0.000000694 -0.000000320 3 9 0.000002188 0.000001786 0.000001250 4 8 0.000000625 0.000001482 -0.000000933 5 7 -0.000000414 0.000000311 0.000001607 6 7 -0.000000628 0.000001018 0.000001092 7 7 -0.000000993 0.000000311 0.000001753 8 7 -0.000000178 -0.000000633 -0.000000331 9 7 -0.000001455 0.000000557 0.000000723 10 6 -0.000001575 0.000001511 0.000002058 11 6 -0.000001495 0.000001048 0.000000099 12 6 -0.000000758 -0.000000752 -0.000000713 13 6 0.000000041 -0.000000893 0.000000276 14 6 0.000000821 -0.000000031 -0.000000875 15 6 0.000001967 -0.000000502 -0.000001069 16 6 0.000000202 -0.000001038 -0.000000455 17 6 -0.000001254 -0.000001388 -0.000001438 18 6 0.000000462 -0.000000686 -0.000001613 19 6 -0.000001546 0.000000620 0.000000261 20 6 -0.000001188 -0.000000702 0.000000752 21 6 -0.000000705 -0.000001280 -0.000000349 22 6 -0.000001215 -0.000000679 -0.000000891 23 6 -0.000001099 -0.000000126 0.000001116 24 6 -0.000000006 -0.000000016 0.000001254 25 6 -0.000000068 0.000000229 -0.000000638 26 6 0.000000793 0.000000504 0.000000447 27 6 0.000001791 0.000001019 0.000000102 28 6 0.000002370 0.000000878 0.000000603 29 6 0.000001531 0.000000671 0.000000266 30 6 0.000001228 0.000000259 -0.000000402 31 6 0.000000698 0.000000162 0.000000295 32 1 -0.000001841 0.000001621 0.000002416 33 1 -0.000001459 0.000000305 0.000000646 34 1 -0.000000012 0.000000116 0.000001147 35 1 0.000000366 -0.000000803 -0.000001252 36 1 -0.000001264 -0.000001885 -0.000001639 37 1 -0.000001406 -0.000001420 -0.000000999 38 1 -0.000001936 -0.000000944 -0.000000700 39 1 0.000000083 0.000000809 0.000000678 40 1 0.000000256 0.000000293 -0.000000047 41 1 0.000001600 0.000001221 0.000000838 42 1 0.000002045 0.000001114 0.000000290 43 1 0.000000897 -0.000000122 -0.000000413 44 1 -0.000001258 -0.000000571 -0.000000127 45 1 -0.000000901 -0.000000079 0.000000070 46 1 0.000001699 0.000000173 -0.000000562 47 1 0.000001650 -0.000000862 -0.000001518 48 1 0.000001919 -0.000000196 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000001060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000992 RMS 0.000000223 Search for a local minimum. Step number 182 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 DE= -1.65D-07 DEPred=-1.65D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.51D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00190 0.00227 0.00444 0.00584 Eigenvalues --- 0.00608 0.00692 0.00753 0.00976 0.01195 Eigenvalues --- 0.01469 0.01514 0.01711 0.01802 0.01931 Eigenvalues --- 0.01950 0.02031 0.02093 0.02137 0.02160 Eigenvalues --- 0.02172 0.02206 0.02230 0.02246 0.02297 Eigenvalues --- 0.02317 0.02325 0.02343 0.02499 0.02679 Eigenvalues --- 0.02842 0.03104 0.03669 0.03927 0.04116 Eigenvalues --- 0.04329 0.04825 0.04920 0.05151 0.05275 Eigenvalues --- 0.05493 0.05606 0.05718 0.05866 0.06374 Eigenvalues --- 0.07385 0.07807 0.08444 0.08716 0.10571 Eigenvalues --- 0.11744 0.12091 0.13372 0.13699 0.13832 Eigenvalues --- 0.14121 0.14678 0.14827 0.14870 0.15267 Eigenvalues --- 0.15564 0.15785 0.15889 0.16252 0.16819 Eigenvalues --- 0.17226 0.17834 0.18609 0.19706 0.19999 Eigenvalues --- 0.20456 0.21303 0.21934 0.21976 0.22212 Eigenvalues --- 0.22454 0.22989 0.23207 0.23574 0.23914 Eigenvalues --- 0.24620 0.25153 0.25195 0.25737 0.26735 Eigenvalues --- 0.27477 0.27947 0.28648 0.29268 0.30897 Eigenvalues --- 0.31130 0.32136 0.33427 0.33882 0.35755 Eigenvalues --- 0.36178 0.36427 0.37919 0.38422 0.40111 Eigenvalues --- 0.41307 0.41728 0.42717 0.42995 0.43846 Eigenvalues --- 0.44492 0.44786 0.45749 0.46165 0.46953 Eigenvalues --- 0.47295 0.47541 0.48063 0.48391 0.48903 Eigenvalues --- 0.49261 0.49535 0.49678 0.50380 0.52002 Eigenvalues --- 0.52320 0.52757 0.54445 0.55590 0.56699 Eigenvalues --- 0.58435 0.59625 0.60316 0.60581 0.62119 Eigenvalues --- 0.62519 0.63263 0.63669 0.64808 0.66421 Eigenvalues --- 0.72054 0.75305 1.29981 Eigenvalue 1 is 1.16D-06 Eigenvector: D63 D67 D65 D14 D15 1 0.26515 0.24698 0.22230 -0.18869 -0.17591 D35 D44 D43 D47 D38 1 -0.16766 -0.16577 -0.15483 -0.14543 -0.14263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.58389239D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01751 -0.01751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 -0.00000 0.00001 0.00001 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92366 -0.00000 0.00000 -0.00000 0.00000 2.92366 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00000 2.95114 R22 2.86662 -0.00000 -0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 -0.00000 0.00001 0.00001 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R27 2.05753 0.00000 -0.00000 0.00000 -0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 0.00000 -0.00000 0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 -0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 -0.00000 0.00000 -0.00000 2.60774 R51 2.04088 0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 -0.00000 1.56068 A2 1.86475 -0.00000 0.00000 -0.00001 -0.00001 1.86474 A3 1.91596 0.00000 -0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 -0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 -0.00000 0.00000 1.95957 A9 2.01601 0.00000 -0.00000 0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 0.00000 2.11951 A11 2.14763 0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 0.00000 1.97405 A16 1.88671 0.00000 -0.00000 0.00000 0.00000 1.88672 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 -0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 -0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 -0.00000 0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 -0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 -0.00000 0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91250 A27 1.93822 -0.00000 -0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 -0.00000 0.00001 0.00000 1.91928 A29 1.87950 0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91685 0.00000 -0.00000 0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 -0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 -0.00000 0.00000 -0.00000 1.92708 A36 1.90099 0.00000 -0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 -0.00000 -0.00000 1.98503 A40 2.14217 -0.00000 -0.00000 0.00000 0.00000 2.14217 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 -0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 -0.00000 -0.00000 -0.00000 2.24269 A45 1.99028 -0.00000 -0.00000 0.00000 -0.00000 1.99028 A46 2.08532 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 0.00000 -0.00000 0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 -0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 -0.00000 0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 -0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 -0.00000 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0.00621 D116 3.13925 0.00000 -0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 -0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 -0.00000 0.00000 0.00000 3.12994 D119 -3.13917 0.00000 -0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00001 0.00001 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00001 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.634254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904977 8.064285 6.675686 2 9 0 -1.752094 11.004186 3.035851 3 9 0 2.296315 9.258811 -0.100042 4 8 0 1.182317 8.323117 4.443759 5 7 0 1.088857 11.261560 5.002152 6 7 0 2.345376 11.047049 5.440319 7 7 0 2.230139 12.966001 4.247755 8 7 0 -0.469165 7.321263 6.504814 9 7 0 3.560738 4.031805 12.060187 10 6 0 2.985799 12.095795 4.963077 11 6 0 1.043334 12.403359 4.290511 12 6 0 0.041208 10.303141 5.229381 13 6 0 0.060710 9.131442 4.219252 14 6 0 -1.251223 8.299370 4.378398 15 6 0 -1.236332 7.070955 3.468126 16 6 0 -1.416636 7.872519 5.805722 17 6 0 -2.172746 7.350959 8.051053 18 6 0 -0.872573 7.022509 7.785905 19 6 0 2.813019 4.542529 11.337338 20 6 0 0.073911 6.393687 8.712188 21 6 0 -0.174342 6.353354 10.086983 22 6 0 0.717546 5.746452 10.949463 23 6 0 1.888235 5.170084 10.448222 24 6 0 2.150168 5.213533 9.076950 25 6 0 1.249485 5.820064 8.221403 26 6 0 0.169083 9.642186 2.794988 27 6 0 1.207096 9.217010 1.972971 28 6 0 1.289287 9.684034 0.674061 29 6 0 0.369473 10.570387 0.144968 30 6 0 -0.666699 11.007051 0.957911 31 6 0 -0.744668 10.537904 2.253325 32 1 0 4.037217 12.242267 5.144295 33 1 0 0.133717 12.770110 3.844113 34 1 0 1.064434 7.914942 5.314788 35 1 0 -2.087805 8.945182 4.109621 36 1 0 -2.732551 7.191901 8.956087 37 1 0 -1.064023 6.817239 10.490101 38 1 0 0.522172 5.721181 12.011704 39 1 0 3.056707 4.769599 8.691772 40 1 0 1.444418 5.849635 7.159630 41 1 0 1.945725 8.532857 2.358639 42 1 0 0.472457 10.911555 -0.874152 43 1 0 -1.409215 11.707137 0.604465 44 1 0 -0.911002 10.826147 5.183071 45 1 0 0.174152 9.901047 6.231353 46 1 0 -0.369821 6.454981 3.699094 47 1 0 -2.138587 6.477973 3.608781 48 1 0 -1.177995 7.372854 2.423918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818771 0.000000 3 F 8.625012 5.410155 0.000000 4 O 4.664168 4.216764 4.771021 0.000000 5 N 5.382750 3.464619 5.612606 2.992488 0.000000 6 N 6.163540 4.751060 5.822011 3.125003 1.347904 7 N 7.502739 4.601696 5.714103 4.763688 2.185580 8 N 2.552344 5.219533 7.417958 2.824721 4.495705 9 N 9.330553 12.580895 13.296298 9.059924 10.401702 10 C 7.340800 5.230051 5.844574 4.213708 2.072646 11 C 6.332913 3.368423 5.543925 4.085484 1.346184 12 C 3.972944 2.918727 5.880382 2.416574 1.437974 13 C 3.996022 2.862493 4.865229 1.400641 2.491469 14 C 2.840370 3.060937 5.793270 2.434533 3.826175 15 C 3.749603 3.990386 5.477055 2.893032 5.031989 16 C 1.734581 4.194288 7.112374 2.968591 4.290550 17 C 1.713660 6.218944 9.489613 5.021365 5.935204 18 C 2.539400 6.260217 8.788121 4.133291 5.437466 19 C 8.174915 11.467691 12.382405 8.029537 9.394290 20 C 3.976432 7.537360 9.529083 4.813600 6.204085 21 C 4.692611 8.592904 10.877560 6.129149 7.179253 22 C 6.063019 9.816728 11.701313 7.012802 8.119408 23 C 6.751541 10.110983 11.320340 6.818615 8.210040 24 C 6.280712 9.233319 10.030095 5.663276 7.369463 25 C 4.968433 7.923039 9.064617 4.532150 6.324497 26 C 5.196098 2.367274 3.612934 2.342014 2.887894 27 C 6.352436 3.616700 2.342121 2.627632 3.656515 28 C 7.498996 4.070732 1.339461 4.009260 4.610980 29 C 7.723525 3.611985 2.343711 4.918388 4.958575 30 C 6.809017 2.344339 3.599314 4.772159 4.416180 31 C 5.508448 1.358188 4.052406 3.662861 3.382535 32 H 8.245893 6.284465 6.279714 4.899075 3.110437 33 H 6.276643 2.707038 5.706348 4.608132 2.128161 34 H 4.198877 4.761283 5.713484 0.969120 3.361278 35 H 2.833450 2.346313 6.086061 3.345490 4.031551 36 H 2.447654 7.109431 10.562911 6.080045 6.840971 37 H 4.415201 8.577284 11.375600 6.623591 7.382714 38 H 6.760812 10.660599 12.741931 8.029922 8.952695 39 H 7.103608 9.694539 9.900870 5.846918 7.722130 40 H 4.904704 7.334347 8.065423 3.682766 5.836957 41 H 6.510435 4.498883 2.587477 2.230361 3.894638 42 H 8.747231 4.499481 2.580168 5.956852 5.918902 43 H 7.236532 2.554084 4.496842 5.736533 5.077259 44 H 3.719101 2.312939 6.376105 3.345703 2.054691 45 H 3.612777 3.890832 6.708398 2.588774 2.049053 46 H 4.228118 4.800608 5.422470 2.540391 5.189307 47 H 3.536898 4.578672 6.415356 3.889749 5.936378 48 H 4.640913 3.727013 4.690207 3.248666 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789183 6.651589 0.000000 9 N 9.721800 11.942548 7.610705 0.000000 10 C 1.318245 1.356454 6.091788 10.757669 0.000000 11 C 2.203849 1.314116 5.746172 11.695645 2.078488 12 C 2.430450 3.584108 3.283109 9.918501 3.457621 13 C 3.221840 4.405800 2.963327 9.986829 4.230462 14 C 4.648972 5.823607 2.467783 10.018830 5.719007 15 C 5.703289 6.883009 3.142081 10.299118 6.731292 16 C 4.935979 6.455214 1.300120 8.868126 6.158534 17 C 6.394563 8.085739 2.300853 7.743563 7.658959 18 C 5.661616 7.580925 1.375931 6.846024 6.970912 19 C 8.792172 11.025281 6.468956 1.158634 9.884982 20 C 6.125231 8.232606 2.455164 5.380106 7.419498 21 C 7.069034 9.143589 3.722326 4.820160 8.319647 22 C 7.816446 9.966079 4.862430 3.501065 9.016426 23 C 7.734777 9.966896 5.073005 2.586769 8.902636 24 C 6.876997 9.133908 4.233121 3.505124 8.061498 25 C 6.021360 8.235046 2.855528 4.824523 7.281227 26 C 3.702387 4.172078 4.422313 11.350049 4.319108 27 C 4.082552 4.502910 5.190501 11.583518 4.515742 28 C 5.068565 4.942449 6.532421 12.913213 5.204844 29 C 5.672049 5.102343 7.190810 13.961005 5.690888 30 C 5.400573 4.801274 6.662746 13.776277 5.528785 31 C 4.468169 4.326994 5.338336 12.531575 4.866843 32 H 2.092487 2.143154 6.809903 10.745617 1.076928 33 H 3.226182 2.143895 6.093663 12.474226 3.137062 34 H 3.386247 5.292507 2.029912 8.173781 4.614637 35 H 5.083473 5.901754 3.315728 10.920568 6.032927 36 H 7.280669 8.951923 3.338921 7.695917 8.525950 37 H 7.417249 9.360858 4.060839 5.622475 8.649404 38 H 8.652863 10.755626 5.819695 3.476956 9.817754 39 H 7.105232 9.360210 4.870889 3.484911 8.220787 40 H 5.548051 7.729104 2.501255 5.639040 6.798177 41 H 3.997204 4.827258 4.948779 10.816088 4.534245 42 H 6.587771 5.791729 8.259902 14.972159 6.464716 43 H 6.157773 5.301245 7.411727 14.657583 6.201992 44 H 3.273985 3.914149 3.771795 10.651491 4.104322 45 H 2.579393 4.189951 2.672812 8.938247 3.785604 46 H 5.611706 7.032368 2.938091 9.551385 6.684057 47 H 6.658598 7.847839 3.447479 10.482953 7.723560 48 H 5.917139 6.798901 4.142319 11.246149 6.789012 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417026 1.547133 0.000000 14 C 4.702706 2.531729 1.561678 0.000000 15 C 5.857280 3.896301 2.547964 1.528993 0.000000 16 C 5.373623 2.892300 2.506855 1.498939 2.477775 17 C 7.071888 4.645299 4.779241 3.903471 4.685989 18 C 6.696419 4.258328 4.247309 3.658532 4.333346 19 C 10.704307 8.841647 8.905081 8.891499 9.204058 20 C 7.523773 5.235919 5.261364 4.916233 5.447533 21 C 8.466663 6.264470 6.496406 6.126549 6.741814 22 C 9.421369 7.344398 7.562098 7.319313 7.844894 23 C 9.536851 7.549575 7.604753 7.516076 7.880227 24 C 8.707966 6.719792 6.581267 6.570254 6.810088 25 C 7.670345 5.523596 5.328755 5.212407 5.507964 26 C 3.259599 2.525764 1.516948 2.515474 3.006582 27 C 3.943429 3.625353 2.523351 3.559701 3.579299 28 C 4.531439 4.763606 3.792511 4.700383 4.584074 29 C 4.582511 5.102003 4.331938 5.070118 5.086060 30 C 3.997514 4.386580 3.831889 4.401469 4.703032 31 C 3.290441 3.087009 2.547869 3.127869 3.706374 32 H 3.117408 4.442470 5.132791 6.640830 7.573792 33 H 1.077581 2.830805 3.658683 4.710736 5.873565 34 H 4.603854 2.599573 1.920295 2.527227 3.068550 35 H 4.668591 2.762356 2.159358 1.090497 2.156211 36 H 7.948849 5.591233 5.831101 4.937212 5.689553 37 H 8.607009 6.406888 6.778208 6.291635 7.028670 38 H 10.224477 8.199121 8.518517 8.249809 8.826492 39 H 9.038754 7.190374 6.928573 7.044342 7.142332 40 H 7.165474 5.052581 4.618520 4.582896 4.722843 41 H 4.418962 3.873274 2.715413 3.788722 3.673364 42 H 5.406026 6.148923 5.411201 6.114234 6.043636 43 H 4.481814 5.046264 4.675636 5.087279 5.452030 44 H 2.665275 1.087375 2.178347 2.673547 4.141056 45 H 3.283887 1.087797 2.157246 2.833815 4.199323 46 H 6.142474 4.161618 2.760320 2.154088 1.087939 47 H 6.760147 4.691457 3.500069 2.167306 1.088796 48 H 5.807276 4.235996 2.801829 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222532 1.366979 0.000000 19 C 7.718652 6.598848 5.687404 0.000000 20 C 3.585557 2.530007 1.466032 4.221482 0.000000 21 C 4.709602 3.022225 2.496048 3.710364 1.397612 22 C 5.960953 4.396477 3.763628 2.447628 2.416315 23 C 6.306991 5.195594 4.259281 1.428138 2.793347 24 C 5.522067 4.930378 3.751820 2.449280 2.415917 25 C 4.142015 3.752908 2.477633 3.712921 1.397099 26 C 3.835459 6.193553 5.732103 10.294107 6.750930 27 C 4.835453 7.200594 6.552180 10.588726 7.394072 28 C 6.077627 8.476375 7.895295 11.935758 8.770121 29 C 6.520184 8.906951 8.515517 12.945081 9.535693 30 C 5.821423 8.120828 7.908253 12.713417 9.053201 31 C 4.491697 6.768284 6.556203 11.450805 7.717611 32 H 7.019736 8.422457 7.637409 9.956827 7.914767 33 H 5.498899 7.237770 7.041680 11.446404 8.022500 34 H 2.529530 4.276044 3.264177 7.120521 3.851971 35 H 2.116089 4.252487 4.323022 9.779638 5.689180 36 H 3.481332 1.075996 2.203982 6.591121 2.927946 37 H 4.814702 2.731863 2.718724 4.574229 2.152966 38 H 6.848463 5.060189 4.636393 2.663075 3.397058 39 H 6.161834 5.866952 4.619031 2.666451 3.396344 40 H 3.756429 4.016526 2.671386 4.586375 2.141196 41 H 4.860442 7.124764 6.299141 9.863668 6.960411 42 H 7.577936 9.966655 9.588032 13.970082 10.605087 43 H 6.461998 8.660886 8.591089 13.577681 9.806508 44 H 3.060601 4.679129 4.609108 9.551292 5.750776 45 H 2.612794 3.914356 3.434857 7.858015 4.297227 46 H 2.746474 4.795087 4.156546 8.492980 5.033068 47 H 2.700467 4.527367 4.398599 9.380561 5.563004 48 H 3.426837 5.714425 5.382093 10.167988 6.486014 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405171 1.397839 0.000000 24 C 2.778976 2.417171 1.396741 0.000000 25 C 2.406672 2.780411 2.406075 1.382414 0.000000 26 C 8.006719 9.053895 9.029239 7.937298 6.724720 27 C 8.714705 9.636485 9.416551 8.208758 7.112239 28 C 10.091519 11.018863 10.782797 9.556937 8.479047 29 C 10.813083 11.837593 11.731451 10.566316 9.411099 30 C 10.258620 11.376342 11.430830 10.364284 9.128796 31 C 8.899547 10.035880 10.144062 9.126382 7.864643 32 H 8.766225 9.322864 9.097557 8.272232 7.647532 33 H 8.957851 10.007928 10.220224 9.410128 8.289074 34 H 5.171748 6.047499 5.879204 4.757130 3.587641 35 H 6.790270 8.055141 8.380818 7.520636 6.149034 36 H 2.920021 4.238637 5.259836 5.269677 4.275314 37 H 1.081307 2.128752 3.380932 3.860038 3.390231 38 H 2.142271 1.080354 2.148095 3.394239 3.860718 39 H 3.859349 3.394567 2.147285 1.080395 2.142610 40 H 3.382827 3.860288 3.387270 2.139818 1.079924 41 H 8.304952 9.114534 8.760873 7.496359 6.497384 42 H 11.888735 12.904891 12.773608 11.589071 10.452568 43 H 10.959291 12.127319 12.268080 11.252515 9.987195 44 H 6.678091 7.855364 8.218795 7.485618 6.241797 45 H 5.251043 6.310031 6.565216 5.828794 4.665947 46 H 6.391688 7.365612 7.231909 6.067361 4.845261 47 H 6.770590 7.910640 8.043869 7.063504 5.760916 48 H 7.795464 8.883871 8.868112 7.746106 6.474152 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423806 1.382613 0.000000 30 C 2.436441 2.783111 2.378408 1.387517 0.000000 31 C 1.389479 2.373340 2.712958 2.384855 1.379955 32 H 5.219398 5.217188 5.837693 6.421899 6.417040 33 H 3.299367 4.156661 4.572574 4.310224 3.475515 34 H 3.183459 3.589355 4.971579 5.853323 5.616078 35 H 2.703261 3.936437 4.873779 4.939431 4.025434 36 H 7.237577 8.269570 9.538232 9.933405 9.099117 37 H 8.289489 9.135556 10.493390 11.097873 10.419934 38 H 10.022315 10.652047 12.034734 12.820200 12.310166 39 H 8.176340 8.266971 9.568655 10.673248 10.610475 40 H 5.921150 6.188454 7.535867 8.523291 8.337690 41 H 2.139501 1.078136 2.143344 3.396533 3.861144 42 H 3.894344 3.393713 2.137985 1.079633 2.159456 43 H 3.399036 3.862464 3.373382 2.160340 1.079989 44 H 2.875985 4.168982 5.145568 5.204567 4.236082 45 H 3.446105 4.434941 5.672224 6.126194 5.453391 46 H 3.356501 3.618697 4.725489 5.487707 5.321988 47 H 3.999981 4.622964 5.535498 5.919140 5.450332 48 H 2.664992 3.048430 3.806710 4.220484 3.951960 31 32 33 34 35 31 C 0.000000 32 H 5.842001 0.000000 33 H 2.878351 4.148061 0.000000 34 H 4.418748 5.252832 5.157691 0.000000 35 H 2.790451 7.032582 4.431222 3.528516 0.000000 36 H 7.750770 9.266376 8.090994 5.310268 5.194028 37 H 9.043772 9.166854 9.002244 5.702556 6.803440 38 H 10.955896 10.101555 10.795733 7.067908 8.924633 39 H 9.443379 8.329872 9.800605 5.026566 8.055905 40 H 7.130483 7.186788 7.784829 2.795232 5.600140 41 H 3.357010 5.088608 4.841933 3.145999 4.416481 42 H 3.376702 7.120393 5.082420 6.901673 5.937975 43 H 2.127785 7.110558 3.742441 6.533516 4.513868 44 H 2.948587 5.147016 2.581325 3.520627 2.464790 45 H 4.132133 4.646104 3.732570 2.361632 3.245285 46 H 4.347530 7.416418 6.336831 2.607497 3.053047 47 H 4.501479 8.586352 6.694007 3.903163 2.518043 48 H 3.199128 7.636103 5.733054 3.698577 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700323 2.456142 0.000000 39 H 6.281157 4.940368 4.283845 0.000000 40 H 4.740887 4.280253 4.940613 2.472532 0.000000 41 H 8.198216 8.838699 10.154491 7.450166 5.522726 42 H 10.988243 12.176634 13.892002 11.657996 9.545124 43 H 9.585831 11.034313 13.026398 11.553287 9.242497 44 H 5.546299 6.652768 8.645513 8.045836 5.849826 45 H 4.817942 5.401840 7.141768 6.379227 4.346172 46 H 5.810467 6.836002 8.392473 6.285575 3.953887 47 H 5.427353 6.972973 8.846552 7.466353 5.083430 48 H 6.717039 8.086099 9.876448 7.999727 5.623541 41 42 43 44 45 41 H 0.000000 42 H 4.275472 0.000000 43 H 4.940527 2.521894 0.000000 44 H 4.625742 6.213791 4.689136 0.000000 45 H 4.473067 7.183197 6.118079 1.769821 0.000000 46 H 3.387645 6.440889 6.184029 4.647812 4.310871 47 H 4.739938 6.824287 6.074707 4.784556 4.893269 48 H 3.332791 5.111131 4.706367 4.428255 4.766196 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395167 0.0704336 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3106099163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2708073412 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000009 -0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 -0.000002338 -0.000001945 2 9 0.000000935 -0.000000654 -0.000000908 3 9 0.000002440 0.000001730 0.000000986 4 8 -0.000000279 -0.000000793 0.000002313 5 7 0.000000428 0.000001149 0.000000040 6 7 -0.000001110 0.000000123 0.000002396 7 7 -0.000002068 0.000000851 0.000001123 8 7 -0.000000460 -0.000000952 -0.000001847 9 7 -0.000002109 0.000000962 0.000000338 10 6 -0.000001787 0.000001373 0.000001926 11 6 -0.000001438 0.000001406 0.000000939 12 6 -0.000001569 -0.000001203 -0.000000236 13 6 0.000001285 0.000000894 -0.000000004 14 6 -0.000000013 -0.000001315 -0.000000219 15 6 0.000002173 -0.000000191 -0.000000525 16 6 0.000001423 0.000000427 -0.000000533 17 6 -0.000001156 -0.000001042 -0.000001199 18 6 -0.000000394 -0.000000384 -0.000002232 19 6 -0.000000498 0.000000062 0.000000655 20 6 -0.000001019 -0.000000533 -0.000000903 21 6 -0.000001601 -0.000001195 0.000000495 22 6 -0.000000411 -0.000001302 0.000000035 23 6 -0.000001388 0.000000161 0.000000818 24 6 -0.000000101 0.000000081 0.000001127 25 6 0.000000842 -0.000000186 -0.000000589 26 6 0.000000524 0.000000219 0.000000416 27 6 0.000001579 0.000000896 0.000000903 28 6 0.000002316 0.000000850 0.000000527 29 6 0.000001870 0.000001229 0.000000137 30 6 0.000001075 0.000000189 -0.000000631 31 6 -0.000000534 -0.000000225 0.000000937 32 1 -0.000001727 0.000001530 0.000002285 33 1 -0.000000884 0.000000048 0.000000595 34 1 0.000001027 0.000000925 -0.000001121 35 1 -0.000000091 -0.000000627 -0.000001049 36 1 -0.000001594 -0.000001846 -0.000001642 37 1 -0.000001580 -0.000001369 -0.000000838 38 1 -0.000001984 -0.000000705 -0.000000792 39 1 -0.000000156 0.000000813 0.000000759 40 1 0.000000260 0.000000305 0.000000197 41 1 0.000001511 0.000001085 0.000000845 42 1 0.000001905 0.000000986 0.000000269 43 1 0.000000731 0.000000140 -0.000000379 44 1 -0.000000466 -0.000000373 -0.000000228 45 1 -0.000001146 0.000000018 0.000000208 46 1 0.000001639 -0.000000061 -0.000000864 47 1 0.000001697 -0.000000953 -0.000001513 48 1 0.000002059 -0.000000204 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002440 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001848 RMS 0.000000350 Search for a local minimum. Step number 183 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 DE= 7.46D-11 DEPred=-3.63D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00001 0.00195 0.00298 0.00534 0.00558 Eigenvalues --- 0.00638 0.00726 0.00908 0.01040 0.01217 Eigenvalues --- 0.01477 0.01557 0.01737 0.01817 0.01905 Eigenvalues --- 0.01965 0.02057 0.02096 0.02120 0.02159 Eigenvalues --- 0.02171 0.02199 0.02223 0.02253 0.02277 Eigenvalues --- 0.02311 0.02323 0.02351 0.02374 0.02744 Eigenvalues --- 0.02781 0.02940 0.03534 0.03897 0.04145 Eigenvalues --- 0.04583 0.04811 0.05058 0.05199 0.05383 Eigenvalues --- 0.05498 0.05629 0.05801 0.05941 0.06427 Eigenvalues --- 0.07538 0.07850 0.08393 0.08593 0.10609 Eigenvalues --- 0.11672 0.12423 0.13017 0.13692 0.13906 Eigenvalues --- 0.14298 0.14671 0.14786 0.15134 0.15372 Eigenvalues --- 0.15549 0.15778 0.15902 0.16166 0.16668 Eigenvalues --- 0.17233 0.17734 0.19147 0.19853 0.20079 Eigenvalues --- 0.20635 0.21211 0.21853 0.22033 0.22272 Eigenvalues --- 0.22455 0.22857 0.23200 0.23677 0.24060 Eigenvalues --- 0.24441 0.24986 0.25213 0.26839 0.26879 Eigenvalues --- 0.28005 0.28089 0.28963 0.29435 0.30706 Eigenvalues --- 0.32031 0.33178 0.33184 0.35066 0.36056 Eigenvalues --- 0.36474 0.36796 0.37952 0.38492 0.40927 Eigenvalues --- 0.41595 0.42014 0.42871 0.43475 0.43576 Eigenvalues --- 0.44649 0.45463 0.45815 0.46218 0.47149 Eigenvalues --- 0.47317 0.47606 0.48170 0.48407 0.48931 Eigenvalues --- 0.49455 0.49732 0.50001 0.50486 0.51473 Eigenvalues --- 0.52795 0.52991 0.54188 0.55196 0.56715 Eigenvalues --- 0.58339 0.59795 0.60296 0.60661 0.62030 Eigenvalues --- 0.62491 0.63006 0.63727 0.64747 0.66570 Eigenvalues --- 0.72016 0.75345 1.30002 Eigenvalue 1 is 9.96D-06 Eigenvector: D73 A85 D64 D74 D7 1 -0.31160 0.24402 0.24242 -0.24192 -0.23094 D75 D68 D6 D66 D5 1 -0.22082 0.21904 -0.21655 0.21484 -0.21469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-9.39850480D-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= 1.00000000D-04 Quartic linear search produced a step of -0.81999. Iteration 1 RMS(Cart)= 0.00027838 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 -0.00003 -0.00003 3.27785 R2 3.23835 -0.00000 -0.00000 0.00002 0.00002 3.23837 R3 2.56660 -0.00000 -0.00000 0.00002 0.00002 2.56662 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 0.00000 -0.00002 -0.00002 2.64681 R6 1.83137 -0.00000 -0.00000 0.00002 0.00002 1.83139 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 -0.00000 0.00002 0.00002 2.54394 R9 2.71738 0.00000 0.00000 0.00001 0.00001 2.71738 R10 2.49112 0.00000 0.00000 -0.00002 -0.00002 2.49110 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00002 0.00002 2.48334 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00001 2.45687 R14 2.60013 -0.00000 0.00000 0.00001 0.00001 2.60014 R15 2.18950 -0.00000 -0.00000 0.00001 0.00001 2.18951 R16 2.03510 -0.00000 0.00000 0.00002 0.00002 2.03512 R17 2.03633 -0.00000 -0.00000 0.00002 0.00002 2.03635 R18 2.92366 -0.00000 -0.00000 -0.00001 -0.00001 2.92364 R19 2.05484 -0.00000 -0.00000 0.00002 0.00002 2.05486 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95114 -0.00000 0.00000 0.00003 0.00004 2.95118 R22 2.86662 -0.00000 -0.00000 -0.00003 -0.00003 2.86658 R23 2.88938 -0.00000 -0.00000 0.00002 0.00002 2.88939 R24 2.83258 -0.00000 -0.00001 -0.00004 -0.00004 2.83254 R25 2.06074 0.00000 0.00000 0.00000 0.00001 2.06075 R26 2.05591 -0.00000 0.00000 0.00003 0.00003 2.05594 R27 2.05753 0.00000 0.00000 0.00002 0.00002 2.05755 R28 2.05704 0.00000 -0.00000 0.00001 0.00001 2.05705 R29 2.58322 0.00000 0.00000 0.00001 0.00001 2.58323 R30 2.03334 0.00000 0.00000 0.00004 0.00004 2.03338 R31 2.77040 0.00000 0.00000 0.00004 0.00004 2.77044 R32 2.69879 -0.00000 0.00000 -0.00003 -0.00003 2.69876 R33 2.64110 0.00000 0.00000 0.00002 0.00002 2.64112 R34 2.64014 0.00000 0.00000 -0.00001 -0.00001 2.64013 R35 2.61006 0.00000 0.00000 0.00001 0.00001 2.61007 R36 2.04337 -0.00000 0.00000 0.00003 0.00003 2.04340 R37 2.64153 -0.00000 -0.00000 -0.00002 -0.00002 2.64151 R38 2.04157 -0.00000 -0.00000 0.00002 0.00002 2.04159 R39 2.63946 -0.00000 -0.00000 -0.00004 -0.00004 2.63942 R40 2.61238 0.00000 -0.00000 -0.00001 -0.00001 2.61238 R41 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00002 0.00002 2.04078 R43 2.62798 0.00000 -0.00000 -0.00003 -0.00003 2.62795 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 -0.00001 -0.00001 2.61304 R46 2.03738 0.00000 -0.00000 0.00001 0.00001 2.03740 R47 2.61276 0.00000 0.00000 -0.00002 -0.00002 2.61274 R48 2.62203 0.00000 0.00000 0.00001 0.00001 2.62204 R49 2.04021 0.00000 -0.00000 0.00002 0.00002 2.04023 R50 2.60774 0.00000 0.00000 0.00002 0.00002 2.60776 R51 2.04088 0.00000 0.00000 0.00002 0.00002 2.04090 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00001 0.00000 0.00001 1.86475 A3 1.91596 0.00000 0.00000 -0.00003 -0.00003 1.91593 A4 2.11967 -0.00000 -0.00000 0.00001 0.00001 2.11968 A5 2.24492 -0.00000 -0.00000 0.00002 0.00002 2.24494 A6 1.78092 -0.00000 -0.00000 0.00003 0.00003 1.78095 A7 1.78368 -0.00000 -0.00000 -0.00001 -0.00001 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 -0.00001 -0.00001 2.01601 A10 2.11951 -0.00000 -0.00000 0.00002 0.00002 2.11953 A11 2.14763 -0.00000 -0.00000 -0.00002 -0.00002 2.14761 A12 1.92816 -0.00000 0.00000 0.00001 0.00001 1.92817 A13 2.13674 0.00000 0.00000 0.00001 0.00001 2.13674 A14 2.21824 0.00000 -0.00000 -0.00002 -0.00002 2.21823 A15 1.97405 -0.00000 -0.00000 -0.00001 -0.00001 1.97404 A16 1.88672 -0.00000 -0.00000 0.00005 0.00005 1.88677 A17 1.87851 -0.00000 0.00000 -0.00002 -0.00002 1.87849 A18 1.92570 0.00000 0.00000 -0.00001 -0.00001 1.92569 A19 1.89643 0.00000 0.00000 -0.00002 -0.00002 1.89641 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90080 A21 1.92038 0.00000 0.00000 0.00002 0.00003 1.92041 A22 1.92719 -0.00000 -0.00000 0.00005 0.00004 1.92723 A23 1.86251 0.00000 0.00000 -0.00006 -0.00006 1.86246 A24 1.90328 0.00000 -0.00000 -0.00004 -0.00004 1.90324 A25 1.93791 -0.00000 0.00000 0.00003 0.00004 1.93795 A26 1.91250 -0.00000 -0.00000 -0.00001 -0.00001 1.91248 A27 1.93822 0.00000 -0.00000 0.00004 0.00004 1.93826 A28 1.91928 -0.00000 -0.00000 -0.00002 -0.00002 1.91926 A29 1.87949 0.00000 0.00000 -0.00001 -0.00000 1.87949 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 0.00001 0.00001 1.91404 A32 1.89514 0.00000 0.00000 -0.00003 -0.00003 1.89511 A33 1.91373 0.00000 0.00000 -0.00002 -0.00002 1.91370 A34 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93113 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 -0.00000 -0.00001 -0.00001 1.90099 A37 1.89441 -0.00000 -0.00000 0.00001 0.00001 1.89442 A38 1.89587 -0.00000 -0.00000 0.00001 0.00001 1.89589 A39 1.98503 0.00000 0.00000 0.00001 0.00001 1.98505 A40 2.14217 0.00000 -0.00000 -0.00002 -0.00002 2.14215 A41 2.15597 -0.00000 -0.00000 0.00001 0.00001 2.15598 A42 1.92917 -0.00000 -0.00000 -0.00001 -0.00001 1.92916 A43 2.11098 -0.00000 -0.00000 0.00002 0.00001 2.11100 A44 2.24269 0.00000 0.00000 -0.00000 -0.00000 2.24269 A45 1.99028 0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 -0.00000 0.00001 0.00000 2.08533 A47 2.20752 0.00000 0.00000 -0.00001 -0.00000 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 0.00000 2.09139 A50 2.07506 -0.00000 -0.00000 0.00000 0.00000 2.07507 A51 2.10858 0.00000 0.00000 -0.00001 -0.00001 2.10857 A52 2.09496 0.00000 0.00000 -0.00002 -0.00001 2.09494 A53 2.07946 -0.00000 -0.00000 0.00003 0.00003 2.07949 A54 2.09217 0.00000 -0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 -0.00000 -0.00002 -0.00002 2.10304 A56 2.08792 0.00000 0.00000 0.00002 0.00002 2.08794 A57 2.09470 -0.00000 0.00000 -0.00001 -0.00001 2.09468 A58 2.09839 -0.00000 -0.00000 0.00000 0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A60 2.09331 0.00000 0.00000 0.00001 0.00001 2.09332 A61 2.08816 -0.00000 -0.00000 0.00001 0.00001 2.08816 A62 2.10172 -0.00000 -0.00000 -0.00002 -0.00002 2.10170 A63 2.10710 -0.00000 0.00000 -0.00001 -0.00001 2.10709 A64 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 -0.00000 0.00001 0.00001 2.09774 A66 2.10060 0.00000 -0.00000 0.00003 0.00002 2.10063 A67 2.13658 -0.00000 0.00000 -0.00001 -0.00001 2.13657 A68 2.04600 0.00000 0.00000 -0.00001 -0.00001 2.04599 A69 2.09019 -0.00000 0.00000 -0.00001 -0.00001 2.09018 A70 2.08740 -0.00000 -0.00000 0.00001 0.00001 2.08741 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A73 2.07433 -0.00000 -0.00000 -0.00002 -0.00002 2.07430 A74 2.13702 -0.00000 -0.00000 0.00004 0.00004 2.13705 A75 2.06503 0.00000 -0.00000 -0.00002 -0.00002 2.06501 A76 2.09480 0.00000 0.00000 0.00003 0.00003 2.09483 A77 2.12333 -0.00000 -0.00000 -0.00001 -0.00001 2.12331 A78 2.07739 -0.00000 0.00000 -0.00002 -0.00002 2.07737 A79 2.12432 0.00000 0.00000 0.00003 0.00003 2.12435 A80 2.08146 -0.00000 -0.00000 -0.00001 -0.00001 2.08145 A81 2.07658 -0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 0.00000 -0.00000 -0.00002 -0.00002 2.05559 A83 2.15071 -0.00000 -0.00000 0.00002 0.00002 2.15073 A84 3.14442 0.00000 0.00000 0.00013 0.00013 3.14454 A85 3.14250 0.00000 0.00000 -0.00035 -0.00034 3.14215 D1 -0.00066 0.00000 0.00001 0.00012 0.00012 -0.00053 D2 3.13546 0.00000 -0.00000 0.00003 0.00003 3.13549 D3 0.00629 -0.00000 -0.00000 -0.00003 -0.00004 0.00625 D4 -3.10943 -0.00000 -0.00000 -0.00009 -0.00009 -3.10953 D5 1.14843 -0.00000 -0.00000 0.00029 0.00029 1.14872 D6 -0.95339 -0.00000 0.00000 0.00030 0.00030 -0.95310 D7 -3.03069 -0.00000 0.00000 0.00032 0.00032 -3.03037 D8 0.00644 -0.00000 -0.00001 0.00003 0.00002 0.00647 D9 3.07641 -0.00000 0.00001 0.00000 0.00001 3.07642 D10 -0.00874 0.00000 0.00001 0.00001 0.00002 -0.00873 D11 -3.14110 0.00000 -0.00000 -0.00001 -0.00001 -3.14111 D12 -3.07211 0.00000 -0.00001 0.00004 0.00003 -3.07208 D13 0.07872 -0.00000 -0.00002 0.00002 0.00000 0.07872 D14 -1.41112 -0.00000 -0.00002 -0.00010 -0.00012 -1.41123 D15 2.73449 -0.00000 -0.00002 -0.00012 -0.00014 2.73435 D16 0.68390 0.00000 -0.00002 -0.00014 -0.00016 0.68374 D17 1.64418 -0.00000 -0.00000 -0.00013 -0.00013 1.64404 D18 -0.49341 -0.00000 -0.00000 -0.00015 -0.00016 -0.49356 D19 -2.54400 0.00000 -0.00000 -0.00017 -0.00017 -2.54417 D20 -0.00235 0.00000 0.00000 -0.00006 -0.00005 -0.00240 D21 3.13087 0.00000 0.00001 -0.00001 -0.00000 3.13087 D22 -0.00265 0.00000 -0.00000 0.00006 0.00006 -0.00259 D23 -3.13572 -0.00000 -0.00000 0.00001 0.00001 -3.13571 D24 0.00668 -0.00000 -0.00000 -0.00004 -0.00004 0.00664 D25 3.13850 0.00000 0.00001 -0.00002 -0.00001 3.13848 D26 -0.00520 -0.00000 -0.00001 -0.00017 -0.00017 -0.00537 D27 -3.14127 -0.00000 0.00000 -0.00008 -0.00008 -3.14134 D28 0.01032 0.00000 0.00000 0.00014 0.00014 0.01047 D29 3.14080 0.00000 0.00001 0.00003 0.00004 3.14083 D30 1.20656 0.00000 -0.00001 -0.00021 -0.00022 1.20634 D31 -2.96044 0.00000 -0.00002 -0.00016 -0.00017 -2.96061 D32 -0.85144 -0.00000 -0.00002 -0.00017 -0.00019 -0.85163 D33 -2.96092 0.00000 -0.00002 -0.00015 -0.00017 -2.96109 D34 -0.84473 -0.00000 -0.00002 -0.00010 -0.00012 -0.84485 D35 1.26427 -0.00000 -0.00002 -0.00011 -0.00014 1.26413 D36 -0.87818 0.00000 -0.00002 -0.00016 -0.00018 -0.87836 D37 1.23801 -0.00000 -0.00002 -0.00012 -0.00013 1.23788 D38 -2.93617 -0.00000 -0.00002 -0.00013 -0.00015 -2.93632 D39 -0.96034 -0.00000 -0.00001 0.00001 -0.00000 -0.96035 D40 1.16496 -0.00000 -0.00001 0.00002 0.00001 1.16497 D41 -3.05617 -0.00000 -0.00001 -0.00002 -0.00003 -3.05620 D42 -3.07238 -0.00000 -0.00001 -0.00003 -0.00004 -3.07242 D43 -0.94708 -0.00000 -0.00001 -0.00001 -0.00002 -0.94710 D44 1.11498 -0.00000 -0.00001 -0.00006 -0.00007 1.11491 D45 1.08632 0.00000 -0.00001 -0.00004 -0.00005 1.08627 D46 -3.07156 -0.00000 -0.00001 -0.00003 -0.00004 -3.07160 D47 -1.00950 -0.00000 -0.00001 -0.00007 -0.00008 -1.00958 D48 0.06411 -0.00000 0.00000 0.00000 0.00000 0.06411 D49 -3.07966 -0.00000 -0.00000 0.00006 0.00006 -3.07960 D50 2.15691 0.00000 0.00001 0.00002 0.00002 2.15693 D51 -0.98686 0.00000 0.00000 0.00007 0.00008 -0.98678 D52 -2.02272 0.00000 0.00000 -0.00001 -0.00001 -2.02273 D53 1.11670 0.00000 0.00000 0.00004 0.00004 1.11674 D54 1.01118 -0.00000 -0.00000 -0.00010 -0.00010 1.01108 D55 3.10838 -0.00000 -0.00000 -0.00012 -0.00012 3.10826 D56 -1.07533 -0.00000 -0.00000 -0.00010 -0.00010 -1.07543 D57 -1.11554 0.00000 0.00000 -0.00010 -0.00010 -1.11564 D58 0.98166 0.00000 0.00000 -0.00012 -0.00012 0.98154 D59 3.08113 0.00000 0.00000 -0.00010 -0.00010 3.08103 D60 3.08636 0.00000 -0.00000 -0.00007 -0.00008 3.08628 D61 -1.09963 0.00000 -0.00000 -0.00009 -0.00010 -1.09973 D62 0.99985 0.00000 -0.00000 -0.00008 -0.00008 0.99977 D63 2.30273 0.00000 -0.00000 -0.00023 -0.00024 2.30249 D64 -0.84487 -0.00000 -0.00002 -0.00033 -0.00034 -0.84522 D65 -1.84247 0.00000 -0.00001 -0.00020 -0.00020 -1.84267 D66 1.29311 -0.00000 -0.00002 -0.00029 -0.00031 1.29280 D67 0.25036 0.00000 -0.00000 -0.00020 -0.00021 0.25015 D68 -2.89725 -0.00000 -0.00002 -0.00030 -0.00031 -2.89756 D69 -0.01062 0.00000 0.00000 -0.00005 -0.00005 -0.01067 D70 -3.14017 0.00000 -0.00001 0.00007 0.00007 -3.14011 D71 3.10263 -0.00000 -0.00000 0.00001 0.00001 3.10264 D72 -0.02693 -0.00000 -0.00001 0.00014 0.00013 -0.02680 D73 2.88011 -0.00000 0.00000 0.00044 0.00044 2.88055 D74 -0.26210 0.00000 0.00001 0.00034 0.00035 -0.26175 D75 -0.27411 0.00000 0.00001 0.00031 0.00032 -0.27380 D76 2.86686 0.00000 0.00001 0.00021 0.00022 2.86709 D77 3.13004 0.00000 0.00001 -0.00005 -0.00004 3.13001 D78 -0.03216 0.00000 0.00001 0.00002 0.00003 -0.03214 D79 -0.01094 0.00000 0.00000 0.00005 0.00005 -0.01089 D80 3.11004 -0.00000 0.00000 0.00012 0.00012 3.11015 D81 -3.13320 -0.00000 -0.00001 0.00007 0.00006 -3.13313 D82 0.00074 -0.00000 -0.00001 0.00005 0.00005 0.00079 D83 0.00780 0.00000 -0.00000 -0.00003 -0.00003 0.00777 D84 -3.14145 0.00000 -0.00000 -0.00004 -0.00004 -3.14149 D85 0.00616 -0.00000 -0.00000 -0.00004 -0.00005 0.00611 D86 3.13794 -0.00000 -0.00001 0.00000 -0.00000 3.13793 D87 -3.11500 0.00000 -0.00000 -0.00011 -0.00011 -3.11511 D88 0.01678 0.00000 -0.00000 -0.00006 -0.00007 0.01671 D89 3.14087 -0.00000 -0.00000 0.00002 0.00002 3.14088 D90 0.00188 0.00000 -0.00000 0.00001 0.00001 0.00189 D91 0.00900 0.00000 0.00000 -0.00003 -0.00003 0.00897 D92 -3.12999 0.00000 0.00000 -0.00003 -0.00003 -3.13002 D93 3.13923 0.00000 0.00000 0.00001 0.00001 3.13924 D94 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D95 -0.00498 0.00000 0.00000 0.00001 0.00002 -0.00496 D96 3.13901 0.00000 0.00000 0.00002 0.00003 3.13904 D97 0.00007 -0.00000 -0.00000 -0.00000 -0.00001 0.00007 D98 -3.13378 -0.00000 -0.00000 0.00001 0.00001 -3.13377 D99 3.13926 -0.00000 -0.00000 -0.00002 -0.00002 3.13924 D100 0.00540 -0.00000 -0.00000 0.00000 -0.00000 0.00540 D101 3.13457 -0.00000 0.00000 0.00009 0.00009 3.13466 D102 -0.01707 0.00000 0.00000 0.00007 0.00008 -0.01699 D103 -0.00496 -0.00000 0.00000 0.00004 0.00004 -0.00492 D104 3.12659 0.00000 0.00000 0.00002 0.00002 3.12662 D105 0.03258 0.00000 0.00000 -0.00012 -0.00012 0.03246 D106 -3.13462 0.00000 -0.00000 -0.00005 -0.00005 -3.13468 D107 -3.11113 0.00000 0.00000 -0.00007 -0.00007 -3.11120 D108 0.00486 0.00000 -0.00000 0.00000 -0.00000 0.00486 D109 -3.13947 0.00000 -0.00000 -0.00003 -0.00004 -3.13950 D110 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D111 0.01227 -0.00000 -0.00000 -0.00002 -0.00002 0.01225 D112 -3.13191 -0.00000 -0.00000 -0.00003 -0.00003 -3.13194 D113 -3.13798 -0.00000 -0.00000 -0.00000 -0.00001 -3.13798 D114 -0.00494 0.00000 0.00000 0.00004 0.00004 -0.00490 D115 0.00621 -0.00000 -0.00000 0.00001 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00004 0.00005 3.13930 D117 -0.00627 0.00000 0.00000 0.00004 0.00004 -0.00623 D118 3.12994 -0.00000 -0.00000 -0.00001 -0.00001 3.12993 D119 -3.13916 -0.00000 -0.00000 -0.00000 -0.00001 -3.13917 D120 -0.00296 -0.00000 -0.00001 -0.00005 -0.00005 -0.00301 D121 3.11709 -0.00000 -0.00001 0.00003 0.00003 3.11712 D122 0.00082 -0.00000 0.00000 -0.00004 -0.00004 0.00078 D123 -0.01925 -0.00000 -0.00000 0.00007 0.00007 -0.01918 D124 -3.13552 0.00000 0.00000 0.00000 0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001601 0.000006 NO RMS Displacement 0.000278 0.000004 NO Predicted change in Energy=-6.998641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904765 8.064703 6.675829 2 9 0 -1.752283 11.003965 3.035622 3 9 0 2.296396 9.258811 -0.099996 4 8 0 1.182414 8.323407 4.443789 5 7 0 1.088728 11.261743 5.002121 6 7 0 2.345147 11.047343 5.440627 7 7 0 2.230213 12.966060 4.247674 8 7 0 -0.469111 7.321220 6.504813 9 7 0 3.560528 4.030958 12.059886 10 6 0 2.985685 12.096006 4.963385 11 6 0 1.043389 12.403424 4.290255 12 6 0 0.041034 10.303346 5.229259 13 6 0 0.060711 9.131567 4.219236 14 6 0 -1.251167 8.299386 4.378446 15 6 0 -1.236229 7.070883 3.468279 16 6 0 -1.416521 7.872662 5.805791 17 6 0 -2.172535 7.351410 8.051227 18 6 0 -0.872432 7.022726 7.785996 19 6 0 2.812889 4.542108 11.337249 20 6 0 0.074023 6.393775 8.712255 21 6 0 -0.174326 6.353220 10.087038 22 6 0 0.717514 5.746163 10.949467 23 6 0 1.888189 5.169826 10.448188 24 6 0 2.150186 5.213460 9.076954 25 6 0 1.249589 5.820163 8.221446 26 6 0 0.169058 9.642144 2.794929 27 6 0 1.207106 9.216996 1.972967 28 6 0 1.289297 9.683980 0.674046 29 6 0 0.369446 10.570218 0.144848 30 6 0 -0.666808 11.006827 0.957722 31 6 0 -0.744749 10.537754 2.253176 32 1 0 4.037067 12.242534 5.144841 33 1 0 0.133884 12.770099 3.843544 34 1 0 1.064471 7.915059 5.314739 35 1 0 -2.087806 8.945122 4.109654 36 1 0 -2.732279 7.192583 8.956363 37 1 0 -1.064074 6.817008 10.490154 38 1 0 0.522065 5.720726 12.011699 39 1 0 3.056711 4.769522 8.691743 40 1 0 1.444571 5.849872 7.159675 41 1 0 1.945778 8.532906 2.358682 42 1 0 0.472413 10.911327 -0.874305 43 1 0 -1.409388 11.706842 0.604234 44 1 0 -0.911200 10.826314 5.182774 45 1 0 0.173847 9.901319 6.231275 46 1 0 -0.369603 6.455037 3.699232 47 1 0 -2.138399 6.477790 3.609095 48 1 0 -1.178036 7.372697 2.424035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818567 0.000000 3 F 8.624951 5.410127 0.000000 4 O 4.664114 4.216725 4.770946 0.000000 5 N 5.382411 3.464810 5.612647 2.992379 0.000000 6 N 6.163071 4.751301 5.822348 3.124975 1.347904 7 N 7.502482 4.602082 5.714045 4.763462 2.185607 8 N 2.552337 5.219620 7.417938 2.824843 4.495850 9 N 9.330551 12.581181 13.296285 9.060103 10.402215 10 C 7.340386 5.230408 5.844880 4.213582 2.072666 11 C 6.332723 3.368734 5.543729 4.085271 1.346196 12 C 3.972634 2.918715 5.880364 2.416582 1.437977 13 C 3.995885 2.862475 4.865208 1.400630 2.491461 14 C 2.840322 3.060889 5.793285 2.434577 3.826178 15 C 3.749675 3.990318 5.477140 2.893141 5.032037 16 C 1.734565 4.194239 7.112348 2.968616 4.290458 17 C 1.713670 6.218847 9.489571 5.021361 5.934946 18 C 2.539403 6.260228 8.788084 4.133341 5.437405 19 C 8.174905 11.467929 12.382432 8.029723 9.394683 20 C 3.976457 7.537467 9.529069 4.813711 6.204179 21 C 4.692634 8.593128 10.877619 6.129326 7.179504 22 C 6.063046 9.816992 11.701377 7.013000 8.119751 23 C 6.751549 10.111200 11.320364 6.818798 8.210374 24 C 6.280725 9.233466 10.030087 5.663441 7.369714 25 C 4.968455 7.923119 9.064575 4.532266 6.324612 26 C 5.195968 2.367285 3.612908 2.341943 2.888008 27 C 6.352336 3.616694 2.342110 2.627561 3.656608 28 C 7.498908 4.070702 1.339462 4.009183 4.611052 29 C 7.723456 3.611986 2.343688 4.918330 4.958697 30 C 6.808913 2.344340 3.599293 4.772110 4.416339 31 C 5.508313 1.358197 4.052367 3.662796 3.382676 32 H 8.245437 6.284857 6.280195 4.898988 3.110470 33 H 6.276621 2.707321 5.705884 4.607904 2.128184 34 H 4.198785 4.761283 5.713376 0.969129 3.361341 35 H 2.833340 2.346264 6.086114 3.345521 4.031575 36 H 2.447689 7.109304 10.562884 6.080041 6.840627 37 H 4.415197 8.577546 11.375696 6.623781 7.383003 38 H 6.760836 10.660921 12.742035 8.030147 8.953108 39 H 7.103614 9.694659 9.900832 5.847068 7.722384 40 H 4.904723 7.334328 8.065315 3.682817 5.836952 41 H 6.510357 4.498893 2.587464 2.230311 3.894722 42 H 8.747178 4.499487 2.580171 5.956808 5.919039 43 H 7.236408 2.554068 4.496847 5.736485 5.077412 44 H 3.718872 2.312843 6.376002 3.345723 2.054737 45 H 3.612290 3.890759 6.708430 2.588846 2.049043 46 H 4.228262 4.800513 5.422438 2.540457 5.189284 47 H 3.537014 4.578670 6.415516 3.889834 5.936419 48 H 4.640928 3.726917 4.690399 3.248842 5.187429 6 7 8 9 10 6 N 0.000000 7 N 2.262260 0.000000 8 N 4.789211 6.651711 0.000000 9 N 9.722211 11.943050 7.610693 0.000000 10 C 1.318235 1.356456 6.091815 10.758056 0.000000 11 C 2.203834 1.314125 5.746366 11.696210 2.078490 12 C 2.430462 3.584140 3.283347 9.919029 3.457642 13 C 3.221901 4.405778 2.963433 9.987028 4.230500 14 C 4.648976 5.823655 2.467764 10.018802 5.719038 15 C 5.703389 6.883080 3.141923 10.298822 6.731401 16 C 4.935797 6.455161 1.300117 8.868111 6.158385 17 C 6.394107 8.085512 2.300860 7.743562 7.658538 18 C 5.661370 7.580854 1.375934 6.846016 6.970680 19 C 8.792441 11.025632 6.468958 1.158638 9.885210 20 C 6.125133 8.232653 2.455188 5.380079 7.419383 21 C 7.069064 9.143830 3.722399 4.820183 8.319680 22 C 7.816586 9.966404 4.862493 3.501097 9.016557 23 C 7.734965 9.967178 5.073023 2.586756 8.902783 24 C 6.877141 9.134065 4.233116 3.505034 8.061572 25 C 6.021346 8.235067 2.855508 4.824450 7.281154 26 C 3.702657 4.172199 4.422351 11.350194 4.319379 27 C 4.082888 4.502945 5.190502 11.583589 4.516043 28 C 5.068913 4.942487 6.532418 12.913268 5.205192 29 C 5.672417 5.102518 7.190850 13.961126 5.691312 30 C 5.400921 4.801573 6.662808 13.776471 5.529227 31 C 4.468443 4.327250 5.338397 12.531774 4.867188 32 H 2.092502 2.143156 6.809883 10.745925 1.076940 33 H 3.226182 2.143903 6.093952 12.474885 3.137072 34 H 3.386323 5.292466 2.029975 8.173955 4.614632 35 H 5.083492 5.901887 3.315724 10.920571 6.033012 36 H 7.280098 8.951599 3.338947 7.695917 8.525406 37 H 7.417294 9.361182 4.060930 5.622551 8.649483 38 H 8.653061 10.756055 5.819776 3.477053 9.817960 39 H 7.105429 9.360347 4.870857 3.484780 8.220892 40 H 5.547961 7.728979 2.501178 5.638952 6.798008 41 H 3.997534 4.827220 4.948766 10.816113 4.534487 42 H 6.588172 5.791930 8.259948 14.972282 6.465186 43 H 6.158098 5.301602 7.411791 14.657804 6.202444 44 H 3.274010 3.914256 3.772124 10.652130 4.104384 45 H 2.579348 4.189982 2.673038 8.938873 3.785582 46 H 5.611738 7.032300 2.937935 9.551053 6.684053 47 H 6.658642 7.847942 3.447184 10.482395 7.723645 48 H 5.917404 6.799083 4.142218 11.245925 6.789294 11 12 13 14 15 11 C 0.000000 12 C 2.509337 0.000000 13 C 3.416979 1.547126 0.000000 14 C 4.702754 2.531704 1.561697 0.000000 15 C 5.857328 3.896315 2.548020 1.529001 0.000000 16 C 5.373622 2.892245 2.506834 1.498916 2.477765 17 C 7.071769 4.645139 4.779173 3.903446 4.686019 18 C 6.696453 4.258379 4.247322 3.658510 4.333284 19 C 10.704744 8.842091 8.905264 8.891492 9.203844 20 C 7.523937 5.236134 5.261455 4.916237 5.447432 21 C 8.467023 6.264813 6.496580 6.126595 6.741709 22 C 9.421806 7.344816 7.562299 7.319356 7.844755 23 C 9.537230 7.549982 7.604927 7.516081 7.880047 24 C 8.708218 6.720135 6.581405 6.570245 6.809923 25 C 7.670469 5.523831 5.328838 5.212387 5.507830 26 C 3.259620 2.525775 1.516930 2.515465 3.006595 27 C 3.943342 3.625372 2.523340 3.559698 3.579336 28 C 4.531315 4.763585 3.792487 4.700388 4.584136 29 C 4.582493 5.101991 4.331936 5.070150 5.086131 30 C 3.997628 4.386565 3.831887 4.401485 4.703062 31 C 3.290571 3.086984 2.547846 3.127862 3.706375 32 H 3.117420 4.442506 5.132862 6.640874 7.573934 33 H 1.077591 2.830848 3.658608 4.710813 5.873593 34 H 4.603849 2.599739 1.920300 2.527159 3.068431 35 H 4.668709 2.762290 2.159373 1.090500 2.156227 36 H 7.948654 5.591012 5.831023 4.937209 5.689643 37 H 8.607449 6.407248 6.778403 6.291695 7.028572 38 H 10.225014 8.199590 8.518754 8.249872 8.826355 39 H 9.038972 7.190710 6.928693 7.044309 7.142141 40 H 7.165442 5.052708 4.618526 4.582833 4.722708 41 H 4.418845 3.873335 2.715426 3.788726 3.673403 42 H 5.406020 6.148921 5.411211 6.114276 6.043716 43 H 4.481975 5.046225 4.675625 5.087285 5.452050 44 H 2.665386 1.087385 2.178344 2.673554 4.141062 45 H 3.283929 1.087797 2.157225 2.833696 4.199266 46 H 6.142407 4.161620 2.760324 2.154091 1.087955 47 H 6.760243 4.691454 3.500127 2.167324 1.088806 48 H 5.807385 4.236050 2.801939 2.164214 1.088542 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222529 1.366985 0.000000 19 C 7.718647 6.598831 5.687394 0.000000 20 C 3.585577 2.530029 1.466053 4.221451 0.000000 21 C 4.709652 3.022209 2.496073 3.710338 1.397623 22 C 5.960999 4.396476 3.763654 2.447594 2.416320 23 C 6.307002 5.195596 4.259288 1.428120 2.793334 24 C 5.522070 4.930401 3.751830 2.449250 2.415905 25 C 4.142014 3.752948 2.477649 3.712891 1.397096 26 C 3.835416 6.193479 5.732085 10.294243 6.750976 27 C 4.835411 7.200530 6.552146 10.588810 7.394083 28 C 6.077593 8.476318 7.895264 11.935832 8.770128 29 C 6.520181 8.906919 8.515521 12.945206 9.535744 30 C 5.821412 8.120782 7.908266 12.713594 9.053279 31 C 4.491667 6.768216 6.556205 11.450980 7.717684 32 H 7.019563 8.421955 7.637099 9.956962 7.914553 33 H 5.499006 7.237842 7.041868 11.446944 8.022808 34 H 2.529476 4.276011 3.264194 7.120702 3.852066 35 H 2.116053 4.252423 4.322989 9.779646 5.689185 36 H 3.481354 1.076016 2.204006 6.591094 2.927971 37 H 4.814756 2.731783 2.718735 4.574230 2.152979 38 H 6.848520 5.060172 4.636420 2.663062 3.397067 39 H 6.161818 5.866977 4.619034 2.666433 3.396328 40 H 3.756398 4.016583 2.671398 4.586356 2.141199 41 H 4.860406 7.124711 6.299103 9.863722 6.960405 42 H 7.577945 9.966639 9.588047 13.970213 10.605147 43 H 6.461981 8.660825 8.591099 13.577874 9.806590 44 H 3.060647 4.679096 4.609290 9.551840 5.751113 45 H 2.612616 3.914048 3.434845 7.858540 4.297452 46 H 2.746505 4.795196 4.156530 8.492753 5.032986 47 H 2.700416 4.527351 4.398423 9.380110 5.562743 48 H 3.426823 5.714435 5.382053 10.167846 6.485958 21 22 23 24 25 21 C 0.000000 22 C 1.381189 0.000000 23 C 2.405165 1.397828 0.000000 24 C 2.778970 2.417153 1.396721 0.000000 25 C 2.406681 2.780410 2.406061 1.382410 0.000000 26 C 8.006858 9.054058 9.029364 7.937376 6.724743 27 C 8.714799 9.636594 9.416626 8.208796 7.112227 28 C 10.091609 11.018967 10.782863 9.556963 8.479028 29 C 10.813228 11.837755 11.731566 10.566380 9.411116 30 C 10.258801 11.376551 11.430991 10.364385 9.128842 31 C 8.899724 10.036087 10.144222 9.126483 7.864686 32 H 8.766137 9.322873 9.097602 8.272225 7.647377 33 H 8.958379 10.008519 10.220718 9.410465 8.289296 34 H 5.171924 6.047699 5.879381 4.757276 3.587730 35 H 6.790323 8.055198 8.380837 7.520635 6.149017 36 H 2.919945 4.238593 5.259830 5.269718 4.275384 37 H 1.081321 2.128787 3.380951 3.860048 3.390246 38 H 2.142272 1.080363 2.148104 3.394234 3.860724 39 H 3.859345 3.394553 2.147274 1.080397 2.142596 40 H 3.382844 3.860297 3.387267 2.139829 1.079934 41 H 8.305020 9.114613 8.760921 7.496378 6.497358 42 H 11.888888 12.905061 12.773728 11.589140 10.452591 43 H 10.959481 12.127542 12.268253 11.252625 9.987245 44 H 6.678574 7.855915 8.219308 7.486043 6.242121 45 H 5.251394 6.310486 6.565695 5.829221 4.666244 46 H 6.391601 7.365476 7.231722 6.067185 4.845128 47 H 6.770291 7.910283 8.043468 7.063141 5.760617 48 H 7.795407 8.883790 8.867999 7.746011 6.474079 26 27 28 29 30 26 C 0.000000 27 C 1.390653 0.000000 28 C 2.398923 1.382760 0.000000 29 C 2.815032 2.423819 1.382604 0.000000 30 C 2.436465 2.783122 2.378391 1.387521 0.000000 31 C 1.389481 2.373321 2.712918 2.384855 1.379966 32 H 5.219733 5.217599 5.838188 6.422461 6.417583 33 H 3.299232 4.156369 4.572179 4.309909 3.475370 34 H 3.183399 3.589265 4.971485 5.853264 5.616044 35 H 2.703289 3.936469 4.873822 4.939505 4.025486 36 H 7.237498 8.269512 9.538182 9.933374 9.099060 37 H 8.289662 9.135682 10.493516 11.098059 10.420157 38 H 10.022523 10.652198 12.034883 12.820414 12.310430 39 H 8.176393 8.266984 9.568653 10.673279 10.610545 40 H 5.921087 6.188365 7.535774 8.523225 8.337646 41 H 2.139499 1.078144 2.143347 3.396546 3.861164 42 H 3.894372 3.393743 2.138007 1.079644 2.159461 43 H 3.399061 3.862486 3.373388 2.160371 1.080000 44 H 2.875938 4.168931 5.145459 5.204454 4.235963 45 H 3.446110 4.434987 5.672236 6.126196 5.453367 46 H 3.356422 3.618622 4.725440 5.487673 5.321936 47 H 4.000045 4.623048 5.535637 5.919313 5.450463 48 H 2.665073 3.048574 3.806866 4.220609 3.952004 31 32 33 34 35 31 C 0.000000 32 H 5.842411 0.000000 33 H 2.878303 4.148077 0.000000 34 H 4.418707 5.252831 5.157695 0.000000 35 H 2.790481 7.032681 4.431384 3.528471 0.000000 36 H 7.750688 9.265730 8.091013 5.310246 5.193971 37 H 9.043988 9.166807 9.002879 5.702749 6.803505 38 H 10.956155 10.101631 10.796439 7.068138 8.924712 39 H 9.443450 8.329917 9.800877 5.026687 8.055883 40 H 7.130434 7.186565 7.784868 2.795222 5.600080 41 H 3.357006 5.088960 4.841651 3.145904 4.416518 42 H 3.376712 7.121024 5.082099 6.901625 5.938058 43 H 2.127798 7.111115 3.742370 6.533487 4.513902 44 H 2.948477 5.147083 2.581480 3.520809 2.464725 45 H 4.132087 4.646083 3.732661 2.361880 3.245099 46 H 4.347458 7.416444 6.336744 2.607315 3.053063 47 H 4.501565 8.586452 6.694131 3.902991 2.518104 48 H 3.199143 7.636452 5.733069 3.698535 2.478207 36 37 38 39 40 36 H 0.000000 37 H 2.297059 0.000000 38 H 4.700233 2.456169 0.000000 39 H 6.281215 4.940380 4.283845 0.000000 40 H 4.740995 4.280274 4.940630 2.472526 0.000000 41 H 8.198176 8.838799 10.154608 7.450161 5.522628 42 H 10.988228 12.176830 13.892225 11.658030 9.545065 43 H 9.585752 11.034543 13.026679 11.553366 9.242456 44 H 5.546197 6.653284 8.646125 8.046236 5.850023 45 H 4.817564 5.402173 7.142262 6.379667 4.346365 46 H 5.810648 6.835930 8.392341 6.285361 3.953748 47 H 5.427421 6.972676 8.846183 7.465966 5.083166 48 H 6.717099 8.086041 9.876368 7.999611 5.623464 41 42 43 44 45 41 H 0.000000 42 H 4.275500 0.000000 43 H 4.940557 2.521923 0.000000 44 H 4.625748 6.213681 4.688982 0.000000 45 H 4.473173 7.183212 6.118018 1.769830 0.000000 46 H 3.387566 6.440866 6.183981 4.647826 4.310851 47 H 4.739993 6.824476 6.074836 4.784574 4.893145 48 H 3.332953 5.111256 4.706380 4.428240 4.766193 46 47 48 46 H 0.000000 47 H 1.771237 0.000000 48 H 1.766859 1.768480 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395206 0.0704311 0.0655750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3026332040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2628307883 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000439 0.000121 -0.000115 Rot= 1.000000 -0.000004 -0.000005 0.000010 Ang= -0.00 deg. B after Tr= -0.000427 0.000107 -0.000100 Rot= 1.000000 -0.000003 -0.000005 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. SCF Done: E(RPW6B95D3) = -1797.53872178 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002667 0.000002949 0.000010604 2 9 0.000008171 -0.000000040 -0.000003195 3 9 0.000004457 -0.000000538 0.000000346 4 8 -0.000004776 -0.000013711 0.000023585 5 7 0.000006000 0.000019276 -0.000010328 6 7 -0.000001381 -0.000012937 0.000017289 7 7 -0.000016781 -0.000002163 0.000009016 8 7 0.000010579 0.000016153 0.000007430 9 7 -0.000006601 0.000015630 0.000000659 10 6 0.000005202 0.000004610 -0.000008298 11 6 -0.000002162 0.000001844 -0.000004918 12 6 0.000000421 -0.000000641 0.000000608 13 6 -0.000008633 -0.000007942 -0.000009394 14 6 0.000001671 -0.000001064 -0.000006576 15 6 0.000009746 -0.000001540 0.000002984 16 6 -0.000004518 -0.000017892 -0.000000325 17 6 -0.000002522 -0.000000376 0.000005579 18 6 -0.000000775 -0.000016500 0.000001185 19 6 0.000012768 -0.000030976 0.000002006 20 6 -0.000016080 0.000001851 -0.000001195 21 6 -0.000002763 0.000000474 -0.000005226 22 6 -0.000019892 0.000008016 0.000003064 23 6 -0.000002095 0.000011083 0.000015267 24 6 0.000008673 -0.000001796 -0.000014967 25 6 -0.000001893 0.000002806 -0.000009620 26 6 -0.000012930 0.000018684 -0.000000442 27 6 0.000012580 -0.000003487 -0.000000152 28 6 0.000012022 -0.000005070 -0.000009006 29 6 -0.000011338 0.000010015 -0.000004243 30 6 0.000001425 0.000001209 0.000008711 31 6 -0.000012029 0.000004090 -0.000007429 32 1 -0.000010693 -0.000001987 0.000001888 33 1 0.000003889 -0.000003650 0.000003976 34 1 0.000004119 0.000005860 -0.000005577 35 1 0.000003347 -0.000001412 -0.000003556 36 1 0.000004390 0.000000147 -0.000016145 37 1 0.000009783 -0.000004411 -0.000001160 38 1 0.000000813 -0.000001388 -0.000006212 39 1 -0.000000064 0.000001501 0.000002589 40 1 -0.000000460 -0.000000039 0.000008074 41 1 -0.000001664 0.000006249 -0.000001887 42 1 0.000004518 -0.000002468 0.000008771 43 1 0.000006137 -0.000006343 0.000000536 44 1 0.000009346 -0.000001456 0.000000140 45 1 -0.000000502 0.000000767 0.000001566 46 1 -0.000006692 0.000004563 -0.000004373 47 1 0.000007519 0.000004097 -0.000002793 48 1 0.000002336 -0.000002045 0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030976 RMS 0.000008193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018017 RMS 0.000004791 Search for a local minimum. Step number 184 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 DE= 1.85D-08 DEPred=-7.00D-11 R=-2.65D+02 Trust test=-2.65D+02 RLast= 1.45D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00016 0.00233 0.00314 0.00395 0.00633 Eigenvalues --- 0.00658 0.00774 0.01004 0.01076 0.01446 Eigenvalues --- 0.01480 0.01703 0.01754 0.01821 0.01959 Eigenvalues --- 0.01982 0.02041 0.02099 0.02156 0.02163 Eigenvalues --- 0.02187 0.02196 0.02224 0.02259 0.02284 Eigenvalues --- 0.02324 0.02326 0.02354 0.02530 0.02736 Eigenvalues --- 0.02898 0.03261 0.03510 0.03889 0.04342 Eigenvalues --- 0.04483 0.04797 0.05035 0.05173 0.05374 Eigenvalues --- 0.05505 0.05626 0.05771 0.05973 0.06436 Eigenvalues --- 0.07827 0.08042 0.08562 0.08727 0.10609 Eigenvalues --- 0.12090 0.12425 0.13568 0.13651 0.13802 Eigenvalues --- 0.14399 0.14627 0.14902 0.15120 0.15372 Eigenvalues --- 0.15504 0.15797 0.15904 0.16301 0.16703 Eigenvalues --- 0.17566 0.17990 0.19409 0.19863 0.20065 Eigenvalues --- 0.20791 0.21287 0.21835 0.22045 0.22278 Eigenvalues --- 0.22328 0.22829 0.23127 0.23683 0.23787 Eigenvalues --- 0.24495 0.24598 0.25201 0.26272 0.26920 Eigenvalues --- 0.27976 0.28083 0.29419 0.29913 0.31097 Eigenvalues --- 0.32811 0.33087 0.34026 0.35172 0.36021 Eigenvalues --- 0.36149 0.36795 0.37968 0.38501 0.40950 Eigenvalues --- 0.41660 0.42060 0.42828 0.43327 0.44251 Eigenvalues --- 0.44761 0.45552 0.45880 0.46613 0.47148 Eigenvalues --- 0.47582 0.47757 0.48117 0.48385 0.49041 Eigenvalues --- 0.49521 0.49573 0.50033 0.50509 0.51416 Eigenvalues --- 0.52580 0.52908 0.53911 0.55125 0.56706 Eigenvalues --- 0.58325 0.59762 0.60279 0.60625 0.61923 Eigenvalues --- 0.62436 0.63206 0.63762 0.64733 0.66774 Eigenvalues --- 0.72006 0.75330 1.30287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.73528693D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.01373 0.28098 0.73521 -0.00247 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027709 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00001 0.00003 -0.00000 0.00003 3.27788 R2 3.23837 -0.00001 -0.00002 -0.00000 -0.00002 3.23835 R3 2.56662 -0.00001 -0.00002 -0.00000 -0.00002 2.56660 R4 2.53122 0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64681 0.00001 0.00002 -0.00000 0.00002 2.64683 R6 1.83139 -0.00001 -0.00002 0.00000 -0.00002 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54394 -0.00001 -0.00002 0.00000 -0.00002 2.54392 R9 2.71738 -0.00001 -0.00001 0.00000 -0.00000 2.71738 R10 2.49110 0.00000 0.00002 0.00000 0.00002 2.49112 R11 2.56333 0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48334 -0.00002 -0.00002 0.00000 -0.00002 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60014 -0.00000 -0.00001 -0.00000 -0.00001 2.60013 R15 2.18951 -0.00001 -0.00001 -0.00000 -0.00001 2.18950 R16 2.03512 -0.00001 -0.00002 -0.00000 -0.00002 2.03510 R17 2.03635 -0.00001 -0.00002 0.00000 -0.00002 2.03633 R18 2.92364 -0.00000 0.00001 -0.00000 0.00001 2.92365 R19 2.05486 -0.00001 -0.00002 0.00000 -0.00002 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95118 -0.00001 -0.00003 0.00000 -0.00003 2.95115 R22 2.86658 0.00001 0.00003 -0.00000 0.00003 2.86661 R23 2.88939 -0.00001 -0.00002 -0.00000 -0.00002 2.88938 R24 2.83254 0.00001 0.00004 -0.00000 0.00004 2.83258 R25 2.06075 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R26 2.05594 -0.00001 -0.00003 -0.00000 -0.00003 2.05591 R27 2.05755 -0.00001 -0.00002 0.00000 -0.00002 2.05753 R28 2.05705 -0.00000 -0.00001 0.00000 -0.00001 2.05704 R29 2.58323 -0.00000 -0.00001 0.00000 -0.00001 2.58322 R30 2.03338 -0.00002 -0.00004 0.00000 -0.00004 2.03334 R31 2.77044 -0.00001 -0.00004 0.00000 -0.00004 2.77040 R32 2.69876 0.00001 0.00003 -0.00000 0.00003 2.69879 R33 2.64112 -0.00001 -0.00002 -0.00000 -0.00002 2.64111 R34 2.64013 0.00000 0.00001 0.00000 0.00001 2.64014 R35 2.61007 -0.00001 -0.00001 -0.00000 -0.00001 2.61006 R36 2.04340 -0.00001 -0.00003 -0.00000 -0.00003 2.04337 R37 2.64151 0.00001 0.00002 -0.00000 0.00002 2.64153 R38 2.04159 -0.00001 -0.00002 -0.00000 -0.00002 2.04157 R39 2.63942 0.00001 0.00004 -0.00000 0.00004 2.63946 R40 2.61238 0.00001 0.00001 0.00000 0.00001 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04078 -0.00001 -0.00002 0.00000 -0.00002 2.04076 R43 2.62795 0.00001 0.00003 0.00000 0.00003 2.62798 R44 2.62574 0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61304 0.00000 0.00001 -0.00000 0.00001 2.61305 R46 2.03740 -0.00001 -0.00001 0.00000 -0.00001 2.03738 R47 2.61274 0.00001 0.00002 0.00000 0.00002 2.61276 R48 2.62204 -0.00000 -0.00001 0.00000 -0.00001 2.62203 R49 2.04023 -0.00001 -0.00002 0.00000 -0.00002 2.04021 R50 2.60776 -0.00001 -0.00002 0.00000 -0.00002 2.60774 R51 2.04090 -0.00001 -0.00002 0.00000 -0.00002 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 -0.00000 1.56068 A2 1.86475 0.00000 -0.00001 -0.00000 -0.00001 1.86474 A3 1.91593 0.00001 0.00003 0.00000 0.00003 1.91596 A4 2.11968 -0.00001 -0.00001 -0.00000 -0.00001 2.11967 A5 2.24494 -0.00001 -0.00002 -0.00000 -0.00002 2.24492 A6 1.78095 -0.00001 -0.00003 -0.00000 -0.00003 1.78092 A7 1.78368 0.00000 0.00001 0.00000 0.00001 1.78368 A8 1.95956 -0.00000 0.00000 -0.00000 0.00000 1.95956 A9 2.01601 0.00000 0.00001 0.00000 0.00001 2.01601 A10 2.11953 -0.00000 -0.00002 -0.00000 -0.00002 2.11951 A11 2.14761 0.00000 0.00002 0.00000 0.00002 2.14763 A12 1.92817 -0.00000 -0.00001 -0.00000 -0.00001 1.92816 A13 2.13674 -0.00000 -0.00001 0.00000 -0.00001 2.13674 A14 2.21823 0.00000 0.00002 0.00000 0.00002 2.21824 A15 1.97404 0.00000 0.00001 0.00000 0.00001 1.97405 A16 1.88677 -0.00000 -0.00005 0.00000 -0.00005 1.88671 A17 1.87849 0.00000 0.00002 -0.00000 0.00002 1.87851 A18 1.92569 0.00000 0.00001 0.00000 0.00001 1.92570 A19 1.89641 0.00000 0.00002 0.00000 0.00002 1.89643 A20 1.90080 0.00000 -0.00000 -0.00000 -0.00000 1.90079 A21 1.92041 -0.00000 -0.00003 0.00000 -0.00002 1.92038 A22 1.92723 -0.00001 -0.00005 0.00000 -0.00004 1.92719 A23 1.86246 0.00001 0.00006 -0.00000 0.00006 1.86251 A24 1.90324 0.00001 0.00004 -0.00000 0.00004 1.90328 A25 1.93795 -0.00001 -0.00003 -0.00000 -0.00004 1.93791 A26 1.91248 -0.00000 0.00001 0.00000 0.00001 1.91249 A27 1.93826 -0.00001 -0.00004 0.00000 -0.00004 1.93822 A28 1.91926 -0.00000 0.00002 -0.00000 0.00002 1.91927 A29 1.87949 0.00000 0.00001 0.00000 0.00001 1.87950 A30 1.91685 0.00000 -0.00000 0.00000 0.00000 1.91685 A31 1.91404 -0.00000 -0.00001 0.00000 -0.00001 1.91403 A32 1.89511 0.00000 0.00003 -0.00000 0.00003 1.89514 A33 1.91370 0.00000 0.00002 -0.00000 0.00002 1.91373 A34 1.93113 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A36 1.90099 -0.00000 0.00001 0.00000 0.00001 1.90099 A37 1.89442 -0.00000 -0.00001 0.00000 -0.00001 1.89441 A38 1.89589 -0.00000 -0.00001 -0.00000 -0.00001 1.89587 A39 1.98505 -0.00000 -0.00001 0.00000 -0.00001 1.98504 A40 2.14215 0.00001 0.00002 -0.00000 0.00002 2.14216 A41 2.15598 -0.00001 -0.00001 0.00000 -0.00001 2.15597 A42 1.92916 0.00000 0.00001 -0.00000 0.00001 1.92917 A43 2.11100 -0.00000 -0.00002 -0.00000 -0.00002 2.11098 A44 2.24269 0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 -0.00001 0.00000 -0.00001 2.08533 A47 2.20752 0.00000 0.00001 -0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00001 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07507 0.00000 -0.00000 -0.00000 -0.00000 2.07506 A51 2.10857 0.00000 0.00001 0.00000 0.00001 2.10858 A52 2.09494 0.00000 0.00002 -0.00000 0.00002 2.09496 A53 2.07949 -0.00001 -0.00003 0.00000 -0.00003 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10304 0.00000 0.00002 -0.00000 0.00002 2.10305 A56 2.08794 -0.00000 -0.00002 0.00000 -0.00002 2.08792 A57 2.09468 0.00001 0.00001 -0.00000 0.00001 2.09470 A58 2.09839 -0.00000 -0.00000 0.00000 -0.00000 2.09839 A59 2.09011 -0.00000 -0.00001 -0.00000 -0.00001 2.09010 A60 2.09332 -0.00000 -0.00001 0.00000 -0.00001 2.09331 A61 2.08816 0.00000 -0.00001 0.00000 -0.00001 2.08816 A62 2.10170 0.00000 0.00002 -0.00000 0.00002 2.10172 A63 2.10709 0.00000 0.00001 -0.00000 0.00001 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 0.00000 2.07833 A65 2.09774 -0.00000 -0.00001 0.00000 -0.00001 2.09773 A66 2.10063 -0.00000 -0.00003 0.00000 -0.00002 2.10060 A67 2.13657 0.00000 0.00001 -0.00000 0.00001 2.13658 A68 2.04599 -0.00000 0.00001 0.00000 0.00001 2.04600 A69 2.09018 0.00000 0.00001 -0.00000 0.00001 2.09019 A70 2.08741 -0.00000 -0.00001 -0.00000 -0.00001 2.08740 A71 2.10555 -0.00000 -0.00000 0.00000 -0.00000 2.10555 A72 2.07183 0.00000 0.00001 0.00000 0.00001 2.07184 A73 2.07430 0.00001 0.00002 -0.00000 0.00002 2.07433 A74 2.13705 -0.00001 -0.00004 -0.00000 -0.00004 2.13702 A75 2.06501 0.00000 0.00002 -0.00000 0.00002 2.06503 A76 2.09483 -0.00001 -0.00003 0.00000 -0.00003 2.09480 A77 2.12331 0.00000 0.00001 -0.00000 0.00001 2.12333 A78 2.07737 0.00001 0.00002 0.00000 0.00002 2.07739 A79 2.12435 -0.00000 -0.00003 0.00000 -0.00003 2.12432 A80 2.08145 -0.00000 0.00001 -0.00000 0.00001 2.08146 A81 2.07659 0.00000 -0.00000 -0.00000 -0.00000 2.07659 A82 2.05559 0.00000 0.00002 0.00000 0.00002 2.05562 A83 2.15073 -0.00000 -0.00002 -0.00000 -0.00002 2.15071 A84 3.14454 -0.00001 -0.00013 0.00000 -0.00013 3.14442 A85 3.14215 0.00002 0.00035 -0.00000 0.00035 3.14251 D1 -0.00053 -0.00001 -0.00012 0.00001 -0.00011 -0.00064 D2 3.13549 -0.00000 -0.00003 0.00000 -0.00003 3.13546 D3 0.00625 0.00000 0.00003 -0.00000 0.00003 0.00628 D4 -3.10953 0.00000 0.00009 -0.00000 0.00009 -3.10944 D5 1.14872 -0.00000 -0.00030 -0.00000 -0.00030 1.14842 D6 -0.95310 -0.00000 -0.00030 -0.00000 -0.00030 -0.95340 D7 -3.03037 -0.00000 -0.00032 -0.00000 -0.00032 -3.03070 D8 0.00647 -0.00000 -0.00003 0.00000 -0.00002 0.00644 D9 3.07642 -0.00000 -0.00000 -0.00000 -0.00001 3.07642 D10 -0.00873 -0.00000 -0.00001 0.00000 -0.00001 -0.00874 D11 -3.14111 0.00000 0.00001 0.00000 0.00001 -3.14110 D12 -3.07208 -0.00000 -0.00004 0.00000 -0.00003 -3.07211 D13 0.07872 0.00000 -0.00002 0.00001 -0.00001 0.07871 D14 -1.41123 -0.00000 0.00010 -0.00000 0.00010 -1.41113 D15 2.73435 -0.00000 0.00013 -0.00000 0.00012 2.73447 D16 0.68374 0.00000 0.00015 -0.00000 0.00014 0.68389 D17 1.64404 -0.00000 0.00013 -0.00001 0.00012 1.64417 D18 -0.49356 -0.00000 0.00016 -0.00001 0.00015 -0.49341 D19 -2.54417 0.00000 0.00018 -0.00001 0.00017 -2.54400 D20 -0.00240 0.00000 0.00006 -0.00000 0.00005 -0.00235 D21 3.13087 0.00000 0.00001 0.00000 0.00001 3.13088 D22 -0.00259 -0.00000 -0.00006 0.00000 -0.00006 -0.00265 D23 -3.13571 -0.00000 -0.00001 -0.00000 -0.00001 -3.13572 D24 0.00664 0.00000 0.00004 -0.00000 0.00004 0.00668 D25 3.13848 0.00000 0.00002 -0.00000 0.00002 3.13850 D26 -0.00537 0.00001 0.00017 -0.00001 0.00016 -0.00521 D27 -3.14134 0.00000 0.00008 -0.00000 0.00008 -3.14127 D28 0.01047 -0.00001 -0.00014 0.00000 -0.00014 0.01033 D29 3.14083 -0.00000 -0.00003 0.00000 -0.00003 3.14081 D30 1.20634 0.00001 0.00021 -0.00000 0.00021 1.20655 D31 -2.96061 -0.00000 0.00016 0.00000 0.00016 -2.96045 D32 -0.85163 0.00000 0.00018 0.00000 0.00018 -0.85145 D33 -2.96109 0.00000 0.00015 0.00000 0.00016 -2.96093 D34 -0.84485 -0.00000 0.00011 0.00000 0.00011 -0.84474 D35 1.26413 -0.00000 0.00012 0.00000 0.00012 1.26426 D36 -0.87836 0.00001 0.00017 0.00000 0.00017 -0.87819 D37 1.23788 -0.00000 0.00012 0.00000 0.00013 1.23800 D38 -2.93632 -0.00000 0.00014 0.00000 0.00014 -2.93619 D39 -0.96035 -0.00001 -0.00000 -0.00000 -0.00000 -0.96035 D40 1.16497 -0.00001 -0.00002 -0.00000 -0.00002 1.16495 D41 -3.05620 -0.00000 0.00003 -0.00000 0.00002 -3.05618 D42 -3.07242 -0.00000 0.00003 -0.00000 0.00003 -3.07239 D43 -0.94710 -0.00000 0.00001 -0.00000 0.00001 -0.94709 D44 1.11491 0.00000 0.00006 -0.00000 0.00006 1.11497 D45 1.08627 0.00000 0.00004 0.00000 0.00004 1.08632 D46 -3.07160 0.00000 0.00003 0.00000 0.00003 -3.07157 D47 -1.00958 0.00000 0.00007 -0.00000 0.00007 -1.00951 D48 0.06411 0.00000 -0.00000 -0.00001 -0.00001 0.06410 D49 -3.07960 -0.00000 -0.00006 -0.00001 -0.00007 -3.07967 D50 2.15693 -0.00000 -0.00002 -0.00001 -0.00003 2.15691 D51 -0.98678 -0.00000 -0.00007 -0.00001 -0.00008 -0.98686 D52 -2.02273 0.00000 0.00001 -0.00001 0.00000 -2.02273 D53 1.11674 0.00000 -0.00004 -0.00001 -0.00005 1.11669 D54 1.01108 -0.00000 0.00010 0.00000 0.00010 1.01118 D55 3.10826 -0.00000 0.00012 0.00000 0.00012 3.10838 D56 -1.07543 -0.00000 0.00010 -0.00000 0.00010 -1.07534 D57 -1.11564 0.00000 0.00010 0.00000 0.00011 -1.11554 D58 0.98154 0.00000 0.00012 0.00000 0.00013 0.98166 D59 3.08103 0.00000 0.00010 0.00000 0.00011 3.08114 D60 3.08628 -0.00000 0.00008 0.00000 0.00008 3.08636 D61 -1.09973 -0.00000 0.00010 0.00000 0.00010 -1.09963 D62 0.99977 -0.00000 0.00008 0.00000 0.00008 0.99985 D63 2.30249 0.00000 0.00024 0.00001 0.00025 2.30274 D64 -0.84522 0.00001 0.00034 0.00000 0.00034 -0.84488 D65 -1.84267 -0.00000 0.00020 0.00001 0.00021 -1.84247 D66 1.29280 -0.00000 0.00030 0.00000 0.00030 1.29310 D67 0.25015 -0.00000 0.00021 0.00001 0.00021 0.25036 D68 -2.89756 0.00000 0.00030 0.00000 0.00031 -2.89725 D69 -0.01067 0.00000 0.00005 -0.00000 0.00005 -0.01062 D70 -3.14011 -0.00000 -0.00007 0.00000 -0.00007 -3.14018 D71 3.10264 0.00000 -0.00001 -0.00000 -0.00001 3.10262 D72 -0.02680 -0.00000 -0.00014 0.00000 -0.00014 -0.02694 D73 2.88055 -0.00000 -0.00044 0.00000 -0.00044 2.88011 D74 -0.26175 -0.00000 -0.00035 0.00000 -0.00034 -0.26209 D75 -0.27380 -0.00000 -0.00031 0.00000 -0.00031 -0.27411 D76 2.86709 0.00000 -0.00021 0.00000 -0.00021 2.86687 D77 3.13001 0.00000 0.00005 -0.00000 0.00005 3.13005 D78 -0.03214 0.00000 -0.00002 -0.00000 -0.00002 -0.03216 D79 -0.01089 -0.00000 -0.00005 -0.00000 -0.00005 -0.01094 D80 3.11015 -0.00000 -0.00012 -0.00000 -0.00012 3.11004 D81 -3.13313 -0.00000 -0.00007 0.00000 -0.00007 -3.13320 D82 0.00079 -0.00000 -0.00005 -0.00000 -0.00005 0.00074 D83 0.00777 0.00000 0.00003 0.00000 0.00003 0.00780 D84 -3.14149 0.00000 0.00004 -0.00000 0.00004 -3.14145 D85 0.00611 0.00000 0.00005 0.00000 0.00005 0.00616 D86 3.13793 -0.00000 -0.00000 0.00000 0.00000 3.13793 D87 -3.11511 0.00000 0.00011 0.00000 0.00011 -3.11500 D88 0.01671 0.00000 0.00007 0.00000 0.00007 0.01678 D89 3.14088 0.00000 -0.00002 0.00000 -0.00002 3.14087 D90 0.00189 -0.00000 -0.00001 0.00000 -0.00001 0.00188 D91 0.00897 0.00000 0.00003 0.00000 0.00003 0.00900 D92 -3.13002 0.00000 0.00003 0.00000 0.00003 -3.12998 D93 3.13924 -0.00000 -0.00001 -0.00000 -0.00001 3.13923 D94 0.00005 -0.00000 -0.00002 0.00000 -0.00002 0.00003 D95 -0.00496 -0.00000 -0.00001 -0.00000 -0.00001 -0.00497 D96 3.13904 -0.00000 -0.00002 0.00000 -0.00002 3.13901 D97 0.00007 0.00000 0.00001 -0.00000 0.00000 0.00007 D98 -3.13377 -0.00000 -0.00001 0.00000 -0.00001 -3.13378 D99 3.13924 0.00000 0.00002 -0.00000 0.00002 3.13925 D100 0.00540 -0.00000 -0.00000 0.00000 -0.00000 0.00540 D101 3.13466 -0.00000 -0.00009 -0.00000 -0.00009 3.13456 D102 -0.01699 -0.00000 -0.00007 0.00000 -0.00007 -0.01706 D103 -0.00492 -0.00000 -0.00004 -0.00000 -0.00004 -0.00496 D104 3.12662 -0.00000 -0.00002 -0.00000 -0.00002 3.12660 D105 0.03246 0.00000 0.00012 0.00000 0.00013 0.03258 D106 -3.13468 0.00000 0.00005 0.00001 0.00006 -3.13462 D107 -3.11120 0.00000 0.00007 0.00000 0.00007 -3.11112 D108 0.00486 0.00000 -0.00000 0.00001 0.00000 0.00486 D109 -3.13950 0.00000 0.00004 0.00000 0.00004 -3.13947 D110 -0.00051 0.00000 0.00004 -0.00000 0.00004 -0.00047 D111 0.01225 0.00000 0.00002 -0.00000 0.00002 0.01227 D112 -3.13194 0.00000 0.00003 -0.00000 0.00002 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00001 -3.13798 D114 -0.00490 -0.00000 -0.00004 0.00000 -0.00003 -0.00493 D115 0.00621 -0.00000 -0.00001 0.00000 -0.00000 0.00621 D116 3.13930 -0.00000 -0.00005 0.00000 -0.00004 3.13925 D117 -0.00623 -0.00000 -0.00004 -0.00000 -0.00004 -0.00627 D118 3.12993 -0.00000 0.00001 -0.00000 0.00001 3.12993 D119 -3.13917 -0.00000 0.00000 -0.00000 0.00000 -3.13917 D120 -0.00301 0.00000 0.00005 -0.00000 0.00005 -0.00296 D121 3.11712 -0.00000 -0.00003 -0.00000 -0.00003 3.11709 D122 0.00078 0.00000 0.00004 -0.00001 0.00004 0.00082 D123 -0.01918 -0.00000 -0.00007 -0.00000 -0.00008 -0.01925 D124 -3.13552 0.00000 -0.00000 -0.00000 -0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001666 0.000006 NO RMS Displacement 0.000277 0.000004 NO Predicted change in Energy=-1.866813D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904985 8.064285 6.675686 2 9 0 -1.752096 11.004187 3.035842 3 9 0 2.296332 9.258802 -0.100023 4 8 0 1.182300 8.323114 4.443771 5 7 0 1.088856 11.261555 5.002162 6 7 0 2.345362 11.047042 5.440363 7 7 0 2.230162 12.965981 4.247771 8 7 0 -0.469176 7.321259 6.504804 9 7 0 3.560767 4.031840 12.060170 10 6 0 2.985801 12.095779 4.963123 11 6 0 1.043353 12.403347 4.290508 12 6 0 0.041194 10.303146 5.229381 13 6 0 0.060700 9.131445 4.219257 14 6 0 -1.251238 8.299377 4.378399 15 6 0 -1.236350 7.070965 3.468123 16 6 0 -1.416645 7.872525 5.805720 17 6 0 -2.172752 7.350958 8.051051 18 6 0 -0.872580 7.022506 7.785897 19 6 0 2.813044 4.542553 11.337318 20 6 0 0.073909 6.393684 8.712177 21 6 0 -0.174337 6.353350 10.086975 22 6 0 0.717562 5.746458 10.949451 23 6 0 1.888251 5.170098 10.448206 24 6 0 2.150176 5.213544 9.076932 25 6 0 1.249486 5.820067 8.221388 26 6 0 0.169081 9.642184 2.794993 27 6 0 1.207100 9.217007 1.972984 28 6 0 1.289298 9.684026 0.674072 29 6 0 0.369483 10.570373 0.144970 30 6 0 -0.666696 11.007037 0.957904 31 6 0 -0.744670 10.537898 2.253322 32 1 0 4.037216 12.242246 5.144360 33 1 0 0.133748 12.770096 3.844084 34 1 0 1.064419 7.914944 5.314800 35 1 0 -2.087820 8.945192 4.109627 36 1 0 -2.732558 7.191902 8.956085 37 1 0 -1.064017 6.817231 10.490097 38 1 0 0.522192 5.721191 12.011692 39 1 0 3.056715 4.769613 8.691751 40 1 0 1.444414 5.849639 7.159614 41 1 0 1.945727 8.532856 2.358660 42 1 0 0.472468 10.911533 -0.874153 43 1 0 -1.409212 11.707120 0.604452 44 1 0 -0.911009 10.826161 5.183056 45 1 0 0.174121 9.901057 6.231358 46 1 0 -0.369840 6.454988 3.699088 47 1 0 -2.138606 6.477984 3.608776 48 1 0 -1.178011 7.372867 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818780 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664155 4.216764 4.771021 0.000000 5 N 5.382749 3.464630 5.612603 2.992485 0.000000 6 N 6.163523 4.751076 5.822035 3.125011 1.347904 7 N 7.502742 4.601716 5.714094 4.763679 2.185579 8 N 2.552343 5.219535 7.417941 2.824703 4.495701 9 N 9.330554 12.580884 13.296249 9.059894 10.401664 10 C 7.340789 5.230072 5.844592 4.213709 2.072645 11 C 6.332923 3.368438 5.543905 4.085473 1.346184 12 C 3.972942 2.918727 5.880379 2.416574 1.437975 13 C 3.996018 2.862492 4.865229 1.400640 2.491468 14 C 2.840365 3.060933 5.793273 2.434532 3.826176 15 C 3.749598 3.990375 5.477056 2.893032 5.031987 16 C 1.734580 4.194289 7.112368 2.968578 4.290544 17 C 1.713660 6.218951 9.489604 5.021347 5.935198 18 C 2.539398 6.260220 8.788103 4.133270 5.437458 19 C 8.174917 11.467682 12.382357 8.029506 9.394254 20 C 3.976433 7.537361 9.529058 4.813577 6.204071 21 C 4.692615 8.592909 10.877536 6.129126 7.179237 22 C 6.063022 9.816728 11.701280 7.012775 8.119384 23 C 6.751544 10.110978 11.320299 6.818587 8.210011 24 C 6.280714 9.233312 10.030054 5.663249 7.369436 25 C 4.968434 7.923035 9.064583 4.532124 6.324477 26 C 5.196097 2.367273 3.612935 2.342013 2.887896 27 C 6.352434 3.616700 2.342122 2.627631 3.656511 28 C 7.498996 4.070732 1.339461 4.009259 4.610980 29 C 7.723527 3.611985 2.343712 4.918387 4.958583 30 C 6.809020 2.344339 3.599315 4.772158 4.416193 31 C 5.508450 1.358186 4.052408 3.662860 3.382546 32 H 8.245877 6.284487 6.279743 4.899078 3.110434 33 H 6.276665 2.707046 5.706307 4.608115 2.128161 34 H 4.198867 4.761284 5.713482 0.969118 3.361271 35 H 2.833446 2.346313 6.086074 3.345493 4.031554 36 H 2.447653 7.109437 10.562902 6.080027 6.840963 37 H 4.415206 8.577294 11.375582 6.623571 7.382704 38 H 6.760814 10.660597 12.741896 8.029893 8.952667 39 H 7.103608 9.694528 9.900822 5.846891 7.722101 40 H 4.904704 7.334340 8.065388 3.682742 5.836939 41 H 6.510428 4.498882 2.587478 2.230359 3.894628 42 H 8.747233 4.499481 2.580170 5.956852 5.918913 43 H 7.236537 2.554083 4.496844 5.736533 5.077276 44 H 3.719119 2.312932 6.376095 3.345703 2.054690 45 H 3.612763 3.890827 6.708402 2.588783 2.049053 46 H 4.228112 4.800597 5.422462 2.540391 5.189304 47 H 3.536894 4.578663 6.415358 3.889748 5.936378 48 H 4.640909 3.726997 4.690212 3.248669 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651580 0.000000 9 N 9.721734 11.942486 7.610704 0.000000 10 C 1.318245 1.356455 6.091773 10.757592 0.000000 11 C 2.203850 1.314115 5.746170 11.695604 2.078488 12 C 2.430450 3.584108 3.283113 9.918485 3.457620 13 C 3.221846 4.405797 2.963321 9.986810 4.230465 14 C 4.648975 5.823608 2.467780 10.018826 5.719010 15 C 5.703295 6.883005 3.142075 10.299120 6.731295 16 C 4.935965 6.455208 1.300120 8.868125 6.158521 17 C 6.394535 8.085732 2.300854 7.743566 7.658936 18 C 5.661588 7.580913 1.375931 6.846025 6.970887 19 C 8.792109 11.025224 6.468954 1.158634 9.884910 20 C 6.125194 8.232584 2.455164 5.380106 7.419462 21 C 7.068991 9.143566 3.722328 4.820157 8.319605 22 C 7.816392 9.966042 4.862431 3.501061 9.016370 23 C 7.734722 9.966850 5.073005 2.586768 8.902574 24 C 6.876949 9.133864 4.233121 3.505125 8.061443 25 C 6.021321 8.235013 2.855527 4.824524 7.281184 26 C 3.702406 4.172080 4.422303 11.350022 4.319124 27 C 4.082571 4.502901 5.190487 11.583480 4.515754 28 C 5.068591 4.942447 6.532407 12.913172 5.204866 29 C 5.672081 5.102357 7.190799 13.960971 5.690921 30 C 5.400605 4.801299 6.662738 13.776252 5.528822 31 C 4.468194 4.327013 5.338330 12.531554 4.866870 32 H 2.092486 2.143154 6.809882 10.745520 1.076927 33 H 3.226183 2.143895 6.093666 12.474199 3.137061 34 H 3.386240 5.292493 2.029898 8.173755 4.614626 35 H 5.083477 5.901763 3.315727 10.920564 6.032934 36 H 7.280637 8.951916 3.338923 7.695926 8.525924 37 H 7.417209 9.360843 4.060842 5.622469 8.649367 38 H 8.652803 10.755586 5.819695 3.476952 9.817692 39 H 7.105185 9.360160 4.870887 3.484914 8.220730 40 H 5.548021 7.729072 2.501254 5.639042 6.798141 41 H 3.997216 4.827240 4.948761 10.816044 4.534248 42 H 6.587807 5.791748 8.259889 14.972123 6.464756 43 H 6.157806 5.301278 7.411721 14.657561 6.202033 44 H 3.273981 3.914147 3.771813 10.651492 4.104319 45 H 2.579389 4.189950 2.672819 8.938240 3.785601 46 H 5.611713 7.032360 2.938083 9.551388 6.684058 47 H 6.658601 7.847838 3.447475 10.482964 7.723563 48 H 5.917151 6.798898 4.142313 11.246149 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702706 2.531727 1.561680 0.000000 15 C 5.857274 3.896298 2.547963 1.528993 0.000000 16 C 5.373622 2.892297 2.506850 1.498936 2.477774 17 C 7.071891 4.645297 4.779234 3.903467 4.685986 18 C 6.696417 4.258328 4.247300 3.658528 4.333341 19 C 10.704271 8.841633 8.905062 8.891495 9.204058 20 C 7.523764 5.235917 5.261354 4.916230 5.447530 21 C 8.466655 6.264467 6.496396 6.126547 6.741812 22 C 9.421350 7.344391 7.562084 7.319310 7.844893 23 C 9.536823 7.549565 7.604737 7.516073 7.880227 24 C 8.707937 6.719784 6.581251 6.570251 6.810089 25 C 7.670324 5.523592 5.328742 5.212405 5.507962 26 C 3.259592 2.525762 1.516947 2.515474 3.006577 27 C 3.943411 3.625349 2.523350 3.559704 3.579299 28 C 4.531425 4.763603 3.792510 4.700384 4.584071 29 C 4.582509 5.102002 4.331937 5.070116 5.086050 30 C 3.997524 4.386580 3.831889 4.401465 4.703016 31 C 3.290449 3.087008 2.547867 3.127864 3.706361 32 H 3.117408 4.442469 5.132794 6.640833 7.573797 33 H 1.077581 2.830805 3.658670 4.710733 5.873551 34 H 4.603844 2.599575 1.920297 2.527232 3.068558 35 H 4.668598 2.762353 2.159363 1.090497 2.156213 36 H 7.948853 5.591230 5.831094 4.937208 5.689551 37 H 8.607009 6.406889 6.778201 6.291635 7.028669 38 H 10.224456 8.199110 8.518501 8.249804 8.826490 39 H 9.038719 7.190365 6.928556 7.044338 7.142332 40 H 7.165453 5.052578 4.618508 4.582894 4.722842 41 H 4.418938 3.873268 2.715411 3.788726 3.673369 42 H 5.406028 6.148923 5.411200 6.114231 6.043623 43 H 4.481833 5.046266 4.675635 5.087273 5.452011 44 H 2.665275 1.087374 2.178346 2.673550 4.141055 45 H 3.283888 1.087797 2.157248 2.833811 4.199323 46 H 6.142464 4.161617 2.760319 2.154088 1.087939 47 H 6.760144 4.691455 3.500070 2.167305 1.088796 48 H 5.807267 4.235992 2.801829 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687406 0.000000 20 C 3.585556 2.530009 1.466033 4.221482 0.000000 21 C 4.709603 3.022229 2.496051 3.710363 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142015 3.752912 2.477635 3.712921 1.397101 26 C 3.835453 6.193548 5.732093 10.294081 6.750917 27 C 4.835446 7.200585 6.552164 10.588688 7.394051 28 C 6.077621 8.476368 7.895281 11.935718 8.770100 29 C 6.520179 8.906947 8.515506 12.945048 9.535677 30 C 5.821418 8.120828 7.908246 12.713393 9.053191 31 C 4.491692 6.768283 6.556197 11.450785 7.717602 32 H 7.019720 8.422425 7.637376 9.956736 7.914720 33 H 5.498903 7.237787 7.041688 11.446381 8.022502 34 H 2.529522 4.276028 3.264158 7.120494 3.851949 35 H 2.116087 4.252484 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814705 2.731868 2.718729 4.574226 2.152967 38 H 6.848461 5.060192 4.636395 2.663075 3.397058 39 H 6.161833 5.866955 4.619032 2.666451 3.396344 40 H 3.756429 4.016529 2.671387 4.586375 2.141196 41 H 4.860433 7.124750 6.299120 9.863623 6.960383 42 H 7.577930 9.966651 9.588021 13.970048 10.605071 43 H 6.461994 8.660888 8.591085 13.577662 9.806501 44 H 3.060612 4.679147 4.609127 9.551295 5.750792 45 H 2.612785 3.914345 3.434855 7.858009 4.297228 46 H 2.746472 4.795084 4.156540 8.492980 5.033064 47 H 2.700469 4.527367 4.398598 9.380570 5.563005 48 H 3.426835 5.714422 5.382088 10.167986 6.486010 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006707 9.053878 9.029218 7.937276 6.724702 27 C 8.714685 9.636457 9.416519 8.208726 7.112211 28 C 10.091500 11.018836 10.782764 9.556902 8.479017 29 C 10.813070 11.837573 11.731424 10.566288 9.411075 30 C 10.258613 11.376329 11.430811 10.364263 9.128779 31 C 8.899541 10.035870 10.144046 9.126364 7.864629 32 H 8.766169 9.322792 9.097479 8.272164 7.647478 33 H 8.957858 10.007925 10.220209 9.410109 8.289062 34 H 5.171725 6.047473 5.879179 4.757107 3.587619 35 H 6.790269 8.055139 8.380816 7.520634 6.149032 36 H 2.920030 4.238649 5.259847 5.269686 4.275322 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304924 9.114499 8.760834 7.496320 6.497350 42 H 11.888722 12.904871 12.773580 11.589041 10.452542 43 H 10.959289 12.127311 12.268065 11.252498 9.987181 44 H 6.678109 7.855376 8.218802 7.485626 6.241808 45 H 5.251040 6.310026 6.565213 5.828796 4.665951 46 H 6.391685 7.365610 7.231909 6.067361 4.845259 47 H 6.770594 7.910647 8.043876 7.063511 5.760921 48 H 7.795462 8.883870 8.868110 7.746104 6.474149 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219418 5.217207 5.837724 6.421941 6.417082 33 H 3.299344 4.156626 4.572538 4.310197 3.475503 34 H 3.183460 3.589353 4.971577 5.853322 5.616078 35 H 2.703269 3.936448 4.873791 4.939439 4.025438 36 H 7.237571 8.269562 9.538225 9.933402 9.099117 37 H 8.289482 9.135541 10.493377 11.097867 10.419935 38 H 10.022296 10.652018 12.034706 12.820179 12.310152 39 H 8.176315 8.266934 9.568615 10.673214 10.610449 40 H 5.921131 6.188426 7.535837 8.523265 8.337670 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373384 2.160342 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236073 45 H 3.446106 4.434943 5.672226 6.126196 5.453392 46 H 3.356492 3.618691 4.725478 5.487690 5.321969 47 H 3.999978 4.622966 5.535496 5.919131 5.450317 48 H 2.664986 3.048434 3.806708 4.220471 3.951939 31 32 33 34 35 31 C 0.000000 32 H 5.842032 0.000000 33 H 2.878341 4.148060 0.000000 34 H 4.418748 5.252820 5.157678 0.000000 35 H 2.790454 7.032589 4.431226 3.528522 0.000000 36 H 7.750769 9.266340 8.091014 5.310252 5.194023 37 H 9.043772 9.166803 9.002263 5.702536 6.803440 38 H 10.955884 10.101475 10.795729 7.067880 8.924628 39 H 9.443357 8.329802 9.800578 5.026544 8.055902 40 H 7.130467 7.186745 7.784813 2.795214 5.600139 41 H 3.357011 5.088617 4.841895 3.145995 4.416493 42 H 3.376704 7.120444 5.082396 6.901673 5.937982 43 H 2.127786 7.110605 3.742441 6.533516 4.513868 44 H 2.948577 5.147011 2.581326 3.520633 2.464788 45 H 4.132132 4.646099 3.732572 2.361642 3.245273 46 H 4.347515 7.416421 6.336813 2.607507 3.053050 47 H 4.501468 8.586356 6.694000 3.903170 2.518044 48 H 3.199110 7.636115 5.733033 3.698587 2.478220 36 37 38 39 40 36 H 0.000000 37 H 2.297303 0.000000 38 H 4.700333 2.456138 0.000000 39 H 6.281165 4.940367 4.283844 0.000000 40 H 4.740894 4.280255 4.940613 2.472531 0.000000 41 H 8.198202 8.838676 10.154454 7.450123 5.522692 42 H 10.988240 12.176628 13.891981 11.657960 9.545096 43 H 9.585834 11.034318 13.026389 11.553264 9.242479 44 H 5.546316 6.652790 8.645522 8.045840 5.849835 45 H 4.817928 5.401836 7.141757 6.379231 4.346182 46 H 5.810464 6.836000 8.392471 6.285574 3.953885 47 H 5.427354 6.972977 8.846558 7.466359 5.083434 48 H 6.717037 8.086099 9.876445 7.999724 5.623537 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213782 4.689128 0.000000 45 H 4.473070 7.183200 6.118078 1.769819 0.000000 46 H 3.387644 6.440870 6.184008 4.647814 4.310878 47 H 4.739943 6.824274 6.074689 4.784558 4.893268 48 H 3.332802 5.111115 4.706342 4.428248 4.766195 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704339 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3120970168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2722944250 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000443 -0.000108 0.000101 Rot= 1.000000 0.000003 0.000005 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000395 -0.000001513 -0.000001690 2 9 0.000000188 -0.000000609 -0.000000671 3 9 0.000002345 0.000001733 0.000001120 4 8 0.000000751 0.000000531 0.000000141 5 7 -0.000001070 0.000000466 0.000000789 6 7 -0.000000905 0.000001037 0.000001472 7 7 -0.000001584 0.000001097 0.000001572 8 7 -0.000000148 -0.000000455 -0.000000597 9 7 -0.000001252 0.000000336 0.000000868 10 6 -0.000001580 0.000000956 0.000001829 11 6 -0.000001078 0.000000543 0.000000879 12 6 -0.000000616 0.000000043 0.000000290 13 6 0.000000153 -0.000000141 -0.000000039 14 6 0.000000731 -0.000000559 -0.000000847 15 6 0.000001628 -0.000000384 -0.000001058 16 6 0.000000057 -0.000000863 -0.000001002 17 6 -0.000000763 -0.000001603 -0.000001363 18 6 -0.000000358 -0.000000999 -0.000000663 19 6 -0.000001012 0.000000380 0.000000767 20 6 -0.000000634 -0.000000551 -0.000000539 21 6 -0.000001234 -0.000001062 -0.000000458 22 6 -0.000001590 -0.000000550 -0.000000280 23 6 -0.000000949 -0.000000071 0.000000147 24 6 -0.000000353 0.000000262 0.000000361 25 6 -0.000000127 0.000000041 0.000000110 26 6 0.000000879 0.000000304 0.000000102 27 6 0.000001456 0.000000822 0.000000535 28 6 0.000001934 0.000001100 0.000000551 29 6 0.000001605 0.000000860 0.000000282 30 6 0.000001032 0.000000249 0.000000053 31 6 0.000000414 0.000000068 -0.000000371 32 1 -0.000001442 0.000001754 0.000002397 33 1 -0.000001114 0.000000174 0.000000553 34 1 0.000000347 0.000000298 0.000000466 35 1 0.000000619 -0.000000942 -0.000001156 36 1 -0.000001131 -0.000001951 -0.000001685 37 1 -0.000001734 -0.000001357 -0.000000917 38 1 -0.000001951 -0.000000924 -0.000000287 39 1 0.000000154 0.000000754 0.000000784 40 1 0.000000375 0.000000250 0.000000112 41 1 0.000001525 0.000001221 0.000000812 42 1 0.000002105 0.000001028 0.000000418 43 1 0.000001005 -0.000000089 -0.000000419 44 1 -0.000000939 -0.000000435 -0.000000320 45 1 -0.000000982 -0.000000152 0.000000089 46 1 0.000001814 -0.000000013 -0.000000668 47 1 0.000001837 -0.000000831 -0.000001523 48 1 0.000001986 -0.000000251 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000066 Search for a local minimum. Step number 185 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 DE= -1.86D-08 DEPred=-1.87D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.43D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00001 0.00082 0.00154 0.00290 0.00443 Eigenvalues --- 0.00588 0.00670 0.00742 0.01009 0.01361 Eigenvalues --- 0.01541 0.01589 0.01672 0.01748 0.01787 Eigenvalues --- 0.01855 0.02003 0.02042 0.02111 0.02137 Eigenvalues --- 0.02140 0.02159 0.02208 0.02229 0.02238 Eigenvalues --- 0.02278 0.02318 0.02341 0.02471 0.02547 Eigenvalues --- 0.02717 0.02851 0.03682 0.03884 0.04192 Eigenvalues --- 0.04399 0.04546 0.04743 0.05102 0.05181 Eigenvalues --- 0.05429 0.05544 0.05711 0.05964 0.06297 Eigenvalues --- 0.07456 0.07576 0.07953 0.08555 0.10430 Eigenvalues --- 0.11424 0.12031 0.12432 0.12586 0.13913 Eigenvalues --- 0.13997 0.14344 0.14443 0.14789 0.15135 Eigenvalues --- 0.15401 0.15465 0.15834 0.15952 0.16377 Eigenvalues --- 0.17000 0.17529 0.17897 0.18012 0.19157 Eigenvalues --- 0.20313 0.20854 0.21468 0.21686 0.22008 Eigenvalues --- 0.22186 0.22808 0.23171 0.23269 0.23429 Eigenvalues --- 0.23896 0.24451 0.25144 0.25485 0.26529 Eigenvalues --- 0.27578 0.28599 0.29413 0.30247 0.30450 Eigenvalues --- 0.30868 0.31685 0.33111 0.33567 0.34304 Eigenvalues --- 0.35626 0.36295 0.37164 0.38099 0.39117 Eigenvalues --- 0.40125 0.41427 0.42083 0.42810 0.43759 Eigenvalues --- 0.44824 0.45268 0.45677 0.46225 0.46492 Eigenvalues --- 0.47275 0.47478 0.47503 0.48288 0.48812 Eigenvalues --- 0.49018 0.49455 0.49734 0.50567 0.51231 Eigenvalues --- 0.52396 0.52775 0.53125 0.54114 0.56531 Eigenvalues --- 0.58161 0.59747 0.60094 0.60296 0.62234 Eigenvalues --- 0.62404 0.62690 0.63861 0.65090 0.66667 Eigenvalues --- 0.72016 0.75157 1.29227 Eigenvalue 1 is 1.43D-05 Eigenvector: D58 D59 D57 D55 D61 1 0.29634 0.29226 0.28598 0.27727 0.27428 D56 D62 D54 D60 D73 1 0.27319 0.27021 0.26691 0.26393 0.15840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.54863010D-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: 1.00127 -0.00127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010116 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00001 0.00001 3.27789 R2 3.23835 0.00000 -0.00000 -0.00000 -0.00000 3.23834 R3 2.56660 -0.00000 -0.00000 0.00002 0.00002 2.56662 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 -0.00000 0.00001 0.00001 1.83138 R7 2.54717 0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 -0.00000 -0.00001 -0.00001 2.54391 R9 2.71738 -0.00000 -0.00000 0.00001 0.00001 2.71739 R10 2.49112 -0.00000 0.00000 -0.00001 -0.00001 2.49111 R11 2.56333 0.00000 -0.00000 0.00003 0.00003 2.56336 R12 2.48332 -0.00000 -0.00000 -0.00001 -0.00001 2.48331 R13 2.45687 -0.00000 0.00000 0.00001 0.00001 2.45688 R14 2.60013 0.00000 -0.00000 0.00001 0.00001 2.60015 R15 2.18950 0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 -0.00000 0.00001 0.00001 2.03511 R17 2.03633 -0.00000 -0.00000 -0.00001 -0.00001 2.03633 R18 2.92365 0.00000 0.00000 0.00003 0.00003 2.92368 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00001 -0.00001 2.05563 R21 2.95115 -0.00000 -0.00000 -0.00003 -0.00003 2.95112 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 -0.00000 0.00002 0.00002 2.88940 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00002 -0.00002 2.06072 R26 2.05591 -0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 -0.00000 -0.00001 -0.00001 2.05703 R29 2.58322 0.00000 -0.00000 0.00001 0.00001 2.58323 R30 2.03334 0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 0.00001 0.00001 2.77041 R32 2.69879 0.00000 0.00000 -0.00001 -0.00001 2.69878 R33 2.64111 0.00000 -0.00000 0.00001 0.00001 2.64111 R34 2.64014 -0.00000 0.00000 0.00001 0.00001 2.64015 R35 2.61006 -0.00000 -0.00000 -0.00001 -0.00001 2.61005 R36 2.04337 0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00001 -0.00001 2.64152 R38 2.04157 0.00000 -0.00000 -0.00001 -0.00001 2.04156 R39 2.63946 0.00000 0.00000 -0.00001 -0.00001 2.63945 R40 2.61238 -0.00000 0.00000 0.00001 0.00001 2.61239 R41 2.04165 0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 -0.00000 0.00001 0.00001 2.04077 R43 2.62798 0.00000 0.00000 -0.00001 -0.00001 2.62797 R44 2.62573 0.00000 -0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00001 -0.00001 2.03738 R47 2.61276 0.00000 0.00000 -0.00001 -0.00001 2.61275 R48 2.62203 0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 -0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 -0.00000 -0.00001 -0.00001 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 -0.00000 0.00001 0.00001 2.11968 A5 2.24492 -0.00000 -0.00000 -0.00001 -0.00001 2.24490 A6 1.78092 -0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00001 -0.00001 1.78367 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 0.00002 0.00002 2.11953 A11 2.14763 -0.00000 0.00000 -0.00002 -0.00002 2.14761 A12 1.92816 -0.00000 -0.00000 0.00001 0.00001 1.92817 A13 2.13674 0.00000 -0.00000 0.00001 0.00001 2.13674 A14 2.21824 -0.00000 0.00000 -0.00002 -0.00002 2.21823 A15 1.97405 0.00000 0.00000 0.00001 0.00001 1.97406 A16 1.88671 -0.00000 -0.00000 0.00001 0.00001 1.88672 A17 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00001 -0.00001 1.92568 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 -0.00000 -0.00001 -0.00001 1.90079 A21 1.92038 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 -0.00000 0.00002 0.00002 1.92720 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00001 0.00001 1.90328 A25 1.93791 -0.00000 -0.00000 -0.00002 -0.00002 1.93789 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 -0.00000 0.00001 0.00001 1.93823 A28 1.91927 0.00000 0.00000 0.00001 0.00001 1.91928 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00001 -0.00001 1.91684 A31 1.91403 0.00000 -0.00000 -0.00001 -0.00001 1.91402 A32 1.89514 -0.00000 0.00000 -0.00001 -0.00001 1.89513 A33 1.91373 -0.00000 0.00000 -0.00001 -0.00001 1.91372 A34 1.93112 -0.00000 -0.00000 0.00000 0.00000 1.93113 A35 1.92708 0.00000 0.00000 0.00001 0.00001 1.92709 A36 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 -0.00000 0.00001 0.00001 1.89442 A38 1.89587 -0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 -0.00001 -0.00001 2.14216 A41 2.15597 0.00000 -0.00000 0.00001 0.00001 2.15598 A42 1.92917 -0.00000 0.00000 0.00001 0.00001 1.92917 A43 2.11098 0.00000 -0.00000 0.00001 0.00001 2.11099 A44 2.24270 -0.00000 0.00000 -0.00001 -0.00001 2.24268 A45 1.99028 -0.00000 0.00000 -0.00001 -0.00001 1.99027 A46 2.08533 0.00000 -0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00001 0.00001 2.20753 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 -0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 -0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00001 -0.00001 2.09495 A53 2.07946 -0.00000 -0.00000 0.00001 0.00001 2.07948 A54 2.09217 -0.00000 0.00000 0.00001 0.00001 2.09218 A55 2.10305 0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 -0.00000 -0.00001 -0.00001 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A58 2.09839 -0.00000 -0.00000 0.00000 0.00000 2.09839 A59 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 0.00001 0.00001 2.08816 A62 2.10172 0.00000 0.00000 -0.00001 -0.00001 2.10171 A63 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10709 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07834 A65 2.09773 -0.00000 -0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 -0.00000 0.00002 0.00002 2.10062 A67 2.13658 -0.00000 0.00000 -0.00001 -0.00001 2.13657 A68 2.04600 0.00000 0.00000 -0.00001 -0.00001 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 -0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 -0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000559 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-6.829343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905040 8.064162 6.675640 2 9 0 -1.752149 11.004136 3.035872 3 9 0 2.296382 9.258986 -0.099982 4 8 0 1.182286 8.323113 4.443772 5 7 0 1.088900 11.261540 5.002195 6 7 0 2.345379 11.047012 5.440467 7 7 0 2.230307 12.965842 4.247671 8 7 0 -0.469182 7.321264 6.504804 9 7 0 3.560799 4.032011 12.060265 10 6 0 2.985892 12.095651 4.963124 11 6 0 1.043477 12.403265 4.290437 12 6 0 0.041194 10.303166 5.229382 13 6 0 0.060682 9.131440 4.219262 14 6 0 -1.251253 8.299397 4.378398 15 6 0 -1.236413 7.071001 3.468083 16 6 0 -1.416664 7.872501 5.805707 17 6 0 -2.172819 7.350800 8.050991 18 6 0 -0.872614 7.022424 7.785875 19 6 0 2.813087 4.542685 11.337375 20 6 0 0.073891 6.393637 8.712171 21 6 0 -0.174337 6.353357 10.086978 22 6 0 0.717588 5.746528 10.949466 23 6 0 1.888278 5.170166 10.448240 24 6 0 2.150187 5.213549 9.076965 25 6 0 1.249480 5.820022 8.221395 26 6 0 0.169066 9.642183 2.795001 27 6 0 1.207110 9.217073 1.972997 28 6 0 1.289310 9.684136 0.674101 29 6 0 0.369462 10.570440 0.144999 30 6 0 -0.666757 11.007032 0.957923 31 6 0 -0.744721 10.537863 2.253331 32 1 0 4.037314 12.242098 5.144373 33 1 0 0.133910 12.770021 3.843948 34 1 0 1.064413 7.914961 5.314817 35 1 0 -2.087821 8.945228 4.109660 36 1 0 -2.732642 7.191667 8.956000 37 1 0 -1.064013 6.817260 10.490083 38 1 0 0.522235 5.721306 12.011707 39 1 0 3.056729 4.769620 8.691789 40 1 0 1.444393 5.849534 7.159613 41 1 0 1.945768 8.532958 2.358667 42 1 0 0.472452 10.911639 -0.874108 43 1 0 -1.409300 11.707090 0.604477 44 1 0 -0.910993 10.826208 5.183016 45 1 0 0.174065 9.901085 6.231365 46 1 0 -0.369794 6.455112 3.698878 47 1 0 -2.138578 6.477919 3.608895 48 1 0 -1.178307 7.372925 2.423873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818767 0.000000 3 F 8.625048 5.410151 0.000000 4 O 4.664175 4.216750 4.771035 0.000000 5 N 5.382862 3.464713 5.612526 2.992476 0.000000 6 N 6.163598 4.751173 5.822029 3.125030 1.347903 7 N 7.502886 4.601816 5.713777 4.763585 2.185581 8 N 2.552349 5.219486 7.417972 2.824694 4.495690 9 N 9.330569 12.580843 13.296302 9.059903 10.401574 10 C 7.340892 5.230176 5.844411 4.213640 2.072643 11 C 6.333071 3.368534 5.543649 4.085391 1.346179 12 C 3.973046 2.918719 5.880332 2.416585 1.437979 13 C 3.996046 2.862474 4.865233 1.400641 2.491495 14 C 2.840364 3.060863 5.793308 2.434533 3.826190 15 C 3.749548 3.990280 5.477135 2.893071 5.032017 16 C 1.734584 4.194243 7.112399 2.968579 4.290580 17 C 1.713658 6.218942 9.489641 5.021369 5.935306 18 C 2.539409 6.260203 8.788145 4.133287 5.437510 19 C 8.174935 11.467636 12.382391 8.029502 9.394166 20 C 3.976448 7.537340 9.529100 4.813590 6.204083 21 C 4.692635 8.592865 10.877560 6.129122 7.179210 22 C 6.063040 9.816670 11.701294 7.012759 8.119315 23 C 6.751565 10.110940 11.320336 6.818587 8.209949 24 C 6.280739 9.233306 10.030120 5.663276 7.369416 25 C 4.968457 7.923033 9.064645 4.532153 6.324489 26 C 5.196118 2.367277 3.612927 2.342010 2.887926 27 C 6.352467 3.616699 2.342118 2.627644 3.656482 28 C 7.499024 4.070729 1.339460 4.009272 4.610940 29 C 7.723540 3.611990 2.343705 4.918396 4.958585 30 C 6.809015 2.344346 3.599309 4.772162 4.416247 31 C 5.508448 1.358194 4.052397 3.662856 3.382621 32 H 8.245981 6.284601 6.279576 4.899027 3.110443 33 H 6.276847 2.707131 5.705983 4.608023 2.128157 34 H 4.198888 4.761262 5.713510 0.969123 3.361239 35 H 2.833439 2.346230 6.086113 3.345483 4.031559 36 H 2.447654 7.109444 10.562941 6.080052 6.841098 37 H 4.415215 8.577221 11.375578 6.623543 7.382654 38 H 6.760828 10.660522 12.741891 8.029863 8.952573 39 H 7.103630 9.694529 9.900898 5.846922 7.722079 40 H 4.904731 7.334374 8.065481 3.682809 5.837007 41 H 6.510481 4.498880 2.587471 2.230382 3.894564 42 H 8.747244 4.499483 2.580166 5.956860 5.918899 43 H 7.236517 2.554089 4.496839 5.736533 5.077345 44 H 3.719280 2.312883 6.376011 3.345711 2.054697 45 H 3.612832 3.890784 6.708389 2.588821 2.049054 46 H 4.228195 4.800427 5.422319 2.540324 5.189237 47 H 3.536744 4.578681 6.415526 3.889717 5.936407 48 H 4.640790 3.726866 4.690474 3.248885 5.187417 6 7 8 9 10 6 N 0.000000 7 N 2.262280 0.000000 8 N 4.789130 6.651553 0.000000 9 N 9.721586 11.942369 7.610722 0.000000 10 C 1.318240 1.356471 6.091722 10.757426 0.000000 11 C 2.203846 1.314112 5.746154 11.695514 2.078488 12 C 2.430459 3.584106 3.283127 9.918466 3.457621 13 C 3.221894 4.405761 2.963308 9.986808 4.230453 14 C 4.648993 5.823578 2.467788 10.018858 5.718990 15 C 5.703349 6.882954 3.142125 10.299238 6.731279 16 C 4.935979 6.455231 1.300123 8.868145 6.158526 17 C 6.394601 8.085880 2.300857 7.743579 7.659036 18 C 5.661601 7.580978 1.375939 6.846030 6.970913 19 C 8.791960 11.025113 6.468967 1.158633 9.884747 20 C 6.125162 8.232604 2.455176 5.380106 7.419438 21 C 7.068906 9.143565 3.722332 4.820140 8.319547 22 C 7.816260 9.965986 4.862432 3.501041 9.016255 23 C 7.734602 9.966775 5.073020 2.586764 8.902449 24 C 6.876883 9.133814 4.233152 3.505130 8.061354 25 C 6.021294 8.235001 2.855558 4.824532 7.281138 26 C 3.702481 4.172011 4.422292 11.350022 4.319117 27 C 4.082607 4.502705 5.190503 11.583510 4.515655 28 C 5.068625 4.942214 6.532424 12.913208 5.204759 29 C 5.672156 5.102218 7.190799 13.960991 5.690897 30 C 5.400718 4.801288 6.662718 13.776253 5.528886 31 C 4.468309 4.327040 5.338301 12.531543 4.866946 32 H 2.092498 2.143165 6.809837 10.745332 1.076934 33 H 3.226177 2.143879 6.093671 12.474143 3.137058 34 H 3.386208 5.292401 2.029892 8.173758 4.614535 35 H 5.083483 5.901747 3.315715 10.920565 6.032920 36 H 7.280725 8.952113 3.338924 7.695927 8.526063 37 H 7.417100 9.360839 4.060824 5.622452 8.649301 38 H 8.652641 10.755514 5.819687 3.476916 9.817556 39 H 7.105123 9.360087 4.870918 3.484937 8.220626 40 H 5.548065 7.729095 2.501307 5.639056 6.798144 41 H 3.997205 4.826983 4.948801 10.816093 4.534076 42 H 6.587870 5.791583 8.259891 14.972147 6.464715 43 H 6.157930 5.301327 7.411689 14.657551 6.202137 44 H 3.273987 3.914163 3.771863 10.651507 4.104333 45 H 2.579394 4.189978 2.672828 8.938236 3.785621 46 H 5.611670 7.032163 2.938251 9.551637 6.683908 47 H 6.658614 7.847824 3.447376 10.482892 7.723538 48 H 5.917357 6.798942 4.142405 11.246372 6.789145 11 12 13 14 15 11 C 0.000000 12 C 2.509303 0.000000 13 C 3.416986 1.547147 0.000000 14 C 4.702685 2.531735 1.561663 0.000000 15 C 5.857235 3.896324 2.547966 1.529003 0.000000 16 C 5.373654 2.892341 2.506848 1.498937 2.477777 17 C 7.072038 4.645406 4.779263 3.903467 4.685956 18 C 6.696487 4.258400 4.247319 3.658542 4.333363 19 C 10.704185 8.841613 8.905052 8.891519 9.204161 20 C 7.523793 5.235963 5.261366 4.916250 5.447585 21 C 8.466661 6.264478 6.496390 6.126558 6.741868 22 C 9.421307 7.344374 7.562064 7.319318 7.844963 23 C 9.536768 7.549562 7.604734 7.516098 7.880321 24 C 8.707909 6.719818 6.581276 6.570296 6.810194 25 C 7.670329 5.523647 5.328771 5.212446 5.508047 26 C 3.259523 2.525759 1.516946 2.515458 3.006558 27 C 3.943238 3.625328 2.523358 3.559723 3.579345 28 C 4.531223 4.763568 3.792515 4.700402 4.584113 29 C 4.582379 5.101975 4.331938 5.070111 5.086039 30 C 3.997501 4.386568 3.831885 4.401428 4.702951 31 C 3.290467 3.087009 2.547859 3.127813 3.706281 32 H 3.117410 4.442484 5.132800 6.640824 7.573796 33 H 1.077577 2.830794 3.658619 4.710710 5.873490 34 H 4.603766 2.599577 1.920297 2.527248 3.068631 35 H 4.668589 2.762331 2.159340 1.090488 2.156210 36 H 7.949044 5.591357 5.831129 4.937208 5.689507 37 H 8.607007 6.406871 6.778168 6.291620 7.028697 38 H 10.224396 8.199072 8.518465 8.249801 8.826552 39 H 9.038674 7.190400 6.928584 7.044387 7.142446 40 H 7.165493 5.052682 4.618575 4.582957 4.722933 41 H 4.418726 3.873247 2.715427 3.788774 3.673472 42 H 5.405880 6.148887 5.411199 6.114228 6.043620 43 H 4.481860 5.046254 4.675627 5.087222 5.451921 44 H 2.665287 1.087374 2.178351 2.673567 4.141071 45 H 3.283898 1.087794 2.157260 2.833800 4.199351 46 H 6.142296 4.161595 2.760225 2.154091 1.087941 47 H 6.760155 4.691471 3.500066 2.167317 1.088796 48 H 5.807297 4.236080 2.801943 2.164218 1.088535 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222541 1.366985 0.000000 19 C 7.718667 6.598870 5.687412 0.000000 20 C 3.585572 2.530024 1.466038 4.221483 0.000000 21 C 4.709613 3.022262 2.496060 3.710354 1.397617 22 C 5.960961 4.396510 3.763637 2.447617 2.416317 23 C 6.307010 5.195621 4.259292 1.428133 2.793352 24 C 5.522100 4.930400 3.751836 2.449275 2.415925 25 C 4.142046 3.752925 2.477646 3.712922 1.397107 26 C 3.835449 6.193568 5.732108 10.294070 6.750927 27 C 4.835466 7.200618 6.552197 10.588703 7.394082 28 C 6.077640 8.476397 7.895313 11.935738 8.770132 29 C 6.520180 8.906963 8.515525 12.945054 9.535696 30 C 5.821396 8.120829 7.908249 12.713383 9.053195 31 C 4.491664 6.768286 6.556197 11.450765 7.717600 32 H 7.019731 8.422527 7.637403 9.956553 7.914695 33 H 5.498953 7.237967 7.041786 11.446331 8.022560 34 H 2.529530 4.276049 3.264173 7.120485 3.851958 35 H 2.116074 4.252472 4.323015 9.779629 5.689176 36 H 3.481333 1.075996 2.203983 6.591143 2.927957 37 H 4.814694 2.731901 2.718725 4.574221 2.152963 38 H 6.848460 5.060221 4.636396 2.663058 3.397054 39 H 6.161866 5.866966 4.619042 2.666455 3.396347 40 H 3.756476 4.016538 2.671404 4.586379 2.141206 41 H 4.860477 7.124802 6.299173 9.863656 6.960434 42 H 7.577932 9.966665 9.588039 13.970056 10.605090 43 H 6.461959 8.660877 8.591077 13.577641 9.806494 44 H 3.060692 4.679310 4.609243 9.551312 5.750879 45 H 2.612807 3.914441 3.434927 7.858004 4.297281 46 H 2.746572 4.795210 4.156708 8.493217 5.033264 47 H 2.700370 4.527175 4.398445 9.380486 5.562873 48 H 3.426834 5.714367 5.382134 10.168186 6.486116 21 22 23 24 25 21 C 0.000000 22 C 1.381180 0.000000 23 C 2.405168 1.397832 0.000000 24 C 2.778975 2.417161 1.396737 0.000000 25 C 2.406679 2.780411 2.406079 1.382420 0.000000 26 C 8.006699 9.053856 9.029214 7.937299 6.724728 27 C 8.714698 9.636458 9.416538 8.208774 7.112259 28 C 10.091512 11.018837 10.782787 9.556955 8.479069 29 C 10.813069 11.837561 11.731434 10.566328 9.411114 30 C 10.258597 11.376302 11.430806 10.364288 9.128804 31 C 8.899520 10.035837 10.144033 9.126380 7.864646 32 H 8.766106 9.322667 9.097339 8.272063 7.647427 33 H 8.957902 10.007923 10.220190 9.410107 8.289090 34 H 5.171715 6.047451 5.879174 4.757131 3.587648 35 H 6.790254 8.055120 8.380815 7.520656 6.149053 36 H 2.920069 4.238682 5.259862 5.269688 4.275319 37 H 1.081306 2.128756 3.380930 3.860036 3.390233 38 H 2.142261 1.080349 2.148082 3.394224 3.860712 39 H 3.859348 3.394560 2.147286 1.080394 2.142607 40 H 3.382838 3.860291 3.387276 2.139827 1.079927 41 H 8.304956 9.114519 8.760872 7.496386 6.497416 42 H 11.888721 12.904858 12.773592 11.589085 10.452583 43 H 10.959261 12.127273 12.268050 11.252514 9.987197 44 H 6.678166 7.855404 8.218839 7.485693 6.241897 45 H 5.251048 6.310011 6.565223 5.828850 4.666027 46 H 6.391900 7.365835 7.232141 6.067586 4.845466 47 H 6.770474 7.910538 8.043782 7.063422 5.760809 48 H 7.795553 8.883993 8.868289 7.746316 6.474327 26 27 28 29 30 26 C 0.000000 27 C 1.390664 0.000000 28 C 2.398943 1.382764 0.000000 29 C 2.815019 2.423806 1.382608 0.000000 30 C 2.436446 2.783111 2.378404 1.387519 0.000000 31 C 1.389480 2.373335 2.712951 2.384854 1.379956 32 H 5.219430 5.217132 5.837639 6.421941 6.417168 33 H 3.299226 4.156400 4.572261 4.309973 3.475391 34 H 3.183460 3.589376 4.971600 5.853336 5.616082 35 H 2.703260 3.936470 4.873814 4.939442 4.025407 36 H 7.237600 8.269598 9.538258 9.933424 9.099128 37 H 8.289449 9.135527 10.493361 11.097837 10.419888 38 H 10.022259 10.652002 12.034689 12.820148 12.310107 39 H 8.176343 8.266989 9.568677 10.673263 10.610483 40 H 5.921190 6.188506 7.535921 8.523336 8.337728 41 H 2.139495 1.078133 2.143341 3.396528 3.861141 42 H 3.894345 3.393712 2.137983 1.079630 2.159452 43 H 3.399040 3.862465 3.373379 2.160344 1.079988 44 H 2.875944 4.168920 5.145481 5.204479 4.236008 45 H 3.446107 4.434947 5.672216 6.126180 5.453375 46 H 3.356306 3.618525 4.725305 5.487484 5.321748 47 H 4.000027 4.623067 5.535636 5.919254 5.450392 48 H 2.665086 3.048670 3.806906 4.220540 3.951889 31 32 33 34 35 31 C 0.000000 32 H 5.842123 0.000000 33 H 2.878296 4.148056 0.000000 34 H 4.418742 5.252742 5.157606 0.000000 35 H 2.790405 7.032585 4.431222 3.528517 0.000000 36 H 7.750783 9.266480 8.091244 5.310273 5.194014 37 H 9.043723 9.166734 9.002304 5.702502 6.803398 38 H 10.955834 10.101326 10.795715 7.067844 8.924596 39 H 9.443379 8.329684 9.800554 5.026573 8.055930 40 H 7.130516 7.186745 7.784866 2.795290 5.600185 41 H 3.357003 5.088462 4.841652 3.146034 4.416535 42 H 3.376698 7.120427 5.082150 6.901687 5.937989 43 H 2.127786 7.110731 3.742391 6.533513 4.513820 44 H 2.948532 5.147036 2.581344 3.520647 2.464772 45 H 4.132120 4.646137 3.732582 2.361667 3.245215 46 H 4.347302 7.416284 6.336627 2.607560 3.053038 47 H 4.501504 8.586332 6.694027 3.903129 2.518126 48 H 3.199049 7.636273 5.732990 3.698804 2.478150 36 37 38 39 40 36 H 0.000000 37 H 2.297371 0.000000 38 H 4.700375 2.456143 0.000000 39 H 6.281158 4.940365 4.283832 0.000000 40 H 4.740881 4.280260 4.940610 2.472530 0.000000 41 H 8.198255 8.838683 10.154458 7.450194 5.522791 42 H 10.988259 12.176596 13.891949 11.658013 9.545169 43 H 9.585834 11.034258 13.026332 11.553291 9.242529 44 H 5.546504 6.652822 8.645530 8.045904 5.849963 45 H 4.818042 5.401804 7.141717 6.379293 4.346314 46 H 5.810585 6.836194 8.392693 6.285786 3.954072 47 H 5.427143 6.972847 8.846447 7.466279 5.083321 48 H 6.716956 8.086134 9.876550 7.999969 5.623745 41 42 43 44 45 41 H 0.000000 42 H 4.275467 0.000000 43 H 4.940524 2.521893 0.000000 44 H 4.625692 6.213692 4.689059 0.000000 45 H 4.473086 7.183175 6.118053 1.769813 0.000000 46 H 3.387541 6.440669 6.183782 4.647800 4.310917 47 H 4.740056 6.824417 6.074751 4.784604 4.893233 48 H 3.333133 5.111182 4.706224 4.428260 4.766288 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766837 1.768455 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704346 0.0655749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3098447570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2700421643 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000178 -0.000012 0.000005 Rot= 1.000000 0.000000 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000721 -0.000003798 -0.000002900 2 9 0.000002642 -0.000002781 -0.000005731 3 9 0.000003783 0.000001232 0.000000238 4 8 -0.000000989 -0.000001338 0.000004801 5 7 -0.000006450 -0.000005308 0.000002277 6 7 0.000001086 -0.000005449 -0.000002749 7 7 0.000007418 -0.000008325 0.000007420 8 7 -0.000004452 -0.000002705 0.000000804 9 7 0.000000334 0.000000322 0.000000983 10 6 -0.000002646 0.000016184 0.000000245 11 6 -0.000001197 0.000004799 -0.000003535 12 6 -0.000001658 -0.000002827 -0.000001252 13 6 0.000008721 0.000008694 0.000001185 14 6 -0.000000620 -0.000009494 0.000000814 15 6 0.000003642 0.000001124 0.000003223 16 6 0.000005002 -0.000001042 0.000003875 17 6 0.000005925 -0.000003841 0.000000641 18 6 -0.000002769 0.000003442 -0.000004674 19 6 -0.000001508 -0.000001264 0.000002788 20 6 0.000001854 -0.000000904 -0.000001563 21 6 -0.000002029 0.000002065 -0.000007819 22 6 -0.000004266 -0.000000748 0.000001341 23 6 0.000001269 -0.000000426 -0.000001734 24 6 -0.000002403 0.000003458 -0.000006707 25 6 -0.000003349 -0.000001375 0.000002787 26 6 -0.000003854 0.000002596 -0.000000838 27 6 0.000002551 0.000001610 0.000000862 28 6 0.000003838 -0.000002306 0.000000630 29 6 -0.000002462 0.000003629 0.000000966 30 6 0.000001851 -0.000000518 0.000001846 31 6 -0.000001462 0.000004721 0.000003087 32 1 -0.000006079 -0.000000244 0.000002469 33 1 -0.000004394 -0.000000037 -0.000000150 34 1 0.000001179 0.000001566 -0.000003407 35 1 -0.000004299 0.000001770 -0.000002509 36 1 -0.000001824 -0.000001616 -0.000001170 37 1 -0.000002447 -0.000002019 0.000000173 38 1 -0.000002701 -0.000000584 0.000003299 39 1 0.000000631 0.000000175 0.000001274 40 1 0.000000424 0.000001209 0.000002199 41 1 0.000003031 -0.000000731 0.000001586 42 1 0.000002389 0.000000882 -0.000001358 43 1 0.000000813 0.000000292 -0.000000584 44 1 -0.000000388 0.000000082 -0.000000177 45 1 0.000000005 -0.000001436 0.000001992 46 1 0.000000905 0.000000229 -0.000000613 47 1 0.000001150 -0.000000096 -0.000001588 48 1 0.000003080 0.000001132 -0.000002744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016184 RMS 0.000003402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009922 RMS 0.000001966 Search for a local minimum. Step number 186 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 DE= 2.69D-09 DEPred=-6.83D-11 R=-3.94D+01 Trust test=-3.94D+01 RLast= 8.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00027 0.00075 0.00190 0.00284 0.00397 Eigenvalues --- 0.00518 0.00679 0.00777 0.01042 0.01249 Eigenvalues --- 0.01359 0.01602 0.01631 0.01702 0.01810 Eigenvalues --- 0.01928 0.01996 0.02042 0.02103 0.02128 Eigenvalues --- 0.02144 0.02163 0.02204 0.02227 0.02260 Eigenvalues --- 0.02284 0.02304 0.02338 0.02458 0.02499 Eigenvalues --- 0.02765 0.02888 0.03703 0.04102 0.04115 Eigenvalues --- 0.04421 0.04534 0.04985 0.05180 0.05292 Eigenvalues --- 0.05462 0.05480 0.05614 0.06046 0.06253 Eigenvalues --- 0.06726 0.07717 0.08275 0.08626 0.10705 Eigenvalues --- 0.11589 0.12446 0.12606 0.13052 0.13848 Eigenvalues --- 0.14145 0.14403 0.14426 0.14932 0.15157 Eigenvalues --- 0.15416 0.15531 0.15845 0.15931 0.16389 Eigenvalues --- 0.17248 0.17505 0.18287 0.18575 0.19334 Eigenvalues --- 0.20020 0.20441 0.21584 0.21738 0.22107 Eigenvalues --- 0.22221 0.22445 0.23087 0.23184 0.23429 Eigenvalues --- 0.24076 0.24570 0.24970 0.25906 0.26553 Eigenvalues --- 0.27434 0.29109 0.29331 0.29827 0.30740 Eigenvalues --- 0.30904 0.31323 0.32714 0.33868 0.35370 Eigenvalues --- 0.36465 0.37126 0.37562 0.38045 0.40232 Eigenvalues --- 0.40347 0.41419 0.43037 0.43507 0.43709 Eigenvalues --- 0.44628 0.45246 0.45688 0.46126 0.46480 Eigenvalues --- 0.47167 0.47600 0.47724 0.48300 0.48580 Eigenvalues --- 0.48996 0.49420 0.49754 0.50388 0.50801 Eigenvalues --- 0.51530 0.52556 0.53310 0.54186 0.56583 Eigenvalues --- 0.58281 0.59493 0.60093 0.60633 0.61617 Eigenvalues --- 0.62287 0.62787 0.63756 0.64782 0.66551 Eigenvalues --- 0.71861 0.75149 1.29880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.15897019D-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=T Rises=F RFO-DIIS coefs: 0.02020 0.98424 -0.00444 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009526 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00001 0.00000 -0.00001 3.27788 R2 3.23834 -0.00000 0.00000 -0.00000 0.00000 3.23835 R3 2.56662 -0.00001 -0.00002 0.00000 -0.00001 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83138 -0.00000 -0.00001 0.00000 -0.00001 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54391 0.00000 0.00001 0.00000 0.00001 2.54392 R9 2.71739 -0.00000 -0.00001 -0.00000 -0.00001 2.71738 R10 2.49111 0.00000 0.00001 0.00000 0.00001 2.49112 R11 2.56336 -0.00001 -0.00003 -0.00000 -0.00003 2.56333 R12 2.48331 0.00000 0.00001 0.00000 0.00001 2.48332 R13 2.45688 -0.00001 -0.00001 -0.00000 -0.00001 2.45687 R14 2.60015 -0.00001 -0.00001 -0.00000 -0.00001 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 0.00000 2.18950 R16 2.03511 -0.00000 -0.00001 0.00000 -0.00001 2.03510 R17 2.03633 0.00000 0.00001 0.00000 0.00001 2.03633 R18 2.92368 -0.00001 -0.00003 -0.00000 -0.00003 2.92365 R19 2.05484 -0.00000 -0.00000 0.00000 -0.00000 2.05484 R20 2.05563 0.00000 0.00001 0.00000 0.00001 2.05564 R21 2.95112 0.00000 0.00003 -0.00000 0.00003 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88940 -0.00000 -0.00002 -0.00000 -0.00002 2.88938 R24 2.83258 -0.00000 -0.00000 0.00000 -0.00000 2.83258 R25 2.06072 0.00001 0.00002 0.00000 0.00002 2.06074 R26 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05703 0.00000 0.00001 0.00000 0.00001 2.05704 R29 2.58323 -0.00001 -0.00001 0.00000 -0.00001 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77041 -0.00001 -0.00001 -0.00000 -0.00001 2.77040 R32 2.69878 0.00000 0.00001 -0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00001 -0.00000 -0.00001 2.64111 R34 2.64015 -0.00001 -0.00001 -0.00000 -0.00001 2.64014 R35 2.61005 0.00000 0.00001 -0.00000 0.00001 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64152 0.00000 0.00001 -0.00000 0.00001 2.64153 R38 2.04156 0.00000 0.00001 0.00000 0.00001 2.04157 R39 2.63945 0.00000 0.00001 -0.00000 0.00001 2.63946 R40 2.61239 -0.00000 -0.00001 0.00000 -0.00001 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04077 -0.00000 -0.00001 0.00000 -0.00000 2.04076 R43 2.62797 0.00000 0.00001 0.00000 0.00001 2.62798 R44 2.62574 0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00001 0.00000 0.00001 2.03738 R47 2.61275 0.00000 0.00001 -0.00000 0.00001 2.61276 R48 2.62203 0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00001 0.00000 0.00001 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11968 -0.00000 -0.00001 0.00000 -0.00001 2.11967 A5 2.24490 0.00000 0.00001 -0.00000 0.00001 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78367 0.00000 0.00001 -0.00000 0.00001 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11953 -0.00000 -0.00002 -0.00000 -0.00002 2.11951 A11 2.14761 0.00000 0.00002 0.00000 0.00002 2.14763 A12 1.92817 -0.00000 -0.00001 0.00000 -0.00001 1.92816 A13 2.13674 -0.00000 -0.00001 -0.00000 -0.00001 2.13674 A14 2.21823 0.00000 0.00002 0.00000 0.00002 2.21824 A15 1.97406 -0.00000 -0.00001 -0.00000 -0.00001 1.97405 A16 1.88672 0.00000 -0.00001 -0.00000 -0.00001 1.88671 A17 1.87851 0.00000 -0.00000 -0.00000 -0.00000 1.87851 A18 1.92568 0.00000 0.00001 -0.00000 0.00001 1.92569 A19 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89644 A20 1.90079 -0.00000 0.00001 0.00000 0.00001 1.90079 A21 1.92038 0.00000 0.00000 0.00001 0.00001 1.92039 A22 1.92720 -0.00000 -0.00002 -0.00000 -0.00002 1.92718 A23 1.86251 -0.00000 0.00000 -0.00000 0.00000 1.86251 A24 1.90328 -0.00000 -0.00001 0.00000 -0.00001 1.90328 A25 1.93789 0.00000 0.00002 -0.00000 0.00002 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 0.00000 1.91249 A27 1.93823 -0.00000 -0.00001 -0.00000 -0.00001 1.93822 A28 1.91928 -0.00000 -0.00001 0.00000 -0.00001 1.91928 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91684 0.00000 0.00001 -0.00000 0.00000 1.91685 A31 1.91402 -0.00000 0.00001 -0.00000 0.00000 1.91403 A32 1.89513 -0.00000 0.00001 -0.00000 0.00001 1.89514 A33 1.91372 0.00000 0.00001 -0.00000 0.00001 1.91373 A34 1.93113 -0.00000 -0.00000 0.00000 -0.00000 1.93112 A35 1.92709 -0.00000 -0.00001 -0.00000 -0.00001 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89442 0.00000 -0.00001 0.00000 -0.00001 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 0.00000 1.89587 A39 1.98504 0.00000 -0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00001 -0.00000 0.00000 2.14216 A41 2.15598 -0.00000 -0.00001 0.00000 -0.00000 2.15598 A42 1.92917 -0.00000 -0.00001 -0.00000 -0.00001 1.92916 A43 2.11099 0.00000 -0.00001 0.00000 -0.00000 2.11098 A44 2.24268 0.00000 0.00001 0.00000 0.00001 2.24270 A45 1.99027 0.00000 0.00001 0.00000 0.00001 1.99028 A46 2.08533 -0.00000 -0.00000 -0.00000 -0.00000 2.08532 A47 2.20753 -0.00000 -0.00001 -0.00000 -0.00001 2.20752 A48 2.11673 -0.00000 -0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 0.00000 2.10858 A52 2.09495 0.00000 0.00001 0.00000 0.00001 2.09496 A53 2.07948 -0.00000 -0.00001 -0.00000 -0.00001 2.07946 A54 2.09218 -0.00000 -0.00001 -0.00000 -0.00001 2.09217 A55 2.10305 0.00000 0.00000 -0.00000 0.00000 2.10305 A56 2.08792 0.00000 0.00001 0.00000 0.00001 2.08792 A57 2.09469 0.00000 0.00000 -0.00000 0.00000 2.09470 A58 2.09839 0.00000 -0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 -0.00000 -0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 -0.00001 0.00000 -0.00001 2.08816 A62 2.10171 0.00000 0.00001 -0.00000 0.00001 2.10172 A63 2.10709 0.00000 0.00000 -0.00000 0.00000 2.10709 A64 2.07834 -0.00000 -0.00000 0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 -0.00000 -0.00000 -0.00000 2.09773 A66 2.10062 -0.00001 -0.00002 -0.00000 -0.00002 2.10060 A67 2.13657 0.00001 0.00001 0.00000 0.00002 2.13658 A68 2.04600 0.00000 0.00001 -0.00000 0.00000 2.04600 A69 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 0.00000 2.07184 A73 2.07432 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-0.00000 0.00668 D25 3.13851 -0.00000 -0.00001 0.00001 -0.00001 3.13851 D26 -0.00519 -0.00000 -0.00003 0.00000 -0.00002 -0.00521 D27 -3.14124 -0.00000 -0.00003 0.00002 -0.00001 -3.14125 D28 0.01031 0.00000 0.00001 0.00000 0.00001 0.01033 D29 3.14082 -0.00000 -0.00001 0.00000 -0.00001 3.14081 D30 1.20649 0.00000 0.00006 0.00000 0.00006 1.20656 D31 -2.96048 -0.00000 0.00004 0.00000 0.00004 -2.96044 D32 -0.85149 0.00000 0.00004 0.00000 0.00005 -0.85145 D33 -2.96099 0.00000 0.00005 0.00000 0.00006 -2.96093 D34 -0.84477 -0.00000 0.00003 0.00000 0.00003 -0.84474 D35 1.26422 0.00000 0.00004 -0.00000 0.00004 1.26425 D36 -0.87826 0.00000 0.00007 0.00000 0.00007 -0.87818 D37 1.23796 -0.00000 0.00004 0.00000 0.00005 1.23801 D38 -2.93624 0.00000 0.00005 0.00000 0.00005 -2.93618 D39 -0.96039 -0.00000 0.00003 -0.00001 0.00003 -0.96036 D40 1.16492 0.00000 0.00003 -0.00001 0.00002 1.16494 D41 -3.05621 0.00000 0.00003 -0.00001 0.00003 -3.05618 D42 -3.07244 0.00000 0.00005 -0.00001 0.00003 -3.07240 D43 -0.94713 0.00000 0.00004 -0.00001 0.00003 -0.94710 D44 1.11493 0.00000 0.00004 -0.00001 0.00003 1.11496 D45 1.08629 -0.00000 0.00003 -0.00001 0.00002 1.08630 D46 -3.07159 -0.00000 0.00002 -0.00001 0.00001 -3.07158 D47 -1.00954 -0.00000 0.00003 -0.00001 0.00002 -1.00952 D48 0.06405 0.00000 0.00005 -0.00002 0.00003 0.06408 D49 -3.07971 0.00000 0.00004 -0.00002 0.00002 -3.07969 D50 2.15684 0.00000 0.00006 -0.00001 0.00005 2.15689 D51 -0.98692 0.00000 0.00005 -0.00001 0.00004 -0.98688 D52 -2.02279 0.00000 0.00006 -0.00001 0.00005 -2.02274 D53 1.11663 0.00000 0.00005 -0.00002 0.00004 1.11667 D54 1.01097 -0.00000 0.00020 0.00002 0.00022 1.01119 D55 3.10816 0.00000 0.00021 0.00002 0.00023 3.10839 D56 -1.07555 0.00000 0.00021 0.00002 0.00023 -1.07532 D57 -1.11576 0.00000 0.00022 0.00001 0.00023 -1.11553 D58 0.98143 0.00000 0.00023 0.00001 0.00024 0.98167 D59 3.08091 0.00000 0.00023 0.00001 0.00024 3.08115 D60 3.08616 0.00000 0.00020 0.00002 0.00022 3.08637 D61 -1.09984 0.00000 0.00021 0.00002 0.00023 -1.09961 D62 0.99964 0.00000 0.00021 0.00002 0.00022 0.99986 D63 2.30282 0.00000 -0.00007 0.00006 -0.00002 2.30280 D64 -0.84481 0.00000 -0.00007 0.00004 -0.00003 -0.84484 D65 -1.84237 -0.00000 -0.00009 0.00006 -0.00003 -1.84241 D66 1.29319 -0.00000 -0.00009 0.00004 -0.00005 1.29314 D67 0.25044 0.00000 -0.00007 0.00005 -0.00002 0.25042 D68 -2.89718 -0.00000 -0.00007 0.00003 -0.00004 -2.89722 D69 -0.01062 0.00000 0.00001 -0.00000 0.00000 -0.01062 D70 -3.14021 0.00000 0.00003 -0.00000 0.00003 -3.14018 D71 3.10262 -0.00000 0.00000 0.00001 0.00001 3.10263 D72 -0.02697 0.00000 0.00003 0.00000 0.00003 -0.02693 D73 2.87998 0.00000 0.00012 0.00001 0.00013 2.88011 D74 -0.26220 0.00000 0.00010 0.00000 0.00010 -0.26210 D75 -0.27420 0.00000 0.00009 0.00001 0.00010 -0.27410 D76 2.86680 -0.00000 0.00007 0.00000 0.00007 2.86688 D77 3.13008 -0.00000 -0.00003 0.00000 -0.00003 3.13005 D78 -0.03216 0.00000 0.00000 0.00000 0.00001 -0.03216 D79 -0.01093 -0.00000 -0.00000 0.00001 0.00000 -0.01093 D80 3.11001 0.00000 0.00003 0.00001 0.00003 3.11004 D81 -3.13322 0.00000 0.00001 -0.00000 0.00001 -3.13320 D82 0.00070 0.00000 0.00004 0.00000 0.00004 0.00074 D83 0.00780 -0.00000 -0.00001 -0.00001 -0.00001 0.00779 D84 -3.14147 0.00000 0.00002 -0.00000 0.00001 -3.14145 D85 0.00615 0.00000 0.00001 -0.00000 0.00001 0.00615 D86 3.13793 0.00000 0.00000 -0.00000 0.00000 3.13793 D87 -3.11498 -0.00000 -0.00002 -0.00000 -0.00002 -3.11500 D88 0.01681 -0.00000 -0.00003 -0.00000 -0.00003 0.01678 D89 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D90 0.00188 -0.00000 -0.00000 -0.00000 -0.00001 0.00188 D91 0.00900 0.00000 0.00000 -0.00000 0.00000 0.00900 D92 -3.12999 0.00000 0.00000 -0.00000 -0.00000 -3.12999 D93 3.13924 -0.00000 -0.00001 0.00000 -0.00001 3.13923 D94 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D95 -0.00497 -0.00000 -0.00001 0.00000 -0.00001 -0.00497 D96 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D97 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D98 -3.13377 -0.00000 -0.00001 -0.00000 -0.00001 -3.13378 D99 3.13925 0.00000 0.00000 0.00000 0.00001 3.13926 D100 0.00542 -0.00000 -0.00002 0.00000 -0.00002 0.00540 D101 3.13459 -0.00000 -0.00003 -0.00000 -0.00003 3.13456 D102 -0.01706 0.00000 -0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00494 -0.00000 -0.00002 0.00000 -0.00002 -0.00496 D104 3.12659 0.00000 0.00001 0.00000 0.00001 3.12660 D105 0.03262 -0.00000 -0.00004 0.00001 -0.00003 0.03259 D106 -3.13463 0.00000 0.00001 -0.00000 0.00001 -3.13462 D107 -3.11107 -0.00000 -0.00005 0.00000 -0.00004 -3.11112 D108 0.00486 0.00000 0.00000 -0.00000 0.00000 0.00486 D109 -3.13948 0.00000 0.00002 0.00000 0.00002 -3.13947 D110 -0.00049 0.00000 0.00003 -0.00000 0.00002 -0.00047 D111 0.01228 -0.00000 -0.00001 0.00000 -0.00001 0.01227 D112 -3.13192 -0.00000 -0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13797 0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00495 0.00000 0.00001 0.00000 0.00001 -0.00493 D115 0.00622 -0.00000 -0.00001 0.00000 -0.00001 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13926 D117 -0.00626 -0.00000 -0.00001 -0.00000 -0.00001 -0.00627 D118 3.12992 0.00000 0.00001 -0.00000 0.00001 3.12993 D119 -3.13915 -0.00000 -0.00002 -0.00000 -0.00002 -3.13917 D120 -0.00296 0.00000 -0.00000 -0.00000 -0.00001 -0.00296 D121 3.11703 0.00000 0.00006 -0.00000 0.00006 3.11708 D122 0.00081 0.00000 0.00001 0.00000 0.00001 0.00082 D123 -0.01929 0.00000 0.00004 -0.00000 0.00004 -0.01926 D124 -3.13551 -0.00000 -0.00001 0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000507 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-2.815975D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905011 8.064222 6.675675 2 9 0 -1.752098 11.004190 3.035843 3 9 0 2.296330 9.258800 -0.100018 4 8 0 1.182289 8.323100 4.443770 5 7 0 1.088881 11.261552 5.002156 6 7 0 2.345391 11.047023 5.440339 7 7 0 2.230198 12.965963 4.247746 8 7 0 -0.469175 7.321280 6.504818 9 7 0 3.560787 4.031881 12.060177 10 6 0 2.985835 12.095752 4.963086 11 6 0 1.043383 12.403343 4.290500 12 6 0 0.041212 10.303153 5.229386 13 6 0 0.060700 9.131450 4.219264 14 6 0 -1.251247 8.299398 4.378412 15 6 0 -1.236384 7.070996 3.468124 16 6 0 -1.416650 7.872529 5.805730 17 6 0 -2.172780 7.350887 8.051036 18 6 0 -0.872592 7.022484 7.785896 19 6 0 2.813059 4.542594 11.337330 20 6 0 0.073903 6.393677 8.712179 21 6 0 -0.174367 6.353302 10.086971 22 6 0 0.717539 5.746426 10.949451 23 6 0 1.888259 5.170121 10.448215 24 6 0 2.150206 5.213605 9.076946 25 6 0 1.249508 5.820112 8.221398 26 6 0 0.169079 9.642186 2.794999 27 6 0 1.207099 9.217009 1.972990 28 6 0 1.289295 9.684024 0.674077 29 6 0 0.369480 10.570367 0.144972 30 6 0 -0.666699 11.007032 0.957905 31 6 0 -0.744673 10.537895 2.253324 32 1 0 4.037255 12.242206 5.144310 33 1 0 0.133777 12.770098 3.844085 34 1 0 1.064421 7.914950 5.314812 35 1 0 -2.087824 8.945226 4.109653 36 1 0 -2.732595 7.191796 8.956059 37 1 0 -1.064074 6.817139 10.490088 38 1 0 0.522150 5.721128 12.011688 39 1 0 3.056770 4.769717 8.691771 40 1 0 1.444455 5.849712 7.159628 41 1 0 1.945727 8.532860 2.358667 42 1 0 0.472464 10.911524 -0.874152 43 1 0 -1.409218 11.707114 0.604453 44 1 0 -0.910987 10.826177 5.183060 45 1 0 0.174139 9.901070 6.231365 46 1 0 -0.369885 6.455000 3.699083 47 1 0 -2.138652 6.478031 3.608770 48 1 0 -1.178039 7.372908 2.423920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818816 0.000000 3 F 8.625020 5.410155 0.000000 4 O 4.664166 4.216767 4.771019 0.000000 5 N 5.382820 3.464647 5.612586 2.992494 0.000000 6 N 6.163593 4.751089 5.822001 3.125014 1.347903 7 N 7.502818 4.601733 5.714060 4.763687 2.185580 8 N 2.552342 5.219531 7.417941 2.824695 4.495695 9 N 9.330551 12.580876 13.296235 9.059883 10.401640 10 C 7.340863 5.230085 5.844548 4.213712 2.072644 11 C 6.332996 3.368458 5.543886 4.085483 1.346184 12 C 3.973008 2.918739 5.880372 2.416580 1.437975 13 C 3.996044 2.862495 4.865229 1.400641 2.491468 14 C 2.840363 3.060921 5.793279 2.434529 3.826174 15 C 3.749560 3.990343 5.477059 2.893031 5.031984 16 C 1.734580 4.194293 7.112371 2.968575 4.290558 17 C 1.713659 6.218983 9.489612 5.021360 5.935267 18 C 2.539397 6.260233 8.788106 4.133273 5.437488 19 C 8.174914 11.467674 12.382347 8.029496 9.394232 20 C 3.976431 7.537367 9.529057 4.813576 6.204084 21 C 4.692612 8.592927 10.877546 6.129139 7.179279 22 C 6.063020 9.816739 11.701286 7.012783 8.119410 23 C 6.751542 10.110974 11.320292 6.818580 8.209999 24 C 6.280712 9.233297 10.030036 5.663228 7.369395 25 C 4.968433 7.923022 9.064567 4.532102 6.324444 26 C 5.196118 2.367274 3.612935 2.342013 2.887893 27 C 6.352449 3.616700 2.342121 2.627630 3.656498 28 C 7.499010 4.070731 1.339461 4.009258 4.610968 29 C 7.723544 3.611985 2.343711 4.918387 4.958580 30 C 6.809043 2.344339 3.599314 4.772159 4.416199 31 C 5.508476 1.358188 4.052406 3.662861 3.382555 32 H 8.245949 6.284498 6.279689 4.899079 3.110434 33 H 6.276735 2.707067 5.706295 4.608123 2.128161 34 H 4.198883 4.761289 5.713485 0.969120 3.361264 35 H 2.833448 2.346297 6.086087 3.345492 4.031548 36 H 2.447653 7.109478 10.562912 6.080043 6.841048 37 H 4.415203 8.577327 11.375603 6.623596 7.382778 38 H 6.760811 10.660616 12.741909 8.029908 8.952710 39 H 7.103608 9.694503 9.900792 5.846856 7.722031 40 H 4.904704 7.334316 8.065359 3.682698 5.836876 41 H 6.510441 4.498883 2.587478 2.230356 3.894609 42 H 8.747248 4.499481 2.580168 5.956852 5.918909 43 H 7.236560 2.554081 4.496844 5.736533 5.077285 44 H 3.719197 2.312941 6.376085 3.345706 2.054689 45 H 3.612837 3.890838 6.708398 2.588794 2.049052 46 H 4.228068 4.800576 5.422468 2.540394 5.189310 47 H 3.536836 4.578623 6.415360 3.889750 5.936376 48 H 4.640880 3.726956 4.690212 3.248663 5.187271 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789161 6.651574 0.000000 9 N 9.721711 11.942461 7.610700 0.000000 10 C 1.318245 1.356454 6.091767 10.757569 0.000000 11 C 2.203850 1.314115 5.746164 11.695579 2.078486 12 C 2.430449 3.584108 3.283107 9.918467 3.457620 13 C 3.221841 4.405795 2.963315 9.986797 4.230458 14 C 4.648971 5.823603 2.467783 10.018827 5.719004 15 C 5.703291 6.882996 3.142095 10.299148 6.731286 16 C 4.935978 6.455222 1.300119 8.868121 6.158534 17 C 6.394609 8.085809 2.300855 7.743565 7.659013 18 C 5.661623 7.580947 1.375931 6.846023 6.970923 19 C 8.792088 11.025201 6.468951 1.158634 9.884888 20 C 6.125212 8.232601 2.455163 5.380104 7.419481 21 C 7.069045 9.143619 3.722326 4.820157 8.319664 22 C 7.816428 9.966078 4.862429 3.501062 9.016411 23 C 7.734712 9.966839 5.073003 2.586767 8.902565 24 C 6.876902 9.133818 4.233119 3.505121 8.061394 25 C 6.021283 8.234977 2.855526 4.824521 7.281146 26 C 3.702394 4.172071 4.422299 11.350010 4.319109 27 C 4.082544 4.502877 5.190486 11.583468 4.515721 28 C 5.068565 4.942422 6.532406 12.913159 5.204832 29 C 5.672066 5.102343 7.190797 13.960959 5.690900 30 C 5.400602 4.801300 6.662735 13.776241 5.528816 31 C 4.468195 4.327019 5.338325 12.531543 4.866870 32 H 2.092486 2.143153 6.809876 10.745496 1.076928 33 H 3.226182 2.143896 6.093659 12.474174 3.137060 34 H 3.386226 5.292485 2.029895 8.173740 4.614613 35 H 5.083470 5.901754 3.315726 10.920558 6.032924 36 H 7.280728 8.952013 3.338925 7.695925 8.526023 37 H 7.417300 9.360934 4.060842 5.622471 8.649466 38 H 8.652860 10.755643 5.819693 3.476955 9.817757 39 H 7.105101 9.360077 4.870885 3.484910 8.220640 40 H 5.547944 7.729002 2.501253 5.639038 6.798063 41 H 3.997180 4.827209 4.948762 10.816031 4.534206 42 H 6.587792 5.791734 8.259887 14.972110 6.464733 43 H 6.157808 5.301286 7.411716 14.657550 6.202033 44 H 3.273982 3.914146 3.771810 10.651477 4.104319 45 H 2.579392 4.189951 2.672817 8.938222 3.785603 46 H 5.611718 7.032362 2.938103 9.551418 6.684060 47 H 6.658602 7.847828 3.447508 10.483011 7.723557 48 H 5.917133 6.798874 4.142328 11.246172 6.788996 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702703 2.531726 1.561679 0.000000 15 C 5.857266 3.896297 2.547961 1.528992 0.000000 16 C 5.373635 2.892312 2.506854 1.498937 2.477772 17 C 7.071962 4.645357 4.779258 3.903468 4.685964 18 C 6.696447 4.258354 4.247309 3.658529 4.333342 19 C 10.704248 8.841615 8.905051 8.891496 9.204086 20 C 7.523777 5.235926 5.261355 4.916232 5.447544 21 C 8.466698 6.264498 6.496410 6.126549 6.741818 22 C 9.421377 7.344408 7.562092 7.319312 7.844906 23 C 9.536811 7.549555 7.604730 7.516074 7.880253 24 C 8.707896 6.719753 6.581232 6.570253 6.810124 25 C 7.670292 5.523566 5.328724 5.212407 5.507993 26 C 3.259589 2.525761 1.516947 2.515472 3.006566 27 C 3.943397 3.625343 2.523351 3.559709 3.579302 28 C 4.531411 4.763599 3.792511 4.700388 4.584067 29 C 4.582505 5.102002 4.331938 5.070116 5.086033 30 C 3.997532 4.386585 3.831891 4.401459 4.702990 31 C 3.290460 3.087015 2.547869 3.127856 3.706333 32 H 3.117406 4.442468 5.132787 6.640826 7.573788 33 H 1.077581 2.830803 3.658670 4.710728 5.873538 34 H 4.603838 2.599571 1.920300 2.527244 3.068585 35 H 4.668590 2.762346 2.159363 1.090498 2.156212 36 H 7.948941 5.591301 5.831121 4.937208 5.689523 37 H 8.607086 6.406945 6.778228 6.291638 7.028664 38 H 10.224501 8.199139 8.518515 8.249807 8.826498 39 H 9.038648 7.190315 6.928526 7.044340 7.142376 40 H 7.165391 5.052530 4.618476 4.582896 4.722884 41 H 4.418919 3.873260 2.715412 3.788735 3.673386 42 H 5.406025 6.148924 5.411202 6.114230 6.043606 43 H 4.481845 5.046271 4.675636 5.087264 5.451979 44 H 2.665272 1.087374 2.178343 2.673546 4.141048 45 H 3.283886 1.087797 2.157251 2.833816 4.199333 46 H 6.142466 4.161624 2.760322 2.154088 1.087940 47 H 6.760135 4.691456 3.500069 2.167306 1.088796 48 H 5.807247 4.235983 2.801822 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222529 1.366980 0.000000 19 C 7.718647 6.598850 5.687404 0.000000 20 C 3.585555 2.530009 1.466033 4.221481 0.000000 21 C 4.709601 3.022228 2.496051 3.710361 1.397613 22 C 5.960952 4.396481 3.763631 2.447625 2.416316 23 C 6.306988 5.195598 4.259283 1.428136 2.793348 24 C 5.522065 4.930383 3.751822 2.449278 2.415918 25 C 4.142013 3.752912 2.477635 3.712919 1.397101 26 C 3.835456 6.193567 5.732100 10.294070 6.750918 27 C 4.835450 7.200599 6.552170 10.588678 7.394052 28 C 6.077625 8.476380 7.895285 11.935708 8.770100 29 C 6.520182 8.906963 8.515512 12.945038 9.535678 30 C 5.821421 8.120849 7.908254 12.713384 9.053193 31 C 4.491695 6.768307 6.556206 11.450775 7.717605 32 H 7.019731 8.422504 7.637413 9.956715 7.914742 33 H 5.498915 7.237852 7.041713 11.446358 8.022511 34 H 2.529528 4.276044 3.264165 7.120480 3.851948 35 H 2.116088 4.252486 4.323018 9.779629 5.689175 36 H 3.481333 1.075997 2.203987 6.591131 2.927952 37 H 4.814703 2.731866 2.718728 4.574225 2.152968 38 H 6.848459 5.060190 4.636394 2.663075 3.397058 39 H 6.161831 5.866955 4.619032 2.666451 3.396344 40 H 3.756428 4.016531 2.671388 4.586374 2.141197 41 H 4.860438 7.124761 6.299125 9.863613 6.960384 42 H 7.577933 9.966666 9.588026 13.970037 10.605071 43 H 6.461995 8.660909 8.591092 13.577651 9.806503 44 H 3.060629 4.679215 4.609155 9.551281 5.750804 45 H 2.612806 3.914418 3.434891 7.857992 4.297243 46 H 2.746465 4.795053 4.156536 8.493011 5.033075 47 H 2.700471 4.527335 4.398604 9.380618 5.563030 48 H 3.426835 5.714405 5.382089 10.168010 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006720 9.053885 9.029211 7.937257 6.724685 27 C 8.714697 9.636465 9.416512 8.208708 7.112194 28 C 10.091511 11.018843 10.782757 9.556884 8.479001 29 C 10.813083 11.837581 11.731418 10.566270 9.411060 30 C 10.258628 11.376339 11.430806 10.364246 9.128764 31 C 8.899556 10.035879 10.144041 9.126347 7.864614 32 H 8.766233 9.322839 9.097471 8.272110 7.647437 33 H 8.957894 10.007946 10.220196 9.410070 8.289032 34 H 5.171735 6.047477 5.879168 4.757084 3.587597 35 H 6.790266 8.055136 8.380812 7.520632 6.149030 36 H 2.920028 4.238647 5.259847 5.269687 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390233 38 H 2.142268 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147286 1.080395 2.142609 40 H 3.382828 3.860289 3.387271 2.139819 1.079924 41 H 8.304935 9.114506 8.760827 7.496302 6.497333 42 H 11.888734 12.904878 12.773573 11.589023 10.452526 43 H 10.959303 12.127320 12.268059 11.252480 9.987166 44 H 6.678141 7.855395 8.218796 7.485601 6.241789 45 H 5.251078 6.310047 6.565204 5.828765 4.665927 46 H 6.391689 7.365623 7.231937 6.067399 4.845292 47 H 6.770603 7.910668 8.043919 7.063571 5.760974 48 H 7.795467 8.883881 8.868132 7.746132 6.474173 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398947 1.382764 0.000000 29 C 2.815018 2.423807 1.382612 0.000000 30 C 2.436441 2.783110 2.378408 1.387517 0.000000 31 C 1.389478 2.373340 2.712958 2.384856 1.379956 32 H 5.219401 5.217170 5.837684 6.421915 6.417073 33 H 3.299343 4.156617 4.572530 4.310198 3.475514 34 H 3.183463 3.589357 4.971581 5.853327 5.616083 35 H 2.703272 3.936459 4.873802 4.939446 4.025439 36 H 7.237595 8.269578 9.538241 9.933422 9.099144 37 H 8.289508 9.135565 10.493400 11.097893 10.419963 38 H 10.022310 10.652032 12.034720 12.820194 12.310169 39 H 8.176285 8.266904 9.568584 10.673184 10.610420 40 H 5.921100 6.188395 7.535808 8.523236 8.337643 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894346 3.393713 2.137985 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160343 1.079989 44 H 2.875972 4.168964 5.145550 5.204553 4.236074 45 H 3.446108 4.434941 5.672225 6.126198 5.453397 46 H 3.356487 3.618697 4.725478 5.487679 5.321950 47 H 3.999965 4.622967 5.535490 5.919108 5.450283 48 H 2.664967 3.048431 3.806698 4.220446 3.951902 31 32 33 34 35 31 C 0.000000 32 H 5.842029 0.000000 33 H 2.878355 4.148059 0.000000 34 H 4.418752 5.252804 5.157674 0.000000 35 H 2.790450 7.032579 4.431217 3.528530 0.000000 36 H 7.750798 9.266441 8.091096 5.310269 5.194025 37 H 9.043800 9.166910 9.002329 5.702557 6.803438 38 H 10.955900 10.101549 10.795766 7.067889 8.924625 39 H 9.443328 8.329701 9.800513 5.026510 8.055900 40 H 7.130439 7.186660 7.784758 2.795171 5.600138 41 H 3.357010 5.088569 4.841882 3.145998 4.416507 42 H 3.376703 7.120416 5.082397 6.901677 5.937989 43 H 2.127785 7.110604 3.742457 6.533520 4.513863 44 H 2.948580 5.147012 2.581321 3.520630 2.464777 45 H 4.132139 4.646102 3.732567 2.361640 3.245270 46 H 4.347496 7.416422 6.336811 2.607541 3.053049 47 H 4.501434 8.586350 6.693984 3.903202 2.518039 48 H 3.199071 7.636090 5.733009 3.698607 2.478223 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281167 4.940368 4.283845 0.000000 40 H 4.740897 4.280256 4.940614 2.472531 0.000000 41 H 8.198215 8.838699 10.154467 7.450092 5.522660 42 H 10.988259 12.176653 13.891996 11.657929 9.545068 43 H 9.585862 11.034345 13.026405 11.553235 9.242453 44 H 5.546396 6.652846 8.645552 8.045798 5.849798 45 H 4.818011 5.401900 7.141790 6.379181 4.346133 46 H 5.810427 6.835992 8.392478 6.285624 3.953932 47 H 5.427313 6.972965 8.846569 7.466434 5.083506 48 H 6.717015 8.086095 9.876452 7.999760 5.623569 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521897 0.000000 44 H 4.625723 6.213778 4.689129 0.000000 45 H 4.473065 7.183201 6.118084 1.769821 0.000000 46 H 3.387666 6.440857 6.183984 4.647814 4.310895 47 H 4.739961 6.824250 6.074645 4.784551 4.893282 48 H 3.332816 5.111090 4.706299 4.428232 4.766197 46 47 48 46 H 0.000000 47 H 1.771221 0.000000 48 H 1.766836 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395148 0.0704342 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3112205826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2714180098 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000149 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 -0.000001477 -0.000001762 2 9 0.000000861 -0.000000836 -0.000001027 3 9 0.000002427 0.000001736 0.000001111 4 8 0.000000971 0.000000863 0.000001765 5 7 -0.000001137 0.000001000 0.000000128 6 7 -0.000000492 0.000001081 0.000001502 7 7 -0.000001997 0.000000709 0.000001162 8 7 -0.000000087 -0.000000752 -0.000000366 9 7 -0.000000880 0.000000738 0.000001408 10 6 -0.000000701 0.000000843 0.000002690 11 6 -0.000001636 0.000000590 0.000000756 12 6 -0.000000273 -0.000000352 0.000000331 13 6 0.000000064 -0.000000929 -0.000000045 14 6 0.000000179 0.000000095 -0.000000706 15 6 0.000001839 -0.000001228 -0.000001232 16 6 -0.000000422 -0.000000463 -0.000001689 17 6 -0.000000283 -0.000001519 -0.000001349 18 6 -0.000000257 -0.000000826 -0.000000089 19 6 -0.000001137 -0.000000723 0.000000272 20 6 -0.000000871 -0.000001045 -0.000000599 21 6 -0.000001424 -0.000000774 -0.000000449 22 6 -0.000001824 -0.000000569 -0.000000101 23 6 -0.000000886 0.000000441 0.000000121 24 6 -0.000000273 0.000000340 0.000000195 25 6 0.000000172 0.000000181 0.000000047 26 6 0.000001208 0.000000044 -0.000000493 27 6 0.000001530 0.000000737 0.000001026 28 6 0.000002402 0.000000565 0.000000706 29 6 0.000001362 0.000001121 -0.000000150 30 6 0.000000656 0.000000259 0.000000322 31 6 -0.000000223 0.000001173 0.000000706 32 1 -0.000001567 0.000001723 0.000002343 33 1 -0.000001126 0.000000263 0.000000629 34 1 0.000000094 0.000001026 -0.000001239 35 1 0.000000967 -0.000001373 -0.000000925 36 1 -0.000000933 -0.000001930 -0.000002095 37 1 -0.000001431 -0.000001412 -0.000001050 38 1 -0.000001812 -0.000000911 -0.000000440 39 1 -0.000000127 0.000000805 0.000000940 40 1 0.000000266 0.000000206 0.000000525 41 1 0.000001377 0.000001323 0.000000702 42 1 0.000002097 0.000001134 0.000000367 43 1 0.000001163 -0.000000221 -0.000000475 44 1 -0.000001044 -0.000000409 -0.000000251 45 1 -0.000001292 -0.000000439 -0.000000153 46 1 0.000001429 0.000000226 -0.000000891 47 1 0.000002131 -0.000000684 -0.000001495 48 1 0.000001889 -0.000000351 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002690 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001608 RMS 0.000000260 Search for a local minimum. Step number 187 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 DE= -2.67D-09 DEPred=-2.82D-09 R= 9.48D-01 Trust test= 9.48D-01 RLast= 8.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00164 0.00268 0.00325 0.00485 Eigenvalues --- 0.00603 0.00697 0.01000 0.01154 0.01338 Eigenvalues --- 0.01462 0.01608 0.01654 0.01837 0.01891 Eigenvalues --- 0.01951 0.02033 0.02067 0.02102 0.02128 Eigenvalues --- 0.02153 0.02166 0.02203 0.02214 0.02253 Eigenvalues --- 0.02270 0.02307 0.02349 0.02470 0.02511 Eigenvalues --- 0.02825 0.02914 0.03712 0.04049 0.04133 Eigenvalues --- 0.04434 0.04608 0.05066 0.05152 0.05350 Eigenvalues --- 0.05514 0.05645 0.05770 0.06191 0.06358 Eigenvalues --- 0.07257 0.08044 0.08420 0.08772 0.10529 Eigenvalues --- 0.11757 0.12488 0.13040 0.13361 0.14016 Eigenvalues --- 0.14342 0.14574 0.14820 0.14972 0.15285 Eigenvalues --- 0.15395 0.15661 0.15875 0.16039 0.16092 Eigenvalues --- 0.16987 0.17360 0.18783 0.19272 0.19582 Eigenvalues --- 0.20503 0.21126 0.21389 0.21901 0.22157 Eigenvalues --- 0.22299 0.22481 0.23013 0.23106 0.23776 Eigenvalues --- 0.24183 0.24445 0.24988 0.26019 0.26684 Eigenvalues --- 0.27624 0.28964 0.29134 0.29849 0.30891 Eigenvalues --- 0.31285 0.32027 0.33251 0.34143 0.35735 Eigenvalues --- 0.36566 0.37286 0.37983 0.38379 0.39835 Eigenvalues --- 0.41091 0.41993 0.42448 0.43202 0.43976 Eigenvalues --- 0.44872 0.45225 0.45827 0.45930 0.46777 Eigenvalues --- 0.47139 0.47515 0.47812 0.48293 0.48538 Eigenvalues --- 0.48871 0.49230 0.49744 0.49916 0.50649 Eigenvalues --- 0.51968 0.53049 0.53490 0.54280 0.56853 Eigenvalues --- 0.58073 0.59570 0.59673 0.60107 0.61821 Eigenvalues --- 0.62195 0.62982 0.63714 0.64655 0.66419 Eigenvalues --- 0.71807 0.75209 1.30412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.55477609D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96226 0.03774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 0.00000 2.03510 R17 2.03633 0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 -0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 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-0.00000 3.13901 D97 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13926 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13456 0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 0.00000 0.00000 -0.00000 -0.00000 -0.01707 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 -0.00000 -0.00000 -0.00000 3.12660 D105 0.03259 -0.00000 0.00000 -0.00001 -0.00000 0.03259 D106 -3.13462 -0.00000 -0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 -0.00001 -0.00000 -3.11112 D108 0.00486 0.00000 -0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13926 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 -0.00000 -0.00000 0.00000 0.00000 3.12994 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11708 -0.00000 -0.00000 0.00001 0.00000 3.11709 D122 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D123 -0.01926 -0.00000 -0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.520045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904988 8.064281 6.675684 2 9 0 -1.752096 11.004186 3.035847 3 9 0 2.296324 9.258802 -0.100029 4 8 0 1.182303 8.323111 4.443768 5 7 0 1.088864 11.261553 5.002161 6 7 0 2.345370 11.047041 5.440363 7 7 0 2.230170 12.965977 4.247765 8 7 0 -0.469177 7.321262 6.504807 9 7 0 3.560763 4.031836 12.060171 10 6 0 2.985809 12.095776 4.963120 11 6 0 1.043361 12.403343 4.290504 12 6 0 0.041201 10.303145 5.229381 13 6 0 0.060702 9.131444 4.219257 14 6 0 -1.251237 8.299378 4.378400 15 6 0 -1.236353 7.070968 3.468123 16 6 0 -1.416646 7.872525 5.805721 17 6 0 -2.172756 7.350952 8.051049 18 6 0 -0.872582 7.022506 7.785899 19 6 0 2.813043 4.542556 11.337321 20 6 0 0.073908 6.393687 8.712179 21 6 0 -0.174346 6.353337 10.086975 22 6 0 0.717552 5.746445 10.949452 23 6 0 1.888250 5.170101 10.448209 24 6 0 2.150184 5.213564 9.076937 25 6 0 1.249494 5.820087 8.221393 26 6 0 0.169080 9.642183 2.794993 27 6 0 1.207098 9.217006 1.972982 28 6 0 1.289292 9.684025 0.674069 29 6 0 0.369476 10.570373 0.144969 30 6 0 -0.666701 11.007036 0.957906 31 6 0 -0.744673 10.537897 2.253324 32 1 0 4.037224 12.242243 5.144356 33 1 0 0.133757 12.770091 3.844079 34 1 0 1.064425 7.914945 5.314800 35 1 0 -2.087817 8.945196 4.109628 36 1 0 -2.732564 7.191893 8.956081 37 1 0 -1.064034 6.817205 10.490097 38 1 0 0.522176 5.721165 12.011691 39 1 0 3.056731 4.769646 8.691757 40 1 0 1.444429 5.849669 7.159621 41 1 0 1.945725 8.532855 2.358655 42 1 0 0.472460 10.911535 -0.874152 43 1 0 -1.409218 11.707120 0.604456 44 1 0 -0.911001 10.826163 5.183056 45 1 0 0.174126 9.901057 6.231358 46 1 0 -0.369841 6.454992 3.699083 47 1 0 -2.138607 6.477985 3.608781 48 1 0 -1.178021 7.372870 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818777 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664160 4.216764 4.771022 0.000000 5 N 5.382757 3.464633 5.612603 2.992486 0.000000 6 N 6.163532 4.751080 5.822040 3.125015 1.347904 7 N 7.502750 4.601719 5.714091 4.763680 2.185579 8 N 2.552343 5.219530 7.417945 2.824707 4.495701 9 N 9.330555 12.580881 13.296257 9.059896 10.401663 10 C 7.340798 5.230076 5.844595 4.213711 2.072644 11 C 6.332930 3.368440 5.543901 4.085472 1.346184 12 C 3.972950 2.918727 5.880378 2.416575 1.437975 13 C 3.996021 2.862492 4.865230 1.400641 2.491470 14 C 2.840366 3.060930 5.793273 2.434533 3.826177 15 C 3.749595 3.990371 5.477055 2.893033 5.031988 16 C 1.734580 4.194285 7.112369 2.968581 4.290547 17 C 1.713660 6.218949 9.489607 5.021353 5.935206 18 C 2.539399 6.260217 8.788108 4.133275 5.437461 19 C 8.174918 11.467678 12.382365 8.029507 9.394252 20 C 3.976433 7.537357 9.529063 4.813580 6.204071 21 C 4.692616 8.592910 10.877545 6.129135 7.179249 22 C 6.063023 9.816728 11.701290 7.012783 8.119394 23 C 6.751545 10.110973 11.320306 6.818588 8.210009 24 C 6.280714 9.233302 10.030056 5.663244 7.369422 25 C 4.968434 7.923024 9.064584 4.532118 6.324461 26 C 5.196098 2.367273 3.612935 2.342014 2.887898 27 C 6.352435 3.616700 2.342122 2.627632 3.656512 28 C 7.498996 4.070732 1.339461 4.009260 4.610981 29 C 7.723525 3.611985 2.343712 4.918388 4.958584 30 C 6.809017 2.344339 3.599316 4.772159 4.416195 31 C 5.508448 1.358186 4.052409 3.662861 3.382549 32 H 8.245887 6.284491 6.279748 4.899081 3.110435 33 H 6.276672 2.707047 5.706298 4.608113 2.128161 34 H 4.198874 4.761284 5.713484 0.969119 3.361268 35 H 2.833447 2.346307 6.086071 3.345492 4.031554 36 H 2.447652 7.109435 10.562905 6.080033 6.840974 37 H 4.415208 8.577300 11.375595 6.623585 7.382725 38 H 6.760815 10.660601 12.741909 8.029904 8.952684 39 H 7.103609 9.694515 9.900820 5.846880 7.722077 40 H 4.904705 7.334325 8.065384 3.682728 5.836912 41 H 6.510431 4.498882 2.587479 2.230359 3.894628 42 H 8.747230 4.499481 2.580169 5.956852 5.918912 43 H 7.236533 2.554084 4.496844 5.736533 5.077278 44 H 3.719128 2.312929 6.376091 3.345704 2.054689 45 H 3.612771 3.890825 6.708404 2.588785 2.049054 46 H 4.228113 4.800592 5.422457 2.540389 5.189303 47 H 3.536886 4.578661 6.415359 3.889747 5.936379 48 H 4.640904 3.726992 4.690215 3.248674 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789169 6.651580 0.000000 9 N 9.721735 11.942489 7.610704 0.000000 10 C 1.318244 1.356456 6.091774 10.757594 0.000000 11 C 2.203850 1.314115 5.746169 11.695604 2.078488 12 C 2.430451 3.584108 3.283112 9.918484 3.457620 13 C 3.221851 4.405797 2.963321 9.986810 4.230467 14 C 4.648978 5.823607 2.467780 10.018826 5.719011 15 C 5.703299 6.883005 3.142078 10.299123 6.731297 16 C 4.935970 6.455210 1.300119 8.868125 6.158525 17 C 6.394545 8.085742 2.300854 7.743567 7.658945 18 C 5.661593 7.580917 1.375932 6.846025 6.970892 19 C 8.792108 11.025224 6.468954 1.158634 9.884909 20 C 6.125196 8.232585 2.455164 5.380107 7.419463 21 C 7.069005 9.143581 3.722329 4.820157 8.319620 22 C 7.816404 9.966055 4.862432 3.501062 9.016383 23 C 7.734721 9.966850 5.073004 2.586768 8.902573 24 C 6.876934 9.133849 4.233119 3.505125 8.061427 25 C 6.021306 8.234998 2.855525 4.824523 7.281168 26 C 3.702411 4.172079 4.422304 11.350024 4.319127 27 C 4.082576 4.502899 5.190489 11.583485 4.515756 28 C 5.068597 4.942445 6.532409 12.913177 5.204870 29 C 5.672086 5.102356 7.190799 13.960975 5.690925 30 C 5.400610 4.801300 6.662736 13.776253 5.528826 31 C 4.468199 4.327015 5.338328 12.531554 4.866875 32 H 2.092487 2.143154 6.809885 10.745525 1.076928 33 H 3.226183 2.143894 6.093664 12.474199 3.137061 34 H 3.386238 5.292490 2.029904 8.173755 4.614623 35 H 5.083478 5.901760 3.315726 10.920563 6.032933 36 H 7.280649 8.951928 3.338922 7.695928 8.525937 37 H 7.417234 9.360870 4.060845 5.622469 8.649394 38 H 8.652823 10.755607 5.819696 3.476952 9.817714 39 H 7.105159 9.360134 4.870884 3.484914 8.220702 40 H 5.547992 7.729044 2.501250 5.639041 6.798111 41 H 3.997220 4.827236 4.948766 10.816050 4.534249 42 H 6.587811 5.791746 8.259890 14.972127 6.464758 43 H 6.157811 5.301280 7.411719 14.657562 6.202037 44 H 3.273980 3.914145 3.771812 10.651491 4.104317 45 H 2.579390 4.189952 2.672818 8.938239 3.785602 46 H 5.611715 7.032357 2.938091 9.551394 6.684057 47 H 6.658604 7.847837 3.447474 10.482961 7.723564 48 H 5.917158 6.798899 4.142317 11.246154 6.789026 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417019 1.547132 0.000000 14 C 4.702705 2.531728 1.561679 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373623 2.892300 2.506850 1.498936 2.477774 17 C 7.071899 4.645304 4.779238 3.903468 4.685984 18 C 6.696419 4.258330 4.247302 3.658529 4.333343 19 C 10.704269 8.841631 8.905061 8.891495 9.204061 20 C 7.523764 5.235916 5.261354 4.916230 5.447533 21 C 8.466667 6.264476 6.496402 6.126549 6.741814 22 C 9.421360 7.344398 7.562089 7.319312 7.844895 23 C 9.536821 7.549563 7.604736 7.516072 7.880231 24 C 8.707923 6.719772 6.581244 6.570249 6.810094 25 C 7.670309 5.523579 5.328734 5.212402 5.507968 26 C 3.259590 2.525762 1.516947 2.515473 3.006575 27 C 3.943408 3.625349 2.523350 3.559703 3.579299 28 C 4.531421 4.763603 3.792511 4.700383 4.584069 29 C 4.582506 5.102001 4.331937 5.070114 5.086047 30 C 3.997524 4.386580 3.831888 4.401462 4.703013 31 C 3.290450 3.087008 2.547868 3.127862 3.706357 32 H 3.117408 4.442470 5.132798 6.640835 7.573801 33 H 1.077580 2.830804 3.658668 4.710730 5.873547 34 H 4.603840 2.599574 1.920298 2.527237 3.068565 35 H 4.668595 2.762352 2.159361 1.090497 2.156212 36 H 7.948864 5.591239 5.831097 4.937207 5.689547 37 H 8.607032 6.406907 6.778213 6.291639 7.028670 38 H 10.224474 8.199123 8.518509 8.249807 8.826491 39 H 9.038695 7.190346 6.928544 7.044335 7.142338 40 H 7.165426 5.052556 4.618494 4.582890 4.722850 41 H 4.418934 3.873268 2.715411 3.788726 3.673371 42 H 5.406025 6.148922 5.411200 6.114229 6.043621 43 H 4.481833 5.046265 4.675635 5.087270 5.452007 44 H 2.665273 1.087374 2.178345 2.673550 4.141055 45 H 3.283888 1.087797 2.157248 2.833811 4.199324 46 H 6.142459 4.161617 2.760316 2.154088 1.087939 47 H 6.760143 4.691455 3.500069 2.167305 1.088796 48 H 5.807267 4.235994 2.801832 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718650 6.598853 5.687406 0.000000 20 C 3.585556 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022229 2.496051 3.710362 1.397613 22 C 5.960955 4.396483 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259283 1.428137 2.793349 24 C 5.522065 4.930384 3.751822 2.449279 2.415918 25 C 4.142013 3.752913 2.477634 3.712921 1.397100 26 C 3.835453 6.193550 5.732095 10.294081 6.750917 27 C 4.835447 7.200588 6.552168 10.588692 7.394054 28 C 6.077621 8.476369 7.895284 11.935722 8.770103 29 C 6.520178 8.906947 8.515508 12.945051 9.535678 30 C 5.821416 8.120826 7.908246 12.713394 9.053190 31 C 4.491690 6.768283 6.556197 11.450784 7.717601 32 H 7.019725 8.422437 7.637382 9.956738 7.914724 33 H 5.498904 7.237794 7.041690 11.446379 8.022501 34 H 2.529528 4.276036 3.264165 7.120494 3.851953 35 H 2.116087 4.252484 4.323020 9.779632 5.689177 36 H 3.481332 1.075996 2.203985 6.591134 2.927953 37 H 4.814708 2.731869 2.718729 4.574226 2.152968 38 H 6.848463 5.060193 4.636395 2.663075 3.397059 39 H 6.161831 5.866956 4.619031 2.666451 3.396344 40 H 3.756426 4.016531 2.671387 4.586374 2.141196 41 H 4.860435 7.124754 6.299125 9.863629 6.960389 42 H 7.577929 9.966651 9.588022 13.970050 10.605072 43 H 6.461991 8.660885 8.591083 13.577661 9.806499 44 H 3.060615 4.679155 4.609129 9.551293 5.750792 45 H 2.612788 3.914353 3.434858 7.858007 4.297227 46 H 2.746475 4.795087 4.156548 8.492988 5.033072 47 H 2.700466 4.527359 4.398595 9.380568 5.563003 48 H 3.426835 5.714420 5.382091 10.167991 6.486014 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006713 9.053883 9.029218 7.937271 6.724696 27 C 8.714693 9.636465 9.416522 8.208724 7.112208 28 C 10.091508 11.018844 10.782768 9.556901 8.479016 29 C 10.813076 11.837579 11.731426 10.566285 9.411072 30 C 10.258617 11.376333 11.430811 10.364257 9.128772 31 C 8.899545 10.035873 10.144045 9.126358 7.864622 32 H 8.766187 9.322809 9.097480 8.272149 7.647463 33 H 8.957869 10.007934 10.220207 9.410095 8.289048 34 H 5.171734 6.047480 5.879179 4.757101 3.587613 35 H 6.790271 8.055140 8.380815 7.520631 6.149029 36 H 2.920030 4.238649 5.259849 5.269689 4.275325 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139818 1.079924 41 H 8.304934 9.114509 8.760839 7.496320 6.497349 42 H 11.888728 12.904877 12.773582 11.589039 10.452539 43 H 10.959292 12.127314 12.268064 11.252491 9.987174 44 H 6.678118 7.855383 8.218801 7.485615 6.241797 45 H 5.251050 6.310033 6.565211 5.828783 4.665937 46 H 6.391692 7.365617 7.231917 6.067371 4.845270 47 H 6.770588 7.910641 8.043874 7.063514 5.760924 48 H 7.795465 8.883873 8.868116 7.746111 6.474156 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382614 0.000000 30 C 2.436440 2.783111 2.378410 1.387518 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219421 5.217211 5.837729 6.421946 6.417087 33 H 3.299339 4.156618 4.572529 4.310189 3.475498 34 H 3.183461 3.589355 4.971578 5.853324 5.616079 35 H 2.703265 3.936445 4.873787 4.939434 4.025433 36 H 7.237573 8.269564 9.538227 9.933401 9.099115 37 H 8.289493 9.135553 10.493389 11.097877 10.419943 38 H 10.022305 10.652028 12.034717 12.820188 12.310159 39 H 8.176305 8.266928 9.568609 10.673207 10.610440 40 H 5.921119 6.188417 7.535830 8.523256 8.337660 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894344 3.393714 2.137986 1.079633 2.159456 43 H 3.399035 3.862465 3.373383 2.160341 1.079989 44 H 2.875974 4.168969 5.145554 5.204552 4.236069 45 H 3.446106 4.434944 5.672227 6.126196 5.453391 46 H 3.356487 3.618685 4.725472 5.487684 5.321962 47 H 3.999977 4.622966 5.535496 5.919131 5.450316 48 H 2.664988 3.048437 3.806709 4.220470 3.951936 31 32 33 34 35 31 C 0.000000 32 H 5.842037 0.000000 33 H 2.878338 4.148060 0.000000 34 H 4.418749 5.252818 5.157675 0.000000 35 H 2.790448 7.032589 4.431223 3.528524 0.000000 36 H 7.750768 9.266354 8.091024 5.310260 5.194023 37 H 9.043780 9.166833 9.002284 5.702549 6.803444 38 H 10.955891 10.101501 10.795746 7.067889 8.924631 39 H 9.443347 8.329774 9.800555 5.026532 8.055898 40 H 7.130455 7.186716 7.784788 2.795198 5.600134 41 H 3.357011 5.088620 4.841887 3.145996 4.416491 42 H 3.376704 7.120447 5.082387 6.901674 5.937978 43 H 2.127785 7.110610 3.742437 6.533517 4.513863 44 H 2.948574 5.147011 2.581325 3.520633 2.464788 45 H 4.132131 4.646101 3.732572 2.361642 3.245272 46 H 4.347509 7.416422 6.336806 2.607513 3.053048 47 H 4.501466 8.586359 6.693997 3.903174 2.518046 48 H 3.199107 7.636122 5.733028 3.698596 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297301 0.000000 38 H 4.700333 2.456138 0.000000 39 H 6.281168 4.940366 4.283844 0.000000 40 H 4.740897 4.280255 4.940612 2.472531 0.000000 41 H 8.198207 8.838690 10.154467 7.450118 5.522685 42 H 10.988239 12.176638 13.891990 11.657953 9.545089 43 H 9.585831 11.034325 13.026395 11.553254 9.242468 44 H 5.546326 6.652807 8.645534 8.045823 5.849816 45 H 4.817938 5.401855 7.141770 6.379212 4.346157 46 H 5.810466 6.836006 8.392476 6.285585 3.953899 47 H 5.427344 6.972968 8.846550 7.466365 5.083443 48 H 6.717032 8.086100 9.876448 7.999733 5.623547 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625730 6.213777 4.689124 0.000000 45 H 4.473071 7.183199 6.118078 1.769819 0.000000 46 H 3.387641 6.440864 6.184001 4.647813 4.310879 47 H 4.739944 6.824275 6.074688 4.784559 4.893267 48 H 3.332809 5.111115 4.706337 4.428247 4.766197 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117876569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719850673 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000040 0.000015 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000415 -0.000001809 -0.000001653 2 9 -0.000000104 -0.000000443 -0.000000578 3 9 0.000002245 0.000001780 0.000001201 4 8 0.000000471 0.000000591 0.000000359 5 7 -0.000001197 0.000000059 0.000000934 6 7 -0.000001177 0.000000635 0.000001467 7 7 -0.000001210 0.000000532 0.000002057 8 7 0.000000316 -0.000000314 -0.000000371 9 7 -0.000001347 0.000000719 0.000000785 10 6 -0.000001575 0.000001966 0.000001210 11 6 -0.000000650 0.000000762 0.000000775 12 6 -0.000000649 -0.000000306 -0.000000047 13 6 0.000000759 0.000000427 0.000000091 14 6 0.000000892 -0.000000638 -0.000000778 15 6 0.000001703 -0.000000276 -0.000001042 16 6 0.000000072 -0.000000822 -0.000000641 17 6 -0.000000817 -0.000001337 -0.000001435 18 6 -0.000000688 -0.000000996 -0.000001573 19 6 -0.000001141 -0.000000046 0.000000574 20 6 -0.000000594 -0.000000621 -0.000000076 21 6 -0.000001287 -0.000001052 -0.000000461 22 6 -0.000001127 -0.000000722 -0.000000521 23 6 -0.000001011 0.000000127 0.000000385 24 6 -0.000000327 0.000000297 0.000000729 25 6 0.000000035 -0.000000192 0.000000023 26 6 0.000000680 0.000000192 0.000000036 27 6 0.000001259 0.000001140 0.000000343 28 6 0.000001706 0.000001326 0.000000593 29 6 0.000001808 0.000000606 0.000000578 30 6 0.000001480 0.000000039 -0.000000301 31 6 0.000001055 -0.000000289 -0.000000202 32 1 -0.000001594 0.000001627 0.000002467 33 1 -0.000001429 0.000000234 0.000000500 34 1 0.000000220 0.000000386 0.000000224 35 1 0.000000251 -0.000000835 -0.000001159 36 1 -0.000001194 -0.000001916 -0.000001512 37 1 -0.000001832 -0.000001363 -0.000000949 38 1 -0.000002026 -0.000000873 -0.000000260 39 1 0.000000150 0.000000750 0.000000724 40 1 0.000000378 0.000000289 -0.000000045 41 1 0.000001629 0.000001063 0.000000868 42 1 0.000002010 0.000001049 0.000000335 43 1 0.000000755 0.000000141 -0.000000471 44 1 -0.000001147 -0.000000385 -0.000000223 45 1 -0.000000912 -0.000000175 0.000000217 46 1 0.000001962 -0.000000148 -0.000000603 47 1 0.000001600 -0.000000983 -0.000001500 48 1 0.000002014 -0.000000200 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000602 RMS 0.000000118 Search for a local minimum. Step number 188 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 DE= -3.09D-11 DEPred=-7.52D-11 R= 4.11D-01 Trust test= 4.11D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00189 0.00215 0.00308 0.00418 0.00622 Eigenvalues --- 0.00679 0.00804 0.01079 0.01145 0.01497 Eigenvalues --- 0.01591 0.01670 0.01720 0.01871 0.01923 Eigenvalues --- 0.01995 0.02064 0.02096 0.02112 0.02153 Eigenvalues --- 0.02167 0.02170 0.02210 0.02230 0.02270 Eigenvalues --- 0.02287 0.02318 0.02361 0.02511 0.02694 Eigenvalues --- 0.02912 0.03364 0.03912 0.04079 0.04335 Eigenvalues --- 0.04653 0.04938 0.05103 0.05229 0.05422 Eigenvalues --- 0.05537 0.05649 0.05777 0.06464 0.06718 Eigenvalues --- 0.08058 0.08161 0.08601 0.09070 0.10895 Eigenvalues --- 0.12097 0.12900 0.13314 0.13449 0.13902 Eigenvalues --- 0.14342 0.14561 0.15014 0.15121 0.15140 Eigenvalues --- 0.15417 0.15656 0.15910 0.16210 0.16549 Eigenvalues --- 0.17040 0.17568 0.19578 0.19630 0.20063 Eigenvalues --- 0.20645 0.21169 0.21794 0.22081 0.22233 Eigenvalues --- 0.22586 0.22821 0.23238 0.23272 0.23819 Eigenvalues --- 0.24370 0.24521 0.25175 0.26042 0.27215 Eigenvalues --- 0.28201 0.29203 0.29826 0.30497 0.31508 Eigenvalues --- 0.32861 0.33226 0.34617 0.35467 0.35963 Eigenvalues --- 0.37039 0.37220 0.38019 0.38581 0.39624 Eigenvalues --- 0.41367 0.42117 0.42988 0.43806 0.44381 Eigenvalues --- 0.44947 0.45385 0.45790 0.45823 0.46953 Eigenvalues --- 0.47166 0.47666 0.47925 0.48593 0.48728 Eigenvalues --- 0.49289 0.49526 0.49985 0.50083 0.50812 Eigenvalues --- 0.51764 0.53115 0.53577 0.54479 0.56890 Eigenvalues --- 0.58110 0.59487 0.59935 0.60285 0.62144 Eigenvalues --- 0.62310 0.63121 0.63781 0.64896 0.66674 Eigenvalues --- 0.71788 0.75237 1.31195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.45281522D-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= 1.88711170D-03 Quartic linear search produced a step of -0.38642. Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R4 2.53121 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95115 0.00000 -0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 -0.00000 0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 -0.00000 0.00000 -0.00000 1.87851 A18 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 0.00000 1.90079 A21 1.92038 -0.00000 0.00000 -0.00000 0.00000 1.92039 A22 1.92719 -0.00000 -0.00000 0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 -0.00000 0.00000 -0.00000 1.86251 A24 1.90328 0.00000 -0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 0.00000 -0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 -0.00000 0.00000 0.00000 1.91249 A27 1.93822 -0.00000 -0.00000 0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 0.00000 0.00000 -0.00000 0.00000 1.87950 A30 1.91685 0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 -0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 -0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 0.00000 -0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 -0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 -0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 -0.00000 0.00000 1.99028 A46 2.08533 0.00000 -0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 -0.00000 0.00000 -0.00000 2.11673 A49 2.09139 0.00000 -0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 -0.00000 0.00000 0.00000 2.09496 A53 2.07946 0.00000 0.00000 -0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 -0.00000 0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 -0.00000 0.00000 2.08792 A57 2.09470 0.00000 -0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 -0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 -0.00000 -0.00000 2.10172 A63 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 -0.00000 0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 -0.00000 0.00000 2.13658 A68 2.04600 -0.00000 -0.00000 0.00000 -0.00000 2.04600 A69 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A70 2.08740 -0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 -0.00000 0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 0.00000 -0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 -0.00000 -0.00000 0.00000 -0.00000 2.08146 A81 2.07659 0.00000 -0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 -0.00000 -0.00000 0.00000 0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00000 -0.00000 3.14442 A85 3.14250 0.00000 -0.00000 0.00000 -0.00000 3.14250 D1 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D2 3.13546 -0.00000 -0.00001 -0.00001 -0.00001 3.13545 D3 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 -0.00000 -0.00000 -0.00000 -0.00000 -3.10944 D5 1.14842 0.00000 -0.00001 -0.00000 -0.00001 1.14840 D6 -0.95341 -0.00000 -0.00001 -0.00000 -0.00001 -0.95342 D7 -3.03070 0.00000 -0.00001 -0.00000 -0.00001 -3.03071 D8 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07642 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.827663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905009 8.064227 6.675672 2 9 0 -1.752089 11.004198 3.035855 3 9 0 2.296318 9.258796 -0.100029 4 8 0 1.182295 8.323102 4.443766 5 7 0 1.088877 11.261547 5.002157 6 7 0 2.345386 11.047022 5.440345 7 7 0 2.230192 12.965960 4.247751 8 7 0 -0.469175 7.321276 6.504814 9 7 0 3.560777 4.031873 12.060184 10 6 0 2.985830 12.095752 4.963097 11 6 0 1.043378 12.403338 4.290502 12 6 0 0.041209 10.303146 5.229383 13 6 0 0.060700 9.131444 4.219260 14 6 0 -1.251244 8.299389 4.378406 15 6 0 -1.236376 7.070984 3.468119 16 6 0 -1.416650 7.872525 5.805724 17 6 0 -2.172774 7.350899 8.051035 18 6 0 -0.872588 7.022491 7.785896 19 6 0 2.813053 4.542585 11.337332 20 6 0 0.073907 6.393684 8.712181 21 6 0 -0.174362 6.353316 10.086973 22 6 0 0.717541 5.746435 10.949453 23 6 0 1.888257 5.170121 10.448217 24 6 0 2.150204 5.213602 9.076948 25 6 0 1.249509 5.820114 8.221400 26 6 0 0.169078 9.642184 2.794996 27 6 0 1.207093 9.217003 1.972983 28 6 0 1.289289 9.684024 0.674071 29 6 0 0.369477 10.570377 0.144974 30 6 0 -0.666697 11.007045 0.957912 31 6 0 -0.744670 10.537903 2.253329 32 1 0 4.037248 12.242210 5.144324 33 1 0 0.133772 12.770095 3.844087 34 1 0 1.064421 7.914946 5.314803 35 1 0 -2.087821 8.945215 4.109643 36 1 0 -2.732589 7.191813 8.956059 37 1 0 -1.064063 6.817160 10.490090 38 1 0 0.522154 5.721140 12.011690 39 1 0 3.056764 4.769708 8.691773 40 1 0 1.444455 5.849711 7.159630 41 1 0 1.945718 8.532849 2.358655 42 1 0 0.472461 10.911540 -0.874148 43 1 0 -1.409210 11.707134 0.604464 44 1 0 -0.910990 10.826169 5.183061 45 1 0 0.174137 9.901058 6.231360 46 1 0 -0.369872 6.454996 3.699073 47 1 0 -2.138638 6.478012 3.608773 48 1 0 -1.178042 7.372895 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818809 0.000000 3 F 8.625016 5.410156 0.000000 4 O 4.664169 4.216764 4.771021 0.000000 5 N 5.382808 3.464630 5.612595 2.992488 0.000000 6 N 6.163582 4.751075 5.822019 3.125011 1.347904 7 N 7.502804 4.601713 5.714073 4.763679 2.185579 8 N 2.552343 5.219526 7.417943 2.824699 4.495691 9 N 9.330554 12.580873 13.296253 9.059892 10.401644 10 C 7.340850 5.230069 5.844569 4.213707 2.072644 11 C 6.332983 3.368437 5.543894 4.085476 1.346184 12 C 3.972997 2.918726 5.880375 2.416577 1.437975 13 C 3.996041 2.862492 4.865229 1.400641 2.491469 14 C 2.840364 3.060928 5.793274 2.434532 3.826175 15 C 3.749568 3.990361 5.477054 2.893036 5.031987 16 C 1.734581 4.194291 7.112369 2.968580 4.290555 17 C 1.713660 6.218972 9.489610 5.021360 5.935250 18 C 2.539399 6.260224 8.788107 4.133275 5.437475 19 C 8.174917 11.467671 12.382361 8.029504 9.394236 20 C 3.976433 7.537359 9.529061 4.813579 6.204073 21 C 4.692615 8.592916 10.877549 6.129140 7.179266 22 C 6.063022 9.816730 11.701293 7.012786 8.119401 23 C 6.751544 10.110969 11.320303 6.818585 8.209997 24 C 6.280714 9.233293 10.030047 5.663234 7.369394 25 C 4.968435 7.923018 9.064575 4.532107 6.324439 26 C 5.196115 2.367273 3.612935 2.342014 2.887894 27 C 6.352445 3.616700 2.342122 2.627631 3.656505 28 C 7.499006 4.070732 1.339461 4.009259 4.610974 29 C 7.723539 3.611985 2.343712 4.918387 4.958577 30 C 6.809037 2.344339 3.599315 4.772158 4.416189 31 C 5.508471 1.358186 4.052409 3.662861 3.382545 32 H 8.245938 6.284483 6.279715 4.899075 3.110434 33 H 6.276723 2.707047 5.706301 4.608119 2.128161 34 H 4.198883 4.761283 5.713484 0.969119 3.361262 35 H 2.833450 2.346305 6.086077 3.345492 4.031549 36 H 2.447653 7.109464 10.562909 6.080042 6.841029 37 H 4.415206 8.577312 11.375603 6.623596 7.382759 38 H 6.760813 10.660605 12.741915 8.029910 8.952699 39 H 7.103609 9.694501 9.900807 5.846863 7.722035 40 H 4.904706 7.334314 8.065369 3.682704 5.836874 41 H 6.510437 4.498882 2.587479 2.230358 3.894621 42 H 8.747243 4.499481 2.580170 5.956852 5.918905 43 H 7.236556 2.554084 4.496844 5.736533 5.077273 44 H 3.719183 2.312929 6.376090 3.345705 2.054689 45 H 3.612824 3.890825 6.708401 2.588787 2.049053 46 H 4.228083 4.800585 5.422456 2.540395 5.189307 47 H 3.536845 4.578648 6.415357 3.889752 5.936378 48 H 4.640883 3.726978 4.690212 3.248674 5.187280 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789158 6.651569 0.000000 9 N 9.721715 11.942465 7.610705 0.000000 10 C 1.318245 1.356455 6.091762 10.757572 0.000000 11 C 2.203851 1.314115 5.746159 11.695584 2.078488 12 C 2.430450 3.584108 3.283102 9.918470 3.457620 13 C 3.221844 4.405794 2.963314 9.986804 4.230461 14 C 4.648974 5.823603 2.467782 10.018830 5.719006 15 C 5.703295 6.882998 3.142094 10.299148 6.731290 16 C 4.935976 6.455217 1.300119 8.868125 6.158531 17 C 6.394592 8.085790 2.300854 7.743565 7.658994 18 C 5.661609 7.580932 1.375931 6.846025 6.970908 19 C 8.792091 11.025204 6.468955 1.158634 9.884891 20 C 6.125200 8.232588 2.455165 5.380106 7.419468 21 C 7.069028 9.143602 3.722329 4.820157 8.319645 22 C 7.816417 9.966066 4.862431 3.501062 9.016398 23 C 7.734708 9.966836 5.073006 2.586768 8.902560 24 C 6.876901 9.133816 4.233121 3.505124 8.061392 25 C 6.021278 8.234971 2.855527 4.824523 7.281139 26 C 3.702400 4.172071 4.422299 11.350018 4.319114 27 C 4.082558 4.502886 5.190486 11.583480 4.515737 28 C 5.068578 4.942428 6.532406 12.913173 5.204847 29 C 5.672070 5.102339 7.190796 13.960969 5.690904 30 C 5.400597 4.801287 6.662733 13.776247 5.528810 31 C 4.468190 4.327006 5.338324 12.531548 4.866863 32 H 2.092486 2.143154 6.809873 10.745500 1.076927 33 H 3.226183 2.143895 6.093655 12.474179 3.137061 34 H 3.386227 5.292482 2.029898 8.173751 4.614613 35 H 5.083472 5.901754 3.315725 10.920562 6.032926 36 H 7.280708 8.951990 3.338923 7.695925 8.526000 37 H 7.417277 9.360911 4.060844 5.622469 8.649441 38 H 8.652847 10.755629 5.819696 3.476953 9.817741 39 H 7.105105 9.360081 4.870887 3.484913 8.220644 40 H 5.547942 7.728999 2.501254 5.639040 6.798061 41 H 3.997201 4.827224 4.948762 10.816046 4.534229 42 H 6.587794 5.791728 8.259888 14.972122 6.464735 43 H 6.157799 5.301267 7.411716 14.657555 6.202022 44 H 3.273982 3.914145 3.771804 10.651477 4.104318 45 H 2.579392 4.189952 2.672807 8.938224 3.785603 46 H 5.611716 7.032356 2.938108 9.551423 6.684057 47 H 6.658602 7.847830 3.447499 10.482999 7.723559 48 H 5.917146 6.798884 4.142329 11.246178 6.789010 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702703 2.531727 1.561679 0.000000 15 C 5.857268 3.896298 2.547962 1.528993 0.000000 16 C 5.373631 2.892307 2.506853 1.498937 2.477774 17 C 7.071944 4.645342 4.779252 3.903468 4.685970 18 C 6.696434 4.258342 4.247305 3.658530 4.333346 19 C 10.704252 8.841618 8.905056 8.891498 9.204085 20 C 7.523766 5.235918 5.261354 4.916232 5.447546 21 C 8.466684 6.264488 6.496408 6.126551 6.741821 22 C 9.421367 7.344402 7.562091 7.319314 7.844908 23 C 9.536808 7.549553 7.604732 7.516076 7.880252 24 C 8.707895 6.719752 6.581235 6.570254 6.810122 25 C 7.670287 5.523561 5.328725 5.212407 5.507993 26 C 3.259588 2.525760 1.516947 2.515472 3.006570 27 C 3.943403 3.625346 2.523350 3.559705 3.579298 28 C 4.531414 4.763600 3.792511 4.700385 4.584066 29 C 4.582499 5.101999 4.331937 5.070115 5.086040 30 C 3.997517 4.386578 3.831889 4.401462 4.703004 31 C 3.290446 3.087007 2.547868 3.127861 3.706348 32 H 3.117407 4.442468 5.132791 6.640829 7.573793 33 H 1.077581 2.830804 3.658671 4.710730 5.873544 34 H 4.603835 2.599569 1.920296 2.527240 3.068579 35 H 4.668590 2.762347 2.159361 1.090497 2.156212 36 H 7.948921 5.591284 5.831115 4.937208 5.689529 37 H 8.607066 6.406930 6.778224 6.291639 7.028669 38 H 10.224490 8.199132 8.518514 8.249808 8.826500 39 H 9.038652 7.190316 6.928529 7.044340 7.142373 40 H 7.165389 5.052527 4.618477 4.582895 4.722882 41 H 4.418929 3.873265 2.715411 3.788728 3.673374 42 H 5.406016 6.148920 5.411200 6.114230 6.043614 43 H 4.481826 5.046264 4.675635 5.087270 5.451997 44 H 2.665273 1.087374 2.178346 2.673549 4.141052 45 H 3.283888 1.087797 2.157249 2.833813 4.199329 46 H 6.142461 4.161621 2.760318 2.154088 1.087939 47 H 6.760138 4.691456 3.500069 2.167306 1.088796 48 H 5.807256 4.235989 2.801828 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598851 5.687405 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022229 2.496051 3.710362 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428136 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142015 3.752912 2.477635 3.712920 1.397101 26 C 3.835455 6.193562 5.732098 10.294077 6.750917 27 C 4.835448 7.200595 6.552169 10.588688 7.394053 28 C 6.077623 8.476376 7.895285 11.935719 8.770102 29 C 6.520180 8.906957 8.515510 12.945046 9.535678 30 C 5.821420 8.120841 7.908250 12.713388 9.053191 31 C 4.491693 6.768299 6.556201 11.450779 7.717602 32 H 7.019729 8.422486 7.637398 9.956718 7.914728 33 H 5.498911 7.237835 7.041702 11.446361 8.022502 34 H 2.529529 4.276043 3.264166 7.120491 3.851952 35 H 2.116087 4.252486 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591131 2.927952 37 H 4.814706 2.731868 2.718729 4.574225 2.152968 38 H 6.848462 5.060191 4.636395 2.663074 3.397058 39 H 6.161833 5.866955 4.619032 2.666451 3.396344 40 H 3.756429 4.016530 2.671387 4.586374 2.141196 41 H 4.860435 7.124757 6.299124 9.863625 6.960387 42 H 7.577932 9.966661 9.588025 13.970046 10.605072 43 H 6.461996 8.660903 8.591089 13.577655 9.806501 44 H 3.060624 4.679196 4.609142 9.551281 5.750794 45 H 2.612799 3.914399 3.434874 7.857993 4.297230 46 H 2.746472 4.795067 4.156548 8.493016 5.033085 47 H 2.700468 4.527338 4.398602 9.380605 5.563024 48 H 3.426835 5.714408 5.382093 10.168013 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053886 9.029215 7.937262 6.724687 27 C 8.714698 9.636468 9.416519 8.208715 7.112199 28 C 10.091512 11.018846 10.782765 9.556892 8.479007 29 C 10.813081 11.837581 11.731423 10.566276 9.411064 30 C 10.258623 11.376336 11.430807 10.364249 9.128765 31 C 8.899551 10.035875 10.144041 9.126349 7.864614 32 H 8.766214 9.322825 9.097466 8.272109 7.647431 33 H 8.957881 10.007938 10.220194 9.410070 8.289028 34 H 5.171739 6.047483 5.879176 4.757092 3.587602 35 H 6.790268 8.055138 8.380814 7.520632 6.149031 36 H 2.920029 4.238647 5.259847 5.269687 4.275323 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304938 9.114511 8.760836 7.496311 6.497339 42 H 11.888733 12.904879 12.773579 11.589031 10.452532 43 H 10.959298 12.127316 12.268060 11.252483 9.987168 44 H 6.678128 7.855386 8.218791 7.485598 6.241783 45 H 5.251064 6.310038 6.565200 5.828761 4.665918 46 H 6.391700 7.365631 7.231942 6.067403 4.845298 47 H 6.770599 7.910660 8.043908 7.063557 5.760964 48 H 7.795472 8.883885 8.868136 7.746136 6.474178 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382614 0.000000 30 C 2.436440 2.783111 2.378410 1.387517 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219407 5.217188 5.837701 6.421921 6.417068 33 H 3.299343 4.156622 4.572533 4.310192 3.475500 34 H 3.183460 3.589355 4.971579 5.853323 5.616079 35 H 2.703268 3.936451 4.873794 4.939440 4.025437 36 H 7.237589 8.269573 9.538236 9.933415 9.099135 37 H 8.289504 9.135563 10.493398 11.097887 10.419954 38 H 10.022310 10.652034 12.034723 12.820193 12.310165 39 H 8.176291 8.266914 9.568596 10.673193 10.610426 40 H 5.921104 6.188401 7.535815 8.523243 8.337647 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875974 4.168968 5.145553 5.204551 4.236069 45 H 3.446106 4.434942 5.672225 6.126194 5.453390 46 H 3.356484 3.618686 4.725471 5.487679 5.321956 47 H 3.999971 4.622965 5.535492 5.919121 5.450304 48 H 2.664978 3.048434 3.806704 4.220459 3.951922 31 32 33 34 35 31 C 0.000000 32 H 5.842024 0.000000 33 H 2.878341 4.148060 0.000000 34 H 4.418748 5.252806 5.157672 0.000000 35 H 2.790450 7.032581 4.431219 3.528525 0.000000 36 H 7.750789 9.266419 8.091076 5.310268 5.194025 37 H 9.043791 9.166883 9.002311 5.702559 6.803440 38 H 10.955896 10.101532 10.795756 7.067894 8.924627 39 H 9.443333 8.329708 9.800517 5.026518 8.055900 40 H 7.130442 7.186660 7.784757 2.795176 5.600137 41 H 3.357011 5.088596 4.841891 3.145997 4.416496 42 H 3.376704 7.120420 5.082389 6.901674 5.937984 43 H 2.127786 7.110593 3.742437 6.533516 4.513867 44 H 2.948574 5.147011 2.581323 3.520628 2.464781 45 H 4.132131 4.646102 3.732570 2.361636 3.245269 46 H 4.347503 7.416420 6.336810 2.607533 3.053048 47 H 4.501454 8.586353 6.693992 3.903192 2.518043 48 H 3.199092 7.636105 5.733020 3.698607 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.297301 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281166 4.940366 4.283844 0.000000 40 H 4.740895 4.280255 4.940612 2.472531 0.000000 41 H 8.198211 8.838699 10.154473 7.450103 5.522667 42 H 10.988252 12.176648 13.891995 11.657940 9.545076 43 H 9.585854 11.034336 13.026400 11.553241 9.242457 44 H 5.546375 6.652829 8.645542 8.045797 5.849793 45 H 4.817992 5.401883 7.141781 6.379179 4.346125 46 H 5.810441 6.836005 8.392488 6.285625 3.953936 47 H 5.427316 6.972966 8.846563 7.466418 5.083494 48 H 6.717017 8.086100 9.876457 7.999764 5.623574 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625729 6.213776 4.689124 0.000000 45 H 4.473068 7.183197 6.118077 1.769820 0.000000 46 H 3.387646 6.440858 6.183994 4.647815 4.310889 47 H 4.739948 6.824264 6.074673 4.784556 4.893274 48 H 3.332811 5.111104 4.706322 4.428241 4.766198 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115665054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717639193 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000029 -0.000013 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000295 -0.000001701 -0.000001641 2 9 -0.000000022 -0.000000512 -0.000000755 3 9 0.000002500 0.000001720 0.000000995 4 8 0.000000568 0.000000669 0.000000522 5 7 -0.000001142 0.000000352 0.000000545 6 7 -0.000001240 0.000000891 0.000001450 7 7 -0.000001420 0.000001174 0.000001633 8 7 0.000000345 -0.000000646 -0.000000431 9 7 -0.000001100 0.000000494 0.000001083 10 6 -0.000001238 0.000001337 0.000001786 11 6 -0.000001159 0.000000318 0.000001100 12 6 -0.000000716 -0.000000061 0.000000312 13 6 0.000000411 0.000000319 -0.000000088 14 6 0.000000670 -0.000000594 -0.000000839 15 6 0.000001629 -0.000000345 -0.000000983 16 6 -0.000000285 -0.000000684 -0.000001393 17 6 -0.000000451 -0.000001381 -0.000001356 18 6 -0.000000924 -0.000000985 -0.000000546 19 6 -0.000001121 0.000000116 0.000000491 20 6 -0.000000613 -0.000000702 -0.000000700 21 6 -0.000001360 -0.000000816 -0.000000640 22 6 -0.000001314 -0.000000771 -0.000000194 23 6 -0.000001021 0.000000027 0.000000108 24 6 -0.000000325 0.000000353 0.000000397 25 6 -0.000000110 0.000000019 0.000000246 26 6 0.000000938 0.000000232 -0.000000042 27 6 0.000001241 0.000000953 0.000000586 28 6 0.000001602 0.000001244 0.000000766 29 6 0.000001860 0.000000743 0.000000318 30 6 0.000001024 0.000000205 -0.000000122 31 6 0.000000900 -0.000000009 -0.000000155 32 1 -0.000001420 0.000001729 0.000002363 33 1 -0.000001100 0.000000150 0.000000508 34 1 0.000000308 0.000000312 0.000000142 35 1 0.000000429 -0.000000980 -0.000001091 36 1 -0.000001069 -0.000001916 -0.000001715 37 1 -0.000001820 -0.000001329 -0.000000941 38 1 -0.000001984 -0.000000870 -0.000000216 39 1 0.000000089 0.000000706 0.000000793 40 1 0.000000383 0.000000231 0.000000098 41 1 0.000001532 0.000001158 0.000000788 42 1 0.000002041 0.000001014 0.000000378 43 1 0.000000916 -0.000000022 -0.000000396 44 1 -0.000000835 -0.000000601 -0.000000270 45 1 -0.000001010 -0.000000246 0.000000118 46 1 0.000001927 -0.000000144 -0.000000689 47 1 0.000001784 -0.000000921 -0.000001443 48 1 0.000001997 -0.000000233 -0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002500 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000075 Search for a local minimum. Step number 189 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 DE= -4.64D-11 DEPred=-9.83D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00198 0.00220 0.00354 0.00579 0.00671 Eigenvalues --- 0.00745 0.00832 0.01081 0.01289 0.01513 Eigenvalues --- 0.01657 0.01688 0.01747 0.01896 0.01918 Eigenvalues --- 0.02045 0.02088 0.02116 0.02142 0.02165 Eigenvalues --- 0.02170 0.02211 0.02223 0.02243 0.02280 Eigenvalues --- 0.02296 0.02319 0.02364 0.02591 0.02707 Eigenvalues --- 0.02891 0.03485 0.04138 0.04254 0.04380 Eigenvalues --- 0.04676 0.04978 0.05225 0.05355 0.05421 Eigenvalues --- 0.05564 0.05693 0.05942 0.06438 0.06947 Eigenvalues --- 0.08136 0.08436 0.08454 0.08686 0.11214 Eigenvalues --- 0.12216 0.13358 0.13531 0.13631 0.13931 Eigenvalues --- 0.14385 0.14720 0.15077 0.15164 0.15382 Eigenvalues --- 0.15460 0.15697 0.15917 0.16405 0.16994 Eigenvalues --- 0.17405 0.17893 0.19564 0.20025 0.20166 Eigenvalues --- 0.20720 0.21270 0.21740 0.22057 0.22288 Eigenvalues --- 0.22451 0.22942 0.23227 0.23490 0.24046 Eigenvalues --- 0.24394 0.24695 0.25633 0.26206 0.27552 Eigenvalues --- 0.28556 0.29364 0.29717 0.30636 0.32159 Eigenvalues --- 0.33446 0.33608 0.34805 0.35972 0.36670 Eigenvalues --- 0.37253 0.37791 0.38573 0.39076 0.39982 Eigenvalues --- 0.41991 0.42428 0.43319 0.44394 0.45196 Eigenvalues --- 0.45626 0.45806 0.45996 0.46212 0.47242 Eigenvalues --- 0.47423 0.48177 0.48504 0.48718 0.48865 Eigenvalues --- 0.49643 0.49869 0.50160 0.50769 0.51742 Eigenvalues --- 0.52179 0.53564 0.54424 0.55693 0.57034 Eigenvalues --- 0.58342 0.59473 0.60049 0.61532 0.62341 Eigenvalues --- 0.62692 0.63473 0.63907 0.65449 0.67270 Eigenvalues --- 0.71710 0.75324 1.31578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.22488368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98109841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.377892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904994 8.064266 6.675684 2 9 0 -1.752093 11.004194 3.035844 3 9 0 2.296322 9.258788 -0.100026 4 8 0 1.182299 8.323116 4.443773 5 7 0 1.088865 11.261557 5.002157 6 7 0 2.345372 11.047039 5.440352 7 7 0 2.230176 12.965975 4.247755 8 7 0 -0.469175 7.321268 6.504811 9 7 0 3.560769 4.031844 12.060175 10 6 0 2.985814 12.095772 4.963105 11 6 0 1.043364 12.403347 4.290499 12 6 0 0.041200 10.303153 5.229381 13 6 0 0.060700 9.131449 4.219260 14 6 0 -1.251240 8.299385 4.378405 15 6 0 -1.236358 7.070976 3.468126 16 6 0 -1.416646 7.872529 5.805726 17 6 0 -2.172760 7.350935 8.051047 18 6 0 -0.872583 7.022500 7.785899 19 6 0 2.813045 4.542558 11.337324 20 6 0 0.073908 6.393683 8.712180 21 6 0 -0.174354 6.353321 10.086974 22 6 0 0.717546 5.746432 10.949451 23 6 0 1.888252 5.170102 10.448212 24 6 0 2.150193 5.213575 9.076941 25 6 0 1.249501 5.820095 8.221396 26 6 0 0.169079 9.642183 2.794994 27 6 0 1.207094 9.217001 1.972984 28 6 0 1.289292 9.684017 0.674070 29 6 0 0.369480 10.570368 0.144969 30 6 0 -0.666695 11.007038 0.957905 31 6 0 -0.744670 10.537900 2.253323 32 1 0 4.037230 12.242234 5.144338 33 1 0 0.133759 12.770099 3.844079 34 1 0 1.064419 7.914950 5.314805 35 1 0 -2.087820 8.945204 4.109635 36 1 0 -2.732569 7.191867 8.956077 37 1 0 -1.064048 6.817178 10.490094 38 1 0 0.522165 5.721144 12.011690 39 1 0 3.056745 4.769667 8.691763 40 1 0 1.444442 5.849686 7.159625 41 1 0 1.945719 8.532848 2.358659 42 1 0 0.472466 10.911529 -0.874153 43 1 0 -1.409209 11.707125 0.604453 44 1 0 -0.911002 10.826172 5.183056 45 1 0 0.174127 9.901067 6.231359 46 1 0 -0.369845 6.455000 3.699080 47 1 0 -2.138612 6.477992 3.608786 48 1 0 -1.178032 7.372880 2.423919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818795 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664160 4.216764 4.771021 0.000000 5 N 5.382775 3.464629 5.612603 2.992484 0.000000 6 N 6.163548 4.751075 5.822031 3.125007 1.347904 7 N 7.502770 4.601714 5.714089 4.763676 2.185579 8 N 2.552343 5.219535 7.417939 2.824702 4.495702 9 N 9.330555 12.580886 13.296250 9.059895 10.401667 10 C 7.340815 5.230070 5.844585 4.213704 2.072644 11 C 6.332950 3.368437 5.543903 4.085472 1.346184 12 C 3.972966 2.918725 5.880378 2.416575 1.437975 13 C 3.996028 2.862493 4.865229 1.400640 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749587 3.990371 5.477048 2.893034 5.031986 16 C 1.734580 4.194293 7.112366 2.968579 4.290550 17 C 1.713660 6.218965 9.489604 5.021353 5.935225 18 C 2.539399 6.260227 8.788103 4.133273 5.437472 19 C 8.174918 11.467685 12.382359 8.029508 9.394259 20 C 3.976434 7.537366 9.529057 4.813579 6.204081 21 C 4.692614 8.592922 10.877543 6.129137 7.179267 22 C 6.063022 9.816739 11.701287 7.012784 8.119409 23 C 6.751545 10.110981 11.320300 6.818588 8.210016 24 C 6.280715 9.233307 10.030047 5.663242 7.369422 25 C 4.968436 7.923029 9.064574 4.532115 6.324462 26 C 5.196104 2.367273 3.612934 2.342014 2.887897 27 C 6.352437 3.616700 2.342121 2.627631 3.656512 28 C 7.498999 4.070732 1.339461 4.009259 4.610980 29 C 7.723533 3.611985 2.343712 4.918387 4.958581 30 C 6.809029 2.344340 3.599315 4.772158 4.416191 31 C 5.508460 1.358186 4.052408 3.662861 3.382546 32 H 8.245902 6.284484 6.279735 4.899072 3.110434 33 H 6.276692 2.707046 5.706308 4.608116 2.128162 34 H 4.198871 4.761284 5.713482 0.969119 3.361269 35 H 2.833448 2.346313 6.086073 3.345492 4.031552 36 H 2.447653 7.109453 10.562903 6.080034 6.840996 37 H 4.415205 8.577316 11.375596 6.623588 7.382750 38 H 6.760813 10.660613 12.741908 8.029907 8.952702 39 H 7.103610 9.694517 9.900808 5.846876 7.722071 40 H 4.904707 7.334327 8.065371 3.682719 5.836904 41 H 6.510429 4.498882 2.587478 2.230358 3.894629 42 H 8.747238 4.499481 2.580170 5.956852 5.918909 43 H 7.236549 2.554084 4.496844 5.736533 5.077273 44 H 3.719148 2.312930 6.376094 3.345704 2.054690 45 H 3.612789 3.890825 6.708403 2.588784 2.049053 46 H 4.228107 4.800589 5.422442 2.540389 5.189300 47 H 3.536873 4.578665 6.415353 3.889748 5.936378 48 H 4.640896 3.726988 4.690211 3.248680 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651579 0.000000 9 N 9.721739 11.942491 7.610705 0.000000 10 C 1.318245 1.356455 6.091772 10.757597 0.000000 11 C 2.203851 1.314115 5.746171 11.695608 2.078488 12 C 2.430450 3.584108 3.283114 9.918489 3.457620 13 C 3.221844 4.405795 2.963320 9.986811 4.230462 14 C 4.648973 5.823606 2.467781 10.018829 5.719007 15 C 5.703293 6.883001 3.142081 10.299129 6.731291 16 C 4.935970 6.455213 1.300119 8.868126 6.158526 17 C 6.394563 8.085762 2.300854 7.743567 7.658965 18 C 5.661602 7.580928 1.375931 6.846026 6.970902 19 C 8.792114 11.025230 6.468955 1.158634 9.884915 20 C 6.125205 8.232595 2.455165 5.380106 7.419473 21 C 7.069024 9.143601 3.722329 4.820157 8.319641 22 C 7.816420 9.966072 4.862432 3.501062 9.016401 23 C 7.734727 9.966856 5.073006 2.586768 8.902580 24 C 6.876931 9.133847 4.233121 3.505124 8.061423 25 C 6.021302 8.234995 2.855527 4.824523 7.281165 26 C 3.702404 4.172077 4.422302 11.350024 4.319120 27 C 4.082568 4.502897 5.190485 11.583482 4.515749 28 C 5.068588 4.942441 6.532406 12.913173 5.204860 29 C 5.672076 5.102349 7.190798 13.960972 5.690913 30 C 5.400600 4.801292 6.662738 13.776254 5.528815 31 C 4.468192 4.327009 5.338330 12.531556 4.866866 32 H 2.092486 2.143154 6.809881 10.745526 1.076927 33 H 3.226183 2.143895 6.093668 12.474203 3.137062 34 H 3.386235 5.292489 2.029897 8.173756 4.614620 35 H 5.083474 5.901759 3.315727 10.920565 6.032930 36 H 7.280670 8.951953 3.338923 7.695926 8.525961 37 H 7.417261 9.360898 4.060845 5.622470 8.649424 38 H 8.652845 10.755630 5.819697 3.476953 9.817739 39 H 7.105148 9.360122 4.870887 3.484913 8.220689 40 H 5.547977 7.729032 2.501253 5.639041 6.798096 41 H 3.997214 4.827237 4.948759 10.816045 4.534243 42 H 6.587801 5.791738 8.259889 14.972125 6.464745 43 H 6.157801 5.301270 7.411722 14.657564 6.202025 44 H 3.273982 3.914147 3.771816 10.651497 4.104319 45 H 2.579390 4.189951 2.672821 8.938245 3.785602 46 H 5.611707 7.032350 2.938096 9.551403 6.684048 47 H 6.658599 7.847835 3.447477 10.482965 7.723559 48 H 5.917152 6.798894 4.142321 11.246163 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857271 3.896299 2.547962 1.528993 0.000000 16 C 5.373628 2.892304 2.506852 1.498937 2.477774 17 C 7.071920 4.645321 4.779243 3.903467 4.685978 18 C 6.696431 4.258341 4.247304 3.658529 4.333341 19 C 10.704276 8.841637 8.905064 8.891497 9.204067 20 C 7.523774 5.235926 5.261357 4.916231 5.447535 21 C 8.466686 6.264491 6.496408 6.126550 6.741813 22 C 9.421376 7.344410 7.562094 7.319313 7.844896 23 C 9.536829 7.549570 7.604739 7.516075 7.880235 24 C 8.707923 6.719775 6.581245 6.570252 6.810101 25 C 7.670310 5.523582 5.328734 5.212405 5.507974 26 C 3.259591 2.525762 1.516947 2.515472 3.006571 27 C 3.943410 3.625349 2.523350 3.559701 3.579292 28 C 4.531422 4.763603 3.792511 4.700383 4.584064 29 C 4.582504 5.102001 4.331937 5.070116 5.086043 30 C 3.997520 4.386579 3.831889 4.401465 4.703011 31 C 3.290447 3.087008 2.547868 3.127864 3.706355 32 H 3.117407 4.442468 5.132791 6.640830 7.573793 33 H 1.077581 2.830805 3.658671 4.710733 5.873549 34 H 4.603841 2.599574 1.920297 2.527233 3.068565 35 H 4.668595 2.762350 2.159361 1.090497 2.156212 36 H 7.948888 5.591257 5.831104 4.937208 5.689541 37 H 8.607058 6.406926 6.778220 6.291639 7.028666 38 H 10.224494 8.199137 8.518515 8.249808 8.826491 39 H 9.038689 7.190345 6.928543 7.044338 7.142348 40 H 7.165418 5.052553 4.618490 4.582893 4.722859 41 H 4.418938 3.873269 2.715411 3.788723 3.673364 42 H 5.406022 6.148922 5.411201 6.114231 6.043618 43 H 4.481827 5.046264 4.675635 5.087274 5.452007 44 H 2.665274 1.087374 2.178347 2.673551 4.141056 45 H 3.283888 1.087797 2.157248 2.833812 4.199326 46 H 6.142456 4.161617 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807264 4.235993 2.801833 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466034 4.221482 0.000000 21 C 4.709604 3.022228 2.496052 3.710363 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193555 5.732096 10.294083 6.750919 27 C 4.835445 7.200588 6.552165 10.588690 7.394052 28 C 6.077621 8.476371 7.895282 11.935720 8.770101 29 C 6.520180 8.906952 8.515509 12.945050 9.535679 30 C 5.821421 8.120836 7.908251 12.713396 9.053195 31 C 4.491694 6.768293 6.556202 11.450787 7.717606 32 H 7.019724 8.422454 7.637390 9.956742 7.914731 33 H 5.498910 7.237814 7.041702 11.446386 8.022511 34 H 2.529523 4.276033 3.264161 7.120496 3.851951 35 H 2.116088 4.252485 4.323020 9.779634 5.689178 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814706 2.731866 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663075 3.397058 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756429 4.016532 2.671388 4.586374 2.141197 41 H 4.860431 7.124750 6.299119 9.863625 6.960384 42 H 7.577932 9.966657 9.588024 13.970049 10.605073 43 H 6.461998 8.660898 8.591091 13.577664 9.806506 44 H 3.060621 4.679175 4.609141 9.551301 5.750802 45 H 2.612793 3.914373 3.434871 7.858014 4.297239 46 H 2.746477 4.795082 4.156547 8.492996 5.033075 47 H 2.700465 4.527348 4.398589 9.380571 5.563002 48 H 3.426835 5.714415 5.382090 10.167999 6.486017 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006718 9.053887 9.029220 7.937270 6.724694 27 C 8.714695 9.636466 9.416520 8.208719 7.112203 28 C 10.091509 11.018844 10.782765 9.556895 8.479010 29 C 10.813081 11.837582 11.731426 10.566281 9.411068 30 C 10.258625 11.376339 11.430814 10.364257 9.128773 31 C 8.899553 10.035880 10.144049 9.126359 7.864623 32 H 8.766207 9.322826 9.097485 8.272142 7.647456 33 H 8.957886 10.007948 10.220214 9.410097 8.289050 34 H 5.171735 6.047482 5.879180 4.757101 3.587610 35 H 6.790272 8.055141 8.380817 7.520634 6.149032 36 H 2.920027 4.238646 5.259847 5.269688 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304933 9.114507 8.760835 7.496313 6.497340 42 H 11.888732 12.904880 12.773581 11.589035 10.452535 43 H 10.959302 12.127322 12.268068 11.252493 9.987176 44 H 6.678133 7.855396 8.218809 7.485619 6.241802 45 H 5.251067 6.310047 6.565219 5.828787 4.665941 46 H 6.391693 7.365621 7.231925 6.067381 4.845278 47 H 6.770582 7.910637 8.043876 7.063520 5.760929 48 H 7.795466 8.883876 8.868123 7.746121 6.474164 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219413 5.217202 5.837716 6.421932 6.417074 33 H 3.299346 4.156628 4.572539 4.310196 3.475502 34 H 3.183460 3.589354 4.971577 5.853323 5.616079 35 H 2.703267 3.936447 4.873790 4.939439 4.025439 36 H 7.237580 8.269566 9.538229 9.933409 9.099128 37 H 8.289501 9.135557 10.493393 11.097885 10.419954 38 H 10.022310 10.652031 12.034719 12.820193 12.310168 39 H 8.176302 8.266921 9.568601 10.673201 10.610436 40 H 5.921114 6.188408 7.535820 8.523249 8.337656 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145557 5.204555 4.236071 45 H 3.446106 4.434944 5.672227 6.126195 5.453391 46 H 3.356478 3.618673 4.725460 5.487674 5.321956 47 H 3.999975 4.622961 5.535493 5.919130 5.450318 48 H 2.664984 3.048434 3.806706 4.220466 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842028 0.000000 33 H 2.878342 4.148060 0.000000 34 H 4.418748 5.252814 5.157678 0.000000 35 H 2.790453 7.032585 4.431225 3.528521 0.000000 36 H 7.750780 9.266377 8.091047 5.310257 5.194025 37 H 9.043792 9.166863 9.002307 5.702551 6.803444 38 H 10.955899 10.101526 10.795763 7.067892 8.924631 39 H 9.443345 8.329756 9.800551 5.026531 8.055901 40 H 7.130452 7.186696 7.784783 2.795191 5.600137 41 H 3.357011 5.088612 4.841898 3.145995 4.416490 42 H 3.376703 7.120432 5.082393 6.901673 5.937983 43 H 2.127786 7.110597 3.742437 6.533516 4.513870 44 H 2.948576 5.147012 2.581325 3.520633 2.464787 45 H 4.132131 4.646100 3.732571 2.361641 3.245271 46 H 4.347502 7.416411 6.336807 2.607514 3.053049 47 H 4.501467 8.586351 6.694001 3.903172 2.518048 48 H 3.199102 7.636114 5.733029 3.698600 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198203 8.838691 10.154467 7.450108 5.522672 42 H 10.988247 12.176646 13.891995 11.657947 9.545081 43 H 9.585847 11.034338 13.026405 11.553253 9.242466 44 H 5.546347 6.652827 8.645549 8.045824 5.849816 45 H 4.817960 5.401877 7.141786 6.379211 4.346155 46 H 5.810461 6.836004 8.392479 6.285598 3.953910 47 H 5.427332 6.972957 8.846544 7.466375 5.083453 48 H 6.717027 8.086098 9.876449 7.999745 5.623557 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213779 4.689125 0.000000 45 H 4.473071 7.183198 6.118077 1.769820 0.000000 46 H 3.387627 6.440854 6.183996 4.647814 4.310883 47 H 4.739937 6.824274 6.074692 4.784561 4.893270 48 H 3.332807 5.111111 4.706334 4.428246 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115068496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717042649 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000027 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 -0.000001773 -0.000001658 2 9 0.000000170 -0.000000597 -0.000000764 3 9 0.000002571 0.000001671 0.000000925 4 8 0.000000652 0.000000431 0.000000431 5 7 -0.000001214 0.000000403 0.000000594 6 7 -0.000001080 0.000001009 0.000001381 7 7 -0.000001280 0.000001182 0.000001498 8 7 0.000000207 -0.000000595 -0.000000509 9 7 -0.000001208 0.000000340 0.000000990 10 6 -0.000001352 0.000001232 0.000001936 11 6 -0.000001306 0.000000407 0.000001134 12 6 -0.000000712 -0.000000122 0.000000247 13 6 0.000000193 0.000000184 -0.000000147 14 6 0.000000602 -0.000000641 -0.000000865 15 6 0.000001561 -0.000000372 -0.000000963 16 6 -0.000000093 -0.000000648 -0.000001368 17 6 -0.000000527 -0.000001528 -0.000001292 18 6 -0.000000742 -0.000000878 -0.000000404 19 6 -0.000001119 0.000000535 0.000000531 20 6 -0.000000773 -0.000000680 -0.000000793 21 6 -0.000001189 -0.000000872 -0.000000541 22 6 -0.000001380 -0.000000779 -0.000000187 23 6 -0.000001018 -0.000000154 0.000000167 24 6 -0.000000306 0.000000330 0.000000460 25 6 -0.000000154 0.000000084 0.000000176 26 6 0.000000924 0.000000379 0.000000043 27 6 0.000001418 0.000000887 0.000000649 28 6 0.000001759 0.000001149 0.000000726 29 6 0.000001691 0.000000890 0.000000182 30 6 0.000000873 0.000000256 0.000000046 31 6 0.000000578 0.000000133 -0.000000177 32 1 -0.000001480 0.000001725 0.000002330 33 1 -0.000001040 0.000000121 0.000000537 34 1 0.000000394 0.000000370 0.000000226 35 1 0.000000474 -0.000000929 -0.000001045 36 1 -0.000001093 -0.000001936 -0.000001808 37 1 -0.000001751 -0.000001356 -0.000000911 38 1 -0.000001983 -0.000000899 -0.000000310 39 1 0.000000105 0.000000728 0.000000780 40 1 0.000000367 0.000000250 0.000000106 41 1 0.000001553 0.000001170 0.000000803 42 1 0.000002084 0.000000984 0.000000406 43 1 0.000001011 -0.000000120 -0.000000372 44 1 -0.000000770 -0.000000580 -0.000000318 45 1 -0.000001052 -0.000000249 0.000000161 46 1 0.000001850 -0.000000102 -0.000000665 47 1 0.000001833 -0.000000815 -0.000001479 48 1 0.000002037 -0.000000223 -0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000062 Search for a local minimum. Step number 190 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 DE= 1.09D-11 DEPred=-1.38D-11 R=-7.92D-01 Trust test=-7.92D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00092 0.00262 0.00332 0.00614 0.00678 Eigenvalues --- 0.00761 0.00813 0.00956 0.01326 0.01575 Eigenvalues --- 0.01689 0.01722 0.01762 0.01921 0.01991 Eigenvalues --- 0.02037 0.02099 0.02127 0.02152 0.02172 Eigenvalues --- 0.02177 0.02208 0.02232 0.02289 0.02296 Eigenvalues --- 0.02319 0.02365 0.02465 0.02721 0.02862 Eigenvalues --- 0.02953 0.03425 0.04023 0.04292 0.04637 Eigenvalues --- 0.04733 0.05104 0.05370 0.05450 0.05531 Eigenvalues --- 0.05672 0.05806 0.06022 0.06462 0.07034 Eigenvalues --- 0.08200 0.08456 0.08704 0.09174 0.11307 Eigenvalues --- 0.12348 0.13447 0.13651 0.13856 0.13934 Eigenvalues --- 0.14465 0.14785 0.15129 0.15258 0.15330 Eigenvalues --- 0.15536 0.15822 0.15929 0.16381 0.16816 Eigenvalues --- 0.17961 0.18682 0.19779 0.20203 0.20468 Eigenvalues --- 0.20719 0.21506 0.22050 0.22144 0.22354 Eigenvalues --- 0.23051 0.23101 0.23433 0.23687 0.24191 Eigenvalues --- 0.24705 0.24809 0.25870 0.26891 0.27575 Eigenvalues --- 0.28877 0.29486 0.30674 0.30965 0.32661 Eigenvalues --- 0.33911 0.34100 0.35270 0.35931 0.36629 Eigenvalues --- 0.37541 0.38002 0.38989 0.39808 0.42279 Eigenvalues --- 0.42674 0.43305 0.43781 0.44665 0.45333 Eigenvalues --- 0.45536 0.45745 0.46103 0.46548 0.46988 Eigenvalues --- 0.47779 0.47841 0.48630 0.48833 0.49346 Eigenvalues --- 0.49804 0.49972 0.50696 0.51557 0.52369 Eigenvalues --- 0.53595 0.53884 0.54355 0.55184 0.57252 Eigenvalues --- 0.58566 0.59594 0.59916 0.61084 0.62086 Eigenvalues --- 0.62941 0.63581 0.64152 0.65758 0.68609 Eigenvalues --- 0.72087 0.75251 1.32821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.56510554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.22221531D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.756802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904997 8.064257 6.675679 2 9 0 -1.752083 11.004202 3.035852 3 9 0 2.296312 9.258780 -0.100034 4 8 0 1.182301 8.323110 4.443768 5 7 0 1.088871 11.261553 5.002155 6 7 0 2.345382 11.047034 5.440341 7 7 0 2.230174 12.965978 4.247757 8 7 0 -0.469175 7.321272 6.504813 9 7 0 3.560765 4.031847 12.060179 10 6 0 2.985818 12.095770 4.963097 11 6 0 1.043364 12.403348 4.290506 12 6 0 0.041208 10.303147 5.229383 13 6 0 0.060703 9.131446 4.219258 14 6 0 -1.251238 8.299385 4.378404 15 6 0 -1.236362 7.070977 3.468124 16 6 0 -1.416646 7.872528 5.805725 17 6 0 -2.172764 7.350928 8.051043 18 6 0 -0.872585 7.022500 7.785899 19 6 0 2.813044 4.542563 11.337327 20 6 0 0.073907 6.393685 8.712182 21 6 0 -0.174361 6.353313 10.086975 22 6 0 0.717539 5.746425 10.949452 23 6 0 1.888251 5.170107 10.448215 24 6 0 2.150199 5.213592 9.076946 25 6 0 1.249507 5.820111 8.221400 26 6 0 0.169080 9.642183 2.794993 27 6 0 1.207092 9.216997 1.972980 28 6 0 1.289286 9.684014 0.674066 29 6 0 0.369476 10.570369 0.144969 30 6 0 -0.666694 11.007043 0.957909 31 6 0 -0.744666 10.537905 2.253327 32 1 0 4.037236 12.242233 5.144323 33 1 0 0.133755 12.770103 3.844095 34 1 0 1.064422 7.914946 5.314801 35 1 0 -2.087817 8.945206 4.109636 36 1 0 -2.732577 7.191855 8.956071 37 1 0 -1.064060 6.817161 10.490094 38 1 0 0.522152 5.721129 12.011690 39 1 0 3.056757 4.769694 8.691770 40 1 0 1.444453 5.849710 7.159630 41 1 0 1.945715 8.532841 2.358652 42 1 0 0.472461 10.911530 -0.874153 43 1 0 -1.409205 11.707133 0.604460 44 1 0 -0.910994 10.826167 5.183064 45 1 0 0.174140 9.901058 6.231359 46 1 0 -0.369845 6.455003 3.699071 47 1 0 -2.138613 6.477991 3.608791 48 1 0 -1.178044 7.372882 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818799 0.000000 3 F 8.625009 5.410156 0.000000 4 O 4.664165 4.216763 4.771021 0.000000 5 N 5.382784 3.464621 5.612607 2.992486 0.000000 6 N 6.163562 4.751065 5.822028 3.125008 1.347904 7 N 7.502777 4.601701 5.714103 4.763683 2.185578 8 N 2.552343 5.219532 7.417942 2.824705 4.495698 9 N 9.330555 12.580881 13.296258 9.059898 10.401665 10 C 7.340827 5.230058 5.844590 4.213709 2.072644 11 C 6.332955 3.368425 5.543918 4.085479 1.346184 12 C 3.972975 2.918723 5.880381 2.416574 1.437975 13 C 3.996032 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060935 5.793268 2.434533 3.826175 15 C 3.749581 3.990375 5.477044 2.893035 5.031987 16 C 1.734580 4.194293 7.112365 2.968581 4.290551 17 C 1.713660 6.218965 9.489605 5.021358 5.935231 18 C 2.539399 6.260225 8.788106 4.133278 5.437473 19 C 8.174918 11.467679 12.382365 8.029509 9.394254 20 C 3.976434 7.537362 9.529061 4.813583 6.204079 21 C 4.692616 8.592922 10.877551 6.129145 7.179273 22 C 6.063023 9.816737 11.701295 7.012791 8.119413 23 C 6.751545 10.110975 11.320306 6.818590 8.210012 24 C 6.280715 9.233298 10.030048 5.663239 7.369408 25 C 4.968436 7.923021 9.064575 4.532111 6.324448 26 C 5.196106 2.367273 3.612935 2.342013 2.887895 27 C 6.352438 3.616700 2.342122 2.627631 3.656513 28 C 7.498999 4.070732 1.339461 4.009259 4.610981 29 C 7.723532 3.611985 2.343712 4.918387 4.958580 30 C 6.809029 2.344339 3.599315 4.772158 4.416187 31 C 5.508462 1.358186 4.052409 3.662860 3.382540 32 H 8.245916 6.284472 6.279737 4.899077 3.110434 33 H 6.276692 2.707037 5.706330 4.608124 2.128162 34 H 4.198878 4.761283 5.713482 0.969119 3.361269 35 H 2.833449 2.346315 6.086069 3.345492 4.031551 36 H 2.447652 7.109454 10.562904 6.080040 6.841005 37 H 4.415208 8.577319 11.375606 6.623600 7.382764 38 H 6.760815 10.660613 12.741918 8.029915 8.952712 39 H 7.103610 9.694505 9.900807 5.846868 7.722051 40 H 4.904706 7.334315 8.065367 3.682708 5.836881 41 H 6.510430 4.498882 2.587479 2.230358 3.894632 42 H 8.747237 4.499481 2.580170 5.956851 5.918909 43 H 7.236549 2.554085 4.496843 5.736533 5.077268 44 H 3.719153 2.312930 6.376099 3.345704 2.054689 45 H 3.612803 3.890825 6.708403 2.588782 2.049054 46 H 4.228107 4.800589 5.422432 2.540385 5.189298 47 H 3.536861 4.578673 6.415351 3.889746 5.936378 48 H 4.640889 3.726992 4.690212 3.248686 5.187290 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789168 6.651578 0.000000 9 N 9.721742 11.942492 7.610705 0.000000 10 C 1.318245 1.356455 6.091773 10.757603 0.000000 11 C 2.203851 1.314115 5.746166 11.695605 2.078488 12 C 2.430450 3.584108 3.283107 9.918482 3.457620 13 C 3.221844 4.405798 2.963319 9.986811 4.230463 14 C 4.648974 5.823606 2.467781 10.018829 5.719008 15 C 5.703294 6.883003 3.142086 10.299134 6.731293 16 C 4.935975 6.455214 1.300119 8.868126 6.158530 17 C 6.394577 8.085767 2.300853 7.743567 7.658976 18 C 5.661610 7.580929 1.375931 6.846025 6.970908 19 C 8.792116 11.025228 6.468955 1.158634 9.884918 20 C 6.125210 8.232595 2.455165 5.380106 7.419478 21 C 7.069040 9.143609 3.722330 4.820156 8.319656 22 C 7.816434 9.966079 4.862433 3.501061 9.016415 23 C 7.734730 9.966855 5.073006 2.586768 8.902583 24 C 6.876921 9.133836 4.233120 3.505124 8.061414 25 C 6.021292 8.234984 2.855525 4.824523 7.281155 26 C 3.702399 4.172079 4.422302 11.350025 4.319118 27 C 4.082564 4.502906 5.190487 11.583486 4.515751 28 C 5.068583 4.942451 6.532407 12.913178 5.204860 29 C 5.672069 5.102353 7.190798 13.960975 5.690909 30 C 5.400592 4.801288 6.662737 13.776254 5.528807 31 C 4.468183 4.327004 5.338328 12.531555 4.866858 32 H 2.092486 2.143154 6.809884 10.745536 1.076928 33 H 3.226184 2.143895 6.093661 12.474196 3.137062 34 H 3.386236 5.292493 2.029901 8.173758 4.614624 35 H 5.083474 5.901757 3.315726 10.920564 6.032929 36 H 7.280688 8.951961 3.338922 7.695927 8.525976 37 H 7.417286 9.360913 4.060847 5.622468 8.649447 38 H 8.652864 10.755642 5.819698 3.476951 9.817758 39 H 7.105128 9.360104 4.870885 3.484914 8.220671 40 H 5.547955 7.729012 2.501250 5.639041 6.798076 41 H 3.997212 4.827249 4.948761 10.816051 4.534249 42 H 6.587794 5.791742 8.259889 14.972128 6.464741 43 H 6.157792 5.301263 7.411721 14.657563 6.202015 44 H 3.273982 3.914144 3.771805 10.651485 4.104318 45 H 2.579392 4.189950 2.672812 8.938234 3.785603 46 H 5.611705 7.032350 2.938107 9.551414 6.684048 47 H 6.658599 7.847837 3.447476 10.482963 7.723560 48 H 5.917156 6.798901 4.142327 11.246172 6.789025 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477774 17 C 7.071921 4.645324 4.779246 3.903468 4.685977 18 C 6.696429 4.258338 4.247306 3.658530 4.333344 19 C 10.704270 8.841629 8.905062 8.891497 9.204071 20 C 7.523770 5.235920 5.261357 4.916232 5.447539 21 C 8.466689 6.264492 6.496412 6.126552 6.741816 22 C 9.421378 7.344409 7.562097 7.319314 7.844899 23 C 9.536823 7.549562 7.604738 7.516075 7.880240 24 C 8.707910 6.719759 6.581239 6.570251 6.810107 25 C 7.670296 5.523565 5.328727 5.212403 5.507980 26 C 3.259595 2.525762 1.516947 2.515472 3.006572 27 C 3.943421 3.625351 2.523350 3.559700 3.579291 28 C 4.531434 4.763605 3.792510 4.700381 4.584061 29 C 4.582511 5.102002 4.331937 5.070114 5.086042 30 C 3.997520 4.386579 3.831888 4.401464 4.703011 31 C 3.290445 3.087007 2.547868 3.127864 3.706357 32 H 3.117408 4.442469 5.132792 6.640831 7.573795 33 H 1.077581 2.830805 3.658676 4.710733 5.873552 34 H 4.603844 2.599571 1.920296 2.527235 3.068567 35 H 4.668593 2.762351 2.159361 1.090497 2.156212 36 H 7.948892 5.591263 5.831107 4.937208 5.689537 37 H 8.607068 6.406934 6.778229 6.291643 7.028668 38 H 10.224500 8.199140 8.518520 8.249810 8.826493 39 H 9.038670 7.190324 6.928533 7.044336 7.142356 40 H 7.165397 5.052529 4.618478 4.582890 4.722868 41 H 4.418950 3.873271 2.715411 3.788721 3.673362 42 H 5.406029 6.148923 5.411200 6.114229 6.043616 43 H 4.481824 5.046265 4.675635 5.087274 5.452008 44 H 2.665272 1.087374 2.178347 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142456 4.161614 2.760311 2.154088 1.087939 47 H 6.760146 4.691456 3.500069 2.167306 1.088796 48 H 5.807271 4.235996 2.801837 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709606 3.022229 2.496052 3.710362 1.397613 22 C 5.960956 4.396482 3.763632 2.447626 2.416316 23 C 6.306992 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193557 5.732098 10.294082 6.750920 27 C 4.835445 7.200590 6.552168 10.588693 7.394055 28 C 6.077620 8.476371 7.895284 11.935723 8.770104 29 C 6.520179 8.906952 8.515510 12.945051 9.535680 30 C 5.821419 8.120836 7.908250 12.713394 9.053193 31 C 4.491694 6.768293 6.556202 11.450785 7.717605 32 H 7.019729 8.422469 7.637400 9.956750 7.914740 33 H 5.498906 7.237810 7.041696 11.446376 8.022503 34 H 2.529527 4.276040 3.264167 7.120497 3.851955 35 H 2.116087 4.252485 4.323020 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927953 37 H 4.814710 2.731867 2.718730 4.574225 2.152968 38 H 6.848464 5.060192 4.636395 2.663074 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396345 40 H 3.756427 4.016533 2.671388 4.586374 2.141197 41 H 4.860431 7.124753 6.299123 9.863629 6.960387 42 H 7.577930 9.966656 9.588025 13.970051 10.605074 43 H 6.461997 8.660898 8.591090 13.577662 9.806504 44 H 3.060616 4.679172 4.609133 9.551288 5.750791 45 H 2.612795 3.914380 3.434869 7.858003 4.297232 46 H 2.746481 4.795087 4.156557 8.493007 5.033086 47 H 2.700461 4.527339 4.398586 9.380569 5.562999 48 H 3.426836 5.714412 5.382094 10.168008 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382415 0.000000 26 C 8.006723 9.053891 9.029220 7.937265 6.724689 27 C 8.714701 9.636472 9.416523 8.208717 7.112200 28 C 10.091515 11.018850 10.782768 9.556895 8.479008 29 C 10.813085 11.837586 11.731427 10.566279 9.411065 30 C 10.258627 11.376341 11.430812 10.364252 9.128767 31 C 8.899555 10.035881 10.144047 9.126353 7.864617 32 H 8.766227 9.322845 9.097493 8.272136 7.647450 33 H 8.957883 10.007945 10.220205 9.410082 8.289035 34 H 5.171743 6.047488 5.879182 4.757096 3.587605 35 H 6.790273 8.055142 8.380816 7.520631 6.149029 36 H 2.920028 4.238648 5.259849 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148093 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114514 8.760839 7.496312 6.497340 42 H 11.888736 12.904884 12.773583 11.589033 10.452533 43 H 10.959303 12.127323 12.268066 11.252487 9.987170 44 H 6.678128 7.855389 8.218796 7.485601 6.241783 45 H 5.251069 6.310045 6.565208 5.828767 4.665921 46 H 6.391703 7.365630 7.231936 6.067393 4.845291 47 H 6.770576 7.910632 8.043875 7.063522 5.760932 48 H 7.795471 8.883882 8.868131 7.746131 6.474173 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382614 0.000000 30 C 2.436440 2.783111 2.378410 1.387517 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219410 5.217201 5.837714 6.421925 6.417064 33 H 3.299356 4.156644 4.572558 4.310212 3.475510 34 H 3.183459 3.589353 4.971577 5.853322 5.616078 35 H 2.703266 3.936445 4.873787 4.939436 4.025437 36 H 7.237582 8.269568 9.538230 9.933408 9.099127 37 H 8.289509 9.135566 10.493402 11.097892 10.419959 38 H 10.022316 10.652039 12.034727 12.820199 12.310171 39 H 8.176294 8.266916 9.568597 10.673196 10.610429 40 H 5.921104 6.188400 7.535814 8.523243 8.337647 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168975 5.145561 5.204559 4.236075 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356474 3.618665 4.725451 5.487666 5.321951 47 H 3.999978 4.622961 5.535493 5.919133 5.450324 48 H 2.664989 3.048438 3.806708 4.220467 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842018 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252818 5.157681 0.000000 35 H 2.790453 7.032584 4.431222 3.528522 0.000000 36 H 7.750781 9.266396 8.091044 5.310265 5.194024 37 H 9.043797 9.166891 9.002310 5.702563 6.803447 38 H 10.955902 10.101551 10.795763 7.067900 8.924632 39 H 9.443337 8.329740 9.800532 5.026522 8.055898 40 H 7.130443 7.186678 7.784763 2.795177 5.600133 41 H 3.357011 5.088616 4.841914 3.145995 4.416488 42 H 3.376704 7.120425 5.082409 6.901673 5.937980 43 H 2.127786 7.110584 3.742442 6.533516 4.513870 44 H 2.948578 5.147011 2.581322 3.520629 2.464787 45 H 4.132131 4.646102 3.732570 2.361636 3.245275 46 H 4.347500 7.416411 6.336808 2.607516 3.053048 47 H 4.501474 8.586353 6.694004 3.903171 2.518050 48 H 3.199107 7.636120 5.733037 3.698607 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.700330 2.456137 0.000000 39 H 6.281170 4.940366 4.283843 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198206 8.838701 10.154476 7.450105 5.522666 42 H 10.988246 12.176653 13.892001 11.657942 9.545075 43 H 9.585847 11.034343 13.026407 11.553245 9.242458 44 H 5.546347 6.652828 8.645545 8.045802 5.849792 45 H 4.817970 5.401887 7.141789 6.379185 4.346125 46 H 5.810464 6.836014 8.392488 6.285611 3.953925 47 H 5.427320 6.972950 8.846537 7.466379 5.083460 48 H 6.717022 8.086101 9.876454 7.999757 5.623569 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625736 6.213784 4.689129 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387618 6.440846 6.183993 4.647811 4.310881 47 H 4.739936 6.824277 6.074699 4.784560 4.893268 48 H 3.332812 5.111111 4.706335 4.428248 4.766203 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113706112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715680296 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000397 -0.000001638 -0.000001628 2 9 -0.000000167 -0.000000520 -0.000000544 3 9 0.000002528 0.000001739 0.000001004 4 8 0.000000508 0.000000373 0.000000539 5 7 -0.000001035 0.000000274 0.000000832 6 7 -0.000001465 0.000001025 0.000001426 7 7 -0.000001216 0.000001267 0.000001592 8 7 0.000000190 -0.000000561 -0.000000537 9 7 -0.000001050 0.000000424 0.000001026 10 6 -0.000001277 0.000001296 0.000001656 11 6 -0.000001147 0.000000330 0.000001178 12 6 -0.000000671 -0.000000038 0.000000082 13 6 0.000000413 0.000000209 -0.000000050 14 6 0.000000531 -0.000000490 -0.000000856 15 6 0.000001504 -0.000000390 -0.000000987 16 6 0.000000237 -0.000001032 -0.000000893 17 6 -0.000000745 -0.000001572 -0.000001370 18 6 -0.000000559 -0.000000795 -0.000001060 19 6 -0.000001122 0.000000195 0.000000726 20 6 -0.000000479 -0.000000668 -0.000000556 21 6 -0.000001461 -0.000000724 -0.000000795 22 6 -0.000001505 -0.000000640 0.000000014 23 6 -0.000000828 -0.000000088 0.000000037 24 6 -0.000000315 0.000000353 0.000000096 25 6 -0.000000229 -0.000000031 0.000000118 26 6 0.000000902 0.000000462 0.000000106 27 6 0.000001348 0.000000920 0.000000465 28 6 0.000001595 0.000001250 0.000000749 29 6 0.000001920 0.000000747 0.000000356 30 6 0.000001080 0.000000258 -0.000000297 31 6 0.000000920 -0.000000224 -0.000000352 32 1 -0.000001549 0.000001724 0.000002349 33 1 -0.000001070 0.000000096 0.000000478 34 1 0.000000398 0.000000352 0.000000234 35 1 0.000000427 -0.000000856 -0.000001113 36 1 -0.000001133 -0.000001873 -0.000001634 37 1 -0.000001796 -0.000001377 -0.000000949 38 1 -0.000002002 -0.000000899 -0.000000235 39 1 0.000000062 0.000000729 0.000000812 40 1 0.000000360 0.000000222 0.000000239 41 1 0.000001465 0.000001215 0.000000747 42 1 0.000001990 0.000000968 0.000000458 43 1 0.000000935 -0.000000057 -0.000000320 44 1 -0.000000851 -0.000000601 -0.000000268 45 1 -0.000001033 -0.000000160 0.000000128 46 1 0.000001833 -0.000000143 -0.000000642 47 1 0.000001885 -0.000000826 -0.000001537 48 1 0.000002068 -0.000000225 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002528 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000076 Search for a local minimum. Step number 191 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 DE= -1.27D-11 DEPred=-4.76D-12 R= 2.68D+00 Trust test= 2.68D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00183 0.00300 0.00360 0.00637 0.00730 Eigenvalues --- 0.00772 0.00831 0.01127 0.01448 0.01524 Eigenvalues --- 0.01674 0.01717 0.01804 0.01891 0.01957 Eigenvalues --- 0.02055 0.02110 0.02121 0.02151 0.02161 Eigenvalues --- 0.02184 0.02211 0.02244 0.02295 0.02304 Eigenvalues --- 0.02317 0.02386 0.02428 0.02650 0.02740 Eigenvalues --- 0.03000 0.03586 0.03946 0.04329 0.04654 Eigenvalues --- 0.04866 0.04903 0.05354 0.05423 0.05532 Eigenvalues --- 0.05602 0.05828 0.05975 0.06452 0.07117 Eigenvalues --- 0.08036 0.08434 0.08543 0.09280 0.11312 Eigenvalues --- 0.12332 0.13554 0.13748 0.13814 0.13989 Eigenvalues --- 0.14512 0.14792 0.15038 0.15244 0.15421 Eigenvalues --- 0.15550 0.15773 0.15927 0.16401 0.16701 Eigenvalues --- 0.18129 0.18372 0.19498 0.20156 0.20342 Eigenvalues --- 0.20809 0.21599 0.22119 0.22225 0.22313 Eigenvalues --- 0.22760 0.23016 0.23301 0.23644 0.24202 Eigenvalues --- 0.24780 0.24873 0.25808 0.27237 0.27614 Eigenvalues --- 0.28751 0.29155 0.30239 0.30733 0.33315 Eigenvalues --- 0.34047 0.34425 0.34845 0.35908 0.36543 Eigenvalues --- 0.37544 0.37752 0.38998 0.39554 0.42158 Eigenvalues --- 0.42822 0.43205 0.43817 0.44851 0.45314 Eigenvalues --- 0.45509 0.46429 0.46520 0.46630 0.47178 Eigenvalues --- 0.48082 0.48189 0.48636 0.48960 0.49299 Eigenvalues --- 0.49761 0.49952 0.50873 0.51794 0.52412 Eigenvalues --- 0.53446 0.54311 0.55202 0.57284 0.58003 Eigenvalues --- 0.58470 0.59554 0.60092 0.61510 0.62139 Eigenvalues --- 0.63046 0.63939 0.64042 0.65621 0.67329 Eigenvalues --- 0.71901 0.75361 1.32068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.69355455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82878927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98503 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00000 -0.00000 3.14442 A85 3.14250 0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D3 0.00628 -0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 -0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95341 0.00000 0.00000 -0.00000 -0.00000 -0.95341 D7 -3.03070 -0.00000 0.00000 -0.00000 -0.00000 -3.03070 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07641 D10 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D11 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D12 -3.07211 0.00000 0.00000 0.00000 0.00000 -3.07211 D13 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D14 -1.41113 -0.00000 0.00000 -0.00000 -0.00000 -1.41113 D15 2.73448 -0.00000 0.00000 -0.00000 -0.00000 2.73448 D16 0.68389 0.00000 0.00000 -0.00000 -0.00000 0.68389 D17 1.64417 -0.00000 0.00000 -0.00000 -0.00000 1.64417 D18 -0.49341 -0.00000 0.00000 -0.00000 -0.00000 -0.49341 D19 -2.54400 -0.00000 0.00000 -0.00000 -0.00000 -2.54400 D20 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00234 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D26 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D28 0.01033 -0.00000 0.00000 0.00000 0.00000 0.01033 D29 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.20655 0.00000 0.00000 -0.00000 -0.00000 1.20655 D31 -2.96044 -0.00000 0.00000 -0.00000 -0.00000 -2.96044 D32 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85145 D33 -2.96093 0.00000 0.00000 -0.00000 -0.00000 -2.96093 D34 -0.84474 -0.00000 0.00000 -0.00000 -0.00000 -0.84474 D35 1.26426 -0.00000 0.00000 -0.00000 -0.00000 1.26425 D36 -0.87818 0.00000 0.00000 -0.00000 -0.00000 -0.87819 D37 1.23801 -0.00000 0.00000 -0.00000 -0.00000 1.23800 D38 -2.93618 -0.00000 0.00000 -0.00000 -0.00000 -2.93619 D39 -0.96035 -0.00000 0.00000 0.00000 0.00000 -0.96035 D40 1.16495 -0.00000 0.00000 -0.00000 -0.00000 1.16495 D41 -3.05618 -0.00000 0.00000 -0.00000 -0.00000 -3.05618 D42 -3.07239 0.00000 0.00000 0.00000 0.00000 -3.07239 D43 -0.94709 -0.00000 0.00000 -0.00000 -0.00000 -0.94709 D44 1.11497 -0.00000 0.00000 -0.00000 -0.00000 1.11497 D45 1.08631 0.00000 0.00000 0.00000 0.00000 1.08631 D46 -3.07157 -0.00000 0.00000 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0.00780 -0.00000 0.00000 -0.00000 -0.00000 0.00780 D84 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D85 0.00616 -0.00000 0.00000 0.00000 0.00000 0.00616 D86 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D87 -3.11500 -0.00000 0.00000 0.00000 0.00000 -3.11500 D88 0.01678 -0.00000 0.00000 -0.00000 -0.00000 0.01678 D89 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D90 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D91 0.00901 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D92 -3.12998 -0.00000 0.00000 -0.00000 -0.00000 -3.12998 D93 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D94 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D95 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D97 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D100 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13456 0.00000 0.00000 0.00000 0.00000 3.13456 D102 -0.01706 -0.00000 0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.782774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064254 6.675678 2 9 0 -1.752090 11.004197 3.035851 3 9 0 2.296317 9.258793 -0.100031 4 8 0 1.182298 8.323107 4.443767 5 7 0 1.088871 11.261549 5.002160 6 7 0 2.345379 11.047028 5.440350 7 7 0 2.230181 12.965969 4.247762 8 7 0 -0.469176 7.321268 6.504810 9 7 0 3.560774 4.031865 12.060180 10 6 0 2.985821 12.095762 4.963106 11 6 0 1.043369 12.403343 4.290508 12 6 0 0.041205 10.303145 5.229383 13 6 0 0.060701 9.131445 4.219258 14 6 0 -1.251241 8.299384 4.378402 15 6 0 -1.236364 7.070976 3.468121 16 6 0 -1.416648 7.872525 5.805722 17 6 0 -2.172765 7.350925 8.051042 18 6 0 -0.872586 7.022497 7.785896 19 6 0 2.813049 4.542575 11.337328 20 6 0 0.073906 6.393683 8.712179 21 6 0 -0.174357 6.353322 10.086973 22 6 0 0.717545 5.746437 10.949451 23 6 0 1.888254 5.170112 10.448213 24 6 0 2.150196 5.213586 9.076944 25 6 0 1.249502 5.820101 8.221397 26 6 0 0.169079 9.642184 2.794994 27 6 0 1.207093 9.217002 1.972981 28 6 0 1.289289 9.684022 0.674069 29 6 0 0.369477 10.570375 0.144971 30 6 0 -0.666697 11.007044 0.957910 31 6 0 -0.744669 10.537903 2.253327 32 1 0 4.037238 12.242222 5.144335 33 1 0 0.133763 12.770097 3.844091 34 1 0 1.064420 7.914943 5.314800 35 1 0 -2.087820 8.945205 4.109635 36 1 0 -2.732576 7.191853 8.956070 37 1 0 -1.064053 6.817176 10.490091 38 1 0 0.522162 5.721149 12.011690 39 1 0 3.056750 4.769682 8.691767 40 1 0 1.444444 5.849692 7.159626 41 1 0 1.945717 8.532847 2.358653 42 1 0 0.472461 10.911537 -0.874151 43 1 0 -1.409210 11.707132 0.604461 44 1 0 -0.910996 10.826166 5.183061 45 1 0 0.174132 9.901056 6.231360 46 1 0 -0.369852 6.454997 3.699074 47 1 0 -2.138619 6.477995 3.608782 48 1 0 -1.178037 7.372882 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216764 4.771022 0.000000 5 N 5.382782 3.464629 5.612602 2.992486 0.000000 6 N 6.163557 4.751074 5.822028 3.125009 1.347904 7 N 7.502777 4.601713 5.714090 4.763680 2.185579 8 N 2.552343 5.219531 7.417943 2.824702 4.495696 9 N 9.330554 12.580876 13.296254 9.059893 10.401648 10 C 7.340824 5.230068 5.844583 4.213707 2.072644 11 C 6.332956 3.368436 5.543906 4.085475 1.346184 12 C 3.972973 2.918726 5.880379 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749582 3.990371 5.477051 2.893034 5.031987 16 C 1.734580 4.194291 7.112368 2.968580 4.290550 17 C 1.713660 6.218963 9.489607 5.021356 5.935228 18 C 2.539399 6.260223 8.788106 4.133275 5.437469 19 C 8.174917 11.467675 12.382362 8.029505 9.394241 20 C 3.976433 7.537360 9.529061 4.813580 6.204073 21 C 4.692614 8.592915 10.877547 6.129138 7.179259 22 C 6.063022 9.816731 11.701292 7.012785 8.119398 23 C 6.751544 10.110972 11.320304 6.818587 8.210001 24 C 6.280715 9.233299 10.030050 5.663239 7.369405 25 C 4.968435 7.923023 9.064578 4.532112 6.324449 26 C 5.196106 2.367273 3.612935 2.342014 2.887896 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009260 4.610979 29 C 7.723533 3.611985 2.343712 4.918388 4.958582 30 C 6.809029 2.344339 3.599315 4.772159 4.416192 31 C 5.508461 1.358186 4.052408 3.662861 3.382545 32 H 8.245912 6.284482 6.279731 4.899075 3.110434 33 H 6.276696 2.707046 5.706312 4.608119 2.128161 34 H 4.198877 4.761284 5.713483 0.969119 3.361267 35 H 2.833448 2.346312 6.086073 3.345493 4.031552 36 H 2.447653 7.109453 10.562906 6.080037 6.841001 37 H 4.415205 8.577309 11.375600 6.623591 7.382745 38 H 6.760813 10.660605 12.741912 8.029908 8.952692 39 H 7.103610 9.694509 9.900812 5.846871 7.722052 40 H 4.904706 7.334321 8.065375 3.682715 5.836890 41 H 6.510432 4.498883 2.587479 2.230359 3.894628 42 H 8.747238 4.499481 2.580169 5.956852 5.918910 43 H 7.236547 2.554084 4.496844 5.736533 5.077274 44 H 3.719154 2.312930 6.376093 3.345704 2.054689 45 H 3.612797 3.890826 6.708403 2.588785 2.049054 46 H 4.228102 4.800590 5.422447 2.540388 5.189301 47 H 3.536864 4.578664 6.415356 3.889747 5.936378 48 H 4.640892 3.726990 4.690213 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789163 6.651575 0.000000 9 N 9.721720 11.942469 7.610704 0.000000 10 C 1.318245 1.356455 6.091768 10.757577 0.000000 11 C 2.203851 1.314115 5.746164 11.695588 2.078488 12 C 2.430450 3.584108 3.283107 9.918473 3.457620 13 C 3.221845 4.405796 2.963318 9.986805 4.230462 14 C 4.648974 5.823606 2.467781 10.018828 5.719008 15 C 5.703294 6.883003 3.142085 10.299136 6.731292 16 C 4.935972 6.455214 1.300119 8.868125 6.158528 17 C 6.394569 8.085765 2.300854 7.743566 7.658970 18 C 5.661602 7.580925 1.375931 6.846025 6.970901 19 C 8.792096 11.025210 6.468954 1.158634 9.884896 20 C 6.125200 8.232587 2.455164 5.380106 7.419467 21 C 7.069020 9.143593 3.722329 4.820157 8.319636 22 C 7.816412 9.966060 4.862431 3.501061 9.016392 23 C 7.734713 9.966840 5.073005 2.586768 8.902565 24 C 6.876915 9.133830 4.233120 3.505124 8.061406 25 C 6.021290 8.234983 2.855526 4.824523 7.281152 26 C 3.702402 4.172077 4.422302 11.350020 4.319118 27 C 4.082565 4.502898 5.190487 11.583481 4.515747 28 C 5.068585 4.942443 6.532407 12.913174 5.204858 29 C 5.672075 5.102351 7.190798 13.960971 5.690912 30 C 5.400600 4.801294 6.662736 13.776249 5.528814 31 C 4.468190 4.327009 5.338327 12.531550 4.866865 32 H 2.092486 2.143154 6.809878 10.745505 1.076927 33 H 3.226183 2.143895 6.093660 12.474182 3.137061 34 H 3.386233 5.292489 2.029899 8.173753 4.614619 35 H 5.083475 5.901759 3.315726 10.920562 6.032930 36 H 7.280679 8.951958 3.338923 7.695926 8.525969 37 H 7.417261 9.360893 4.060844 5.622469 8.649423 38 H 8.652838 10.755618 5.819696 3.476952 9.817730 39 H 7.105127 9.360103 4.870886 3.484914 8.220668 40 H 5.547963 7.729019 2.501252 5.639041 6.798082 41 H 3.997211 4.827238 4.948762 10.816047 4.534242 42 H 6.587800 5.791741 8.259889 14.972123 6.464745 43 H 6.157801 5.301272 7.411719 14.657557 6.202025 44 H 3.273982 3.914145 3.771808 10.651480 4.104318 45 H 2.579392 4.189951 2.672812 8.938226 3.785603 46 H 5.611708 7.032353 2.938102 9.551413 6.684051 47 H 6.658600 7.847836 3.447482 10.482975 7.723560 48 H 5.917152 6.798897 4.142324 11.246170 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477774 17 C 7.071920 4.645323 4.779245 3.903468 4.685977 18 C 6.696426 4.258336 4.247304 3.658529 4.333343 19 C 10.704256 8.841622 8.905058 8.891496 9.204073 20 C 7.523765 5.235917 5.261354 4.916231 5.447538 21 C 8.466676 6.264483 6.496406 6.126550 6.741816 22 C 9.421363 7.344399 7.562091 7.319313 7.844900 23 C 9.536812 7.549556 7.604734 7.516074 7.880241 24 C 8.707906 6.719760 6.581240 6.570252 6.810108 25 C 7.670297 5.523569 5.328730 5.212405 5.507980 26 C 3.259592 2.525762 1.516947 2.515473 3.006573 27 C 3.943412 3.625349 2.523350 3.559702 3.579295 28 C 4.531425 4.763603 3.792511 4.700383 4.584066 29 C 4.582508 5.102002 4.331937 5.070115 5.086044 30 C 3.997523 4.386580 3.831889 4.401464 4.703011 31 C 3.290448 3.087008 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132792 6.640831 7.573794 33 H 1.077581 2.830805 3.658672 4.710733 5.873550 34 H 4.603841 2.599572 1.920297 2.527236 3.068568 35 H 4.668595 2.762351 2.159362 1.090497 2.156212 36 H 7.948891 5.591261 5.831106 4.937208 5.689538 37 H 8.607051 6.406920 6.778219 6.291639 7.028667 38 H 10.224481 8.199127 8.518512 8.249808 8.826495 39 H 9.038670 7.190329 6.928537 7.044338 7.142356 40 H 7.165405 5.052540 4.618485 4.582893 4.722867 41 H 4.418940 3.873269 2.715411 3.788724 3.673367 42 H 5.406027 6.148923 5.411201 6.114230 6.043618 43 H 4.481830 5.046265 4.675635 5.087272 5.452006 44 H 2.665273 1.087374 2.178346 2.673550 4.141055 45 H 3.283888 1.087797 2.157248 2.833812 4.199326 46 H 6.142459 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712920 1.397101 26 C 3.835454 6.193556 5.732097 10.294078 6.750918 27 C 4.835446 7.200591 6.552168 10.588690 7.394054 28 C 6.077622 8.476372 7.895284 11.935720 8.770103 29 C 6.520180 8.906953 8.515509 12.945048 9.535679 30 C 5.821419 8.120835 7.908249 12.713391 9.053192 31 C 4.491693 6.768292 6.556201 11.450781 7.717603 32 H 7.019726 8.422462 7.637391 9.956724 7.914728 33 H 5.498908 7.237813 7.041696 11.446366 8.022501 34 H 2.529526 4.276038 3.264164 7.120492 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814706 2.731866 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663075 3.397058 39 H 6.161833 5.866956 4.619032 2.666451 3.396344 40 H 3.756429 4.016531 2.671388 4.586374 2.141196 41 H 4.860433 7.124754 6.299123 9.863626 6.960387 42 H 7.577931 9.966657 9.588024 13.970048 10.605073 43 H 6.461996 8.660896 8.591088 13.577657 9.806501 44 H 3.060619 4.679175 4.609135 9.551284 5.750792 45 H 2.612793 3.914376 3.434866 7.857996 4.297229 46 H 2.746477 4.795081 4.156550 8.493005 5.033081 47 H 2.700464 4.527344 4.398592 9.380581 5.563007 48 H 3.426835 5.714413 5.382092 10.168005 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006717 9.053885 9.029216 7.937266 6.724692 27 C 8.714696 9.636467 9.416520 8.208719 7.112203 28 C 10.091510 11.018845 10.782766 9.556896 8.479011 29 C 10.813080 11.837581 11.731424 10.566280 9.411068 30 C 10.258622 11.376336 11.430809 10.364253 9.128770 31 C 8.899549 10.035875 10.144044 9.126354 7.864619 32 H 8.766204 9.322819 9.097472 8.272126 7.647445 33 H 8.957874 10.007934 10.220198 9.410080 8.289037 34 H 5.171737 6.047482 5.879178 4.757096 3.587607 35 H 6.790270 8.055139 8.380815 7.520632 6.149030 36 H 2.920028 4.238647 5.259847 5.269688 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304936 9.114510 8.760837 7.496314 6.497343 42 H 11.888731 12.904879 12.773580 11.589035 10.452536 43 H 10.959296 12.127316 12.268063 11.252488 9.987172 44 H 6.678123 7.855383 8.218794 7.485604 6.241789 45 H 5.251058 6.310035 6.565203 5.828769 4.665926 46 H 6.391698 7.365627 7.231933 6.067390 4.845287 47 H 6.770586 7.910644 8.043885 7.063530 5.760938 48 H 7.795469 8.883880 8.868128 7.746127 6.474169 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219411 5.217198 5.837713 6.421930 6.417073 33 H 3.299348 4.156630 4.572542 4.310201 3.475506 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025437 36 H 7.237582 8.269568 9.538231 9.933409 9.099127 37 H 8.289500 9.135559 10.493394 11.097884 10.419951 38 H 10.022308 10.652032 12.034720 12.820192 12.310163 39 H 8.176298 8.266920 9.568602 10.673200 10.610433 40 H 5.921111 6.188408 7.535821 8.523249 8.337654 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168971 5.145557 5.204555 4.236071 45 H 3.446106 4.434944 5.672227 6.126196 5.453391 46 H 3.356481 3.618677 4.725464 5.487676 5.321957 47 H 3.999977 4.622964 5.535495 5.919130 5.450317 48 H 2.664986 3.048437 3.806708 4.220467 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842025 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418748 5.252813 5.157677 0.000000 35 H 2.790452 7.032585 4.431224 3.528523 0.000000 36 H 7.750780 9.266387 8.091047 5.310263 5.194024 37 H 9.043788 9.166865 9.002297 5.702555 6.803442 38 H 10.955894 10.101520 10.795749 7.067893 8.924629 39 H 9.443340 8.329734 9.800534 5.026525 8.055900 40 H 7.130449 7.186683 7.784771 2.795186 5.600136 41 H 3.357011 5.088609 4.841900 3.145996 4.416492 42 H 3.376704 7.120430 5.082399 6.901674 5.937982 43 H 2.127786 7.110596 3.742442 6.533516 4.513868 44 H 2.948576 5.147011 2.581323 3.520631 2.464787 45 H 4.132132 4.646102 3.732570 2.361639 3.245272 46 H 4.347504 7.416413 6.336809 2.607517 3.053049 47 H 4.501468 8.586352 6.694001 3.903175 2.518047 48 H 3.199104 7.636114 5.733032 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838695 10.154470 7.450109 5.522674 42 H 10.988247 12.176644 13.891994 11.657946 9.545082 43 H 9.585845 11.034333 13.026399 11.553248 9.242464 44 H 5.546349 6.652819 8.645537 8.045808 5.849803 45 H 4.817965 5.401871 7.141776 6.379192 4.346138 46 H 5.810458 6.836008 8.392485 6.285608 3.953920 47 H 5.427326 6.972959 8.846549 7.466387 5.083463 48 H 6.717024 8.086099 9.876453 7.999752 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625732 6.213780 4.689125 0.000000 45 H 4.473071 7.183199 6.118078 1.769820 0.000000 46 H 3.387632 6.440856 6.183997 4.647813 4.310883 47 H 4.739941 6.824274 6.074690 4.784559 4.893269 48 H 3.332809 5.111112 4.706334 4.428246 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116477584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718451746 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000015 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000386 -0.000001708 -0.000001664 2 9 0.000000119 -0.000000578 -0.000000683 3 9 0.000002365 0.000001725 0.000001106 4 8 0.000000596 0.000000569 0.000000375 5 7 -0.000001121 0.000000453 0.000000766 6 7 -0.000001031 0.000000832 0.000001391 7 7 -0.000001515 0.000000968 0.000001613 8 7 0.000000064 -0.000000549 -0.000000579 9 7 -0.000001281 0.000000499 0.000000886 10 6 -0.000001374 0.000001337 0.000001838 11 6 -0.000001079 0.000000568 0.000000868 12 6 -0.000000705 -0.000000159 0.000000095 13 6 0.000000358 0.000000039 -0.000000038 14 6 0.000000687 -0.000000531 -0.000000812 15 6 0.000001658 -0.000000420 -0.000001004 16 6 0.000000045 -0.000000751 -0.000001021 17 6 -0.000000750 -0.000001454 -0.000001417 18 6 -0.000000501 -0.000000979 -0.000000726 19 6 -0.000000986 0.000000156 0.000000692 20 6 -0.000000675 -0.000000573 -0.000000439 21 6 -0.000001310 -0.000000959 -0.000000553 22 6 -0.000001488 -0.000000623 -0.000000242 23 6 -0.000000996 -0.000000013 0.000000296 24 6 -0.000000282 0.000000271 0.000000387 25 6 -0.000000125 0.000000017 0.000000040 26 6 0.000000808 0.000000295 0.000000073 27 6 0.000001395 0.000000943 0.000000525 28 6 0.000001890 0.000001132 0.000000617 29 6 0.000001672 0.000000807 0.000000330 30 6 0.000001126 0.000000211 -0.000000109 31 6 0.000000626 0.000000003 -0.000000178 32 1 -0.000001520 0.000001712 0.000002396 33 1 -0.000001116 0.000000144 0.000000569 34 1 0.000000327 0.000000377 0.000000249 35 1 0.000000483 -0.000000910 -0.000001122 36 1 -0.000001106 -0.000001901 -0.000001725 37 1 -0.000001689 -0.000001391 -0.000000944 38 1 -0.000001955 -0.000000902 -0.000000328 39 1 0.000000139 0.000000739 0.000000767 40 1 0.000000381 0.000000249 0.000000106 41 1 0.000001538 0.000001186 0.000000809 42 1 0.000002051 0.000001022 0.000000422 43 1 0.000000949 -0.000000047 -0.000000402 44 1 -0.000000925 -0.000000493 -0.000000258 45 1 -0.000000981 -0.000000192 0.000000142 46 1 0.000001803 -0.000000042 -0.000000649 47 1 0.000001810 -0.000000853 -0.000001529 48 1 0.000002010 -0.000000226 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002396 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000022 Search for a local minimum. Step number 192 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 95 96 100 101 102 103 104 105 107 109 110 111 112 114 115 116 117 118 120 123 124 125 126 127 128 129 132 133 134 136 137 139 140 141 142 143 144 146 147 149 151 153 156 157 158 159 161 162 163 166 168 169 171 174 175 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 DE= -1.50D-11 DEPred=-6.78D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00005 0.00210 0.00307 0.00414 0.00612 Eigenvalues --- 0.00685 0.00801 0.00857 0.01078 0.01409 Eigenvalues --- 0.01584 0.01710 0.01751 0.01841 0.01928 Eigenvalues --- 0.02001 0.02069 0.02110 0.02128 0.02161 Eigenvalues --- 0.02184 0.02211 0.02241 0.02274 0.02287 Eigenvalues --- 0.02322 0.02360 0.02375 0.02527 0.02736 Eigenvalues --- 0.02904 0.03431 0.03945 0.04151 0.04456 Eigenvalues --- 0.04695 0.04831 0.05306 0.05424 0.05511 Eigenvalues --- 0.05616 0.05748 0.05824 0.06324 0.07141 Eigenvalues --- 0.07904 0.08301 0.08359 0.08983 0.10404 Eigenvalues --- 0.11661 0.12490 0.13567 0.13795 0.13964 Eigenvalues --- 0.14408 0.14747 0.14997 0.15154 0.15274 Eigenvalues --- 0.15421 0.15561 0.15842 0.15946 0.16645 Eigenvalues --- 0.17741 0.18387 0.19104 0.19894 0.20049 Eigenvalues --- 0.20371 0.21017 0.21750 0.21965 0.22326 Eigenvalues --- 0.22510 0.22928 0.23200 0.23411 0.23909 Eigenvalues --- 0.24607 0.24841 0.25699 0.27135 0.27342 Eigenvalues --- 0.28790 0.29245 0.29634 0.30308 0.32331 Eigenvalues --- 0.33258 0.33603 0.34417 0.35211 0.35491 Eigenvalues --- 0.36616 0.37400 0.38492 0.38681 0.42189 Eigenvalues --- 0.42548 0.43042 0.43279 0.44195 0.45092 Eigenvalues --- 0.45369 0.45756 0.46129 0.46573 0.47138 Eigenvalues --- 0.47404 0.48410 0.48615 0.49046 0.49288 Eigenvalues --- 0.49682 0.49872 0.50329 0.50877 0.51217 Eigenvalues --- 0.52671 0.54145 0.54920 0.56434 0.57000 Eigenvalues --- 0.58135 0.59489 0.60127 0.61491 0.61936 Eigenvalues --- 0.62599 0.63565 0.63901 0.65309 0.66615 Eigenvalues --- 0.71698 0.75159 1.31965 Eigenvalue 1 is 4.91D-05 Eigenvector: D75 D76 D73 D74 D6 1 0.38062 0.36166 0.25143 0.23247 0.21006 D5 D7 D4 D71 D45 1 0.19829 0.17636 -0.14439 0.14307 0.13068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.38596237D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00002 -0.00002 3.27787 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00001 0.00001 2.56661 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64682 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00001 -0.00001 2.56332 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48331 R13 2.45687 0.00000 0.00000 0.00001 0.00001 2.45688 R14 2.60013 0.00000 0.00000 0.00001 0.00001 2.60014 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00001 0.00001 2.92367 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00001 -0.00001 2.77039 R32 2.69879 0.00000 0.00000 -0.00001 -0.00001 2.69878 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 0.00000 0.00000 -0.00001 -0.00001 2.64013 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00001 0.00001 2.64154 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00001 -0.00001 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61304 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00001 -0.00001 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00001 -0.00001 1.86473 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00001 0.00001 2.24492 A6 1.78092 -0.00000 0.00000 -0.00001 -0.00001 1.78091 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 0.00001 0.00001 2.01602 A10 2.11951 -0.00000 0.00000 -0.00001 -0.00001 2.11950 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00001 0.00001 1.97406 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00001 -0.00001 1.87850 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00001 -0.00001 1.89642 A20 1.90079 0.00000 0.00000 0.00001 0.00001 1.90080 A21 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 0.00000 0.00000 1.86252 A24 1.90328 -0.00000 0.00000 -0.00001 -0.00001 1.90327 A25 1.93791 0.00000 0.00000 -0.00001 -0.00001 1.93790 A26 1.91249 -0.00000 0.00000 0.00000 0.00000 1.91250 A27 1.93822 -0.00000 0.00000 0.00001 0.00001 1.93823 A28 1.91927 0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91685 -0.00000 0.00000 -0.00002 -0.00002 1.91683 A31 1.91403 0.00000 0.00000 0.00001 0.00001 1.91404 A32 1.89514 -0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 0.00000 0.00003 0.00003 2.14219 A41 2.15597 0.00000 0.00000 -0.00003 -0.00003 2.15595 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 0.00001 0.00001 2.11099 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24269 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99027 A46 2.08533 0.00000 0.00000 -0.00001 -0.00001 2.08532 A47 2.20752 0.00000 0.00000 0.00001 0.00001 2.20753 A48 2.11673 0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07507 A51 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 0.00000 -0.00000 -0.00000 2.09838 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10171 A63 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 -0.00001 -0.00001 2.08739 A71 2.10555 0.00000 0.00000 0.00001 0.00001 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07740 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 0.00001 0.00001 2.05562 A83 2.15071 -0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00001 0.00001 3.14444 A85 3.14250 0.00000 0.00000 0.00003 0.00003 3.14253 D1 -0.00065 0.00000 0.00000 0.00001 0.00001 -0.00063 D2 3.13545 0.00000 0.00000 0.00002 0.00002 3.13547 D3 0.00628 -0.00000 0.00000 -0.00001 -0.00001 0.00627 D4 -3.10944 -0.00000 0.00000 -0.00004 -0.00004 -3.10948 D5 1.14841 -0.00000 0.00000 0.00005 0.00005 1.14846 D6 -0.95341 -0.00000 0.00000 0.00006 0.00006 -0.95335 D7 -3.03070 0.00000 0.00000 0.00005 0.00005 -3.03066 D8 0.00644 0.00000 0.00000 -0.00001 -0.00001 0.00643 D9 3.07641 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00874 -0.00000 0.00000 0.00000 0.00000 -0.00873 D11 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-0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D123 -0.01925 -0.00000 0.00000 -0.00001 -0.00001 -0.01926 D124 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-5.777650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905037 8.064260 6.675679 2 9 0 -1.752094 11.004175 3.035857 3 9 0 2.296342 9.258812 -0.100011 4 8 0 1.182255 8.323040 4.443756 5 7 0 1.088873 11.261483 5.002194 6 7 0 2.345365 11.046936 5.440429 7 7 0 2.230242 12.965890 4.247850 8 7 0 -0.469230 7.321249 6.504775 9 7 0 3.560845 4.031983 12.060118 10 6 0 2.985837 12.095661 4.963206 11 6 0 1.043421 12.403286 4.290550 12 6 0 0.041185 10.303097 5.229380 13 6 0 0.060673 9.131396 4.219246 14 6 0 -1.251286 8.299359 4.378382 15 6 0 -1.236431 7.070931 3.468129 16 6 0 -1.416712 7.872512 5.805701 17 6 0 -2.172785 7.350951 8.051043 18 6 0 -0.872616 7.022499 7.785878 19 6 0 2.813119 4.542682 11.337257 20 6 0 0.073902 6.393722 8.712149 21 6 0 -0.174373 6.353315 10.086939 22 6 0 0.717559 5.746460 10.949411 23 6 0 1.888303 5.170207 10.448162 24 6 0 2.150247 5.213729 9.076894 25 6 0 1.249528 5.820218 8.221361 26 6 0 0.169067 9.642153 2.794990 27 6 0 1.207095 9.216992 1.972985 28 6 0 1.289314 9.684042 0.674087 29 6 0 0.369523 10.570418 0.144999 30 6 0 -0.666661 11.007073 0.957930 31 6 0 -0.744668 10.537890 2.253330 32 1 0 4.037252 12.242091 5.144466 33 1 0 0.133837 12.770068 3.844112 34 1 0 1.064336 7.914838 5.314766 35 1 0 -2.087848 8.945196 4.109603 36 1 0 -2.732567 7.191927 8.956096 37 1 0 -1.064093 6.817118 10.490062 38 1 0 0.522172 5.721140 12.011647 39 1 0 3.056826 4.769888 8.691710 40 1 0 1.444471 5.849848 7.159591 41 1 0 1.945708 8.532828 2.358658 42 1 0 0.472533 10.911610 -0.874109 43 1 0 -1.409156 11.707183 0.604487 44 1 0 -0.911004 10.826141 5.183047 45 1 0 0.174093 9.900991 6.231353 46 1 0 -0.369949 6.454923 3.699116 47 1 0 -2.138713 6.477990 3.608781 48 1 0 -1.178063 7.372810 2.423918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818784 0.000000 3 F 8.625038 5.410157 0.000000 4 O 4.664163 4.216760 4.771025 0.000000 5 N 5.382760 3.464647 5.612590 2.992493 0.000000 6 N 6.163515 4.751101 5.822050 3.125026 1.347906 7 N 7.502762 4.601767 5.714078 4.763687 2.185581 8 N 2.552339 5.219490 7.417934 2.824675 4.495651 9 N 9.330545 12.580781 13.296145 9.059792 10.401472 10 C 7.340788 5.230106 5.844594 4.213716 2.072642 11 C 6.332954 3.368481 5.543875 4.085480 1.346186 12 C 3.972959 2.918716 5.880363 2.416583 1.437973 13 C 3.996034 2.862487 4.865227 1.400639 2.491479 14 C 2.840377 3.060916 5.793291 2.434535 3.826182 15 C 3.749577 3.990385 5.477128 2.893038 5.032009 16 C 1.734572 4.194261 7.112386 2.968586 4.290536 17 C 1.713659 6.218931 9.489611 5.021332 5.935162 18 C 2.539398 6.260185 8.788096 4.133241 5.437400 19 C 8.174908 11.467576 12.382247 8.029395 9.394058 20 C 3.976429 7.537296 9.529016 4.813512 6.203953 21 C 4.692606 8.592872 10.877513 6.129092 7.179174 22 C 6.063018 9.816674 11.701235 7.012721 8.119282 23 C 6.751539 10.110882 11.320210 6.818486 8.209830 24 C 6.280705 9.233182 10.029937 5.663108 7.369194 25 C 4.968428 7.922916 9.064490 4.531991 6.324256 26 C 5.196116 2.367273 3.612932 2.342016 2.887910 27 C 6.352461 3.616701 2.342119 2.627637 3.656504 28 C 7.499026 4.070734 1.339460 4.009264 4.610966 29 C 7.723559 3.611989 2.343709 4.918390 4.958566 30 C 6.809048 2.344346 3.599311 4.772159 4.416185 31 C 5.508468 1.358189 4.052406 3.662862 3.382559 32 H 8.245864 6.284520 6.279750 4.899077 3.110430 33 H 6.276716 2.707101 5.706264 4.608125 2.128163 34 H 4.198850 4.761272 5.713486 0.969120 3.361300 35 H 2.833478 2.346285 6.086076 3.345491 4.031558 36 H 2.447654 7.109415 10.562908 6.080006 6.840909 37 H 4.415196 8.577293 11.375590 6.623572 7.382705 38 H 6.760808 10.660560 12.741863 8.029855 8.952596 39 H 7.103597 9.694365 9.900663 5.846710 7.721799 40 H 4.904693 7.334186 8.065268 3.682553 5.836660 41 H 6.510450 4.498877 2.587480 2.230359 3.894612 42 H 8.747268 4.499485 2.580164 5.956852 5.918886 43 H 7.236569 2.554093 4.496838 5.736534 5.077266 44 H 3.719154 2.312909 6.376071 3.345713 2.054687 45 H 3.612762 3.890810 6.708391 2.588788 2.049047 46 H 4.228069 4.800617 5.422570 2.540411 5.189334 47 H 3.536859 4.578653 6.415436 3.889759 5.936389 48 H 4.640907 3.727035 4.690279 3.248659 5.187319 6 7 8 9 10 6 N 0.000000 7 N 2.262274 0.000000 8 N 4.789104 6.651529 0.000000 9 N 9.721484 11.942225 7.610690 0.000000 10 C 1.318245 1.356451 6.091710 10.757309 0.000000 11 C 2.203852 1.314113 5.746129 11.695398 2.078481 12 C 2.430448 3.584110 3.283074 9.918359 3.457616 13 C 3.221862 4.405813 2.963288 9.986716 4.230476 14 C 4.648981 5.823624 2.467765 10.018792 5.719016 15 C 5.703318 6.883047 3.142050 10.299094 6.731323 16 C 4.935951 6.455206 1.300123 8.868116 6.158508 17 C 6.394473 8.085695 2.300854 7.743562 7.658876 18 C 5.661503 7.580849 1.375934 6.846013 6.970804 19 C 8.791854 11.024966 6.468935 1.158636 9.884627 20 C 6.125038 8.232446 2.455157 5.380100 7.419302 21 C 7.068890 9.143483 3.722329 4.820152 8.319501 22 C 7.816244 9.965907 4.862429 3.501053 9.016212 23 C 7.734484 9.966618 5.072992 2.586765 8.902316 24 C 6.876645 9.133568 4.233095 3.505130 8.061118 25 C 6.021048 8.234757 2.855502 4.824523 7.280901 26 C 3.702436 4.172107 4.422276 11.349924 4.319150 27 C 4.082588 4.502897 5.190475 11.583381 4.515759 28 C 5.068604 4.942434 6.532396 12.913069 5.204867 29 C 5.672090 5.102348 7.190783 13.960865 5.690922 30 C 5.400619 4.801311 6.662715 13.776149 5.528834 31 C 4.468224 4.327052 5.338299 12.531455 4.866903 32 H 2.092480 2.143150 6.809810 10.745189 1.076926 33 H 3.226184 2.143890 6.093640 12.474024 3.137053 34 H 3.386276 5.292521 2.029851 8.173670 4.614655 35 H 5.083481 5.901779 3.315717 10.920535 6.032939 36 H 7.280549 8.951855 3.338921 7.695923 8.525839 37 H 7.417180 9.360837 4.060852 5.622465 8.649340 38 H 8.652689 10.755485 5.819696 3.476943 9.817570 39 H 7.104811 9.359786 4.870852 3.484927 8.220324 40 H 5.547688 7.728760 2.501210 5.639046 6.797800 41 H 3.997221 4.827220 4.948750 10.815942 4.534238 42 H 6.587807 5.791724 8.259875 14.972013 6.464744 43 H 6.157815 5.301289 7.411699 14.657459 6.202041 44 H 3.273978 3.914147 3.771790 10.651391 4.104313 45 H 2.579374 4.189946 2.672769 8.938112 3.785588 46 H 5.611745 7.032410 2.938043 9.551342 6.684096 47 H 6.658615 7.847868 3.447469 10.482987 7.723581 48 H 5.917185 6.798958 4.142282 11.246098 6.789063 11 12 13 14 15 11 C 0.000000 12 C 2.509317 0.000000 13 C 3.417036 1.547137 0.000000 14 C 4.702724 2.531728 1.561681 0.000000 15 C 5.857312 3.896307 2.547974 1.528992 0.000000 16 C 5.373625 2.892292 2.506850 1.498934 2.477756 17 C 7.071872 4.645278 4.779225 3.903470 4.685966 18 C 6.696370 4.258290 4.247274 3.658523 4.333320 19 C 10.704065 8.841501 8.904961 8.891454 9.204024 20 C 7.523654 5.235834 5.261294 4.916210 5.447507 21 C 8.466599 6.264433 6.496368 6.126537 6.741779 22 C 9.421250 7.344329 7.562037 7.319294 7.844863 23 C 9.536637 7.549443 7.604646 7.516040 7.880202 24 C 8.707691 6.719610 6.581123 6.570202 6.810068 25 C 7.670107 5.523427 5.328621 5.212361 5.507948 26 C 3.259609 2.525759 1.516947 2.515478 3.006613 27 C 3.943395 3.625339 2.523351 3.559723 3.579365 28 C 4.531397 4.763586 3.792510 4.700404 4.584148 29 C 4.582482 5.101980 4.331935 5.070134 5.086127 30 C 3.997517 4.386561 3.831887 4.401476 4.703079 31 C 3.290475 3.087000 2.547867 3.127863 3.706396 32 H 3.117400 4.442461 5.132800 6.640833 7.573819 33 H 1.077580 2.830813 3.658690 4.710760 5.873599 34 H 4.603870 2.599598 1.920291 2.527208 3.068514 35 H 4.668615 2.762351 2.159360 1.090497 2.156216 36 H 7.948815 5.591198 5.831079 4.937213 5.689539 37 H 8.607022 6.406907 6.778209 6.291639 7.028632 38 H 10.224388 8.199074 8.518470 8.249794 8.826456 39 H 9.038406 7.190147 6.928392 7.044274 7.142314 40 H 7.165178 5.052360 4.618342 4.582831 4.722835 41 H 4.418910 3.873255 2.715405 3.788741 3.673428 42 H 5.405988 6.148897 5.411197 6.114251 6.043708 43 H 4.481825 5.046245 4.675635 5.087285 5.452074 44 H 2.665279 1.087376 2.178354 2.673557 4.141068 45 H 3.283889 1.087797 2.157247 2.833802 4.199312 46 H 6.142509 4.161632 2.760340 2.154089 1.087939 47 H 6.760171 4.691454 3.500076 2.167301 1.088795 48 H 5.807322 4.236009 2.801838 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222535 1.366979 0.000000 19 C 7.718637 6.598850 5.687392 0.000000 20 C 3.585553 2.530011 1.466028 4.221474 0.000000 21 C 4.709604 3.022218 2.496044 3.710363 1.397612 22 C 5.960953 4.396478 3.763626 2.447626 2.416316 23 C 6.306983 5.195601 4.259275 1.428132 2.793346 24 C 5.522049 4.930385 3.751809 2.449274 2.415912 25 C 4.142000 3.752917 2.477625 3.712912 1.397096 26 C 3.835454 6.193543 5.732072 10.293976 6.750862 27 C 4.835463 7.200590 6.552154 10.588582 7.394005 28 C 6.077638 8.476375 7.895272 11.935609 8.770056 29 C 6.520190 8.906954 8.515496 12.944937 9.535630 30 C 5.821420 8.120830 7.908231 12.713286 9.053141 31 C 4.491683 6.768277 6.556174 11.450681 7.717547 32 H 7.019699 8.422351 7.637277 9.956408 7.914539 33 H 5.498917 7.237790 7.041663 11.446207 8.022417 34 H 2.529508 4.275995 3.264115 7.120398 3.851878 35 H 2.116087 4.252503 4.323025 9.779601 5.689167 36 H 3.481330 1.075995 2.203982 6.591135 2.927954 37 H 4.814710 2.731847 2.718724 4.574229 2.152969 38 H 6.848463 5.060184 4.636388 2.663081 3.397057 39 H 6.161808 5.866957 4.619016 2.666446 3.396335 40 H 3.756402 4.016533 2.671374 4.586368 2.141189 41 H 4.860451 7.124750 6.299107 9.863514 6.960336 42 H 7.577943 9.966661 9.588012 13.969933 10.605025 43 H 6.461996 8.660894 8.591072 13.577556 9.806453 44 H 3.060614 4.679149 4.609110 9.551191 5.750734 45 H 2.612770 3.914308 3.434801 7.857874 4.297130 46 H 2.746447 4.795034 4.156493 8.492925 5.033016 47 H 2.700451 4.527352 4.398594 9.380586 5.563015 48 H 3.426822 5.714410 5.382065 10.167928 6.485976 21 22 23 24 25 21 C 0.000000 22 C 1.381186 0.000000 23 C 2.405174 1.397841 0.000000 24 C 2.778975 2.417171 1.396741 0.000000 25 C 2.406672 2.780411 2.406074 1.382411 0.000000 26 C 8.006680 9.053831 9.029127 7.937149 6.724589 27 C 8.714663 9.636413 9.416429 8.208603 7.112108 28 C 10.091477 11.018790 10.782674 9.556782 8.478919 29 C 10.813046 11.837526 11.731332 10.566165 9.410974 30 C 10.258587 11.376282 11.430720 10.364139 9.128673 31 C 8.899513 10.035822 10.143955 9.126239 7.864518 32 H 8.766043 9.322605 9.097182 8.271798 7.647166 33 H 8.957823 10.007851 10.220055 9.409898 8.288878 34 H 5.171691 6.047424 5.879088 4.756973 3.587481 35 H 6.790271 8.055135 8.380791 7.520590 6.148994 36 H 2.920006 4.238638 5.259853 5.269700 4.275337 37 H 1.081307 2.128755 3.380935 3.860037 3.390230 38 H 2.142270 1.080353 2.148098 3.394240 3.860716 39 H 3.859346 3.394566 2.147283 1.080393 2.142603 40 H 3.382824 3.860288 3.387270 2.139817 1.079924 41 H 8.304899 9.114451 8.760741 7.496195 6.497246 42 H 11.888697 12.904822 12.773486 11.588918 10.452443 43 H 10.959265 12.127267 12.267976 11.252377 9.987079 44 H 6.678095 7.855338 8.218708 7.485484 6.241676 45 H 5.250997 6.309956 6.565083 5.828611 4.665769 46 H 6.391624 7.365553 7.231862 6.067326 4.845230 47 H 6.770577 7.910643 8.043898 7.063554 5.760967 48 H 7.795425 8.883829 8.868064 7.746055 6.474109 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398945 1.382763 0.000000 29 C 2.815015 2.423804 1.382611 0.000000 30 C 2.436439 2.783108 2.378406 1.387516 0.000000 31 C 1.389479 2.373341 2.712959 2.384857 1.379956 32 H 5.219442 5.217212 5.837728 6.421947 6.417098 33 H 3.299357 4.156604 4.572499 4.310157 3.475486 34 H 3.183457 3.589358 4.971580 5.853321 5.616075 35 H 2.703262 3.936453 4.873796 4.939444 4.025438 36 H 7.237564 8.269563 9.538231 9.933409 9.099119 37 H 8.289490 9.135551 10.493386 11.097876 10.419943 38 H 10.022265 10.651987 12.034674 12.820146 12.310120 39 H 8.176150 8.266771 9.568453 10.673051 10.610287 40 H 5.920978 6.188286 7.535707 8.523133 8.337532 41 H 2.139495 1.078134 2.143345 3.396531 3.861139 42 H 3.894342 3.393708 2.137981 1.079631 2.159454 43 H 3.399035 3.862462 3.373379 2.160339 1.079989 44 H 2.875969 4.168957 5.145533 5.204524 4.236042 45 H 3.446102 4.434935 5.672213 6.126176 5.453373 46 H 3.356548 3.618787 4.725586 5.487792 5.322049 47 H 4.000004 4.623028 5.535573 5.919206 5.450370 48 H 2.665028 3.048496 3.806791 4.220568 3.952027 31 32 33 34 35 31 C 0.000000 32 H 5.842065 0.000000 33 H 2.878364 4.148051 0.000000 34 H 4.418743 5.252842 5.157705 0.000000 35 H 2.790440 7.032589 4.431255 3.528502 0.000000 36 H 7.750760 9.266236 8.091002 5.310213 5.194046 37 H 9.043778 9.166758 9.002294 5.702533 6.803459 38 H 10.955853 10.101325 10.795685 7.067847 8.924631 39 H 9.443195 8.329346 9.800304 5.026378 8.055841 40 H 7.130320 7.186377 7.784575 2.795006 5.600079 41 H 3.357006 5.088607 4.841865 3.145998 4.416495 42 H 3.376703 7.120438 5.082341 6.901670 5.937989 43 H 2.127787 7.110619 3.742423 6.533512 4.513871 44 H 2.948558 5.147003 2.581336 3.520654 2.464791 45 H 4.132122 4.646081 3.732579 2.361667 3.245265 46 H 4.347566 7.416452 6.336867 2.607460 3.053053 47 H 4.501488 8.586369 6.694036 3.903132 2.518038 48 H 3.199166 7.636150 5.733100 3.698534 2.478233 36 37 38 39 40 36 H 0.000000 37 H 2.297246 0.000000 38 H 4.700312 2.456141 0.000000 39 H 6.281182 4.940364 4.283846 0.000000 40 H 4.740913 4.280250 4.940612 2.472528 0.000000 41 H 8.198199 8.838681 10.154419 7.449956 5.522551 42 H 10.988250 12.176636 13.891945 11.657796 9.544969 43 H 9.585840 11.034328 13.026359 11.553105 9.242346 44 H 5.546306 6.652827 8.645508 8.045657 5.849656 45 H 4.817876 5.401850 7.141716 6.379007 4.345945 46 H 5.810420 6.835932 8.392406 6.285549 3.953874 47 H 5.427352 6.972937 8.846541 7.466418 5.083505 48 H 6.717035 8.086066 9.876404 7.999669 5.623495 41 42 43 44 45 41 H 0.000000 42 H 4.275469 0.000000 43 H 4.940522 2.521891 0.000000 44 H 4.625717 6.213744 4.689094 0.000000 45 H 4.473059 7.183175 6.118058 1.769826 0.000000 46 H 3.387740 6.440980 6.184086 4.647831 4.310869 47 H 4.740006 6.824360 6.074743 4.784558 4.893250 48 H 3.332843 5.111219 4.706434 4.428273 4.766192 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766832 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395127 0.0704356 0.0655764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3184863682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2786837222 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000027 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003196 0.000000097 -0.000001287 2 9 0.000001269 -0.000000810 -0.000003203 3 9 0.000003752 0.000002108 0.000000590 4 8 0.000000109 0.000000631 0.000000365 5 7 0.000000938 0.000001976 -0.000000160 6 7 -0.000002617 0.000002007 -0.000001743 7 7 -0.000001695 0.000001774 -0.000000142 8 7 -0.000003830 -0.000000217 0.000001946 9 7 -0.000003289 0.000002081 -0.000002342 10 6 0.000002796 -0.000001165 0.000005413 11 6 -0.000004190 -0.000001603 0.000002129 12 6 -0.000001936 -0.000001865 0.000000838 13 6 -0.000000705 0.000001844 -0.000000058 14 6 -0.000000849 -0.000000140 -0.000000275 15 6 0.000002462 0.000000866 -0.000002703 16 6 0.000006889 -0.000002991 0.000001072 17 6 0.000000606 -0.000002147 -0.000001348 18 6 -0.000000237 0.000003151 -0.000006058 19 6 0.000002376 -0.000001960 0.000006884 20 6 -0.000004034 -0.000001090 0.000002387 21 6 0.000002239 -0.000001375 0.000001916 22 6 -0.000001262 -0.000000354 -0.000002953 23 6 -0.000004671 0.000001308 -0.000001819 24 6 0.000000742 -0.000000098 0.000003009 25 6 0.000000871 -0.000000490 -0.000003065 26 6 0.000000733 0.000000551 0.000000480 27 6 -0.000000137 0.000000574 0.000001811 28 6 0.000002653 -0.000000742 0.000000606 29 6 0.000001144 0.000001586 0.000000108 30 6 -0.000000748 0.000000798 0.000000703 31 6 0.000000449 0.000001550 0.000001391 32 1 -0.000000512 0.000002542 0.000002687 33 1 -0.000002319 -0.000000232 -0.000000143 34 1 0.000000962 0.000001146 0.000000361 35 1 0.000000082 -0.000001323 -0.000001703 36 1 -0.000002640 -0.000002537 -0.000001768 37 1 -0.000001696 -0.000002103 -0.000000816 38 1 -0.000001825 -0.000001265 -0.000000023 39 1 0.000001372 -0.000000163 0.000000362 40 1 0.000000776 -0.000000189 0.000000389 41 1 0.000002811 -0.000000082 0.000000835 42 1 0.000001830 0.000001298 -0.000000732 43 1 0.000000626 -0.000000109 -0.000000332 44 1 0.000000026 -0.000001933 0.000000111 45 1 -0.000001618 0.000000469 0.000000037 46 1 0.000002052 -0.000000153 -0.000000270 47 1 0.000001598 -0.000001214 -0.000001712 48 1 0.000001845 -0.000000005 -0.000001779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006889 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004828 RMS 0.000001170 Search for a local minimum. Step number 193 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 DE= 9.35D-10 DEPred=-5.78D-12 R=-1.62D+02 Trust test=-1.62D+02 RLast= 2.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00155 0.00195 0.00264 0.00390 0.00490 Eigenvalues --- 0.00641 0.00773 0.00819 0.01403 0.01451 Eigenvalues --- 0.01485 0.01598 0.01746 0.01794 0.01845 Eigenvalues --- 0.01938 0.02051 0.02107 0.02132 0.02161 Eigenvalues --- 0.02172 0.02208 0.02212 0.02229 0.02295 Eigenvalues --- 0.02302 0.02325 0.02364 0.02462 0.02704 Eigenvalues --- 0.02869 0.03048 0.03501 0.04075 0.04555 Eigenvalues --- 0.04728 0.04875 0.05072 0.05307 0.05377 Eigenvalues --- 0.05509 0.05638 0.05814 0.06161 0.07087 Eigenvalues --- 0.07717 0.08328 0.08583 0.09252 0.10979 Eigenvalues --- 0.12317 0.12646 0.13480 0.13763 0.13963 Eigenvalues --- 0.14450 0.14731 0.14878 0.15073 0.15257 Eigenvalues --- 0.15446 0.15708 0.15911 0.16281 0.16849 Eigenvalues --- 0.17831 0.18085 0.18944 0.19664 0.20041 Eigenvalues --- 0.20717 0.21229 0.21731 0.21969 0.22260 Eigenvalues --- 0.22566 0.22736 0.23081 0.23252 0.24246 Eigenvalues --- 0.24511 0.24819 0.25381 0.26375 0.27134 Eigenvalues --- 0.28042 0.28950 0.29635 0.30459 0.30916 Eigenvalues --- 0.32687 0.33685 0.34888 0.35516 0.36647 Eigenvalues --- 0.36889 0.37080 0.37872 0.38713 0.39611 Eigenvalues --- 0.42626 0.42750 0.43188 0.44084 0.44822 Eigenvalues --- 0.45462 0.45741 0.46105 0.46438 0.47051 Eigenvalues --- 0.47266 0.48111 0.48279 0.49028 0.49349 Eigenvalues --- 0.49494 0.49664 0.49861 0.50648 0.50725 Eigenvalues --- 0.52343 0.53035 0.54134 0.55178 0.56313 Eigenvalues --- 0.57982 0.59424 0.60165 0.61289 0.61957 Eigenvalues --- 0.62405 0.63005 0.63666 0.64960 0.66327 Eigenvalues --- 0.71647 0.75117 1.31774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.14116642D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54791084D-03 Quartic linear search produced a step of -0.99592. Iteration 1 RMS(Cart)= 0.00007673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00002 0.00000 0.00002 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 0.00000 3.23835 R3 2.56661 -0.00000 -0.00001 0.00000 -0.00001 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.64682 -0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 0.00000 -0.00000 2.49112 R11 2.56332 0.00000 0.00001 0.00000 0.00001 2.56333 R12 2.48331 0.00000 0.00000 -0.00000 0.00000 2.48332 R13 2.45688 -0.00000 -0.00001 -0.00000 -0.00001 2.45687 R14 2.60014 -0.00000 -0.00001 0.00000 -0.00001 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 0.00000 2.03633 R18 2.92367 -0.00000 -0.00001 -0.00000 -0.00001 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 0.00000 2.03334 R31 2.77039 0.00000 0.00001 0.00000 0.00001 2.77040 R32 2.69878 0.00000 0.00001 0.00000 0.00001 2.69879 R33 2.64110 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64013 0.00000 0.00001 0.00000 0.00001 2.64014 R35 2.61006 -0.00000 -0.00000 0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64154 -0.00000 -0.00001 0.00000 -0.00001 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00001 -0.00000 0.00001 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61304 0.00000 0.00000 -0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00001 -0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 -0.00000 1.56068 A2 1.86473 0.00000 0.00001 -0.00000 0.00001 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 0.00000 2.11967 A5 2.24492 -0.00000 -0.00001 -0.00000 -0.00001 2.24492 A6 1.78091 0.00000 0.00001 -0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01602 -0.00000 -0.00001 0.00000 -0.00001 2.01601 A10 2.11950 0.00000 0.00001 -0.00000 0.00001 2.11951 A11 2.14763 0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97406 -0.00000 -0.00001 0.00000 -0.00001 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 0.00000 1.88671 A17 1.87850 0.00000 0.00001 0.00000 0.00001 1.87851 A18 1.92570 0.00000 -0.00000 0.00000 -0.00000 1.92570 A19 1.89642 0.00000 0.00001 -0.00000 0.00001 1.89643 A20 1.90080 -0.00000 -0.00001 -0.00000 -0.00001 1.90079 A21 1.92039 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-9.174950D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064256 6.675676 2 9 0 -1.752084 11.004200 3.035857 3 9 0 2.296309 9.258786 -0.100037 4 8 0 1.182301 8.323104 4.443765 5 7 0 1.088873 11.261548 5.002160 6 7 0 2.345384 11.047026 5.440343 7 7 0 2.230176 12.965973 4.247762 8 7 0 -0.469177 7.321267 6.504809 9 7 0 3.560773 4.031866 12.060182 10 6 0 2.985821 12.095763 4.963098 11 6 0 1.043365 12.403345 4.290514 12 6 0 0.041210 10.303142 5.229385 13 6 0 0.060704 9.131443 4.219258 14 6 0 -1.251238 8.299384 4.378402 15 6 0 -1.236362 7.070977 3.468120 16 6 0 -1.416647 7.872525 5.805722 17 6 0 -2.172766 7.350927 8.051041 18 6 0 -0.872587 7.022497 7.785896 19 6 0 2.813048 4.542577 11.337330 20 6 0 0.073904 6.393683 8.712180 21 6 0 -0.174363 6.353316 10.086973 22 6 0 0.717539 5.746432 10.949452 23 6 0 1.888252 5.170114 10.448215 24 6 0 2.150197 5.213593 9.076946 25 6 0 1.249504 5.820107 8.221399 26 6 0 0.169082 9.642184 2.794994 27 6 0 1.207091 9.216999 1.972978 28 6 0 1.289284 9.684018 0.674066 29 6 0 0.369474 10.570374 0.144971 30 6 0 -0.666695 11.007046 0.957913 31 6 0 -0.744666 10.537905 2.253330 32 1 0 4.037239 12.242224 5.144321 33 1 0 0.133755 12.770100 3.844105 34 1 0 1.064423 7.914939 5.314797 35 1 0 -2.087816 8.945206 4.109633 36 1 0 -2.732578 7.191858 8.956070 37 1 0 -1.064063 6.817164 10.490091 38 1 0 0.522153 5.721139 12.011690 39 1 0 3.056756 4.769695 8.691771 40 1 0 1.444449 5.849704 7.159629 41 1 0 1.945714 8.532841 2.358648 42 1 0 0.472457 10.911536 -0.874151 43 1 0 -1.409208 11.707137 0.604466 44 1 0 -0.910991 10.826162 5.183067 45 1 0 0.174141 9.901051 6.231360 46 1 0 -0.369850 6.454998 3.699072 47 1 0 -2.138617 6.477995 3.608779 48 1 0 -1.178035 7.372884 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818793 0.000000 3 F 8.625009 5.410156 0.000000 4 O 4.664165 4.216763 4.771022 0.000000 5 N 5.382782 3.464622 5.612608 2.992489 0.000000 6 N 6.163561 4.751066 5.822028 3.125009 1.347904 7 N 7.502773 4.601701 5.714102 4.763684 2.185578 8 N 2.552343 5.219529 7.417943 2.824705 4.495697 9 N 9.330555 12.580872 13.296258 9.059893 10.401648 10 C 7.340825 5.230058 5.844587 4.213709 2.072644 11 C 6.332950 3.368427 5.543920 4.085481 1.346184 12 C 3.972972 2.918724 5.880381 2.416575 1.437975 13 C 3.996032 2.862491 4.865229 1.400641 2.491468 14 C 2.840365 3.060932 5.793268 2.434532 3.826175 15 C 3.749582 3.990372 5.477044 2.893032 5.031986 16 C 1.734580 4.194289 7.112366 2.968582 4.290550 17 C 1.713660 6.218959 9.489606 5.021358 5.935227 18 C 2.539398 6.260220 8.788108 4.133278 5.437469 19 C 8.174919 11.467670 12.382367 8.029506 9.394240 20 C 3.976433 7.537356 9.529064 4.813582 6.204073 21 C 4.692614 8.592914 10.877552 6.129143 7.179264 22 C 6.063022 9.816728 11.701297 7.012789 8.119402 23 C 6.751544 10.110967 11.320308 6.818588 8.210000 24 C 6.280715 9.233292 10.030052 5.663237 7.369400 25 C 4.968435 7.923017 9.064579 4.532111 6.324443 26 C 5.196106 2.367273 3.612934 2.342014 2.887895 27 C 6.352437 3.616700 2.342121 2.627632 3.656515 28 C 7.498997 4.070732 1.339461 4.009260 4.610983 29 C 7.723529 3.611985 2.343712 4.918388 4.958583 30 C 6.809026 2.344340 3.599315 4.772159 4.416189 31 C 5.508459 1.358186 4.052408 3.662861 3.382542 32 H 8.245915 6.284471 6.279732 4.899076 3.110434 33 H 6.276686 2.707038 5.706331 4.608125 2.128161 34 H 4.198879 4.761282 5.713483 0.969118 3.361269 35 H 2.833449 2.346310 6.086067 3.345492 4.031550 36 H 2.447652 7.109447 10.562905 6.080040 6.840999 37 H 4.415206 8.577310 11.375606 6.623599 7.382755 38 H 6.760814 10.660604 12.741919 8.029913 8.952699 39 H 7.103610 9.694501 9.900813 5.846867 7.722043 40 H 4.904706 7.334313 8.065373 3.682709 5.836880 41 H 6.510431 4.498882 2.587478 2.230360 3.894635 42 H 8.747234 4.499481 2.580169 5.956853 5.918911 43 H 7.236544 2.554085 4.496843 5.736533 5.077270 44 H 3.719149 2.312930 6.376098 3.345704 2.054689 45 H 3.612801 3.890825 6.708404 2.588783 2.049053 46 H 4.228103 4.800590 5.422441 2.540386 5.189300 47 H 3.536866 4.578666 6.415348 3.889746 5.936378 48 H 4.640892 3.726991 4.690205 3.248677 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789167 6.651577 0.000000 9 N 9.721724 11.942473 7.610704 0.000000 10 C 1.318245 1.356455 6.091772 10.757584 0.000000 11 C 2.203851 1.314115 5.746164 11.695587 2.078488 12 C 2.430450 3.584107 3.283106 9.918469 3.457619 13 C 3.221842 4.405796 2.963319 9.986804 4.230460 14 C 4.648973 5.823604 2.467781 10.018828 5.719006 15 C 5.703292 6.883001 3.142086 10.299137 6.731290 16 C 4.935974 6.455213 1.300119 8.868125 6.158529 17 C 6.394574 8.085763 2.300854 7.743568 7.658973 18 C 5.661608 7.580926 1.375931 6.846026 6.970906 19 C 8.792101 11.025213 6.468955 1.158634 9.884903 20 C 6.125205 8.232589 2.455164 5.380107 7.419473 21 C 7.069032 9.143600 3.722330 4.820158 8.319649 22 C 7.816423 9.966067 4.862432 3.501062 9.016404 23 C 7.734718 9.966843 5.073005 2.586768 8.902572 24 C 6.876913 9.133828 4.233119 3.505125 8.061406 25 C 6.021288 8.234980 2.855525 4.824523 7.281152 26 C 3.702397 4.172076 4.422302 11.350019 4.319114 27 C 4.082564 4.502905 5.190488 11.583484 4.515748 28 C 5.068583 4.942450 6.532408 12.913176 5.204858 29 C 5.672070 5.102352 7.190798 13.960972 5.690907 30 C 5.400593 4.801288 6.662736 13.776248 5.528805 31 C 4.468183 4.327003 5.338327 12.531548 4.866857 32 H 2.092486 2.143154 6.809884 10.745516 1.076928 33 H 3.226183 2.143895 6.093657 12.474178 3.137061 34 H 3.386236 5.292493 2.029902 8.173753 4.614623 35 H 5.083473 5.901754 3.315726 10.920563 6.032927 36 H 7.280684 8.951955 3.338923 7.695929 8.525971 37 H 7.417279 9.360905 4.060847 5.622470 8.649440 38 H 8.652853 10.755629 5.819697 3.476953 9.817746 39 H 7.105119 9.360097 4.870885 3.484913 8.220663 40 H 5.547954 7.729012 2.501250 5.639041 6.798075 41 H 3.997212 4.827248 4.948764 10.816051 4.534247 42 H 6.587795 5.791742 8.259889 14.972125 6.464740 43 H 6.157793 5.301263 7.411718 14.657555 6.202014 44 H 3.273981 3.914143 3.771802 10.651472 4.104317 45 H 2.579392 4.189951 2.672811 8.938220 3.785603 46 H 5.611706 7.032353 2.938103 9.551414 6.684049 47 H 6.658599 7.847834 3.447482 10.482977 7.723558 48 H 5.917149 6.798894 4.142325 11.246171 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702704 2.531727 1.561680 0.000000 15 C 5.857272 3.896298 2.547962 1.528993 0.000000 16 C 5.373625 2.892302 2.506853 1.498936 2.477774 17 C 7.071915 4.645321 4.779246 3.903468 4.685978 18 C 6.696424 4.258334 4.247305 3.658529 4.333345 19 C 10.704255 8.841617 8.905057 8.891496 9.204075 20 C 7.523763 5.235914 5.261354 4.916231 5.447540 21 C 8.466679 6.264484 6.496409 6.126551 6.741817 22 C 9.421365 7.344399 7.562093 7.319314 7.844902 23 C 9.536810 7.549552 7.604733 7.516074 7.880242 24 C 8.707901 6.719752 6.581236 6.570250 6.810109 25 C 7.670291 5.523561 5.328726 5.212404 5.507982 26 C 3.259595 2.525762 1.516947 2.515472 3.006572 27 C 3.943422 3.625351 2.523350 3.559700 3.579291 28 C 4.531436 4.763605 3.792511 4.700380 4.584060 29 C 4.582514 5.102003 4.331937 5.070113 5.086041 30 C 3.997523 4.386580 3.831889 4.401462 4.703010 31 C 3.290446 3.087007 2.547867 3.127862 3.706355 32 H 3.117407 4.442468 5.132789 6.640829 7.573791 33 H 1.077581 2.830803 3.658675 4.710731 5.873550 34 H 4.603844 2.599572 1.920297 2.527236 3.068567 35 H 4.668591 2.762352 2.159361 1.090497 2.156212 36 H 7.948884 5.591258 5.831106 4.937208 5.689540 37 H 8.607057 6.406926 6.778225 6.291642 7.028669 38 H 10.224485 8.199130 8.518516 8.249809 8.826496 39 H 9.038662 7.190318 6.928531 7.044336 7.142358 40 H 7.165396 5.052528 4.618479 4.582891 4.722869 41 H 4.418952 3.873272 2.715411 3.788722 3.673361 42 H 5.406033 6.148924 5.411200 6.114227 6.043614 43 H 4.481826 5.046265 4.675635 5.087271 5.452006 44 H 2.665270 1.087374 2.178346 2.673548 4.141054 45 H 3.283886 1.087797 2.157248 2.833813 4.199325 46 H 6.142459 4.161615 2.760313 2.154088 1.087939 47 H 6.760143 4.691455 3.500069 2.167306 1.088796 48 H 5.807267 4.235993 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598854 5.687407 0.000000 20 C 3.585557 2.530010 1.466033 4.221483 0.000000 21 C 4.709605 3.022228 2.496052 3.710363 1.397613 22 C 5.960955 4.396482 3.763632 2.447627 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449280 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193556 5.732097 10.294079 6.750918 27 C 4.835446 7.200591 6.552169 10.588692 7.394056 28 C 6.077620 8.476371 7.895285 11.935723 8.770104 29 C 6.520178 8.906951 8.515509 12.945049 9.535679 30 C 5.821418 8.120833 7.908248 12.713390 9.053191 31 C 4.491692 6.768290 6.556199 11.450779 7.717601 32 H 7.019729 8.422468 7.637399 9.956735 7.914737 33 H 5.498903 7.237803 7.041689 11.446361 8.022495 34 H 2.529529 4.276042 3.264168 7.120493 3.851955 35 H 2.116088 4.252486 4.323020 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591135 2.927953 37 H 4.814709 2.731866 2.718730 4.574227 2.152968 38 H 6.848464 5.060192 4.636396 2.663075 3.397059 39 H 6.161831 5.866958 4.619032 2.666451 3.396345 40 H 3.756427 4.016533 2.671388 4.586375 2.141196 41 H 4.860433 7.124756 6.299126 9.863631 6.960391 42 H 7.577929 9.966654 9.588023 13.970050 10.605073 43 H 6.461994 8.660893 8.591086 13.577656 9.806500 44 H 3.060614 4.679167 4.609128 9.551276 5.750785 45 H 2.612794 3.914376 3.434865 7.857990 4.297225 46 H 2.746477 4.795084 4.156553 8.493008 5.033083 47 H 2.700464 4.527346 4.398593 9.380583 5.563008 48 H 3.426835 5.714414 5.382093 10.168007 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006720 9.053887 9.029216 7.937264 6.724689 27 C 8.714701 9.636472 9.416523 8.208719 7.112203 28 C 10.091514 11.018850 10.782768 9.556896 8.479011 29 C 10.813082 11.837584 11.731425 10.566279 9.411067 30 C 10.258623 11.376336 11.430808 10.364250 9.128767 31 C 8.899550 10.035875 10.144042 9.126350 7.864615 32 H 8.766221 9.322836 9.097482 8.272129 7.647447 33 H 8.957871 10.007931 10.220192 9.410072 8.289029 34 H 5.171742 6.047486 5.879179 4.757094 3.587605 35 H 6.790271 8.055141 8.380815 7.520631 6.149029 36 H 2.920027 4.238647 5.259849 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139818 1.079924 41 H 8.304942 9.114517 8.760841 7.496316 6.497344 42 H 11.888734 12.904881 12.773582 11.589034 10.452535 43 H 10.959297 12.127316 12.268061 11.252484 9.987168 44 H 6.678119 7.855378 8.218785 7.485593 6.241777 45 H 5.251060 6.310035 6.565197 5.828758 4.665915 46 H 6.391700 7.365629 7.231935 6.067392 4.845289 47 H 6.770586 7.910644 8.043886 7.063532 5.760941 48 H 7.795470 8.883881 8.868130 7.746128 6.474171 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423806 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219405 5.217197 5.837710 6.421922 6.417062 33 H 3.299355 4.156645 4.572559 4.310215 3.475512 34 H 3.183460 3.589355 4.971578 5.853323 5.616078 35 H 2.703265 3.936443 4.873785 4.939433 4.025433 36 H 7.237581 8.269568 9.538230 9.933406 9.099123 37 H 8.289505 9.135565 10.493400 11.097888 10.419954 38 H 10.022312 10.652038 12.034726 12.820196 12.310165 39 H 8.176294 8.266918 9.568601 10.673197 10.610429 40 H 5.921106 6.188405 7.535819 8.523246 8.337649 41 H 2.139501 1.078136 2.143344 3.396533 3.861144 42 H 3.894345 3.393713 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168975 5.145561 5.204559 4.236075 45 H 3.446106 4.434944 5.672228 6.126196 5.453391 46 H 3.356480 3.618673 4.725459 5.487673 5.321956 47 H 3.999976 4.622959 5.535488 5.919126 5.450316 48 H 2.664985 3.048430 3.806701 4.220463 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842016 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252817 5.157680 0.000000 35 H 2.790449 7.032582 4.431219 3.528524 0.000000 36 H 7.750777 9.266393 8.091034 5.310266 5.194024 37 H 9.043791 9.166886 9.002297 5.702563 6.803445 38 H 10.955896 10.101541 10.795747 7.067899 8.924631 39 H 9.443335 8.329731 9.800524 5.026520 8.055898 40 H 7.130443 7.186678 7.784761 2.795178 5.600134 41 H 3.357010 5.088612 4.841915 3.145997 4.416488 42 H 3.376704 7.120422 5.082412 6.901673 5.937976 43 H 2.127786 7.110583 3.742444 6.533516 4.513865 44 H 2.948578 5.147011 2.581320 3.520629 2.464786 45 H 4.132131 4.646103 3.732568 2.361637 3.245275 46 H 4.347503 7.416411 6.336810 2.607515 3.053048 47 H 4.501467 8.586351 6.694000 3.903174 2.518047 48 H 3.199104 7.636110 5.733034 3.698601 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740900 4.280256 4.940613 2.472531 0.000000 41 H 8.198209 8.838703 10.154478 7.450109 5.522672 42 H 10.988243 12.176649 13.891998 11.657945 9.545079 43 H 9.585841 11.034335 13.026400 11.553243 9.242459 44 H 5.546340 6.652819 8.645534 8.045794 5.849789 45 H 4.817965 5.401879 7.141778 6.379177 4.346122 46 H 5.810462 6.836009 8.392487 6.285611 3.953924 47 H 5.427329 6.972958 8.846549 7.466391 5.083468 48 H 6.717026 8.086101 9.876454 7.999755 5.623566 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940527 2.521894 0.000000 44 H 4.625736 6.213784 4.689128 0.000000 45 H 4.473071 7.183200 6.118078 1.769819 0.000000 46 H 3.387626 6.440853 6.183997 4.647811 4.310880 47 H 4.739935 6.824270 6.074690 4.784558 4.893270 48 H 3.332802 5.111107 4.706334 4.428246 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117682658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719656794 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000035 0.000005 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000511 -0.000001540 -0.000001742 2 9 0.000000148 -0.000000545 -0.000000779 3 9 0.000002502 0.000001671 0.000000998 4 8 0.000000668 0.000000670 0.000000237 5 7 -0.000001370 0.000000176 0.000001013 6 7 -0.000001102 0.000001181 0.000001057 7 7 -0.000001015 0.000000907 0.000001988 8 7 0.000000196 -0.000000530 -0.000000353 9 7 -0.000001026 0.000000393 0.000001148 10 6 -0.000001345 0.000001599 0.000001692 11 6 -0.000000904 0.000000371 0.000000751 12 6 -0.000000665 -0.000000150 0.000000269 13 6 0.000000130 -0.000000074 -0.000000073 14 6 0.000000636 -0.000000614 -0.000000943 15 6 0.000001590 -0.000000414 -0.000000915 16 6 -0.000000028 -0.000000800 -0.000001081 17 6 -0.000000749 -0.000001489 -0.000001454 18 6 -0.000000265 -0.000000959 -0.000000913 19 6 -0.000001628 0.000000484 0.000000051 20 6 -0.000000752 -0.000000665 -0.000000310 21 6 -0.000001191 -0.000000941 -0.000000569 22 6 -0.000001228 -0.000000781 -0.000000397 23 6 -0.000000807 -0.000000097 0.000000453 24 6 -0.000000181 0.000000226 0.000000807 25 6 -0.000000115 0.000000071 -0.000000004 26 6 0.000000730 0.000000227 0.000000196 27 6 0.000001576 0.000000802 0.000000713 28 6 0.000001919 0.000001167 0.000000566 29 6 0.000001558 0.000000970 0.000000250 30 6 0.000000961 0.000000171 0.000000061 31 6 0.000000577 0.000000249 -0.000000369 32 1 -0.000001554 0.000001722 0.000002350 33 1 -0.000001246 0.000000208 0.000000475 34 1 0.000000288 0.000000292 0.000000449 35 1 0.000000430 -0.000000886 -0.000001008 36 1 -0.000001138 -0.000001947 -0.000001699 37 1 -0.000001737 -0.000001373 -0.000000977 38 1 -0.000001989 -0.000000872 -0.000000418 39 1 -0.000000004 0.000000766 0.000000758 40 1 0.000000351 0.000000235 0.000000115 41 1 0.000001572 0.000001149 0.000000837 42 1 0.000002062 0.000001013 0.000000379 43 1 0.000000963 -0.000000074 -0.000000375 44 1 -0.000001009 -0.000000528 -0.000000302 45 1 -0.000001006 -0.000000220 0.000000210 46 1 0.000001838 -0.000000131 -0.000000704 47 1 0.000001824 -0.000000827 -0.000001499 48 1 0.000002049 -0.000000260 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000096 Search for a local minimum. Step number 194 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 DE= -9.31D-10 DEPred=-9.17D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00167 0.00305 0.00327 0.00603 0.00684 Eigenvalues --- 0.00717 0.00776 0.01109 0.01427 0.01590 Eigenvalues --- 0.01620 0.01716 0.01786 0.01882 0.01949 Eigenvalues --- 0.02045 0.02107 0.02133 0.02149 0.02165 Eigenvalues --- 0.02189 0.02215 0.02238 0.02292 0.02317 Eigenvalues --- 0.02336 0.02377 0.02378 0.02724 0.02755 Eigenvalues --- 0.02918 0.03545 0.04037 0.04477 0.04554 Eigenvalues --- 0.04755 0.05033 0.05281 0.05400 0.05486 Eigenvalues --- 0.05583 0.05712 0.05991 0.06398 0.07047 Eigenvalues --- 0.07935 0.08544 0.08763 0.09273 0.11513 Eigenvalues --- 0.12332 0.13262 0.13744 0.13845 0.14003 Eigenvalues --- 0.14533 0.14692 0.15053 0.15289 0.15399 Eigenvalues --- 0.15538 0.15813 0.15942 0.16391 0.16784 Eigenvalues --- 0.17901 0.18545 0.19628 0.20019 0.20592 Eigenvalues --- 0.20782 0.21487 0.22025 0.22144 0.22337 Eigenvalues --- 0.22655 0.22917 0.23385 0.23638 0.24231 Eigenvalues --- 0.24641 0.24949 0.25800 0.26925 0.27316 Eigenvalues --- 0.28607 0.28996 0.30015 0.30130 0.32745 Eigenvalues --- 0.33813 0.34466 0.35256 0.35708 0.36244 Eigenvalues --- 0.36902 0.37728 0.38561 0.39051 0.42341 Eigenvalues --- 0.42547 0.43408 0.43634 0.44763 0.45256 Eigenvalues --- 0.45895 0.46031 0.46522 0.46865 0.47506 Eigenvalues --- 0.47968 0.48088 0.48690 0.49126 0.49635 Eigenvalues --- 0.49732 0.50054 0.50947 0.51897 0.52698 Eigenvalues --- 0.53792 0.54445 0.54521 0.55638 0.57044 Eigenvalues --- 0.58438 0.59580 0.60013 0.61396 0.61958 Eigenvalues --- 0.63028 0.63581 0.63816 0.65927 0.67691 Eigenvalues --- 0.71621 0.75317 1.33851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.74656646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67415365D-03 Quartic linear search produced a step of -0.00694. Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 -0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 -0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 -0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 -0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 -0.00000 0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 -0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 -0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 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-0.00000 -0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 -0.00000 0.00000 0.00000 -3.13917 D120 -0.00296 -0.00000 -0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 -0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 -0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.119366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064257 6.675678 2 9 0 -1.752086 11.004199 3.035852 3 9 0 2.296316 9.258790 -0.100032 4 8 0 1.182299 8.323106 4.443767 5 7 0 1.088871 11.261550 5.002158 6 7 0 2.345381 11.047029 5.440345 7 7 0 2.230177 12.965973 4.247761 8 7 0 -0.469176 7.321268 6.504810 9 7 0 3.560772 4.031863 12.060180 10 6 0 2.985820 12.095764 4.963100 11 6 0 1.043366 12.403345 4.290509 12 6 0 0.041207 10.303144 5.229383 13 6 0 0.060702 9.131444 4.219258 14 6 0 -1.251240 8.299384 4.378403 15 6 0 -1.236364 7.070975 3.468122 16 6 0 -1.416648 7.872526 5.805723 17 6 0 -2.172765 7.350928 8.051043 18 6 0 -0.872586 7.022498 7.785897 19 6 0 2.813048 4.542573 11.337328 20 6 0 0.073906 6.393683 8.712180 21 6 0 -0.174360 6.353318 10.086973 22 6 0 0.717542 5.746432 10.949451 23 6 0 1.888253 5.170111 10.448213 24 6 0 2.150197 5.213589 9.076944 25 6 0 1.249504 5.820105 8.221398 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207093 9.217000 1.972981 28 6 0 1.289289 9.684020 0.674068 29 6 0 0.369478 10.570374 0.144971 30 6 0 -0.666695 11.007044 0.957910 31 6 0 -0.744667 10.537904 2.253328 32 1 0 4.037237 12.242225 5.144327 33 1 0 0.133758 12.770100 3.844097 34 1 0 1.064420 7.914942 5.314799 35 1 0 -2.087819 8.945205 4.109635 36 1 0 -2.732576 7.191858 8.956071 37 1 0 -1.064058 6.817168 10.490091 38 1 0 0.522157 5.721140 12.011689 39 1 0 3.056754 4.769689 8.691768 40 1 0 1.444448 5.849700 7.159627 41 1 0 1.945717 8.532844 2.358653 42 1 0 0.472462 10.911535 -0.874151 43 1 0 -1.409208 11.707133 0.604461 44 1 0 -0.910994 10.826164 5.183063 45 1 0 0.174137 9.901055 6.231359 46 1 0 -0.369852 6.454997 3.699075 47 1 0 -2.138619 6.477994 3.608784 48 1 0 -1.178038 7.372881 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664164 4.216764 4.771021 0.000000 5 N 5.382781 3.464625 5.612604 2.992487 0.000000 6 N 6.163559 4.751069 5.822025 3.125009 1.347904 7 N 7.502774 4.601706 5.714095 4.763683 2.185579 8 N 2.552343 5.219531 7.417943 2.824703 4.495697 9 N 9.330555 12.580876 13.296254 9.059893 10.401651 10 C 7.340824 5.230062 5.844583 4.213709 2.072644 11 C 6.332953 3.368431 5.543912 4.085479 1.346184 12 C 3.972972 2.918725 5.880380 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749582 3.990373 5.477050 2.893033 5.031987 16 C 1.734580 4.194291 7.112367 2.968580 4.290550 17 C 1.713660 6.218962 9.489607 5.021356 5.935227 18 C 2.539399 6.260223 8.788107 4.133276 5.437469 19 C 8.174918 11.467675 12.382362 8.029505 9.394243 20 C 3.976433 7.537360 9.529062 4.813580 6.204074 21 C 4.692614 8.592917 10.877549 6.129141 7.179264 22 C 6.063022 9.816732 11.701293 7.012787 8.119403 23 C 6.751545 10.110972 11.320304 6.818587 8.210003 24 C 6.280715 9.233297 10.030049 5.663237 7.369404 25 C 4.968435 7.923021 9.064577 4.532110 6.324446 26 C 5.196106 2.367273 3.612935 2.342014 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656512 28 C 7.498999 4.070732 1.339461 4.009259 4.610980 29 C 7.723532 3.611985 2.343712 4.918388 4.958581 30 C 6.809028 2.344339 3.599315 4.772159 4.416189 31 C 5.508461 1.358186 4.052408 3.662861 3.382542 32 H 8.245913 6.284476 6.279728 4.899077 3.110434 33 H 6.276691 2.707041 5.706322 4.608123 2.128161 34 H 4.198877 4.761283 5.713483 0.969119 3.361269 35 H 2.833448 2.346313 6.086072 3.345493 4.031552 36 H 2.447652 7.109452 10.562905 6.080038 6.840999 37 H 4.415205 8.577313 11.375603 6.623595 7.382753 38 H 6.760813 10.660607 12.741915 8.029910 8.952699 39 H 7.103610 9.694505 9.900809 5.846868 7.722049 40 H 4.904706 7.334317 8.065371 3.682710 5.836884 41 H 6.510431 4.498882 2.587479 2.230359 3.894630 42 H 8.747237 4.499481 2.580169 5.956852 5.918909 43 H 7.236547 2.554084 4.496844 5.736533 5.077271 44 H 3.719150 2.312931 6.376096 3.345704 2.054689 45 H 3.612798 3.890826 6.708403 2.588783 2.049054 46 H 4.228103 4.800591 5.422446 2.540388 5.189301 47 H 3.536864 4.578667 6.415355 3.889747 5.936378 48 H 4.640892 3.726992 4.690213 3.248679 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651576 0.000000 9 N 9.721726 11.942475 7.610704 0.000000 10 C 1.318245 1.356455 6.091771 10.757584 0.000000 11 C 2.203851 1.314115 5.746165 11.695591 2.078488 12 C 2.430450 3.584108 3.283106 9.918473 3.457620 13 C 3.221844 4.405797 2.963318 9.986806 4.230462 14 C 4.648974 5.823606 2.467781 10.018828 5.719008 15 C 5.703294 6.883004 3.142085 10.299135 6.731292 16 C 4.935973 6.455213 1.300119 8.868126 6.158529 17 C 6.394571 8.085764 2.300854 7.743567 7.658972 18 C 5.661606 7.580926 1.375931 6.846025 6.970904 19 C 8.792102 11.025215 6.468954 1.158634 9.884903 20 C 6.125204 8.232590 2.455164 5.380106 7.419472 21 C 7.069029 9.143599 3.722330 4.820157 8.319645 22 C 7.816421 9.966067 4.862432 3.501061 9.016402 23 C 7.734719 9.966844 5.073005 2.586768 8.902572 24 C 6.876915 9.133830 4.233120 3.505125 8.061408 25 C 6.021290 8.234982 2.855525 4.824524 7.281153 26 C 3.702399 4.172077 4.422302 11.350020 4.319116 27 C 4.082562 4.502901 5.190487 11.583482 4.515746 28 C 5.068581 4.942445 6.532407 12.913174 5.204856 29 C 5.672070 5.102351 7.190798 13.960971 5.690908 30 C 5.400594 4.801290 6.662736 13.776249 5.528809 31 C 4.468186 4.327006 5.338328 12.531550 4.866860 32 H 2.092486 2.143154 6.809882 10.745516 1.076927 33 H 3.226183 2.143895 6.093660 12.474183 3.137061 34 H 3.386236 5.292493 2.029899 8.173754 4.614623 35 H 5.083475 5.901758 3.315726 10.920563 6.032929 36 H 7.280682 8.951956 3.338923 7.695927 8.525970 37 H 7.417273 9.360902 4.060846 5.622469 8.649435 38 H 8.652849 10.755627 5.819697 3.476952 9.817742 39 H 7.105125 9.360101 4.870885 3.484914 8.220667 40 H 5.547958 7.729015 2.501251 5.639042 6.798078 41 H 3.997209 4.827243 4.948762 10.816047 4.534243 42 H 6.587795 5.791741 8.259889 14.972124 6.464741 43 H 6.157795 5.301267 7.411719 14.657557 6.202018 44 H 3.273982 3.914145 3.771805 10.651477 4.104318 45 H 2.579392 4.189951 2.672812 8.938225 3.785603 46 H 5.611708 7.032355 2.938102 9.551412 6.684052 47 H 6.658600 7.847836 3.447480 10.482974 7.723560 48 H 5.917152 6.798898 4.142324 11.246169 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498936 2.477774 17 C 7.071918 4.645321 4.779245 3.903468 4.685977 18 C 6.696426 4.258335 4.247304 3.658529 4.333343 19 C 10.704259 8.841621 8.905058 8.891496 9.204073 20 C 7.523766 5.235917 5.261355 4.916231 5.447538 21 C 8.466680 6.264485 6.496408 6.126551 6.741815 22 C 9.421367 7.344401 7.562093 7.319313 7.844899 23 C 9.536814 7.549556 7.604734 7.516074 7.880240 24 C 8.707905 6.719757 6.581238 6.570251 6.810107 25 C 7.670294 5.523565 5.328727 5.212404 5.507980 26 C 3.259594 2.525762 1.516947 2.515473 3.006574 27 C 3.943417 3.625350 2.523350 3.559702 3.579295 28 C 4.531430 4.763604 3.792511 4.700383 4.584066 29 C 4.582510 5.102002 4.331937 5.070115 5.086045 30 C 3.997522 4.386580 3.831889 4.401464 4.703012 31 C 3.290447 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132791 6.640831 7.573794 33 H 1.077581 2.830805 3.658674 4.710733 5.873552 34 H 4.603844 2.599572 1.920297 2.527235 3.068567 35 H 4.668594 2.762352 2.159362 1.090497 2.156212 36 H 7.948887 5.591259 5.831106 4.937208 5.689539 37 H 8.607057 6.406925 6.778223 6.291641 7.028667 38 H 10.224487 8.199131 8.518515 8.249809 8.826494 39 H 9.038667 7.190324 6.928533 7.044336 7.142356 40 H 7.165400 5.052533 4.618481 4.582891 4.722867 41 H 4.418946 3.873270 2.715411 3.788724 3.673366 42 H 5.406029 6.148923 5.411201 6.114230 6.043618 43 H 4.481827 5.046265 4.675635 5.087273 5.452008 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807269 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193556 5.732097 10.294079 6.750918 27 C 4.835446 7.200590 6.552168 10.588690 7.394054 28 C 6.077621 8.476372 7.895284 11.935720 8.770103 29 C 6.520179 8.906952 8.515509 12.945048 9.535679 30 C 5.821419 8.120835 7.908249 12.713391 9.053192 31 C 4.491693 6.768292 6.556201 11.450781 7.717603 32 H 7.019728 8.422464 7.637396 9.956733 7.914734 33 H 5.498906 7.237808 7.041693 11.446366 8.022500 34 H 2.529526 4.276038 3.264165 7.120493 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731866 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586375 2.141196 41 H 4.860433 7.124754 6.299124 9.863627 6.960387 42 H 7.577930 9.966656 9.588024 13.970048 10.605073 43 H 6.461996 8.660896 8.591088 13.577658 9.806502 44 H 3.060616 4.679170 4.609132 9.551282 5.750789 45 H 2.612794 3.914375 3.434866 7.857995 4.297228 46 H 2.746477 4.795082 4.156551 8.493005 5.033081 47 H 2.700463 4.527344 4.398591 9.380579 5.563005 48 H 3.426835 5.714413 5.382092 10.168005 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053887 9.029217 7.937264 6.724690 27 C 8.714698 9.636469 9.416521 8.208717 7.112201 28 C 10.091512 11.018847 10.782766 9.556895 8.479009 29 C 10.813081 11.837583 11.731425 10.566279 9.411066 30 C 10.258623 11.376337 11.430809 10.364252 9.128768 31 C 8.899551 10.035877 10.144043 9.126352 7.864617 32 H 8.766215 9.322831 9.097480 8.272129 7.647447 33 H 8.957876 10.007936 10.220198 9.410078 8.289033 34 H 5.171739 6.047484 5.879178 4.757095 3.587605 35 H 6.790271 8.055140 8.380815 7.520631 6.149029 36 H 2.920027 4.238647 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304938 9.114512 8.760837 7.496313 6.497341 42 H 11.888733 12.904880 12.773581 11.589033 10.452534 43 H 10.959298 12.127318 12.268063 11.252486 9.987170 44 H 6.678122 7.855383 8.218791 7.485599 6.241783 45 H 5.251061 6.310037 6.565202 5.828765 4.665920 46 H 6.391698 7.365626 7.231932 6.067390 4.845287 47 H 6.770583 7.910641 8.043883 7.063529 5.760938 48 H 7.795468 8.883880 8.868128 7.746127 6.474169 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219408 5.217196 5.837709 6.421924 6.417066 33 H 3.299352 4.156638 4.572551 4.310208 3.475509 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873789 4.939438 4.025437 36 H 7.237581 8.269568 9.538230 9.933408 9.099126 37 H 8.289504 9.135562 10.493398 11.097887 10.419954 38 H 10.022311 10.652035 12.034723 12.820194 12.310166 39 H 8.176295 8.266917 9.568599 10.673197 10.610430 40 H 5.921107 6.188404 7.535818 8.523246 8.337650 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236074 45 H 3.446106 4.434943 5.672227 6.126196 5.453391 46 H 3.356481 3.618676 4.725463 5.487676 5.321957 47 H 3.999978 4.622964 5.535495 5.919131 5.450319 48 H 2.664988 3.048437 3.806708 4.220468 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842020 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252817 5.157680 0.000000 35 H 2.790452 7.032584 4.431223 3.528523 0.000000 36 H 7.750779 9.266390 8.091041 5.310263 5.194024 37 H 9.043792 9.166879 9.002300 5.702559 6.803444 38 H 10.955897 10.101535 10.795752 7.067896 8.924630 39 H 9.443337 8.329735 9.800530 5.026522 8.055898 40 H 7.130445 7.186680 7.784766 2.795180 5.600134 41 H 3.357011 5.088609 4.841908 3.145996 4.416491 42 H 3.376704 7.120424 5.082406 6.901673 5.937981 43 H 2.127786 7.110588 3.742443 6.533516 4.513868 44 H 2.948578 5.147011 2.581322 3.520630 2.464786 45 H 4.132132 4.646102 3.732569 2.361638 3.245274 46 H 4.347505 7.416414 6.336811 2.607516 3.053049 47 H 4.501470 8.586353 6.694002 3.903174 2.518047 48 H 3.199106 7.636114 5.733035 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838698 10.154473 7.450106 5.522670 42 H 10.988246 12.176648 13.891996 11.657943 9.545079 43 H 9.585844 11.034336 13.026401 11.553245 9.242460 44 H 5.546344 6.652821 8.645538 8.045801 5.849795 45 H 4.817964 5.401878 7.141779 6.379185 4.346130 46 H 5.810460 6.836007 8.392484 6.285608 3.953921 47 H 5.427326 6.972956 8.846546 7.466387 5.083464 48 H 6.717024 8.086099 9.876452 7.999752 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689128 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387630 6.440856 6.183998 4.647813 4.310882 47 H 4.739940 6.824275 6.074692 4.784558 4.893269 48 H 3.332809 5.111112 4.706336 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116538160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718512311 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000003 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000514 -0.000001553 -0.000001750 2 9 0.000000026 -0.000000573 -0.000000610 3 9 0.000002402 0.000001713 0.000001085 4 8 0.000000629 0.000000558 0.000000321 5 7 -0.000001042 0.000000261 0.000000926 6 7 -0.000001111 0.000000984 0.000001290 7 7 -0.000001228 0.000000966 0.000001722 8 7 -0.000000132 -0.000000485 -0.000000529 9 7 -0.000001223 0.000000472 0.000000894 10 6 -0.000001454 0.000001349 0.000001749 11 6 -0.000001124 0.000000535 0.000000887 12 6 -0.000000644 -0.000000060 0.000000105 13 6 0.000000297 0.000000006 -0.000000017 14 6 0.000000630 -0.000000551 -0.000000781 15 6 0.000001622 -0.000000419 -0.000000978 16 6 0.000000300 -0.000000955 -0.000000856 17 6 -0.000000783 -0.000001542 -0.000001409 18 6 -0.000000205 -0.000000917 -0.000001009 19 6 -0.000001261 0.000000336 0.000000518 20 6 -0.000000601 -0.000000597 -0.000000457 21 6 -0.000001283 -0.000000960 -0.000000563 22 6 -0.000001260 -0.000000739 -0.000000274 23 6 -0.000000896 -0.000000051 0.000000211 24 6 -0.000000345 0.000000278 0.000000590 25 6 -0.000000097 -0.000000037 0.000000077 26 6 0.000000718 0.000000348 0.000000166 27 6 0.000001452 0.000000872 0.000000517 28 6 0.000001829 0.000001183 0.000000560 29 6 0.000001622 0.000000841 0.000000370 30 6 0.000001140 0.000000209 -0.000000116 31 6 0.000000726 0.000000025 -0.000000408 32 1 -0.000001585 0.000001707 0.000002380 33 1 -0.000001203 0.000000184 0.000000514 34 1 0.000000328 0.000000328 0.000000339 35 1 0.000000487 -0.000000878 -0.000001151 36 1 -0.000001192 -0.000001923 -0.000001612 37 1 -0.000001762 -0.000001368 -0.000000930 38 1 -0.000001984 -0.000000890 -0.000000351 39 1 0.000000047 0.000000786 0.000000785 40 1 0.000000359 0.000000247 0.000000181 41 1 0.000001548 0.000001170 0.000000810 42 1 0.000002049 0.000001003 0.000000454 43 1 0.000000987 -0.000000081 -0.000000368 44 1 -0.000000940 -0.000000500 -0.000000267 45 1 -0.000000998 -0.000000186 0.000000128 46 1 0.000001793 -0.000000045 -0.000000653 47 1 0.000001857 -0.000000828 -0.000001545 48 1 0.000002020 -0.000000223 -0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000042 Search for a local minimum. Step number 195 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 96 99 100 101 102 103 104 105 106 109 110 111 112 114 115 116 117 118 120 122 123 124 125 126 127 128 129 132 133 134 135 136 137 140 141 142 143 144 145 146 147 148 149 150 151 153 154 155 156 157 158 159 161 162 163 166 168 169 171 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 DE= 1.96D-11 DEPred=-4.12D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00164 0.00210 0.00306 0.00507 0.00646 Eigenvalues --- 0.00730 0.00831 0.00989 0.01396 0.01558 Eigenvalues --- 0.01634 0.01679 0.01772 0.01831 0.01937 Eigenvalues --- 0.02020 0.02093 0.02128 0.02140 0.02163 Eigenvalues --- 0.02194 0.02212 0.02241 0.02279 0.02318 Eigenvalues --- 0.02358 0.02382 0.02415 0.02734 0.02760 Eigenvalues --- 0.03005 0.03555 0.04026 0.04171 0.04630 Eigenvalues --- 0.04726 0.04911 0.05167 0.05410 0.05499 Eigenvalues --- 0.05566 0.05670 0.05947 0.06311 0.07180 Eigenvalues --- 0.07847 0.08251 0.08492 0.08969 0.11349 Eigenvalues --- 0.12195 0.12977 0.13112 0.13808 0.14131 Eigenvalues --- 0.14370 0.14627 0.14802 0.15177 0.15206 Eigenvalues --- 0.15546 0.15734 0.15891 0.16180 0.16687 Eigenvalues --- 0.17364 0.18478 0.19535 0.20155 0.20372 Eigenvalues --- 0.20722 0.21243 0.21827 0.22085 0.22312 Eigenvalues --- 0.22536 0.22689 0.23033 0.23497 0.24109 Eigenvalues --- 0.24611 0.24953 0.25313 0.26531 0.27523 Eigenvalues --- 0.28248 0.29099 0.29962 0.30330 0.33143 Eigenvalues --- 0.33341 0.33909 0.34708 0.35505 0.36323 Eigenvalues --- 0.37031 0.37790 0.38242 0.40008 0.41707 Eigenvalues --- 0.42424 0.43303 0.43522 0.44018 0.44562 Eigenvalues --- 0.45667 0.45835 0.46567 0.46791 0.47390 Eigenvalues --- 0.47895 0.47992 0.48552 0.49095 0.49679 Eigenvalues --- 0.49793 0.50408 0.50669 0.51250 0.52901 Eigenvalues --- 0.53163 0.54218 0.55666 0.56249 0.58213 Eigenvalues --- 0.59485 0.59919 0.60222 0.61799 0.62576 Eigenvalues --- 0.63249 0.63729 0.64847 0.66360 0.70595 Eigenvalues --- 0.73204 0.75371 1.33823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-8.99028151D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64161586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 -0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 -0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A63 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 -0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00000 -0.00000 3.14442 A85 3.14250 -0.00000 0.00000 0.00000 0.00000 3.14251 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 -0.00000 0.00000 0.00000 0.00000 3.13545 D3 0.00628 0.00000 0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95341 -0.00000 0.00000 -0.00000 -0.00000 -0.95341 D7 -3.03070 0.00000 0.00000 -0.00000 -0.00000 -3.03070 D8 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00874 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.20655 -0.00000 0.00000 0.00000 0.00000 1.20656 D31 -2.96044 -0.00000 0.00000 0.00000 0.00000 -2.96044 D32 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D33 -2.96093 0.00000 0.00000 0.00000 0.00000 -2.96093 D34 -0.84474 0.00000 0.00000 0.00000 0.00000 -0.84474 D35 1.26426 0.00000 0.00000 0.00000 0.00000 1.26426 D36 -0.87818 0.00000 0.00000 0.00000 0.00000 -0.87818 D37 1.23800 0.00000 0.00000 0.00000 0.00000 1.23801 D38 -2.93618 0.00000 0.00000 0.00000 0.00000 -2.93618 D39 -0.96035 -0.00000 0.00000 0.00000 0.00000 -0.96035 D40 1.16495 -0.00000 0.00000 0.00000 0.00000 1.16495 D41 -3.05618 0.00000 0.00000 0.00000 0.00000 -3.05618 D42 -3.07239 -0.00000 0.00000 0.00000 0.00000 -3.07239 D43 -0.94709 0.00000 0.00000 0.00000 0.00000 -0.94709 D44 1.11497 0.00000 0.00000 0.00000 0.00000 1.11497 D45 1.08631 -0.00000 0.00000 0.00000 0.00000 1.08632 D46 -3.07157 -0.00000 0.00000 0.00000 0.00000 -3.07157 D47 -1.00951 0.00000 0.00000 0.00000 0.00000 -1.00951 D48 0.06410 0.00000 0.00000 0.00000 0.00000 0.06410 D49 -3.07967 0.00000 0.00000 0.00000 0.00000 -3.07967 D50 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 D51 -0.98686 -0.00000 0.00000 0.00000 0.00000 -0.98686 D52 -2.02273 0.00000 0.00000 0.00000 0.00000 -2.02272 D53 1.11669 0.00000 0.00000 0.00000 0.00000 1.11669 D54 1.01117 0.00000 0.00000 0.00000 0.00000 1.01117 D55 3.10837 0.00000 0.00000 0.00000 0.00000 3.10837 D56 -1.07534 0.00000 0.00000 0.00000 0.00000 -1.07534 D57 -1.11555 -0.00000 0.00000 0.00000 0.00000 -1.11554 D58 0.98165 -0.00000 0.00000 0.00000 0.00000 0.98165 D59 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D60 3.08635 -0.00000 0.00000 0.00000 0.00000 3.08635 D61 -1.09964 -0.00000 0.00000 0.00000 0.00000 -1.09963 D62 0.99984 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.30277 0.00000 0.00000 0.00000 0.00000 2.30277 D64 -0.84486 0.00000 0.00000 0.00000 0.00000 -0.84486 D65 -1.84244 0.00000 0.00000 0.00000 0.00000 -1.84244 D66 1.29312 0.00000 0.00000 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D85 0.00616 -0.00000 0.00000 0.00000 0.00000 0.00616 D86 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13793 D87 -3.11500 0.00000 0.00000 -0.00000 -0.00000 -3.11500 D88 0.01678 0.00000 0.00000 -0.00000 -0.00000 0.01678 D89 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D90 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D91 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D92 -3.12998 -0.00000 0.00000 -0.00000 -0.00000 -3.12998 D93 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D94 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D95 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13901 -0.00000 0.00000 0.00000 0.00000 3.13901 D97 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D98 -3.13378 -0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D100 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 0.00000 0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.144027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064255 6.675676 2 9 0 -1.752084 11.004203 3.035856 3 9 0 2.296313 9.258792 -0.100035 4 8 0 1.182297 8.323100 4.443764 5 7 0 1.088874 11.261545 5.002159 6 7 0 2.345387 11.047021 5.440338 7 7 0 2.230179 12.965971 4.247764 8 7 0 -0.469178 7.321265 6.504808 9 7 0 3.560778 4.031883 12.060187 10 6 0 2.985824 12.095757 4.963095 11 6 0 1.043367 12.403343 4.290516 12 6 0 0.041210 10.303139 5.229385 13 6 0 0.060702 9.131441 4.219257 14 6 0 -1.251242 8.299383 4.378401 15 6 0 -1.236367 7.070975 3.468120 16 6 0 -1.416649 7.872523 5.805721 17 6 0 -2.172766 7.350926 8.051041 18 6 0 -0.872588 7.022495 7.785895 19 6 0 2.813052 4.542586 11.337332 20 6 0 0.073904 6.393681 8.712178 21 6 0 -0.174365 6.353312 10.086971 22 6 0 0.717537 5.746430 10.949451 23 6 0 1.888254 5.170117 10.448215 24 6 0 2.150201 5.213598 9.076947 25 6 0 1.249506 5.820110 8.221399 26 6 0 0.169081 9.642184 2.794994 27 6 0 1.207092 9.216999 1.972979 28 6 0 1.289287 9.684022 0.674067 29 6 0 0.369477 10.570379 0.144972 30 6 0 -0.666694 11.007050 0.957913 31 6 0 -0.744665 10.537908 2.253330 32 1 0 4.037243 12.242216 5.144316 33 1 0 0.133758 12.770101 3.844108 34 1 0 1.064419 7.914935 5.314796 35 1 0 -2.087820 8.945205 4.109636 36 1 0 -2.732577 7.191856 8.956069 37 1 0 -1.064067 6.817156 10.490088 38 1 0 0.522150 5.721136 12.011688 39 1 0 3.056760 4.769703 8.691772 40 1 0 1.444452 5.849707 7.159629 41 1 0 1.945713 8.532840 2.358648 42 1 0 0.472461 10.911542 -0.874149 43 1 0 -1.409206 11.707141 0.604467 44 1 0 -0.910991 10.826160 5.183067 45 1 0 0.174141 9.901048 6.231360 46 1 0 -0.369857 6.454994 3.699072 47 1 0 -2.138624 6.477997 3.608780 48 1 0 -1.178039 7.372882 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216765 4.771022 0.000000 5 N 5.382782 3.464623 5.612603 2.992489 0.000000 6 N 6.163562 4.751066 5.822019 3.125009 1.347904 7 N 7.502775 4.601703 5.714097 4.763687 2.185579 8 N 2.552343 5.219531 7.417944 2.824703 4.495696 9 N 9.330555 12.580870 13.296257 9.059891 10.401638 10 C 7.340827 5.230058 5.844578 4.213711 2.072645 11 C 6.332952 3.368429 5.543917 4.085483 1.346184 12 C 3.972972 2.918726 5.880380 2.416575 1.437975 13 C 3.996031 2.862493 4.865230 1.400641 2.491468 14 C 2.840365 3.060935 5.793272 2.434532 3.826176 15 C 3.749581 3.990376 5.477052 2.893032 5.031988 16 C 1.734581 4.194292 7.112368 2.968580 4.290551 17 C 1.713660 6.218962 9.489608 5.021356 5.935227 18 C 2.539399 6.260222 8.788108 4.133275 5.437468 19 C 8.174918 11.467670 12.382365 8.029503 9.394232 20 C 3.976433 7.537358 9.529064 4.813580 6.204071 21 C 4.692613 8.592916 10.877552 6.129142 7.179264 22 C 6.063022 9.816730 11.701297 7.012788 8.119400 23 C 6.751545 10.110968 11.320307 6.818586 8.209995 24 C 6.280715 9.233293 10.030051 5.663235 7.369394 25 C 4.968436 7.923018 9.064579 4.532108 6.324438 26 C 5.196106 2.367273 3.612935 2.342014 2.887893 27 C 6.352438 3.616701 2.342122 2.627632 3.656512 28 C 7.498999 4.070732 1.339461 4.009260 4.610979 29 C 7.723532 3.611985 2.343712 4.918388 4.958579 30 C 6.809028 2.344339 3.599315 4.772159 4.416187 31 C 5.508461 1.358186 4.052408 3.662861 3.382540 32 H 8.245917 6.284471 6.279719 4.899077 3.110435 33 H 6.276687 2.707040 5.706330 4.608127 2.128161 34 H 4.198877 4.761284 5.713484 0.969118 3.361270 35 H 2.833447 2.346315 6.086073 3.345493 4.031552 36 H 2.447652 7.109450 10.562906 6.080038 6.840999 37 H 4.415203 8.577312 11.375607 6.623598 7.382757 38 H 6.760812 10.660605 12.741919 8.029912 8.952698 39 H 7.103611 9.694501 9.900811 5.846864 7.722035 40 H 4.904708 7.334315 8.065373 3.682706 5.836874 41 H 6.510431 4.498883 2.587479 2.230359 3.894631 42 H 8.747236 4.499481 2.580169 5.956853 5.918908 43 H 7.236546 2.554083 4.496844 5.736533 5.077268 44 H 3.719149 2.312931 6.376097 3.345704 2.054689 45 H 3.612800 3.890827 6.708403 2.588783 2.049054 46 H 4.228101 4.800595 5.422450 2.540388 5.189303 47 H 3.536863 4.578668 6.415356 3.889746 5.936378 48 H 4.640891 3.726995 4.690213 3.248676 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651577 0.000000 9 N 9.721715 11.942461 7.610704 0.000000 10 C 1.318245 1.356455 6.091772 10.757572 0.000000 11 C 2.203850 1.314115 5.746164 11.695576 2.078487 12 C 2.430451 3.584109 3.283104 9.918461 3.457621 13 C 3.221842 4.405798 2.963318 9.986802 4.230462 14 C 4.648974 5.823607 2.467781 10.018829 5.719008 15 C 5.703292 6.883005 3.142086 10.299141 6.731292 16 C 4.935975 6.455214 1.300119 8.868125 6.158530 17 C 6.394575 8.085763 2.300854 7.743567 7.658974 18 C 5.661608 7.580926 1.375931 6.846026 6.970906 19 C 8.792094 11.025204 6.468954 1.158634 9.884894 20 C 6.125205 8.232588 2.455164 5.380107 7.419473 21 C 7.069034 9.143600 3.722330 4.820156 8.319650 22 C 7.816424 9.966065 4.862432 3.501060 9.016404 23 C 7.734714 9.966837 5.073005 2.586768 8.902567 24 C 6.876906 9.133821 4.233119 3.505125 8.061399 25 C 6.021283 8.234975 2.855525 4.824524 7.281147 26 C 3.702394 4.172077 4.422302 11.350017 4.319112 27 C 4.082557 4.502904 5.190488 11.583481 4.515743 28 C 5.068575 4.942446 6.532408 12.913174 5.204851 29 C 5.672063 5.102349 7.190799 13.960970 5.690901 30 C 5.400588 4.801287 6.662737 13.776246 5.528802 31 C 4.468180 4.327003 5.338328 12.531546 4.866855 32 H 2.092486 2.143153 6.809884 10.745504 1.076927 33 H 3.226183 2.143895 6.093658 12.474168 3.137061 34 H 3.386237 5.292496 2.029900 8.173751 4.614625 35 H 5.083475 5.901758 3.315726 10.920562 6.032930 36 H 7.280686 8.951955 3.338923 7.695927 8.525973 37 H 7.417284 9.360907 4.060846 5.622469 8.649445 38 H 8.652854 10.755627 5.819697 3.476951 9.817747 39 H 7.105110 9.360088 4.870885 3.484915 8.220653 40 H 5.547947 7.729006 2.501251 5.639042 6.798069 41 H 3.997206 4.827248 4.948763 10.816049 4.534243 42 H 6.587788 5.791740 8.259890 14.972123 6.464734 43 H 6.157789 5.301263 7.411719 14.657552 6.202012 44 H 3.273983 3.914145 3.771801 10.651464 4.104319 45 H 2.579395 4.189952 2.672809 8.938212 3.785606 46 H 5.611708 7.032359 2.938102 9.551419 6.684053 47 H 6.658599 7.847837 3.447483 10.482984 7.723560 48 H 5.917148 6.798899 4.142324 11.246174 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417024 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857276 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498936 2.477773 17 C 7.071915 4.645320 4.779244 3.903468 4.685977 18 C 6.696424 4.258333 4.247303 3.658529 4.333344 19 C 10.704247 8.841611 8.905055 8.891497 9.204077 20 C 7.523762 5.235912 5.261354 4.916232 5.447540 21 C 8.466678 6.264483 6.496408 6.126551 6.741816 22 C 9.421363 7.344397 7.562092 7.319314 7.844901 23 C 9.536805 7.549548 7.604732 7.516075 7.880244 24 C 8.707895 6.719747 6.581234 6.570252 6.810113 25 C 7.670287 5.523557 5.328725 5.212405 5.507984 26 C 3.259596 2.525762 1.516947 2.515473 3.006575 27 C 3.943421 3.625350 2.523350 3.559702 3.579296 28 C 4.531434 4.763604 3.792511 4.700383 4.584067 29 C 4.582512 5.102002 4.331938 5.070116 5.086047 30 C 3.997522 4.386580 3.831889 4.401465 4.703015 31 C 3.290446 3.087008 2.547868 3.127865 3.706360 32 H 3.117407 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830805 3.658677 4.710734 5.873555 34 H 4.603846 2.599571 1.920297 2.527236 3.068566 35 H 4.668594 2.762353 2.159362 1.090497 2.156212 36 H 7.948884 5.591257 5.831105 4.937208 5.689539 37 H 8.607058 6.406926 6.778225 6.291640 7.028666 38 H 10.224484 8.199128 8.518515 8.249809 8.826495 39 H 9.038654 7.190312 6.928529 7.044337 7.142362 40 H 7.165391 5.052524 4.618477 4.582893 4.722873 41 H 4.418952 3.873270 2.715411 3.788724 3.673366 42 H 5.406031 6.148924 5.411201 6.114230 6.043620 43 H 4.481826 5.046265 4.675635 5.087273 5.452010 44 H 2.665271 1.087374 2.178345 2.673548 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142465 4.161617 2.760316 2.154089 1.087939 47 H 6.760146 4.691456 3.500070 2.167306 1.088796 48 H 5.807271 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022226 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712921 1.397100 26 C 3.835454 6.193556 5.732097 10.294076 6.750918 27 C 4.835446 7.200591 6.552168 10.588690 7.394055 28 C 6.077622 8.476372 7.895285 11.935721 8.770104 29 C 6.520180 8.906952 8.515510 12.945047 9.535679 30 C 5.821420 8.120834 7.908249 12.713388 9.053191 31 C 4.491694 6.768292 6.556200 11.450777 7.717602 32 H 7.019730 8.422469 7.637399 9.956726 7.914736 33 H 5.498905 7.237803 7.041689 11.446354 8.022494 34 H 2.529527 4.276039 3.264165 7.120491 3.851953 35 H 2.116087 4.252484 4.323018 9.779631 5.689176 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731862 2.718729 4.574226 2.152968 38 H 6.848463 5.060189 4.636395 2.663075 3.397059 39 H 6.161832 5.866958 4.619032 2.666451 3.396344 40 H 3.756428 4.016534 2.671388 4.586374 2.141196 41 H 4.860433 7.124755 6.299125 9.863628 6.960389 42 H 7.577931 9.966656 9.588024 13.970047 10.605074 43 H 6.461996 8.660895 8.591087 13.577654 9.806500 44 H 3.060614 4.679167 4.609127 9.551270 5.750783 45 H 2.612794 3.914375 3.434863 7.857984 4.297223 46 H 2.746476 4.795081 4.156551 8.493010 5.033082 47 H 2.700464 4.527345 4.398593 9.380588 5.563009 48 H 3.426834 5.714414 5.382092 10.168008 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053887 9.029215 7.937262 6.724688 27 C 8.714700 9.636470 9.416521 8.208717 7.112201 28 C 10.091514 11.018849 10.782767 9.556895 8.479010 29 C 10.813082 11.837583 11.731424 10.566278 9.411066 30 C 10.258623 11.376336 11.430808 10.364250 9.128767 31 C 8.899551 10.035876 10.144041 9.126350 7.864615 32 H 8.766223 9.322836 9.097477 8.272121 7.647441 33 H 8.957871 10.007929 10.220188 9.410068 8.289025 34 H 5.171741 6.047485 5.879177 4.757092 3.587603 35 H 6.790269 8.055139 8.380814 7.520631 6.149030 36 H 2.920025 4.238646 5.259848 5.269690 4.275327 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304941 9.114515 8.760839 7.496314 6.497342 42 H 11.888734 12.904881 12.773581 11.589033 10.452534 43 H 10.959297 12.127316 12.268060 11.252483 9.987168 44 H 6.678118 7.855376 8.218782 7.485589 6.241774 45 H 5.251059 6.310032 6.565193 5.828753 4.665911 46 H 6.391698 7.365628 7.231936 6.067395 4.845292 47 H 6.770585 7.910645 8.043890 7.063538 5.760946 48 H 7.795469 8.883881 8.868130 7.746130 6.474172 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219402 5.217190 5.837700 6.421914 6.417057 33 H 3.299356 4.156645 4.572559 4.310214 3.475513 34 H 3.183460 3.589355 4.971579 5.853324 5.616079 35 H 2.703269 3.936447 4.873790 4.939439 4.025438 36 H 7.237581 8.269568 9.538231 9.933408 9.099125 37 H 8.289505 9.135565 10.493400 11.097889 10.419955 38 H 10.022311 10.652037 12.034725 12.820195 12.310165 39 H 8.176292 8.266916 9.568599 10.673196 10.610427 40 H 5.921105 6.188403 7.535818 8.523246 8.337649 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875978 4.168973 5.145560 5.204558 4.236075 45 H 3.446106 4.434943 5.672227 6.126196 5.453392 46 H 3.356485 3.618680 4.725467 5.487681 5.321962 47 H 3.999979 4.622964 5.535495 5.919132 5.450321 48 H 2.664988 3.048436 3.806708 4.220470 3.951937 31 32 33 34 35 31 C 0.000000 32 H 5.842012 0.000000 33 H 2.878348 4.148060 0.000000 34 H 4.418749 5.252818 5.157682 0.000000 35 H 2.790454 7.032584 4.431223 3.528524 0.000000 36 H 7.750779 9.266395 8.091035 5.310264 5.194022 37 H 9.043792 9.166892 9.002298 5.702562 6.803443 38 H 10.955896 10.101543 10.795745 7.067898 8.924629 39 H 9.443333 8.329720 9.800518 5.026517 8.055898 40 H 7.130444 7.186670 7.784758 2.795175 5.600135 41 H 3.357011 5.088606 4.841916 3.145996 4.416491 42 H 3.376704 7.120414 5.082412 6.901674 5.937982 43 H 2.127785 7.110579 3.742445 6.533516 4.513869 44 H 2.948578 5.147012 2.581321 3.520629 2.464787 45 H 4.132132 4.646105 3.732568 2.361637 3.245276 46 H 4.347509 7.416414 6.336816 2.607516 3.053049 47 H 4.501471 8.586352 6.694003 3.903174 2.518046 48 H 3.199109 7.636110 5.733039 3.698600 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297289 0.000000 38 H 4.700327 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740901 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838702 10.154477 7.450106 5.522670 42 H 10.988245 12.176649 13.891997 11.657943 9.545079 43 H 9.585842 11.034336 13.026399 11.553242 9.242459 44 H 5.546340 6.652819 8.645532 8.045789 5.849786 45 H 4.817964 5.401880 7.141776 6.379171 4.346118 46 H 5.810459 6.836006 8.392485 6.285615 3.953927 47 H 5.427327 6.972955 8.846549 7.466398 5.083475 48 H 6.717024 8.086098 9.876453 7.999757 5.623568 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625734 6.213783 4.689128 0.000000 45 H 4.473071 7.183200 6.118078 1.769819 0.000000 46 H 3.387632 6.440860 6.184002 4.647813 4.310882 47 H 4.739939 6.824276 6.074693 4.784558 4.893270 48 H 3.332806 5.111114 4.706339 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117483297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719457442 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000004 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000264 -0.000001681 -0.000001636 2 9 0.000000198 -0.000000648 -0.000000646 3 9 0.000002251 0.000001731 0.000001194 4 8 0.000000644 0.000000650 0.000000126 5 7 -0.000000853 0.000000639 0.000000768 6 7 -0.000001104 0.000000724 0.000001445 7 7 -0.000001774 0.000000963 0.000001474 8 7 -0.000000077 -0.000000495 -0.000000672 9 7 -0.000001377 0.000000475 0.000000765 10 6 -0.000001462 0.000001118 0.000001968 11 6 -0.000001207 0.000000508 0.000000761 12 6 -0.000000615 -0.000000004 0.000000047 13 6 0.000000392 0.000000012 -0.000000073 14 6 0.000000802 -0.000000591 -0.000000801 15 6 0.000001687 -0.000000408 -0.000001042 16 6 -0.000000042 -0.000000749 -0.000000815 17 6 -0.000000891 -0.000001529 -0.000001513 18 6 -0.000000416 -0.000000994 -0.000000642 19 6 -0.000000950 0.000000215 0.000000752 20 6 -0.000000639 -0.000000451 -0.000000236 21 6 -0.000001272 -0.000001102 -0.000000496 22 6 -0.000001604 -0.000000480 -0.000000363 23 6 -0.000000989 -0.000000028 0.000000458 24 6 -0.000000297 0.000000195 0.000000387 25 6 -0.000000149 -0.000000013 -0.000000011 26 6 0.000000772 0.000000236 -0.000000081 27 6 0.000001347 0.000001025 0.000000487 28 6 0.000001964 0.000001084 0.000000708 29 6 0.000001606 0.000000761 0.000000363 30 6 0.000001217 0.000000190 -0.000000046 31 6 0.000000595 -0.000000117 -0.000000120 32 1 -0.000001454 0.000001743 0.000002451 33 1 -0.000001058 0.000000179 0.000000629 34 1 0.000000287 0.000000305 0.000000440 35 1 0.000000541 -0.000000877 -0.000001187 36 1 -0.000001068 -0.000001904 -0.000001785 37 1 -0.000001584 -0.000001410 -0.000000950 38 1 -0.000001916 -0.000000897 -0.000000377 39 1 0.000000171 0.000000747 0.000000749 40 1 0.000000387 0.000000252 0.000000063 41 1 0.000001518 0.000001250 0.000000799 42 1 0.000002076 0.000001060 0.000000407 43 1 0.000000942 -0.000000029 -0.000000444 44 1 -0.000000956 -0.000000414 -0.000000255 45 1 -0.000000945 -0.000000190 0.000000119 46 1 0.000001766 0.000000032 -0.000000631 47 1 0.000001809 -0.000000843 -0.000001561 48 1 0.000001990 -0.000000240 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002451 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000072 Search for a local minimum. Step number 196 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 DE= -1.36D-11 DEPred=-1.14D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00191 0.00277 0.00338 0.00689 0.00732 Eigenvalues --- 0.00792 0.00834 0.01185 0.01564 0.01585 Eigenvalues --- 0.01599 0.01713 0.01796 0.01891 0.01988 Eigenvalues --- 0.02023 0.02104 0.02129 0.02155 0.02165 Eigenvalues --- 0.02197 0.02216 0.02237 0.02312 0.02332 Eigenvalues --- 0.02358 0.02408 0.02478 0.02719 0.02819 Eigenvalues --- 0.02848 0.03655 0.04008 0.04491 0.04609 Eigenvalues --- 0.04690 0.04946 0.05194 0.05430 0.05505 Eigenvalues --- 0.05628 0.05758 0.05944 0.06350 0.07040 Eigenvalues --- 0.08232 0.08548 0.08667 0.09142 0.11590 Eigenvalues --- 0.12236 0.13094 0.13618 0.13943 0.14072 Eigenvalues --- 0.14532 0.14765 0.15224 0.15254 0.15410 Eigenvalues --- 0.15578 0.15792 0.15944 0.16453 0.16823 Eigenvalues --- 0.17852 0.18644 0.19541 0.20273 0.20478 Eigenvalues --- 0.20590 0.21434 0.21921 0.22204 0.22311 Eigenvalues --- 0.22793 0.22947 0.23521 0.23766 0.24128 Eigenvalues --- 0.24609 0.24952 0.25898 0.27116 0.27523 Eigenvalues --- 0.28993 0.29645 0.30071 0.30273 0.32412 Eigenvalues --- 0.33485 0.34330 0.35467 0.35938 0.37211 Eigenvalues --- 0.37632 0.38202 0.39229 0.40238 0.41812 Eigenvalues --- 0.42855 0.43350 0.43973 0.44900 0.45830 Eigenvalues --- 0.46072 0.46236 0.46427 0.46809 0.47712 Eigenvalues --- 0.48280 0.48565 0.48651 0.49202 0.49692 Eigenvalues --- 0.49775 0.50687 0.51138 0.52665 0.53053 Eigenvalues --- 0.53350 0.55198 0.55443 0.56480 0.58346 Eigenvalues --- 0.58749 0.59883 0.60328 0.61520 0.62235 Eigenvalues --- 0.63208 0.63380 0.64318 0.65894 0.67189 Eigenvalues --- 0.71674 0.75216 1.33732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.18481787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90580874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 -0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 -0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 -0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00000 0.00000 3.14442 A85 3.14251 -0.00000 0.00000 -0.00000 -0.00000 3.14250 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 -0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 0.00000 0.00000 0.00000 0.00000 -3.10944 D5 1.14841 -0.00000 0.00000 0.00000 0.00000 1.14841 D6 -0.95341 -0.00000 0.00000 0.00000 0.00000 -0.95341 D7 -3.03070 0.00000 0.00000 0.00000 0.00000 -3.03070 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07642 0.00000 0.00000 -0.00000 -0.00000 3.07641 D10 -0.00874 -0.00000 0.00000 -0.00000 -0.00000 -0.00874 D11 -3.14110 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-3.13917 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.896482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064253 6.675677 2 9 0 -1.752085 11.004201 3.035854 3 9 0 2.296313 9.258788 -0.100033 4 8 0 1.182298 8.323105 4.443766 5 7 0 1.088872 11.261549 5.002159 6 7 0 2.345383 11.047026 5.440342 7 7 0 2.230179 12.965971 4.247760 8 7 0 -0.469176 7.321268 6.504810 9 7 0 3.560774 4.031868 12.060183 10 6 0 2.985822 12.095761 4.963098 11 6 0 1.043367 12.403344 4.290511 12 6 0 0.041208 10.303143 5.229384 13 6 0 0.060702 9.131444 4.219258 14 6 0 -1.251241 8.299384 4.378403 15 6 0 -1.236365 7.070977 3.468121 16 6 0 -1.416648 7.872525 5.805722 17 6 0 -2.172766 7.350924 8.051041 18 6 0 -0.872587 7.022496 7.785896 19 6 0 2.813049 4.542577 11.337330 20 6 0 0.073905 6.393683 8.712180 21 6 0 -0.174362 6.353315 10.086973 22 6 0 0.717540 5.746431 10.949452 23 6 0 1.888253 5.170114 10.448215 24 6 0 2.150199 5.213594 9.076946 25 6 0 1.249506 5.820108 8.221399 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207092 9.216999 1.972980 28 6 0 1.289287 9.684019 0.674068 29 6 0 0.369477 10.570375 0.144971 30 6 0 -0.666694 11.007046 0.957912 31 6 0 -0.744666 10.537905 2.253329 32 1 0 4.037240 12.242221 5.144322 33 1 0 0.133759 12.770101 3.844100 34 1 0 1.064420 7.914940 5.314799 35 1 0 -2.087819 8.945206 4.109636 36 1 0 -2.732578 7.191852 8.956069 37 1 0 -1.064062 6.817163 10.490090 38 1 0 0.522154 5.721138 12.011689 39 1 0 3.056757 4.769696 8.691770 40 1 0 1.444451 5.849704 7.159628 41 1 0 1.945715 8.532842 2.358651 42 1 0 0.472461 10.911537 -0.874150 43 1 0 -1.409206 11.707137 0.604464 44 1 0 -0.910993 10.826164 5.183065 45 1 0 0.174138 9.901053 6.231360 46 1 0 -0.369854 6.454997 3.699073 47 1 0 -2.138621 6.477997 3.608781 48 1 0 -1.178038 7.372883 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664165 4.216764 4.771022 0.000000 5 N 5.382784 3.464624 5.612604 2.992488 0.000000 6 N 6.163562 4.751068 5.822024 3.125008 1.347904 7 N 7.502778 4.601705 5.714096 4.763684 2.185579 8 N 2.552343 5.219531 7.417943 2.824703 4.495696 9 N 9.330555 12.580874 13.296256 9.059893 10.401648 10 C 7.340828 5.230061 5.844582 4.213708 2.072644 11 C 6.332956 3.368430 5.543914 4.085480 1.346184 12 C 3.972975 2.918725 5.880380 2.416575 1.437975 13 C 3.996032 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749580 3.990373 5.477049 2.893033 5.031987 16 C 1.734580 4.194292 7.112367 2.968581 4.290551 17 C 1.713660 6.218963 9.489607 5.021357 5.935230 18 C 2.539399 6.260223 8.788107 4.133276 5.437470 19 C 8.174918 11.467673 12.382364 8.029505 9.394240 20 C 3.976433 7.537360 9.529062 4.813581 6.204074 21 C 4.692614 8.592917 10.877550 6.129142 7.179265 22 C 6.063022 9.816731 11.701295 7.012788 8.119403 23 C 6.751545 10.110971 11.320305 6.818587 8.210001 24 C 6.280715 9.233296 10.030050 5.663237 7.369401 25 C 4.968436 7.923020 9.064577 4.532110 6.324444 26 C 5.196107 2.367273 3.612935 2.342014 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656512 28 C 7.498999 4.070732 1.339461 4.009260 4.610980 29 C 7.723533 3.611985 2.343712 4.918388 4.958580 30 C 6.809029 2.344339 3.599315 4.772159 4.416188 31 C 5.508462 1.358186 4.052408 3.662861 3.382542 32 H 8.245917 6.284474 6.279726 4.899076 3.110434 33 H 6.276693 2.707041 5.706325 4.608124 2.128161 34 H 4.198878 4.761283 5.713483 0.969119 3.361269 35 H 2.833448 2.346313 6.086071 3.345492 4.031551 36 H 2.447652 7.109453 10.562905 6.080039 6.841003 37 H 4.415205 8.577313 11.375604 6.623596 7.382756 38 H 6.760813 10.660606 12.741916 8.029912 8.952700 39 H 7.103610 9.694504 9.900810 5.846867 7.722044 40 H 4.904707 7.334316 8.065372 3.682709 5.836881 41 H 6.510431 4.498883 2.587479 2.230359 3.894631 42 H 8.747237 4.499481 2.580169 5.956852 5.918908 43 H 7.236548 2.554084 4.496844 5.736533 5.077269 44 H 3.719153 2.312930 6.376096 3.345704 2.054689 45 H 3.612802 3.890826 6.708403 2.588783 2.049054 46 H 4.228101 4.800592 5.422445 2.540388 5.189302 47 H 3.536862 4.578666 6.415353 3.889747 5.936378 48 H 4.640891 3.726992 4.690210 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651576 0.000000 9 N 9.721723 11.942472 7.610704 0.000000 10 C 1.318245 1.356455 6.091771 10.757582 0.000000 11 C 2.203851 1.314115 5.746165 11.695587 2.078488 12 C 2.430450 3.584108 3.283106 9.918470 3.457620 13 C 3.221843 4.405797 2.963318 9.986805 4.230461 14 C 4.648973 5.823606 2.467781 10.018828 5.719007 15 C 5.703293 6.883003 3.142086 10.299138 6.731291 16 C 4.935974 6.455214 1.300119 8.868125 6.158529 17 C 6.394575 8.085767 2.300854 7.743567 7.658975 18 C 5.661607 7.580927 1.375931 6.846025 6.970906 19 C 8.792100 11.025212 6.468954 1.158634 9.884901 20 C 6.125205 8.232590 2.455165 5.380106 7.419472 21 C 7.069032 9.143601 3.722330 4.820157 8.319648 22 C 7.816423 9.966067 4.862432 3.501061 9.016403 23 C 7.734717 9.966842 5.073005 2.586768 8.902570 24 C 6.876912 9.133827 4.233120 3.505124 8.061405 25 C 6.021287 8.234980 2.855526 4.824523 7.281150 26 C 3.702397 4.172077 4.422302 11.350019 4.319115 27 C 4.082561 4.502902 5.190487 11.583482 4.515745 28 C 5.068580 4.942446 6.532407 12.913175 5.204855 29 C 5.672068 5.102350 7.190799 13.960971 5.690905 30 C 5.400592 4.801288 6.662736 13.776248 5.528806 31 C 4.468184 4.327004 5.338328 12.531549 4.866858 32 H 2.092486 2.143154 6.809882 10.745513 1.076927 33 H 3.226183 2.143895 6.093659 12.474180 3.137061 34 H 3.386235 5.292493 2.029900 8.173753 4.614623 35 H 5.083474 5.901757 3.315726 10.920562 6.032928 36 H 7.280686 8.951960 3.338923 7.695927 8.525975 37 H 7.417278 9.360905 4.060846 5.622469 8.649440 38 H 8.652852 10.755628 5.819697 3.476952 9.817745 39 H 7.105119 9.360096 4.870885 3.484914 8.220661 40 H 5.547953 7.729011 2.501251 5.639041 6.798074 41 H 3.997209 4.827245 4.948762 10.816048 4.534243 42 H 6.587793 5.791739 8.259889 14.972124 6.464738 43 H 6.157792 5.301264 7.411720 14.657556 6.202015 44 H 3.273982 3.914145 3.771804 10.651474 4.104318 45 H 2.579393 4.189951 2.672811 8.938222 3.785604 46 H 5.611708 7.032355 2.938103 9.551416 6.684051 47 H 6.658599 7.847836 3.447483 10.482978 7.723559 48 H 5.917150 6.798896 4.142325 11.246172 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477774 17 C 7.071920 4.645323 4.779246 3.903468 4.685977 18 C 6.696427 4.258336 4.247304 3.658529 4.333344 19 C 10.704256 8.841619 8.905057 8.891497 9.204075 20 C 7.523765 5.235916 5.261355 4.916232 5.447540 21 C 8.466681 6.264486 6.496409 6.126551 6.741816 22 C 9.421367 7.344401 7.562093 7.319314 7.844901 23 C 9.536812 7.549554 7.604734 7.516075 7.880243 24 C 8.707902 6.719754 6.581237 6.570252 6.810111 25 C 7.670292 5.523563 5.328727 5.212405 5.507983 26 C 3.259595 2.525762 1.516947 2.515473 3.006573 27 C 3.943418 3.625350 2.523350 3.559701 3.579294 28 C 4.531431 4.763604 3.792511 4.700382 4.584064 29 C 4.582510 5.102002 4.331937 5.070115 5.086044 30 C 3.997521 4.386580 3.831889 4.401464 4.703012 31 C 3.290446 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830805 3.658676 4.710733 5.873552 34 H 4.603844 2.599572 1.920297 2.527235 3.068567 35 H 4.668593 2.762351 2.159361 1.090497 2.156212 36 H 7.948890 5.591262 5.831107 4.937208 5.689538 37 H 8.607059 6.406927 6.778224 6.291641 7.028667 38 H 10.224487 8.199131 8.518515 8.249809 8.826495 39 H 9.038662 7.190320 6.928532 7.044337 7.142360 40 H 7.165397 5.052530 4.618480 4.582892 4.722871 41 H 4.418948 3.873270 2.715411 3.788723 3.673365 42 H 5.406029 6.148923 5.411201 6.114230 6.043618 43 H 4.481826 5.046265 4.675635 5.087273 5.452008 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193557 5.732097 10.294078 6.750918 27 C 4.835446 7.200591 6.552168 10.588690 7.394054 28 C 6.077621 8.476372 7.895284 11.935721 8.770103 29 C 6.520179 8.906953 8.515510 12.945048 9.535679 30 C 5.821419 8.120835 7.908249 12.713390 9.053192 31 C 4.491694 6.768293 6.556201 11.450780 7.717603 32 H 7.019729 8.422468 7.637397 9.956731 7.914735 33 H 5.498906 7.237809 7.041694 11.446363 8.022499 34 H 2.529527 4.276039 3.264165 7.120493 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586374 2.141196 41 H 4.860433 7.124754 6.299124 9.863628 6.960388 42 H 7.577931 9.966656 9.588024 13.970048 10.605073 43 H 6.461996 8.660897 8.591088 13.577657 9.806501 44 H 3.060617 4.679172 4.609132 9.551279 5.750788 45 H 2.612795 3.914379 3.434867 7.857992 4.297227 46 H 2.746477 4.795081 4.156551 8.493008 5.033082 47 H 2.700464 4.527344 4.398592 9.380584 5.563008 48 H 3.426835 5.714413 5.382092 10.168007 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006719 9.053887 9.029216 7.937264 6.724689 27 C 8.714699 9.636470 9.416521 8.208718 7.112201 28 C 10.091513 11.018848 10.782767 9.556895 8.479010 29 C 10.813082 11.837583 11.731425 10.566279 9.411066 30 C 10.258624 11.376337 11.430809 10.364251 9.128768 31 C 8.899551 10.035877 10.144043 9.126352 7.864617 32 H 8.766219 9.322833 9.097479 8.272125 7.647444 33 H 8.957875 10.007934 10.220195 9.410075 8.289031 34 H 5.171740 6.047485 5.879178 4.757094 3.587604 35 H 6.790270 8.055140 8.380815 7.520631 6.149030 36 H 2.920027 4.238647 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304939 9.114513 8.760838 7.496313 6.497342 42 H 11.888734 12.904881 12.773581 11.589033 10.452534 43 H 10.959298 12.127318 12.268062 11.252485 9.987170 44 H 6.678122 7.855382 8.218789 7.485596 6.241781 45 H 5.251062 6.310036 6.565200 5.828761 4.665918 46 H 6.391699 7.365628 7.231935 6.067394 4.845290 47 H 6.770585 7.910644 8.043888 7.063535 5.760943 48 H 7.795469 8.883881 8.868130 7.746130 6.474172 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219406 5.217194 5.837707 6.421920 6.417062 33 H 3.299354 4.156641 4.572554 4.310210 3.475510 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237582 8.269568 9.538231 9.933409 9.099127 37 H 8.289504 9.135564 10.493399 11.097888 10.419955 38 H 10.022311 10.652036 12.034724 12.820195 12.310166 39 H 8.176294 8.266917 9.568599 10.673197 10.610429 40 H 5.921107 6.188404 7.535818 8.523246 8.337650 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236074 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356481 3.618676 4.725462 5.487676 5.321958 47 H 3.999977 4.622962 5.535493 5.919130 5.450318 48 H 2.664986 3.048434 3.806706 4.220467 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842017 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252816 5.157680 0.000000 35 H 2.790452 7.032583 4.431223 3.528523 0.000000 36 H 7.750780 9.266395 8.091043 5.310264 5.194024 37 H 9.043792 9.166884 9.002301 5.702560 6.803444 38 H 10.955897 10.101538 10.795751 7.067897 8.924630 39 H 9.443336 8.329728 9.800526 5.026521 8.055899 40 H 7.130445 7.186675 7.784763 2.795178 5.600135 41 H 3.357011 5.088608 4.841911 3.145996 4.416490 42 H 3.376704 7.120420 5.082407 6.901674 5.937981 43 H 2.127786 7.110584 3.742442 6.533516 4.513868 44 H 2.948578 5.147011 2.581322 3.520630 2.464786 45 H 4.132132 4.646103 3.732569 2.361637 3.245274 46 H 4.347505 7.416413 6.336813 2.607517 3.053049 47 H 4.501469 8.586351 6.694002 3.903175 2.518047 48 H 3.199105 7.636111 5.733035 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838700 10.154474 7.450106 5.522670 42 H 10.988246 12.176649 13.891997 11.657943 9.545079 43 H 9.585845 11.034337 13.026401 11.553244 9.242460 44 H 5.546346 6.652822 8.645537 8.045798 5.849793 45 H 4.817968 5.401880 7.141779 6.379180 4.346126 46 H 5.810458 6.836008 8.392485 6.285613 3.953925 47 H 5.427326 6.972957 8.846549 7.466393 5.083471 48 H 6.717024 8.086099 9.876454 7.999756 5.623567 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689127 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387629 6.440856 6.183998 4.647813 4.310882 47 H 4.739939 6.824274 6.074691 4.784558 4.893270 48 H 3.332806 5.111111 4.706336 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116599532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718573685 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000003 0.000000 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000230 -0.000001724 -0.000001559 2 9 0.000000145 -0.000000602 -0.000000721 3 9 0.000002431 0.000001720 0.000001048 4 8 0.000000570 0.000000573 0.000000337 5 7 -0.000000904 0.000000558 0.000000697 6 7 -0.000001319 0.000000896 0.000001311 7 7 -0.000001556 0.000001203 0.000001492 8 7 0.000000248 -0.000000561 -0.000000652 9 7 -0.000001199 0.000000478 0.000000966 10 6 -0.000001226 0.000001126 0.000001960 11 6 -0.000001303 0.000000283 0.000001044 12 6 -0.000000679 -0.000000021 0.000000118 13 6 0.000000357 0.000000127 -0.000000128 14 6 0.000000651 -0.000000549 -0.000000877 15 6 0.000001632 -0.000000412 -0.000001026 16 6 -0.000000158 -0.000000735 -0.000001081 17 6 -0.000000785 -0.000001489 -0.000001464 18 6 -0.000000752 -0.000000893 -0.000000565 19 6 -0.000001196 0.000000280 0.000000472 20 6 -0.000000709 -0.000000600 -0.000000264 21 6 -0.000001223 -0.000000969 -0.000000502 22 6 -0.000001488 -0.000000622 -0.000000331 23 6 -0.000001001 -0.000000034 0.000000452 24 6 -0.000000205 0.000000235 0.000000489 25 6 -0.000000131 0.000000010 0.000000003 26 6 0.000000899 0.000000312 -0.000000069 27 6 0.000001275 0.000000987 0.000000595 28 6 0.000001851 0.000001094 0.000000787 29 6 0.000001759 0.000000788 0.000000277 30 6 0.000001034 0.000000236 -0.000000063 31 6 0.000000680 -0.000000088 -0.000000020 32 1 -0.000001428 0.000001754 0.000002380 33 1 -0.000001033 0.000000143 0.000000569 34 1 0.000000352 0.000000333 0.000000314 35 1 0.000000487 -0.000000915 -0.000001100 36 1 -0.000001035 -0.000001893 -0.000001821 37 1 -0.000001644 -0.000001424 -0.000000998 38 1 -0.000001947 -0.000000901 -0.000000414 39 1 0.000000134 0.000000734 0.000000748 40 1 0.000000391 0.000000248 0.000000047 41 1 0.000001505 0.000001211 0.000000768 42 1 0.000002044 0.000001037 0.000000367 43 1 0.000000925 -0.000000027 -0.000000407 44 1 -0.000000863 -0.000000563 -0.000000261 45 1 -0.000001009 -0.000000193 0.000000136 46 1 0.000001811 -0.000000065 -0.000000654 47 1 0.000001826 -0.000000848 -0.000001518 48 1 0.000002017 -0.000000237 -0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000050 Search for a local minimum. Step number 197 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 120 122 123 124 125 126 127 128 129 131 132 133 134 135 136 137 138 139 140 141 142 143 144 146 147 148 149 150 151 153 155 156 157 158 159 160 161 162 163 164 166 168 169 171 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 196 197 DE= 1.68D-11 DEPred=-3.90D-12 R=-4.32D+00 Trust test=-4.32D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00001 0.00129 0.00206 0.00299 0.00470 Eigenvalues --- 0.00533 0.00799 0.00828 0.01022 0.01148 Eigenvalues --- 0.01400 0.01593 0.01738 0.01829 0.01898 Eigenvalues --- 0.01964 0.02055 0.02086 0.02116 0.02144 Eigenvalues --- 0.02158 0.02165 0.02214 0.02224 0.02294 Eigenvalues --- 0.02313 0.02351 0.02475 0.02577 0.02596 Eigenvalues --- 0.02885 0.03283 0.03436 0.04057 0.04106 Eigenvalues --- 0.04563 0.04915 0.05123 0.05267 0.05461 Eigenvalues --- 0.05518 0.05621 0.05767 0.06446 0.06610 Eigenvalues --- 0.07141 0.08288 0.08378 0.08520 0.10129 Eigenvalues --- 0.11462 0.12229 0.13171 0.13800 0.13898 Eigenvalues --- 0.14234 0.14490 0.14864 0.15090 0.15193 Eigenvalues --- 0.15485 0.15821 0.15923 0.15950 0.16333 Eigenvalues --- 0.16889 0.17432 0.19148 0.19302 0.20095 Eigenvalues --- 0.20426 0.20610 0.21386 0.21773 0.22288 Eigenvalues --- 0.22442 0.22851 0.22859 0.23284 0.24150 Eigenvalues --- 0.24244 0.24666 0.24909 0.25909 0.26367 Eigenvalues --- 0.28032 0.28806 0.29777 0.29918 0.31370 Eigenvalues --- 0.32812 0.34038 0.34774 0.34898 0.35385 Eigenvalues --- 0.36408 0.37261 0.37951 0.38659 0.40481 Eigenvalues --- 0.41436 0.42565 0.43584 0.43905 0.44768 Eigenvalues --- 0.45345 0.45908 0.46067 0.46636 0.47082 Eigenvalues --- 0.47347 0.48119 0.48249 0.48914 0.49137 Eigenvalues --- 0.49477 0.50018 0.50468 0.51091 0.51269 Eigenvalues --- 0.52780 0.54227 0.55573 0.56526 0.57992 Eigenvalues --- 0.58282 0.60096 0.60668 0.61910 0.62260 Eigenvalues --- 0.63061 0.64261 0.64737 0.68011 0.71532 Eigenvalues --- 0.75111 1.31970 1.56516 Eigenvalue 1 is 1.10D-05 Eigenvector: D19 D18 D17 D16 D15 1 -0.34699 -0.33949 -0.30543 -0.27036 -0.26286 D14 D74 D76 D7 D6 1 -0.22880 0.17737 0.16481 0.16447 0.15796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.23082142D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00001 -0.00001 2.69878 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89644 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.314099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905002 8.064236 6.675675 2 9 0 -1.752081 11.004194 3.035851 3 9 0 2.296312 9.258770 -0.100037 4 8 0 1.182300 8.323110 4.443768 5 7 0 1.088871 11.261563 5.002153 6 7 0 2.345387 11.047028 5.440313 7 7 0 2.230171 12.965996 4.247770 8 7 0 -0.469170 7.321285 6.504820 9 7 0 3.560776 4.031862 12.060175 10 6 0 2.985820 12.095771 4.963080 11 6 0 1.043357 12.403375 4.290530 12 6 0 0.041206 10.303159 5.229378 13 6 0 0.060704 9.131449 4.219259 14 6 0 -1.251236 8.299389 4.378408 15 6 0 -1.236359 7.070980 3.468130 16 6 0 -1.416643 7.872535 5.805731 17 6 0 -2.172767 7.350915 8.051043 18 6 0 -0.872585 7.022496 7.785902 19 6 0 2.813043 4.542570 11.337328 20 6 0 0.073906 6.393678 8.712183 21 6 0 -0.174360 6.353314 10.086975 22 6 0 0.717539 5.746428 10.949452 23 6 0 1.888248 5.170103 10.448214 24 6 0 2.150191 5.213576 9.076945 25 6 0 1.249500 5.820093 8.221399 26 6 0 0.169085 9.642182 2.794993 27 6 0 1.207097 9.216996 1.972981 28 6 0 1.289289 9.684009 0.674066 29 6 0 0.369478 10.570362 0.144967 30 6 0 -0.666692 11.007037 0.957907 31 6 0 -0.744661 10.537900 2.253325 32 1 0 4.037241 12.242224 5.144291 33 1 0 0.133743 12.770140 3.844136 34 1 0 1.064432 7.914964 5.314811 35 1 0 -2.087816 8.945209 4.109641 36 1 0 -2.732582 7.191828 8.956067 37 1 0 -1.064057 6.817166 10.490091 38 1 0 0.522154 5.721137 12.011689 39 1 0 3.056743 4.769671 8.691768 40 1 0 1.444439 5.849683 7.159628 41 1 0 1.945720 8.532842 2.358654 42 1 0 0.472460 10.911519 -0.874157 43 1 0 -1.409205 11.707125 0.604458 44 1 0 -0.910994 10.826179 5.183045 45 1 0 0.174129 9.901080 6.231359 46 1 0 -0.369854 6.454996 3.699090 47 1 0 -2.138619 6.478005 3.608783 48 1 0 -1.178020 7.372882 2.423924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818807 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664168 4.216757 4.771022 0.000000 5 N 5.382806 3.464620 5.612614 2.992495 0.000000 6 N 6.163582 4.751055 5.822006 3.124996 1.347903 7 N 7.502798 4.601712 5.714134 4.763700 2.185578 8 N 2.552341 5.219524 7.417943 2.824703 4.495697 9 N 9.330549 12.580870 13.296247 9.059890 10.401661 10 C 7.340847 5.230054 5.844584 4.213709 2.072642 11 C 6.332975 3.368442 5.543962 4.085504 1.346185 12 C 3.972995 2.918714 5.880384 2.416582 1.437975 13 C 3.996040 2.862485 4.865231 1.400641 2.491472 14 C 2.840365 3.060928 5.793271 2.434530 3.826178 15 C 3.749570 3.990365 5.477043 2.893028 5.031988 16 C 1.734579 4.194287 7.112368 2.968580 4.290553 17 C 1.713660 6.218970 9.489610 5.021362 5.935249 18 C 2.539398 6.260225 8.788109 4.133281 5.437486 19 C 8.174911 11.467671 12.382362 8.029507 9.394258 20 C 3.976433 7.537363 9.529064 4.813586 6.204094 21 C 4.692613 8.592918 10.877551 6.129144 7.179281 22 C 6.063019 9.816731 11.701294 7.012790 8.119419 23 C 6.751541 10.110972 11.320306 6.818592 8.210023 24 C 6.280711 9.233299 10.030052 5.663245 7.369428 25 C 4.968432 7.923023 9.064580 4.532119 6.324471 26 C 5.196116 2.367270 3.612935 2.342011 2.887898 27 C 6.352444 3.616698 2.342123 2.627629 3.656517 28 C 7.499003 4.070730 1.339462 4.009257 4.610985 29 C 7.723538 3.611984 2.343713 4.918385 4.958583 30 C 6.809037 2.344340 3.599316 4.772155 4.416187 31 C 5.508472 1.358187 4.052407 3.662856 3.382541 32 H 8.245935 6.284464 6.279714 4.899068 3.110431 33 H 6.276713 2.707069 5.706393 4.608157 2.128163 34 H 4.198885 4.761276 5.713487 0.969120 3.361261 35 H 2.833450 2.346309 6.086073 3.345491 4.031552 36 H 2.447654 7.109464 10.562909 6.080045 6.841029 37 H 4.415204 8.577312 11.375602 6.623595 7.382766 38 H 6.760810 10.660605 12.741915 8.029912 8.952714 39 H 7.103604 9.694507 9.900813 5.846877 7.722075 40 H 4.904700 7.334321 8.065377 3.682724 5.836915 41 H 6.510435 4.498878 2.587480 2.230358 3.894636 42 H 8.747241 4.499481 2.580170 5.956850 5.918911 43 H 7.236555 2.554084 4.496845 5.736528 5.077266 44 H 3.719185 2.312912 6.376091 3.345708 2.054688 45 H 3.612819 3.890812 6.708412 2.588798 2.049052 46 H 4.228083 4.800588 5.422449 2.540389 5.189309 47 H 3.536849 4.578651 6.415342 3.889745 5.936379 48 H 4.640887 3.726986 4.690195 3.248664 5.187282 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789161 6.651578 0.000000 9 N 9.721743 11.942484 7.610698 0.000000 10 C 1.318244 1.356453 6.091768 10.757599 0.000000 11 C 2.203852 1.314116 5.746169 11.695597 2.078487 12 C 2.430450 3.584107 3.283110 9.918483 3.457619 13 C 3.221831 4.405809 2.963318 9.986804 4.230459 14 C 4.648964 5.823615 2.467781 10.018821 5.719004 15 C 5.703277 6.883014 3.142089 10.299125 6.731285 16 C 4.935970 6.455218 1.300118 8.868119 6.158528 17 C 6.394598 8.085783 2.300854 7.743563 7.658995 18 C 5.661624 7.580941 1.375932 6.846020 6.970921 19 C 8.792125 11.025230 6.468950 1.158634 9.884925 20 C 6.125228 8.232608 2.455165 5.380101 7.419493 21 C 7.069055 9.143612 3.722326 4.820155 8.319666 22 C 7.816448 9.966081 4.862428 3.501062 9.016424 23 C 7.734746 9.966864 5.073003 2.586766 8.902597 24 C 6.876943 9.133857 4.233121 3.505119 8.061437 25 C 6.021317 8.235009 2.855529 4.824517 7.281180 26 C 3.702377 4.172095 4.422302 11.350015 4.319108 27 C 4.082538 4.502927 5.190487 11.583475 4.515739 28 C 5.068557 4.942475 6.532407 12.913167 5.204850 29 C 5.672047 5.102376 7.190797 13.960965 5.690900 30 C 5.400572 4.801305 6.662734 13.776244 5.528797 31 C 4.468166 4.327019 5.338326 12.531545 4.866850 32 H 2.092484 2.143151 6.809876 10.745534 1.076927 33 H 3.226185 2.143896 6.093667 12.474187 3.137061 34 H 3.386210 5.292490 2.029904 8.173747 4.614607 35 H 5.083465 5.901764 3.315724 10.920556 6.032925 36 H 7.280719 8.951983 3.338922 7.695923 8.526003 37 H 7.417297 9.360909 4.060839 5.622470 8.649452 38 H 8.652876 10.755638 5.819690 3.476956 9.817764 39 H 7.105153 9.360133 4.870887 3.484907 8.220699 40 H 5.547986 7.729050 2.501256 5.639035 6.798110 41 H 3.997185 4.827269 4.948763 10.816040 4.534238 42 H 6.587772 5.791766 8.259888 14.972117 6.464733 43 H 6.157774 5.301277 7.411716 14.657551 6.202006 44 H 3.273986 3.914138 3.771814 10.651496 4.104316 45 H 2.579401 4.189946 2.672818 8.938243 3.785605 46 H 5.611697 7.032375 2.938102 9.551396 6.684053 47 H 6.658587 7.847844 3.447494 10.482974 7.723554 48 H 5.917123 6.798905 4.142324 11.246152 6.789003 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417043 1.547134 0.000000 14 C 4.702721 2.531729 1.561679 0.000000 15 C 5.857293 3.896299 2.547960 1.528992 0.000000 16 C 5.373634 2.892307 2.506853 1.498937 2.477775 17 C 7.071935 4.645344 4.779254 3.903469 4.685971 18 C 6.696441 4.258354 4.247311 3.658530 4.333340 19 C 10.704271 8.841636 8.905060 8.891492 9.204064 20 C 7.523783 5.235937 5.261362 4.916232 5.447534 21 C 8.466690 6.264502 6.496413 6.126549 6.741809 22 C 9.421377 7.344418 7.562096 7.319310 7.844892 23 C 9.536831 7.549575 7.604740 7.516072 7.880234 24 C 8.707931 6.719780 6.581246 6.570251 6.810101 25 C 7.670321 5.523589 5.328737 5.212405 5.507974 26 C 3.259627 2.525762 1.516947 2.515475 3.006571 27 C 3.943458 3.625351 2.523351 3.559703 3.579292 28 C 4.531473 4.763604 3.792510 4.700382 4.584060 29 C 4.582548 5.101999 4.331936 5.070114 5.086039 30 C 3.997549 4.386573 3.831886 4.401463 4.703008 31 C 3.290473 3.087002 2.547864 3.127863 3.706353 32 H 3.117406 4.442466 5.132782 6.640822 7.573779 33 H 1.077581 2.830805 3.658705 4.710757 5.873584 34 H 4.603850 2.599570 1.920297 2.527242 3.068579 35 H 4.668605 2.762349 2.159361 1.090498 2.156212 36 H 7.948910 5.591287 5.831117 4.937209 5.689529 37 H 8.607060 6.406938 6.778225 6.291636 7.028659 38 H 10.224493 8.199145 8.518517 8.249804 8.826485 39 H 9.038698 7.190347 6.928542 7.044336 7.142348 40 H 7.165436 5.052561 4.618494 4.582893 4.722859 41 H 4.418985 3.873273 2.715412 3.788725 3.673363 42 H 5.406066 6.148920 5.411199 6.114229 6.043613 43 H 4.481846 5.046255 4.675631 5.087270 5.452003 44 H 2.665261 1.087374 2.178345 2.673551 4.141052 45 H 3.283878 1.087797 2.157253 2.833815 4.199330 46 H 6.142489 4.161623 2.760318 2.154087 1.087938 47 H 6.760159 4.691456 3.500067 2.167304 1.088795 48 H 5.807287 4.235989 2.801825 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718645 6.598847 5.687400 0.000000 20 C 3.585557 2.530010 1.466033 4.221476 0.000000 21 C 4.709602 3.022227 2.496049 3.710358 1.397611 22 C 5.960951 4.396479 3.763628 2.447623 2.416313 23 C 6.306988 5.195596 4.259280 1.428134 2.793346 24 C 5.522066 4.930382 3.751820 2.449276 2.415916 25 C 4.142015 3.752912 2.477634 3.712917 1.397100 26 C 3.835457 6.193565 5.732103 10.294079 6.750924 27 C 4.835448 7.200596 6.552172 10.588689 7.394058 28 C 6.077622 8.476376 7.895287 11.935719 8.770106 29 C 6.520180 8.906957 8.515513 12.945047 9.535683 30 C 5.821419 8.120842 7.908253 12.713390 9.053196 31 C 4.491694 6.768301 6.556206 11.450780 7.717608 32 H 7.019724 8.422488 7.637412 9.956759 7.914756 33 H 5.498917 7.237822 7.041707 11.446375 8.022514 34 H 2.529532 4.276047 3.264172 7.120491 3.851959 35 H 2.116087 4.252486 4.323020 9.779627 5.689178 36 H 3.481332 1.075996 2.203985 6.591125 2.927951 37 H 4.814702 2.731864 2.718725 4.574222 2.152965 38 H 6.848457 5.060187 4.636390 2.663072 3.397054 39 H 6.161831 5.866953 4.619029 2.666450 3.396342 40 H 3.756429 4.016529 2.671387 4.586372 2.141196 41 H 4.860434 7.124758 6.299127 9.863626 6.960390 42 H 7.577931 9.966661 9.588027 13.970047 10.605076 43 H 6.461994 8.660902 8.591091 13.577656 9.806505 44 H 3.060625 4.679203 4.609158 9.551303 5.750818 45 H 2.612797 3.914398 3.434889 7.858016 4.297255 46 H 2.746474 4.795067 4.156540 8.492991 5.033069 47 H 2.700471 4.527341 4.398594 9.380580 5.563009 48 H 3.426837 5.714410 5.382088 10.167991 6.486013 21 22 23 24 25 21 C 0.000000 22 C 1.381181 0.000000 23 C 2.405169 1.397837 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780410 2.406075 1.382414 0.000000 26 C 8.006723 9.053889 9.029220 7.937270 6.724696 27 C 8.714700 9.636469 9.416522 8.208721 7.112206 28 C 10.091513 11.018847 10.782767 9.556898 8.479013 29 C 10.813083 11.837584 11.731427 10.566283 9.411070 30 C 10.258626 11.376338 11.430811 10.364256 9.128773 31 C 8.899554 10.035879 10.144046 9.126357 7.864622 32 H 8.766240 9.322858 9.097508 8.272159 7.647474 33 H 8.957881 10.007941 10.220211 9.410102 8.289059 34 H 5.171740 6.047483 5.879180 4.757102 3.587615 35 H 6.790269 8.055137 8.380813 7.520631 6.149030 36 H 2.920027 4.238644 5.259843 5.269683 4.275320 37 H 1.081306 2.128750 3.380929 3.860036 3.390231 38 H 2.142266 1.080353 2.148093 3.394237 3.860715 39 H 3.859347 3.394565 2.147285 1.080394 2.142607 40 H 3.382826 3.860286 3.387270 2.139819 1.079923 41 H 8.304939 9.114512 8.760839 7.496317 6.497346 42 H 11.888735 12.904881 12.773582 11.589036 10.452538 43 H 10.959300 12.127318 12.268064 11.252489 9.987174 44 H 6.678149 7.855408 8.218817 7.485627 6.241812 45 H 5.251082 6.310058 6.565228 5.828797 4.665954 46 H 6.391684 7.365612 7.231919 6.067378 4.845274 47 H 6.770585 7.910642 8.043885 7.063531 5.760939 48 H 7.795460 8.883869 8.868116 7.746114 6.474158 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382764 0.000000 29 C 2.815016 2.423807 1.382614 0.000000 30 C 2.436439 2.783111 2.378409 1.387517 0.000000 31 C 1.389477 2.373339 2.712958 2.384855 1.379955 32 H 5.219391 5.217176 5.837689 6.421904 6.417046 33 H 3.299405 4.156699 4.572618 4.310272 3.475564 34 H 3.183459 3.589355 4.971579 5.853323 5.616077 35 H 2.703271 3.936449 4.873791 4.939439 4.025439 36 H 7.237592 8.269574 9.538236 9.933416 9.099136 37 H 8.289505 9.135562 10.493397 11.097887 10.419954 38 H 10.022312 10.652034 12.034722 12.820194 12.310166 39 H 8.176301 8.266921 9.568602 10.673201 10.610434 40 H 5.921116 6.188411 7.535824 8.523252 8.337656 41 H 2.139499 1.078135 2.143344 3.396533 3.861143 42 H 3.894344 3.393714 2.137986 1.079633 2.159455 43 H 3.399034 3.862465 3.373383 2.160341 1.079989 44 H 2.875972 4.168968 5.145550 5.204544 4.236058 45 H 3.446108 4.434949 5.672231 6.126195 5.453386 46 H 3.356487 3.618683 4.725468 5.487680 5.321961 47 H 3.999971 4.622957 5.535483 5.919117 5.450306 48 H 2.664978 3.048423 3.806694 4.220458 3.951929 31 32 33 34 35 31 C 0.000000 32 H 5.842002 0.000000 33 H 2.878397 4.148059 0.000000 34 H 4.418745 5.252794 5.157694 0.000000 35 H 2.790455 7.032576 4.431243 3.528527 0.000000 36 H 7.750792 9.266425 8.091059 5.310271 5.194026 37 H 9.043793 9.166901 9.002297 5.702556 6.803439 38 H 10.955897 10.101562 10.795751 7.067893 8.924625 39 H 9.443341 8.329767 9.800560 5.026530 8.055898 40 H 7.130452 7.186709 7.784802 2.795199 5.600136 41 H 3.357008 5.088590 4.841964 3.145998 4.416493 42 H 3.376702 7.120404 5.082468 6.901674 5.937982 43 H 2.127785 7.110568 3.742486 6.533513 4.513868 44 H 2.948564 5.147010 2.581306 3.520631 2.464782 45 H 4.132126 4.646106 3.732556 2.361642 3.245269 46 H 4.347507 7.416407 6.336852 2.607534 3.053049 47 H 4.501458 8.586340 6.694026 3.903193 2.518042 48 H 3.199100 7.636087 5.733072 3.698604 2.478222 36 37 38 39 40 36 H 0.000000 37 H 2.297298 0.000000 38 H 4.700326 2.456136 0.000000 39 H 6.281161 4.940365 4.283843 0.000000 40 H 4.740891 4.280253 4.940610 2.472530 0.000000 41 H 8.198212 8.838697 10.154472 7.450111 5.522678 42 H 10.988252 12.176647 13.891996 11.657947 9.545084 43 H 9.585854 11.034336 13.026400 11.553248 9.242465 44 H 5.546384 6.652845 8.645562 8.045829 5.849825 45 H 4.817992 5.401891 7.141796 6.379219 4.346169 46 H 5.810440 6.835992 8.392468 6.285596 3.953907 47 H 5.427318 6.972956 8.846547 7.466386 5.083462 48 H 6.717018 8.086091 9.876441 7.999737 5.623550 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940526 2.521895 0.000000 44 H 4.625731 6.213769 4.689108 0.000000 45 H 4.473080 7.183198 6.118068 1.769820 0.000000 46 H 3.387638 6.440860 6.184000 4.647816 4.310892 47 H 4.739936 6.824260 6.074678 4.784556 4.893276 48 H 3.332794 5.111102 4.706332 4.428240 4.766199 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766832 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395148 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3107504253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2709478820 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000008 -0.000003 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001087 -0.000000602 -0.000001087 2 9 0.000000001 -0.000000208 -0.000001115 3 9 0.000001774 0.000002210 0.000001832 4 8 0.000000402 0.000000594 0.000002143 5 7 -0.000002701 0.000000953 -0.000000030 6 7 -0.000001395 0.000001028 0.000001772 7 7 -0.000002782 0.000001844 0.000001862 8 7 0.000000851 -0.000001567 0.000000202 9 7 -0.000002367 0.000001004 0.000000375 10 6 -0.000000192 0.000001053 0.000001493 11 6 0.000000112 -0.000000801 0.000000340 12 6 -0.000000346 -0.000000958 -0.000000016 13 6 0.000001255 0.000000635 0.000000563 14 6 0.000000480 0.000000811 -0.000000372 15 6 0.000001414 -0.000000620 -0.000001034 16 6 -0.000000021 -0.000001820 -0.000002257 17 6 -0.000000337 -0.000002754 -0.000002009 18 6 -0.000000459 0.000000448 -0.000001287 19 6 0.000001614 -0.000001287 0.000002083 20 6 -0.000001182 -0.000000199 -0.000002012 21 6 -0.000001940 -0.000000525 -0.000000456 22 6 -0.000000822 -0.000001216 0.000000484 23 6 -0.000001965 0.000000638 -0.000000307 24 6 -0.000000512 0.000000237 0.000000537 25 6 -0.000000378 0.000000153 -0.000000005 26 6 0.000000343 0.000000151 0.000001004 27 6 0.000001797 0.000000893 -0.000000084 28 6 0.000002240 0.000000859 -0.000000408 29 6 0.000002237 0.000000673 0.000000379 30 6 0.000000858 0.000000356 -0.000000558 31 6 -0.000000301 0.000000838 0.000000344 32 1 -0.000000865 0.000001842 0.000002509 33 1 -0.000001157 -0.000000103 0.000000654 34 1 0.000000432 0.000000572 -0.000000856 35 1 0.000000521 -0.000001065 -0.000001308 36 1 -0.000001425 -0.000001799 -0.000001550 37 1 -0.000002056 -0.000001112 -0.000000685 38 1 -0.000001926 -0.000000914 0.000000260 39 1 0.000000744 0.000000494 0.000000709 40 1 0.000000542 0.000000419 -0.000000094 41 1 0.000002024 0.000000677 0.000000991 42 1 0.000002034 0.000001008 0.000000329 43 1 0.000000887 0.000000058 -0.000000511 44 1 -0.000000660 -0.000000622 0.000000027 45 1 -0.000001235 -0.000000816 0.000000088 46 1 0.000002291 -0.000000332 -0.000000345 47 1 0.000001442 -0.000001170 -0.000001476 48 1 0.000001820 0.000000040 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002782 RMS 0.000001194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002022 RMS 0.000000436 Search for a local minimum. Step number 198 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 DE= 1.09D-10 DEPred=-2.31D-12 R=-4.70D+01 Trust test=-4.70D+01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00074 0.00234 0.00312 0.00391 0.00481 Eigenvalues --- 0.00591 0.00744 0.00838 0.01037 0.01389 Eigenvalues --- 0.01438 0.01621 0.01692 0.01743 0.01831 Eigenvalues --- 0.01953 0.02014 0.02115 0.02129 0.02151 Eigenvalues --- 0.02161 0.02210 0.02214 0.02249 0.02291 Eigenvalues --- 0.02313 0.02339 0.02424 0.02501 0.02762 Eigenvalues --- 0.02771 0.03254 0.03519 0.03786 0.04252 Eigenvalues --- 0.04406 0.04913 0.05006 0.05367 0.05397 Eigenvalues --- 0.05513 0.05644 0.05819 0.06293 0.06794 Eigenvalues --- 0.07766 0.08379 0.08481 0.09117 0.10906 Eigenvalues --- 0.11670 0.12760 0.12955 0.13459 0.14027 Eigenvalues --- 0.14083 0.14359 0.14563 0.15134 0.15182 Eigenvalues --- 0.15361 0.15681 0.15779 0.15907 0.16330 Eigenvalues --- 0.16917 0.17189 0.19197 0.19795 0.20126 Eigenvalues --- 0.20689 0.20911 0.21362 0.22009 0.22242 Eigenvalues --- 0.22457 0.22792 0.23068 0.23603 0.23798 Eigenvalues --- 0.24289 0.24834 0.25539 0.25634 0.27147 Eigenvalues --- 0.27739 0.28793 0.29423 0.29506 0.31463 Eigenvalues --- 0.33697 0.33953 0.34852 0.35098 0.36281 Eigenvalues --- 0.36757 0.37315 0.38256 0.39722 0.40509 Eigenvalues --- 0.41987 0.42302 0.43718 0.43935 0.44616 Eigenvalues --- 0.45196 0.45512 0.46119 0.46660 0.47138 Eigenvalues --- 0.47539 0.47889 0.48067 0.48658 0.49166 Eigenvalues --- 0.49593 0.50346 0.50436 0.51430 0.51536 Eigenvalues --- 0.52680 0.53839 0.55138 0.55466 0.56993 Eigenvalues --- 0.57764 0.59324 0.60025 0.60716 0.62151 Eigenvalues --- 0.62597 0.63206 0.64581 0.64805 0.67512 Eigenvalues --- 0.71546 0.75189 1.32237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.54783199D-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= 7.36912381D-04 Quartic linear search produced a step of -0.97462. Iteration 1 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92366 -0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69878 0.00000 0.00001 -0.00000 0.00000 2.69879 R33 2.64110 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61005 0.00000 0.00000 -0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 -0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 -0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 -0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 0.00000 -0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 -0.00000 0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92570 A19 1.89644 0.00000 -0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 -0.00000 0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 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-3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 -0.00000 -0.00000 0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 -0.00000 -0.00000 -0.00001 3.11709 D122 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 -0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 -0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.418760D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064250 6.675676 2 9 0 -1.752080 11.004206 3.035857 3 9 0 2.296315 9.258790 -0.100033 4 8 0 1.182296 8.323098 4.443764 5 7 0 1.088875 11.261543 5.002158 6 7 0 2.345388 11.047017 5.440332 7 7 0 2.230177 12.965970 4.247763 8 7 0 -0.469180 7.321267 6.504809 9 7 0 3.560781 4.031886 12.060185 10 6 0 2.985824 12.095756 4.963090 11 6 0 1.043365 12.403343 4.290518 12 6 0 0.041210 10.303138 5.229385 13 6 0 0.060701 9.131439 4.219258 14 6 0 -1.251243 8.299383 4.378402 15 6 0 -1.236372 7.070975 3.468120 16 6 0 -1.416651 7.872524 5.805721 17 6 0 -2.172769 7.350921 8.051040 18 6 0 -0.872590 7.022493 7.785895 19 6 0 2.813054 4.542590 11.337330 20 6 0 0.073903 6.393682 8.712179 21 6 0 -0.174366 6.353311 10.086971 22 6 0 0.717538 5.746430 10.949451 23 6 0 1.888255 5.170120 10.448215 24 6 0 2.150203 5.213603 9.076947 25 6 0 1.249507 5.820113 8.221399 26 6 0 0.169080 9.642181 2.794994 27 6 0 1.207091 9.216996 1.972979 28 6 0 1.289289 9.684021 0.674068 29 6 0 0.369482 10.570381 0.144974 30 6 0 -0.666689 11.007052 0.957915 31 6 0 -0.744663 10.537908 2.253331 32 1 0 4.037244 12.242214 5.144308 33 1 0 0.133754 12.770101 3.844114 34 1 0 1.064418 7.914934 5.314797 35 1 0 -2.087821 8.945207 4.109636 36 1 0 -2.732581 7.191847 8.956068 37 1 0 -1.064069 6.817154 10.490088 38 1 0 0.522151 5.721135 12.011688 39 1 0 3.056764 4.769711 8.691772 40 1 0 1.444453 5.849712 7.159629 41 1 0 1.945712 8.532836 2.358649 42 1 0 0.472469 10.911547 -0.874146 43 1 0 -1.409198 11.707147 0.604469 44 1 0 -0.910990 10.826159 5.183069 45 1 0 0.174143 9.901046 6.231360 46 1 0 -0.369862 6.454993 3.699071 47 1 0 -2.138630 6.477998 3.608780 48 1 0 -1.178045 7.372882 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818802 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664166 4.216765 4.771022 0.000000 5 N 5.382787 3.464619 5.612601 2.992489 0.000000 6 N 6.163569 4.751061 5.822011 3.125007 1.347904 7 N 7.502779 4.601696 5.714096 4.763689 2.185579 8 N 2.552343 5.219531 7.417944 2.824703 4.495694 9 N 9.330554 12.580867 13.296251 9.059887 10.401634 10 C 7.340833 5.230053 5.844571 4.213711 2.072645 11 C 6.332955 3.368423 5.543919 4.085485 1.346184 12 C 3.972977 2.918725 5.880379 2.416575 1.437975 13 C 3.996034 2.862493 4.865229 1.400641 2.491468 14 C 2.840366 3.060936 5.793272 2.434533 3.826175 15 C 3.749579 3.990377 5.477054 2.893035 5.031988 16 C 1.734581 4.194293 7.112368 2.968581 4.290551 17 C 1.713660 6.218966 9.489609 5.021358 5.935231 18 C 2.539399 6.260224 8.788108 4.133276 5.437470 19 C 8.174918 11.467667 12.382360 8.029500 9.394228 20 C 3.976433 7.537359 9.529063 4.813580 6.204071 21 C 4.692614 8.592917 10.877551 6.129142 7.179265 22 C 6.063022 9.816730 11.701294 7.012787 8.119399 23 C 6.751545 10.110966 11.320303 6.818583 8.209992 24 C 6.280716 9.233290 10.030046 5.663231 7.369389 25 C 4.968436 7.923016 9.064575 4.532105 6.324434 26 C 5.196109 2.367273 3.612935 2.342014 2.887893 27 C 6.352440 3.616700 2.342122 2.627632 3.656511 28 C 7.499002 4.070732 1.339461 4.009260 4.610977 29 C 7.723536 3.611985 2.343712 4.918388 4.958575 30 C 6.809033 2.344339 3.599315 4.772159 4.416183 31 C 5.508465 1.358186 4.052408 3.662861 3.382538 32 H 8.245924 6.284465 6.279710 4.899077 3.110435 33 H 6.276689 2.707035 5.706336 4.608129 2.128161 34 H 4.198879 4.761284 5.713484 0.969119 3.361269 35 H 2.833449 2.346316 6.086074 3.345493 4.031551 36 H 2.447653 7.109456 10.562908 6.080040 6.841005 37 H 4.415204 8.577315 11.375607 6.623599 7.382760 38 H 6.760813 10.660605 12.741917 8.029911 8.952698 39 H 7.103611 9.694497 9.900805 5.846859 7.722028 40 H 4.904707 7.334311 8.065368 3.682701 5.836868 41 H 6.510432 4.498882 2.587479 2.230359 3.894631 42 H 8.747241 4.499481 2.580169 5.956852 5.918903 43 H 7.236552 2.554083 4.496844 5.736533 5.077263 44 H 3.719153 2.312931 6.376097 3.345704 2.054689 45 H 3.612807 3.890827 6.708401 2.588782 2.049054 46 H 4.228099 4.800595 5.422450 2.540390 5.189304 47 H 3.536859 4.578670 6.415359 3.889748 5.936379 48 H 4.640890 3.726996 4.690217 3.248680 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651576 0.000000 9 N 9.721712 11.942458 7.610703 0.000000 10 C 1.318245 1.356455 6.091772 10.757570 0.000000 11 C 2.203850 1.314115 5.746162 11.695571 2.078488 12 C 2.430451 3.584108 3.283102 9.918457 3.457621 13 C 3.221841 4.405799 2.963317 9.986798 4.230461 14 C 4.648973 5.823606 2.467781 10.018827 5.719008 15 C 5.703292 6.883006 3.142087 10.299142 6.731292 16 C 4.935976 6.455214 1.300119 8.868125 6.158531 17 C 6.394582 8.085768 2.300854 7.743567 7.658981 18 C 5.661612 7.580927 1.375931 6.846025 6.970910 19 C 8.792091 11.025200 6.468954 1.158634 9.884892 20 C 6.125207 8.232588 2.455165 5.380106 7.419474 21 C 7.069038 9.143601 3.722330 4.820156 8.319653 22 C 7.816425 9.966065 4.862432 3.501060 9.016405 23 C 7.734712 9.966834 5.073005 2.586767 8.902565 24 C 6.876902 9.133816 4.233119 3.505124 8.061395 25 C 6.021280 8.234972 2.855525 4.824523 7.281144 26 C 3.702391 4.172078 4.422301 11.350013 4.319111 27 C 4.082553 4.502905 5.190487 11.583477 4.515741 28 C 5.068568 4.942445 6.532408 12.913169 5.204845 29 C 5.672055 5.102344 7.190799 13.960965 5.690893 30 C 5.400581 4.801280 6.662737 13.776242 5.528794 31 C 4.468175 4.326999 5.338327 12.531542 4.866850 32 H 2.092486 2.143154 6.809885 10.745503 1.076928 33 H 3.226183 2.143895 6.093654 12.474162 3.137061 34 H 3.386235 5.292496 2.029899 8.173747 4.614625 35 H 5.083474 5.901756 3.315725 10.920560 6.032928 36 H 7.280695 8.951961 3.338923 7.695927 8.525981 37 H 7.417289 9.360909 4.060846 5.622468 8.649450 38 H 8.652857 10.755628 5.819697 3.476951 9.817750 39 H 7.105103 9.360081 4.870885 3.484914 8.220646 40 H 5.547941 7.729001 2.501250 5.639041 6.798064 41 H 3.997202 4.827251 4.948762 10.816044 4.534241 42 H 6.587778 5.791731 8.259891 14.972118 6.464723 43 H 6.157781 5.301253 7.411720 14.657549 6.202002 44 H 3.273983 3.914144 3.771798 10.651460 4.104319 45 H 2.579395 4.189951 2.672807 8.938207 3.785605 46 H 5.611708 7.032360 2.938105 9.551420 6.684054 47 H 6.658599 7.847838 3.447484 10.482985 7.723561 48 H 5.917148 6.798900 4.142326 11.246175 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417025 1.547131 0.000000 14 C 4.702706 2.531727 1.561680 0.000000 15 C 5.857276 3.896299 2.547964 1.528993 0.000000 16 C 5.373625 2.892302 2.506852 1.498936 2.477774 17 C 7.071918 4.645324 4.779247 3.903469 4.685976 18 C 6.696424 4.258334 4.247304 3.658530 4.333345 19 C 10.704242 8.841608 8.905052 8.891496 9.204078 20 C 7.523761 5.235912 5.261353 4.916232 5.447541 21 C 8.466678 6.264483 6.496408 6.126551 6.741817 22 C 9.421361 7.344396 7.562091 7.319314 7.844903 23 C 9.536801 7.549545 7.604729 7.516074 7.880246 24 C 8.707890 6.719743 6.581231 6.570251 6.810114 25 C 7.670283 5.523553 5.328722 5.212404 5.507986 26 C 3.259598 2.525762 1.516948 2.515473 3.006575 27 C 3.943425 3.625350 2.523350 3.559702 3.579296 28 C 4.531435 4.763603 3.792511 4.700384 4.584069 29 C 4.582511 5.102001 4.331937 5.070117 5.086050 30 C 3.997519 4.386579 3.831889 4.401466 4.703017 31 C 3.290445 3.087007 2.547868 3.127865 3.706361 32 H 3.117408 4.442470 5.132789 6.640830 7.573793 33 H 1.077581 2.830803 3.658678 4.710733 5.873555 34 H 4.603847 2.599570 1.920297 2.527237 3.068570 35 H 4.668592 2.762352 2.159362 1.090497 2.156212 36 H 7.948888 5.591263 5.831108 4.937209 5.689537 37 H 8.607059 6.406928 6.778226 6.291642 7.028667 38 H 10.224482 8.199127 8.518514 8.249809 8.826496 39 H 9.038647 7.190306 6.928524 7.044336 7.142365 40 H 7.165386 5.052518 4.618472 4.582891 4.722875 41 H 4.418956 3.873270 2.715411 3.788723 3.673366 42 H 5.406028 6.148922 5.411201 6.114233 6.043624 43 H 4.481821 5.046264 4.675636 5.087275 5.452013 44 H 2.665270 1.087374 2.178346 2.673548 4.141054 45 H 3.283885 1.087797 2.157248 2.833815 4.199327 46 H 6.142466 4.161618 2.760316 2.154088 1.087939 47 H 6.760146 4.691456 3.500070 2.167306 1.088796 48 H 5.807273 4.235995 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718650 6.598853 5.687405 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447625 2.416316 23 C 6.306991 5.195600 4.259283 1.428136 2.793349 24 C 5.522067 4.930385 3.751822 2.449278 2.415918 25 C 4.142015 3.752915 2.477635 3.712920 1.397101 26 C 3.835454 6.193558 5.732097 10.294073 6.750917 27 C 4.835447 7.200592 6.552169 10.588686 7.394054 28 C 6.077622 8.476374 7.895285 11.935716 8.770103 29 C 6.520181 8.906955 8.515511 12.945043 9.535679 30 C 5.821421 8.120838 7.908250 12.713384 9.053191 31 C 4.491694 6.768294 6.556201 11.450774 7.717602 32 H 7.019732 8.422476 7.637404 9.956725 7.914739 33 H 5.498902 7.237803 7.041688 11.446348 8.022491 34 H 2.529528 4.276041 3.264166 7.120487 3.851952 35 H 2.116086 4.252485 4.323019 9.779630 5.689176 36 H 3.481333 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731864 2.718729 4.574225 2.152968 38 H 6.848463 5.060190 4.636395 2.663074 3.397058 39 H 6.161832 5.866958 4.619033 2.666451 3.396345 40 H 3.756428 4.016533 2.671388 4.586374 2.141196 41 H 4.860433 7.124755 6.299124 9.863624 6.960388 42 H 7.577933 9.966659 9.588026 13.970043 10.605074 43 H 6.461998 8.660899 8.591089 13.577651 9.806501 44 H 3.060612 4.679170 4.609127 9.551266 5.750781 45 H 2.612795 3.914381 3.434865 7.857979 4.297222 46 H 2.746477 4.795080 4.156552 8.493012 5.033084 47 H 2.700464 4.527343 4.398593 9.380589 5.563010 48 H 3.426835 5.714413 5.382093 10.168010 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006720 9.053886 9.029213 7.937259 6.724685 27 C 8.714700 9.636469 9.416518 8.208713 7.112198 28 C 10.091514 11.018847 10.782764 9.556891 8.479007 29 C 10.813083 11.837582 11.731421 10.566275 9.411064 30 C 10.258624 11.376336 11.430805 10.364246 9.128764 31 C 8.899551 10.035875 10.144039 9.126346 7.864613 32 H 8.766228 9.322839 9.097477 8.272118 7.647440 33 H 8.957868 10.007925 10.220182 9.410062 8.289020 34 H 5.171741 6.047484 5.879174 4.757088 3.587599 35 H 6.790270 8.055139 8.380813 7.520630 6.149029 36 H 2.920026 4.238646 5.259849 5.269690 4.275327 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114513 8.760836 7.496309 6.497338 42 H 11.888734 12.904880 12.773578 11.589029 10.452532 43 H 10.959298 12.127316 12.268058 11.252481 9.987167 44 H 6.678117 7.855374 8.218778 7.485584 6.241770 45 H 5.251059 6.310031 6.565189 5.828747 4.665906 46 H 6.391700 7.365630 7.231938 6.067398 4.845294 47 H 6.770586 7.910646 8.043893 7.063541 5.760949 48 H 7.795470 8.883882 8.868132 7.746132 6.474174 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219400 5.217186 5.837692 6.421903 6.417047 33 H 3.299361 4.156651 4.572564 4.310217 3.475514 34 H 3.183460 3.589355 4.971579 5.853324 5.616079 35 H 2.703268 3.936447 4.873791 4.939440 4.025440 36 H 7.237583 8.269570 9.538233 9.933412 9.099129 37 H 8.289506 9.135566 10.493401 11.097890 10.419956 38 H 10.022311 10.652036 12.034724 12.820195 12.310165 39 H 8.176287 8.266911 9.568593 10.673191 10.610422 40 H 5.921101 6.188399 7.535814 8.523242 8.337645 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168974 5.145561 5.204558 4.236075 45 H 3.446106 4.434942 5.672225 6.126194 5.453390 46 H 3.356484 3.618679 4.725467 5.487682 5.321962 47 H 3.999979 4.622965 5.535498 5.919136 5.450324 48 H 2.664989 3.048438 3.806712 4.220474 3.951940 31 32 33 34 35 31 C 0.000000 32 H 5.842007 0.000000 33 H 2.878350 4.148060 0.000000 34 H 4.418749 5.252819 5.157682 0.000000 35 H 2.790455 7.032583 4.431221 3.528524 0.000000 36 H 7.750782 9.266404 8.091037 5.310265 5.194024 37 H 9.043794 9.166899 9.002296 5.702562 6.803444 38 H 10.955896 10.101547 10.795742 7.067896 8.924629 39 H 9.443329 8.329714 9.800511 5.026513 8.055897 40 H 7.130439 7.186666 7.784751 2.795170 5.600134 41 H 3.357011 5.088603 4.841922 3.145997 4.416491 42 H 3.376704 7.120400 5.082414 6.901674 5.937985 43 H 2.127786 7.110567 3.742443 6.533517 4.513872 44 H 2.948579 5.147012 2.581318 3.520627 2.464786 45 H 4.132132 4.646105 3.732566 2.361634 3.245277 46 H 4.347509 7.416415 6.336817 2.607520 3.053049 47 H 4.501472 8.586352 6.694003 3.903178 2.518046 48 H 3.199110 7.636110 5.733041 3.698604 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838702 10.154475 7.450100 5.522665 42 H 10.988249 12.176651 13.891997 11.657938 9.545075 43 H 9.585848 11.034338 13.026400 11.553238 9.242456 44 H 5.546345 6.652820 8.645531 8.045783 5.849780 45 H 4.817971 5.401882 7.141776 6.379164 4.346111 46 H 5.810457 6.836007 8.392487 6.285619 3.953930 47 H 5.427324 6.972955 8.846550 7.466402 5.083478 48 H 6.717023 8.086099 9.876454 7.999760 5.623570 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213783 4.689129 0.000000 45 H 4.473069 7.183197 6.118077 1.769820 0.000000 46 H 3.387632 6.440862 6.184003 4.647812 4.310883 47 H 4.739941 6.824282 6.074698 4.784557 4.893271 48 H 3.332808 5.111119 4.706342 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118138186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720112316 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000010 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000002 0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000313 -0.000001646 -0.000001692 2 9 -0.000000036 -0.000000658 -0.000000530 3 9 0.000002355 0.000001725 0.000001107 4 8 0.000000428 0.000000514 0.000000386 5 7 -0.000001037 0.000000418 0.000000848 6 7 -0.000001118 0.000000930 0.000001409 7 7 -0.000001321 0.000000888 0.000001729 8 7 -0.000000011 -0.000000548 -0.000000416 9 7 -0.000001044 0.000000290 0.000001086 10 6 -0.000001608 0.000001297 0.000001734 11 6 -0.000001003 0.000000480 0.000000741 12 6 -0.000000335 -0.000000186 0.000000028 13 6 0.000000320 0.000000033 -0.000000152 14 6 0.000000553 -0.000000480 -0.000000686 15 6 0.000001577 -0.000000410 -0.000000969 16 6 0.000000044 -0.000001073 -0.000000643 17 6 -0.000000759 -0.000001526 -0.000001706 18 6 -0.000000352 -0.000000823 -0.000000939 19 6 -0.000001102 0.000000281 0.000000654 20 6 -0.000000441 -0.000000620 -0.000000497 21 6 -0.000001380 -0.000000931 -0.000000685 22 6 -0.000001569 -0.000000529 -0.000000138 23 6 -0.000000922 -0.000000059 0.000000128 24 6 -0.000000350 0.000000276 0.000000250 25 6 -0.000000208 0.000000079 0.000000098 26 6 0.000000990 0.000000211 0.000000165 27 6 0.000001520 0.000000900 0.000000581 28 6 0.000001773 0.000001146 0.000000678 29 6 0.000001736 0.000000786 0.000000366 30 6 0.000001200 0.000000223 -0.000000272 31 6 0.000000606 0.000000117 -0.000000261 32 1 -0.000001595 0.000001721 0.000002415 33 1 -0.000001258 0.000000293 0.000000512 34 1 0.000000329 0.000000403 0.000000145 35 1 0.000000573 -0.000000831 -0.000001213 36 1 -0.000001173 -0.000001867 -0.000001696 37 1 -0.000001696 -0.000001413 -0.000000918 38 1 -0.000001967 -0.000000891 -0.000000304 39 1 0.000000041 0.000000772 0.000000780 40 1 0.000000386 0.000000215 0.000000182 41 1 0.000001511 0.000001196 0.000000793 42 1 0.000001986 0.000001012 0.000000415 43 1 0.000000941 -0.000000064 -0.000000356 44 1 -0.000001022 -0.000000369 -0.000000249 45 1 -0.000001051 -0.000000225 0.000000224 46 1 0.000001830 -0.000000064 -0.000000661 47 1 0.000001928 -0.000000776 -0.000001524 48 1 0.000002042 -0.000000221 -0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000073 Search for a local minimum. Step number 199 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 DE= -1.52D-10 DEPred=-1.42D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00011 0.00217 0.00278 0.00474 0.00659 Eigenvalues --- 0.00720 0.00826 0.01087 0.01307 0.01433 Eigenvalues --- 0.01560 0.01626 0.01768 0.01782 0.01858 Eigenvalues --- 0.02015 0.02028 0.02122 0.02138 0.02168 Eigenvalues --- 0.02182 0.02218 0.02235 0.02272 0.02321 Eigenvalues --- 0.02331 0.02360 0.02492 0.02639 0.02779 Eigenvalues --- 0.02909 0.03024 0.03637 0.04176 0.04434 Eigenvalues --- 0.04790 0.04970 0.05105 0.05382 0.05439 Eigenvalues --- 0.05603 0.05711 0.06039 0.06267 0.06978 Eigenvalues --- 0.07929 0.08293 0.08646 0.09423 0.10479 Eigenvalues --- 0.12024 0.12722 0.13096 0.13539 0.14201 Eigenvalues --- 0.14426 0.14463 0.15033 0.15138 0.15340 Eigenvalues --- 0.15394 0.15698 0.15942 0.16317 0.16348 Eigenvalues --- 0.16853 0.18431 0.19269 0.19736 0.19963 Eigenvalues --- 0.20604 0.20862 0.21166 0.22105 0.22305 Eigenvalues --- 0.22607 0.22918 0.23337 0.23745 0.24090 Eigenvalues --- 0.24315 0.25026 0.25693 0.26411 0.26803 Eigenvalues --- 0.28356 0.29253 0.29901 0.30352 0.31954 Eigenvalues --- 0.32895 0.34288 0.34730 0.35633 0.36180 Eigenvalues --- 0.37129 0.38219 0.39371 0.39949 0.41908 Eigenvalues --- 0.42509 0.42631 0.43761 0.44508 0.44881 Eigenvalues --- 0.45640 0.46421 0.46718 0.46940 0.47321 Eigenvalues --- 0.47816 0.48384 0.48632 0.49203 0.49441 Eigenvalues --- 0.49729 0.50654 0.51188 0.52149 0.52949 Eigenvalues --- 0.53368 0.54679 0.55764 0.56827 0.57649 Eigenvalues --- 0.58767 0.59390 0.60787 0.61737 0.62330 Eigenvalues --- 0.63230 0.63556 0.64262 0.65033 0.66859 Eigenvalues --- 0.71366 0.75376 1.34392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.73416264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10571725D-04 Quartic linear search produced a step of -0.01272. Iteration 1 RMS(Cart)= 0.00013064 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 3.27788 -0.00000 -0.00000 -0.00003 -0.00003 3.27785 R2 3.23835 -0.00000 -0.00000 -0.00003 -0.00003 3.23832 R3 2.56660 0.00000 0.00000 -0.00001 -0.00001 2.56659 R4 2.53121 -0.00000 0.00000 0.00000 0.00001 2.53122 R5 2.64683 -0.00000 0.00000 -0.00001 -0.00001 2.64682 R6 1.83137 -0.00000 0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 0.00001 0.00001 2.71739 R10 2.49112 -0.00000 -0.00000 0.00002 0.00002 2.49114 R11 2.56333 -0.00000 -0.00000 -0.00002 -0.00002 2.56331 R12 2.48332 -0.00000 0.00000 -0.00001 -0.00001 2.48331 R13 2.45687 -0.00000 -0.00000 0.00002 0.00002 2.45688 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00002 -0.00002 2.92363 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00001 0.00001 2.05565 R21 2.95115 -0.00000 -0.00000 -0.00001 -0.00001 2.95114 R22 2.86662 -0.00000 -0.00000 -0.00002 -0.00002 2.86659 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83257 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 -0.00000 -0.00000 -0.00000 2.69878 R33 2.64111 -0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 0.00001 0.00001 2.64015 R35 2.61006 0.00000 -0.00000 -0.00001 -0.00001 2.61005 R36 2.04337 -0.00000 -0.00000 -0.00001 -0.00001 2.04337 R37 2.64153 0.00000 -0.00000 -0.00002 -0.00002 2.64151 R38 2.04157 0.00000 -0.00000 -0.00001 -0.00001 2.04156 R39 2.63946 0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 0.00001 0.00001 2.61240 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 -0.00000 -0.00001 -0.00001 2.62572 R45 2.61305 -0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 0.00001 0.00001 2.03739 R47 2.61276 0.00000 0.00000 0.00001 0.00001 2.61277 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R49 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 -0.00001 -0.00001 1.86473 A3 1.91596 0.00000 0.00000 0.00001 0.00001 1.91598 A4 2.11967 -0.00000 -0.00000 -0.00003 -0.00003 2.11964 A5 2.24492 0.00000 -0.00000 0.00002 0.00002 2.24493 A6 1.78092 -0.00000 -0.00000 -0.00002 -0.00002 1.78090 A7 1.78368 0.00000 0.00000 0.00001 0.00001 1.78369 A8 1.95957 -0.00000 0.00000 -0.00001 -0.00001 1.95956 A9 2.01601 0.00000 0.00000 0.00001 0.00001 2.01602 A10 2.11951 -0.00000 -0.00000 -0.00002 -0.00002 2.11949 A11 2.14763 -0.00000 -0.00000 0.00001 0.00001 2.14764 A12 1.92816 -0.00000 -0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 0.00000 0.00000 0.00001 0.00001 2.13675 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 -0.00000 -0.00002 -0.00002 1.88669 A17 1.87851 0.00000 -0.00000 0.00001 0.00001 1.87852 A18 1.92570 0.00000 -0.00000 0.00002 0.00002 1.92572 A19 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00001 -0.00001 1.90078 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 -0.00000 -0.00000 -0.00002 -0.00002 1.92716 A23 1.86251 0.00000 -0.00000 -0.00000 -0.00001 1.86251 A24 1.90328 0.00000 -0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 -0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 0.00003 0.00003 1.91252 A27 1.93822 -0.00000 -0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 -0.00001 -0.00001 1.91926 A29 1.87950 -0.00000 -0.00000 0.00000 0.00000 1.87950 A30 1.91685 -0.00000 0.00000 0.00001 0.00001 1.91686 A31 1.91403 0.00000 0.00000 0.00001 0.00001 1.91404 A32 1.89513 0.00000 -0.00000 -0.00002 -0.00002 1.89512 A33 1.91373 0.00000 0.00000 0.00001 0.00001 1.91374 A34 1.93112 -0.00000 -0.00000 -0.00001 -0.00001 1.93112 A35 1.92708 0.00000 0.00000 0.00001 0.00001 1.92709 A36 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 -0.00000 -0.00001 -0.00001 1.89440 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98503 0.00000 0.00000 0.00001 0.00001 1.98504 A40 2.14216 -0.00000 -0.00000 -0.00002 -0.00002 2.14214 A41 2.15597 0.00000 -0.00000 0.00002 0.00002 2.15599 A42 1.92917 0.00000 -0.00000 0.00001 0.00001 1.92918 A43 2.11098 -0.00000 0.00000 -0.00003 -0.00003 2.11096 A44 2.24270 -0.00000 -0.00000 0.00001 0.00001 2.24271 A45 1.99028 -0.00000 -0.00000 -0.00001 -0.00001 1.99027 A46 2.08533 0.00000 0.00000 -0.00001 -0.00001 2.08532 A47 2.20752 0.00000 0.00000 0.00002 0.00002 2.20754 A48 2.11673 -0.00000 -0.00000 0.00001 0.00001 2.11674 A49 2.09139 -0.00000 -0.00000 0.00000 0.00000 2.09140 A50 2.07506 0.00000 0.00000 -0.00001 -0.00001 2.07505 A51 2.10858 0.00000 -0.00000 0.00001 0.00001 2.10859 A52 2.09496 0.00000 -0.00000 0.00001 0.00001 2.09497 A53 2.07946 -0.00000 0.00000 -0.00002 -0.00002 2.07945 A54 2.09217 -0.00000 0.00000 0.00001 0.00001 2.09218 A55 2.10305 0.00000 -0.00000 -0.00001 -0.00001 2.10304 A56 2.08792 0.00000 0.00000 0.00001 0.00001 2.08793 A57 2.09470 0.00000 -0.00000 0.00001 0.00001 2.09471 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 -0.00000 -0.00001 -0.00001 2.09009 A60 2.09331 0.00000 -0.00000 0.00001 0.00001 2.09332 A61 2.08816 -0.00000 0.00000 0.00001 0.00001 2.08817 A62 2.10172 -0.00000 -0.00000 -0.00002 -0.00002 2.10170 A63 2.10710 0.00000 -0.00000 -0.00000 -0.00000 2.10709 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07834 A65 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 -0.00000 -0.00002 -0.00002 2.13656 A68 2.04600 0.00000 0.00000 0.00002 0.00002 2.04602 A69 2.09019 -0.00000 -0.00000 -0.00001 -0.00001 2.09018 A70 2.08740 0.00000 0.00000 0.00001 0.00001 2.08741 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07739 -0.00000 -0.00000 0.00000 0.00000 2.07740 A79 2.12432 0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 -0.00000 -0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 -0.00000 -0.00001 -0.00001 2.07658 A82 2.05562 0.00000 0.00000 0.00002 0.00002 2.05563 A83 2.15071 -0.00000 0.00000 -0.00001 -0.00001 2.15070 A84 3.14442 0.00000 -0.00000 0.00006 0.00006 3.14448 A85 3.14251 -0.00000 -0.00000 0.00012 0.00012 3.14263 D1 -0.00065 -0.00000 0.00000 -0.00002 -0.00002 -0.00067 D2 3.13545 -0.00000 -0.00000 0.00000 0.00000 3.13545 D3 0.00628 0.00000 -0.00000 0.00000 0.00000 0.00629 D4 -3.10944 0.00000 0.00000 0.00001 0.00001 -3.10943 D5 1.14841 0.00000 -0.00000 -0.00002 -0.00002 1.14839 D6 -0.95341 -0.00000 -0.00000 -0.00000 -0.00000 -0.95341 D7 -3.03071 0.00000 -0.00000 -0.00002 -0.00002 -3.03073 D8 0.00644 0.00000 -0.00000 -0.00001 -0.00001 0.00643 D9 3.07642 0.00000 0.00000 0.00004 0.00004 3.07645 D10 -0.00874 -0.00000 0.00000 0.00002 0.00002 -0.00872 D11 -3.14110 0.00000 -0.00000 0.00008 0.00008 -3.14102 D12 -3.07211 -0.00000 0.00000 -0.00003 -0.00003 -3.07214 D13 0.07871 0.00000 -0.00000 0.00003 0.00003 0.07874 D14 -1.41112 -0.00000 0.00000 -0.00000 -0.00000 -1.41112 D15 2.73449 -0.00000 0.00000 -0.00002 -0.00002 2.73447 D16 0.68390 -0.00000 0.00000 0.00000 0.00000 0.68390 D17 1.64418 -0.00000 0.00000 0.00005 0.00005 1.64423 D18 -0.49340 -0.00000 0.00000 0.00003 0.00003 -0.49337 D19 -2.54399 -0.00000 0.00000 0.00005 0.00006 -2.54393 D20 -0.00235 -0.00000 -0.00000 -0.00001 -0.00001 -0.00235 D21 3.13088 -0.00000 0.00000 -0.00001 -0.00001 3.13087 D22 -0.00265 -0.00000 0.00000 0.00001 0.00001 -0.00263 D23 -3.13572 0.00000 0.00000 0.00002 0.00002 -3.13570 D24 0.00668 0.00000 -0.00000 -0.00002 -0.00002 0.00666 D25 3.13850 -0.00000 0.00000 -0.00008 -0.00008 3.13842 D26 -0.00521 0.00000 0.00000 0.00004 0.00004 -0.00517 D27 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14124 D28 0.01033 -0.00000 -0.00000 -0.00004 -0.00004 0.01029 D29 3.14081 -0.00000 -0.00000 -0.00004 -0.00004 3.14077 D30 1.20656 0.00000 -0.00000 0.00015 0.00015 1.20671 D31 -2.96044 0.00000 -0.00000 0.00013 0.00013 -2.96031 D32 -0.85144 -0.00000 -0.00000 0.00016 0.00016 -0.85128 D33 -2.96093 -0.00000 -0.00000 0.00015 0.00015 -2.96078 D34 -0.84474 -0.00000 -0.00000 0.00012 0.00012 -0.84462 D35 1.26426 -0.00000 -0.00000 0.00015 0.00015 1.26441 D36 -0.87818 -0.00000 -0.00000 0.00015 0.00015 -0.87804 D37 1.23801 0.00000 -0.00000 0.00012 0.00012 1.23812 D38 -2.93618 -0.00000 -0.00000 0.00015 0.00015 -2.93603 D39 -0.96035 0.00000 -0.00000 -0.00002 -0.00002 -0.96037 D40 1.16495 -0.00000 0.00000 -0.00001 -0.00001 1.16494 D41 -3.05618 0.00000 -0.00000 -0.00003 -0.00003 -3.05621 D42 -3.07239 -0.00000 -0.00000 -0.00000 -0.00000 -3.07240 D43 -0.94709 -0.00000 -0.00000 0.00001 0.00001 -0.94709 D44 1.11497 -0.00000 -0.00000 -0.00002 -0.00002 1.11495 D45 1.08631 -0.00000 -0.00000 -0.00002 -0.00002 1.08629 D46 -3.07157 -0.00000 -0.00000 -0.00001 -0.00001 -3.07158 D47 -1.00951 0.00000 -0.00000 -0.00004 -0.00004 -1.00955 D48 0.06410 -0.00000 -0.00000 -0.00009 -0.00009 0.06401 D49 -3.07967 -0.00000 -0.00000 -0.00008 -0.00008 -3.07974 D50 2.15691 0.00000 0.00000 -0.00009 -0.00009 2.15681 D51 -0.98686 -0.00000 -0.00000 -0.00008 -0.00008 -0.98694 D52 -2.02272 0.00000 0.00000 -0.00008 -0.00008 -2.02280 D53 1.11669 -0.00000 -0.00000 -0.00006 -0.00006 1.11663 D54 1.01117 0.00000 0.00000 0.00001 0.00002 1.01119 D55 3.10837 0.00000 0.00000 0.00001 0.00001 3.10838 D56 -1.07534 0.00000 0.00000 0.00001 0.00001 -1.07533 D57 -1.11555 -0.00000 0.00000 0.00002 0.00002 -1.11553 D58 0.98165 -0.00000 0.00000 0.00002 0.00002 0.98167 D59 3.08112 -0.00000 0.00000 0.00002 0.00002 3.08114 D60 3.08635 -0.00000 0.00000 0.00003 0.00003 3.08638 D61 -1.09963 -0.00000 0.00000 0.00003 0.00003 -1.09961 D62 0.99984 -0.00000 0.00000 0.00003 0.00003 0.99987 D63 2.30277 0.00000 0.00000 -0.00003 -0.00003 2.30274 D64 -0.84486 0.00000 -0.00000 -0.00000 -0.00000 -0.84486 D65 -1.84243 -0.00000 0.00000 -0.00003 -0.00003 -1.84246 D66 1.29313 -0.00000 -0.00000 -0.00000 -0.00000 1.29312 D67 0.25040 -0.00000 0.00000 -0.00002 -0.00002 0.25038 D68 -2.89723 -0.00000 0.00000 0.00001 0.00001 -2.89722 D69 -0.01062 0.00000 0.00000 0.00002 0.00002 -0.01060 D70 -3.14018 0.00000 0.00000 0.00002 0.00002 -3.14016 D71 3.10263 0.00000 -0.00000 0.00001 0.00001 3.10263 D72 -0.02694 0.00000 -0.00000 0.00001 0.00001 -0.02693 D73 2.88012 0.00000 -0.00000 0.00012 0.00012 2.88025 D74 -0.26208 -0.00000 -0.00000 0.00014 0.00014 -0.26194 D75 -0.27409 -0.00000 -0.00000 0.00012 0.00012 -0.27397 D76 2.86690 -0.00000 -0.00000 0.00014 0.00014 2.86703 D77 3.13005 -0.00000 -0.00000 0.00003 0.00003 3.13008 D78 -0.03216 -0.00000 -0.00000 0.00004 0.00004 -0.03212 D79 -0.01094 0.00000 0.00000 0.00001 0.00001 -0.01092 D80 3.11004 0.00000 0.00000 0.00003 0.00003 3.11006 D81 -3.13321 0.00000 0.00000 -0.00001 -0.00001 -3.13322 D82 0.00073 0.00000 -0.00000 -0.00003 -0.00003 0.00070 D83 0.00780 0.00000 -0.00000 0.00000 0.00000 0.00780 D84 -3.14145 -0.00000 -0.00000 -0.00002 -0.00002 -3.14147 D85 0.00616 -0.00000 -0.00000 -0.00002 -0.00002 0.00614 D86 3.13793 0.00000 -0.00000 -0.00001 -0.00001 3.13793 D87 -3.11500 -0.00000 -0.00000 -0.00003 -0.00003 -3.11503 D88 0.01678 -0.00000 -0.00000 -0.00002 -0.00002 0.01676 D89 3.14086 0.00000 -0.00000 0.00002 0.00002 3.14089 D90 0.00188 0.00000 -0.00000 0.00001 0.00001 0.00189 D91 0.00900 0.00000 -0.00000 0.00000 0.00000 0.00901 D92 -3.12998 -0.00000 -0.00000 -0.00001 -0.00001 -3.12999 D93 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D94 0.00003 -0.00000 0.00000 0.00001 0.00001 0.00004 D95 -0.00497 0.00000 0.00000 0.00001 0.00001 -0.00497 D96 3.13901 0.00000 0.00000 0.00002 0.00002 3.13903 D97 0.00007 -0.00000 0.00000 -0.00002 -0.00002 0.00006 D98 -3.13378 0.00000 0.00000 0.00001 0.00001 -3.13377 D99 3.13925 -0.00000 -0.00000 -0.00003 -0.00003 3.13923 D100 0.00540 0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13457 -0.00000 -0.00000 -0.00007 -0.00007 3.13450 D102 -0.01706 -0.00000 -0.00000 -0.00001 -0.00001 -0.01707 D103 -0.00496 -0.00000 -0.00000 -0.00008 -0.00008 -0.00504 D104 3.12660 0.00000 0.00000 -0.00003 -0.00003 3.12657 D105 0.03258 -0.00000 0.00000 0.00003 0.00003 0.03262 D106 -3.13462 0.00000 0.00000 0.00008 0.00008 -3.13454 D107 -3.11112 -0.00000 -0.00000 0.00005 0.00005 -3.11107 D108 0.00486 0.00000 -0.00000 0.00009 0.00009 0.00495 D109 -3.13947 0.00000 0.00000 0.00006 0.00006 -3.13941 D110 -0.00047 0.00000 0.00000 0.00002 0.00002 -0.00045 D111 0.01227 -0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00003 -0.00003 -3.13195 D113 -3.13798 -0.00000 -0.00000 -0.00001 -0.00001 -3.13798 D114 -0.00493 0.00000 -0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 -0.00000 0.00003 0.00003 0.00624 D116 3.13925 0.00000 -0.00000 0.00004 0.00004 3.13929 D117 -0.00627 -0.00000 -0.00000 -0.00002 -0.00002 -0.00629 D118 3.12993 0.00000 0.00000 -0.00001 -0.00001 3.12993 D119 -3.13916 -0.00000 -0.00000 -0.00003 -0.00003 -3.13919 D120 -0.00296 -0.00000 0.00000 -0.00002 -0.00002 -0.00298 D121 3.11709 0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00004 -0.00004 0.00077 D123 -0.01925 0.00000 0.00000 -0.00001 -0.00001 -0.01927 D124 -3.13552 -0.00000 -0.00000 -0.00006 -0.00006 -3.13558 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000658 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-2.669004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904929 8.064401 6.675721 2 9 0 -1.752033 11.004157 3.035876 3 9 0 2.296403 9.258775 -0.099979 4 8 0 1.182286 8.323053 4.443776 5 7 0 1.088873 11.261602 5.002048 6 7 0 2.345436 11.047117 5.440097 7 7 0 2.230000 12.966111 4.247604 8 7 0 -0.469145 7.321296 6.504848 9 7 0 3.560633 4.031699 12.060259 10 6 0 2.985761 12.095920 4.962824 11 6 0 1.043223 12.403430 4.290462 12 6 0 0.041286 10.303132 5.229393 13 6 0 0.060730 9.131443 4.219269 14 6 0 -1.251228 8.299422 4.378435 15 6 0 -1.236403 7.071020 3.468145 16 6 0 -1.416613 7.872578 5.805759 17 6 0 -2.172728 7.351050 8.051073 18 6 0 -0.872568 7.022538 7.785935 19 6 0 2.813003 4.542423 11.337323 20 6 0 0.073898 6.393659 8.712201 21 6 0 -0.174415 6.353155 10.086984 22 6 0 0.717478 5.746245 10.949447 23 6 0 1.888226 5.170008 10.448224 24 6 0 2.150222 5.213606 9.076969 25 6 0 1.249548 5.820166 8.221424 26 6 0 0.169142 9.642180 2.795020 27 6 0 1.207201 9.217037 1.973049 28 6 0 1.289371 9.684009 0.674118 29 6 0 0.369503 10.570289 0.144981 30 6 0 -0.666675 11.006957 0.957911 31 6 0 -0.744618 10.537876 2.253351 32 1 0 4.037187 12.242421 5.143960 33 1 0 0.133536 12.770194 3.844220 34 1 0 1.064386 7.914912 5.314811 35 1 0 -2.087799 8.945270 4.109705 36 1 0 -2.732563 7.192021 8.956093 37 1 0 -1.064153 6.816908 10.490117 38 1 0 0.522037 5.720864 12.011668 39 1 0 3.056797 4.769758 8.691779 40 1 0 1.444537 5.849843 7.159662 41 1 0 1.945848 8.532915 2.358745 42 1 0 0.472446 10.911391 -0.874167 43 1 0 -1.409224 11.706993 0.604432 44 1 0 -0.910940 10.826119 5.183198 45 1 0 0.174347 9.901044 6.231358 46 1 0 -0.369915 6.455001 3.699080 47 1 0 -2.138682 6.478074 3.608814 48 1 0 -1.178074 7.372925 2.423937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818693 0.000000 3 F 8.624992 5.410155 0.000000 4 O 4.664098 4.216720 4.771010 0.000000 5 N 5.382725 3.464514 5.612497 2.992568 0.000000 6 N 6.163578 4.750934 5.821770 3.125075 1.347902 7 N 7.502666 4.601536 5.714037 4.763840 2.185568 8 N 2.552342 5.219486 7.417939 2.824670 4.495757 9 N 9.330565 12.580902 13.296315 9.059971 10.401896 10 C 7.340803 5.229892 5.844363 4.213841 2.072633 11 C 6.332814 3.368295 5.543942 4.085623 1.346184 12 C 3.972903 2.918724 5.880344 2.416565 1.437981 13 C 3.995981 2.862444 4.865218 1.400638 2.491465 14 C 2.840332 3.060859 5.793292 2.434506 3.826156 15 C 3.749577 3.990276 5.477089 2.893009 5.031972 16 C 1.734565 4.194228 7.112367 2.968535 4.290558 17 C 1.713647 6.218873 9.489584 5.021306 5.935235 18 C 2.539399 6.260176 8.788103 4.133255 5.437548 19 C 8.174938 11.467675 12.382355 8.029532 9.394450 20 C 3.976437 7.537333 9.529058 4.813579 6.204215 21 C 4.692632 8.592951 10.877581 6.129187 7.179506 22 C 6.063038 9.816757 11.701311 7.012827 8.119646 23 C 6.751566 10.110969 11.320301 6.818611 8.210196 24 C 6.280731 9.233249 10.030012 5.663219 7.369511 25 C 4.968448 7.922951 9.064529 4.532063 6.324510 26 C 5.196069 2.367257 3.612929 2.341997 2.887802 27 C 6.352425 3.616693 2.342124 2.627607 3.656376 28 C 7.498968 4.070729 1.339464 4.009238 4.610855 29 C 7.723466 3.611984 2.343719 4.918365 4.958478 30 C 6.808947 2.344344 3.599320 4.772132 4.416088 31 C 5.508391 1.358179 4.052415 3.662835 3.382426 32 H 8.245915 6.284297 6.279440 4.899200 3.110418 33 H 6.276476 2.706968 5.706554 4.608297 2.128165 34 H 4.198796 4.761218 5.713474 0.969115 3.361362 35 H 2.833384 2.346244 6.086128 3.345476 4.031490 36 H 2.447623 7.109345 10.562878 6.079990 6.841003 37 H 4.415237 8.577408 11.375683 6.623685 7.383070 38 H 6.760813 10.660648 12.741945 8.029963 8.952979 39 H 7.103615 9.694422 9.900732 5.846814 7.722103 40 H 4.904725 7.334209 8.065288 3.682606 5.836860 41 H 6.510440 4.498874 2.587486 2.230341 3.894508 42 H 8.747161 4.499484 2.580179 5.956835 5.918829 43 H 7.236446 2.554098 4.496848 5.736509 5.077193 44 H 3.718965 2.313034 6.376172 3.345696 2.054681 45 H 3.612846 3.890874 6.708312 2.588715 2.049067 46 H 4.228103 4.800511 5.422476 2.540377 5.189334 47 H 3.536875 4.578556 6.415404 3.889722 5.936358 48 H 4.640887 3.726895 4.690263 3.248660 5.187245 6 7 8 9 10 6 N 0.000000 7 N 2.262278 0.000000 8 N 4.789290 6.651651 0.000000 9 N 9.722106 11.942859 7.610726 0.000000 10 C 1.318253 1.356447 6.091899 10.758054 0.000000 11 C 2.203861 1.314110 5.746203 11.695853 2.078481 12 C 2.430435 3.584108 3.283088 9.918538 3.457612 13 C 3.221818 4.405815 2.963321 9.986884 4.230461 14 C 4.648972 5.823576 2.467796 10.018877 5.719001 15 C 5.703290 6.882993 3.142115 10.299197 6.731296 16 C 4.936033 6.455207 1.300127 8.868151 6.158575 17 C 6.394679 8.085747 2.300847 7.743584 7.659052 18 C 5.661779 7.581013 1.375932 6.846038 6.971073 19 C 8.792436 11.025539 6.468960 1.158632 9.885311 20 C 6.125457 8.232772 2.455161 5.380118 7.419741 21 C 7.069405 9.143891 3.722346 4.820120 8.320040 22 C 7.816804 9.966388 4.862440 3.501014 9.016825 23 C 7.735037 9.967132 5.073013 2.586764 8.902946 24 C 6.877121 9.134028 4.233113 3.505165 8.061672 25 C 6.021443 8.235111 2.855509 4.824561 7.281346 26 C 3.702233 4.172007 4.422300 11.350082 4.318976 27 C 4.082302 4.502807 5.190488 11.583531 4.515529 28 C 5.068323 4.942345 6.532397 12.913228 5.204619 29 C 5.671853 5.102246 7.190771 13.961029 5.690691 30 C 5.400409 4.801154 6.662704 13.776302 5.528604 31 C 4.468009 4.326860 5.338305 12.531599 4.866669 32 H 2.092479 2.143153 6.810030 10.746081 1.076926 33 H 3.226193 2.143890 6.093657 12.474358 3.137054 34 H 3.386369 5.292655 2.029848 8.173840 4.614802 35 H 5.083431 5.901657 3.315726 10.920590 6.032861 36 H 7.280801 8.951927 3.338918 7.695960 8.526056 37 H 7.417727 9.361255 4.060888 5.622401 8.649898 38 H 8.653282 10.755994 5.819698 3.476882 9.818221 39 H 7.105260 9.360261 4.870861 3.485002 8.220876 40 H 5.547989 7.729056 2.501227 5.639092 6.798157 41 H 3.996950 4.827189 4.948775 10.816092 4.534054 42 H 6.587598 5.791667 8.259857 14.972189 6.464544 43 H 6.157643 5.301134 7.411680 14.657612 6.201834 44 H 3.273961 3.914128 3.771700 10.651436 4.104295 45 H 2.579381 4.189943 2.672822 8.938246 3.785592 46 H 5.611755 7.032423 2.938136 9.551488 6.684128 47 H 6.658608 7.847805 3.447520 10.483028 7.723564 48 H 5.917096 6.798856 4.142352 11.246236 6.788972 11 12 13 14 15 11 C 0.000000 12 C 2.509327 0.000000 13 C 3.417054 1.547121 0.000000 14 C 4.702672 2.531714 1.561674 0.000000 15 C 5.857261 3.896284 2.547957 1.528993 0.000000 16 C 5.373596 2.892276 2.506837 1.498934 2.477783 17 C 7.071852 4.645269 4.779211 3.903441 4.685974 18 C 6.696460 4.258324 4.247308 3.658534 4.333363 19 C 10.704475 8.841661 8.905100 8.891520 9.204099 20 C 7.523877 5.235933 5.261376 4.916241 5.447553 21 C 8.466884 6.264585 6.496480 6.126583 6.741822 22 C 9.421587 7.344485 7.562155 7.319339 7.844906 23 C 9.537005 7.549592 7.604775 7.516100 7.880270 24 C 8.708023 6.719726 6.581237 6.570263 6.810148 25 C 7.670358 5.523507 5.328704 5.212404 5.508016 26 C 3.259581 2.525743 1.516934 2.515482 3.006579 27 C 3.943399 3.625292 2.523337 3.559743 3.579372 28 C 4.531422 4.763566 3.792491 4.700392 4.584085 29 C 4.582501 5.101994 4.331909 5.070082 5.085984 30 C 3.997473 4.386586 3.831857 4.401412 4.702921 31 C 3.290364 3.087002 2.547837 3.127828 3.706301 32 H 3.117403 4.442450 5.132782 6.640828 7.573803 33 H 1.077580 2.830832 3.658752 4.710706 5.873564 34 H 4.603970 2.599543 1.920283 2.527196 3.068544 35 H 4.668495 2.762334 2.159361 1.090498 2.156221 36 H 7.948802 5.591202 5.831067 4.937170 5.689526 37 H 8.607321 6.407102 6.778345 6.291701 7.028679 38 H 10.224741 8.199240 8.518587 8.249829 8.826483 39 H 9.038751 7.190247 6.928497 7.044328 7.142389 40 H 7.165394 5.052409 4.618413 4.582883 4.722924 41 H 4.418954 3.873196 2.715411 3.788794 3.673503 42 H 5.406049 6.148929 5.411175 6.114185 6.043533 43 H 4.481779 5.046293 4.675604 5.087200 5.451878 44 H 2.665266 1.087375 2.178354 2.673507 4.141027 45 H 3.283894 1.087802 2.157242 2.833863 4.199356 46 H 6.142515 4.161616 2.760325 2.154095 1.087939 47 H 6.760104 4.691439 3.500062 2.167302 1.088797 48 H 5.807242 4.235981 2.801827 2.164211 1.088540 16 17 18 19 20 16 C 0.000000 17 C 2.425931 0.000000 18 C 2.222532 1.366980 0.000000 19 C 7.718664 6.598889 5.687421 0.000000 20 C 3.585559 2.530023 1.466035 4.221496 0.000000 21 C 4.709627 3.022248 2.496060 3.710358 1.397614 22 C 5.960970 4.396506 3.763639 2.447623 2.416321 23 C 6.307006 5.195636 4.259301 1.428135 2.793364 24 C 5.522070 4.930419 3.751835 2.449278 2.415927 25 C 4.142009 3.752945 2.477645 3.712929 1.397107 26 C 3.835448 6.193523 5.732095 10.294098 6.750925 27 C 4.835456 7.200570 6.552168 10.588684 7.394053 28 C 6.077612 8.476338 7.895274 11.935715 8.770095 29 C 6.520142 8.906892 8.515483 12.945052 9.535664 30 C 5.821371 8.120764 7.908217 12.713400 9.053175 31 C 4.491658 6.768231 6.556177 11.450793 7.717594 32 H 7.019789 8.422581 7.637598 9.957225 7.915051 33 H 5.498840 7.237651 7.041655 11.446499 8.022531 34 H 2.529462 4.275977 3.264134 7.120532 3.851952 35 H 2.116071 4.252427 4.323002 9.779641 5.689167 36 H 3.481305 1.075995 2.203991 6.591200 2.927983 37 H 4.814756 2.731882 2.718748 4.574208 2.152971 38 H 6.848470 5.060195 4.636388 2.663079 3.397051 39 H 6.161818 5.866984 4.619035 2.666461 3.396345 40 H 3.756420 4.016572 2.671406 4.586381 2.141207 41 H 4.860462 7.124751 6.299134 9.863612 6.960389 42 H 7.577885 9.966589 9.587993 13.970055 10.605056 43 H 6.461935 8.660811 8.591048 13.577673 9.806483 44 H 3.060505 4.678988 4.609006 9.551222 5.750693 45 H 2.612845 3.914409 3.434900 7.858002 4.297258 46 H 2.746488 4.795090 4.156578 8.493036 5.033102 47 H 2.700480 4.527352 4.398616 9.380606 5.563021 48 H 3.426846 5.714410 5.382111 10.168032 6.486036 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.405165 1.397829 0.000000 24 C 2.778963 2.417154 1.396740 0.000000 25 C 2.406670 2.780409 2.406087 1.382421 0.000000 26 C 8.006775 9.053930 9.029236 7.937243 6.724651 27 C 8.714735 9.636490 9.416519 8.208680 7.112153 28 C 10.091546 11.018868 10.782764 9.556855 8.478957 29 C 10.813116 11.837608 11.731427 10.566240 9.411008 30 C 10.258662 11.376368 11.430815 10.364214 9.128709 31 C 8.899597 10.035912 10.144054 9.126320 7.864565 32 H 8.766671 9.323328 9.097927 8.272451 7.647685 33 H 8.957975 10.008052 10.220305 9.410139 8.289046 34 H 5.171783 6.047527 5.879212 4.757092 3.587568 35 H 6.790284 8.055148 8.380824 7.520628 6.149015 36 H 2.920057 4.238692 5.259913 5.269755 4.275386 37 H 1.081304 2.128735 3.380914 3.860022 3.390232 38 H 2.142252 1.080349 2.148086 3.394223 3.860710 39 H 3.859335 3.394555 2.147290 1.080394 2.142601 40 H 3.382830 3.860287 3.387282 2.139826 1.079926 41 H 8.304970 9.114526 8.760830 7.496273 6.497295 42 H 11.888767 12.904907 12.773585 11.588995 10.452475 43 H 10.959340 12.127354 12.268073 11.252450 9.987110 44 H 6.678098 7.855348 8.218724 7.485484 6.241642 45 H 5.251190 6.310128 6.565215 5.828693 4.665832 46 H 6.391706 7.365635 7.231967 6.067441 4.845335 47 H 6.770571 7.910633 8.043915 7.063590 5.760999 48 H 7.795482 8.883891 8.868158 7.746163 6.474199 26 27 28 29 30 26 C 0.000000 27 C 1.390665 0.000000 28 C 2.398935 1.382765 0.000000 29 C 2.815002 2.423811 1.382619 0.000000 30 C 2.436427 2.783116 2.378413 1.387516 0.000000 31 C 1.389473 2.373349 2.712965 2.384856 1.379955 32 H 5.219247 5.216939 5.837419 6.421660 6.416829 33 H 3.299478 4.156797 4.572750 4.310409 3.475646 34 H 3.183436 3.589332 4.971555 5.853293 5.616039 35 H 2.703306 3.936519 4.873835 4.939439 4.025413 36 H 7.237540 8.269542 9.538190 9.933337 9.099040 37 H 8.289613 9.135650 10.493483 11.097976 10.420050 38 H 10.022367 10.652067 12.034756 12.820235 12.310213 39 H 8.176235 8.266839 9.568519 10.673119 10.610354 40 H 5.921026 6.188318 7.535728 8.523148 8.337551 41 H 2.139507 1.078139 2.143350 3.396544 3.861153 42 H 3.894333 3.393721 2.137994 1.079635 2.159455 43 H 3.399025 3.862471 3.373386 2.160338 1.079989 44 H 2.876053 4.169020 5.145638 5.204672 4.236203 45 H 3.446078 4.434845 5.672151 6.126169 5.453403 46 H 3.356488 3.618745 4.725475 5.487618 5.321877 47 H 3.999985 4.623048 5.535522 5.919066 5.450217 48 H 2.664997 3.048538 3.806739 4.220399 3.951829 31 32 33 34 35 31 C 0.000000 32 H 5.841811 0.000000 33 H 2.878413 4.148055 0.000000 34 H 4.418708 5.253006 5.157799 0.000000 35 H 2.790444 7.032520 4.431123 3.528483 0.000000 36 H 7.750704 9.266521 8.090845 5.310209 5.193946 37 H 9.043894 9.167402 9.002445 5.702638 6.803486 38 H 10.955946 10.102098 10.795887 7.067947 8.924631 39 H 9.443268 8.329999 9.800575 5.026491 8.055878 40 H 7.130354 7.186790 7.784738 2.795085 5.600117 41 H 3.357020 5.088375 4.842070 3.145986 4.416583 42 H 3.376704 7.120174 5.082636 6.901647 5.937969 43 H 2.127785 7.110372 3.742556 6.533476 4.513814 44 H 2.948686 5.146981 2.581321 3.520563 2.464747 45 H 4.132141 4.646075 3.732575 2.361556 3.245337 46 H 4.347459 7.416498 6.336891 2.607517 3.053060 47 H 4.501409 8.586368 6.693964 3.903149 2.518042 48 H 3.199046 7.636063 5.733065 3.698585 2.478242 36 37 38 39 40 36 H 0.000000 37 H 2.297287 0.000000 38 H 4.700346 2.456100 0.000000 39 H 6.281234 4.940351 4.283838 0.000000 40 H 4.740967 4.280266 4.940607 2.472519 0.000000 41 H 8.198202 8.838778 10.154495 7.450026 5.522589 42 H 10.988167 12.176735 13.892040 11.657867 9.544980 43 H 9.585741 11.034436 13.026455 11.553171 9.242359 44 H 5.546144 6.652866 8.645522 8.045657 5.849616 45 H 4.817998 5.402111 7.141903 6.379051 4.345960 46 H 5.810464 6.836016 8.392475 6.285654 3.953995 47 H 5.427321 6.972930 8.846510 7.466450 5.083567 48 H 6.717010 8.086123 9.876449 7.999778 5.623607 41 42 43 44 45 41 H 0.000000 42 H 4.275486 0.000000 43 H 4.940536 2.521889 0.000000 44 H 4.625749 6.213912 4.689278 0.000000 45 H 4.472932 7.183185 6.118124 1.769817 0.000000 46 H 3.387769 6.440774 6.183885 4.647793 4.310900 47 H 4.740087 6.824178 6.074538 4.784509 4.893318 48 H 3.332974 5.111013 4.706185 4.428253 4.766222 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766832 1.768462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395203 0.0704330 0.0655751 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3181593867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2783565977 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000095 0.000001 0.000017 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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004844 -0.000001031 -0.000003175 2 9 -0.000004103 0.000002309 0.000001439 3 9 0.000001437 0.000003803 0.000002591 4 8 0.000005394 0.000001418 -0.000000725 5 7 -0.000007002 -0.000007537 0.000008750 6 7 0.000000470 0.000012798 -0.000006181 7 7 0.000002620 0.000008057 0.000001704 8 7 -0.000008311 -0.000000449 -0.000005476 9 7 0.000004567 -0.000002479 0.000000844 10 6 0.000003744 -0.000009001 0.000006871 11 6 -0.000006049 -0.000003228 0.000003670 12 6 -0.000000726 0.000008224 0.000004399 13 6 0.000001930 -0.000003005 0.000002323 14 6 0.000000702 0.000000688 -0.000002850 15 6 0.000000013 -0.000001394 -0.000001159 16 6 0.000009212 -0.000001986 -0.000000160 17 6 -0.000000971 -0.000005132 0.000006159 18 6 0.000000982 -0.000000060 -0.000002927 19 6 -0.000008786 0.000003738 0.000005164 20 6 0.000004565 -0.000000881 0.000000238 21 6 -0.000003114 0.000000848 -0.000004362 22 6 -0.000005556 -0.000000118 0.000003192 23 6 0.000006480 -0.000002539 -0.000008559 24 6 -0.000004246 0.000002503 -0.000006003 25 6 -0.000002708 -0.000001340 0.000003938 26 6 0.000001751 0.000000937 0.000002096 27 6 0.000000661 -0.000001889 -0.000003883 28 6 0.000000071 0.000001333 -0.000002417 29 6 0.000006170 -0.000001498 0.000000019 30 6 -0.000001294 0.000003006 -0.000000513 31 6 0.000002443 -0.000003266 -0.000007038 32 1 0.000000031 0.000003264 0.000000890 33 1 -0.000000625 -0.000001787 -0.000001758 34 1 0.000001657 -0.000002599 0.000003666 35 1 0.000001162 -0.000002500 -0.000002764 36 1 -0.000000290 -0.000002610 0.000000598 37 1 -0.000003311 0.000000281 -0.000001024 38 1 -0.000001863 -0.000001520 0.000003260 39 1 0.000001733 0.000000561 0.000001763 40 1 0.000000307 0.000000672 0.000002198 41 1 -0.000000600 0.000002569 0.000000039 42 1 0.000002538 0.000000769 0.000002254 43 1 0.000001375 0.000000410 -0.000000305 44 1 -0.000002535 -0.000002076 -0.000002345 45 1 -0.000000647 0.000001587 -0.000002664 46 1 0.000001754 0.000000659 0.000000089 47 1 0.000002310 -0.000000839 -0.000002038 48 1 0.000001502 0.000000325 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012798 RMS 0.000003652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008612 RMS 0.000002247 Search for a local minimum. Step number 200 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= 4.09D-09 DEPred=-2.67D-11 R=-1.53D+02 Trust test=-1.53D+02 RLast= 6.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00208 0.00260 0.00370 0.00423 0.00593 Eigenvalues --- 0.00727 0.00816 0.01100 0.01361 0.01525 Eigenvalues --- 0.01582 0.01650 0.01740 0.01811 0.01940 Eigenvalues --- 0.02016 0.02055 0.02131 0.02145 0.02166 Eigenvalues --- 0.02198 0.02217 0.02242 0.02310 0.02314 Eigenvalues --- 0.02325 0.02351 0.02489 0.02738 0.02791 Eigenvalues --- 0.02897 0.03176 0.03922 0.04297 0.04425 Eigenvalues --- 0.04770 0.04979 0.05100 0.05413 0.05489 Eigenvalues --- 0.05602 0.05776 0.06015 0.06114 0.07044 Eigenvalues --- 0.07925 0.08588 0.08648 0.09379 0.11309 Eigenvalues --- 0.12126 0.13032 0.13192 0.13542 0.14247 Eigenvalues --- 0.14475 0.14495 0.15026 0.15162 0.15374 Eigenvalues --- 0.15404 0.15701 0.15937 0.16240 0.16358 Eigenvalues --- 0.16933 0.18858 0.19268 0.19797 0.20426 Eigenvalues --- 0.20698 0.21068 0.21704 0.22088 0.22321 Eigenvalues --- 0.22841 0.23003 0.23435 0.23591 0.24123 Eigenvalues --- 0.24333 0.24963 0.25602 0.26509 0.27196 Eigenvalues --- 0.28397 0.29245 0.30114 0.30285 0.32512 Eigenvalues --- 0.33859 0.34364 0.34788 0.35626 0.36896 Eigenvalues --- 0.37157 0.38481 0.38874 0.39938 0.41924 Eigenvalues --- 0.42459 0.43235 0.43633 0.44189 0.45376 Eigenvalues --- 0.45976 0.46270 0.46680 0.47053 0.47243 Eigenvalues --- 0.47805 0.48239 0.48870 0.49220 0.49430 Eigenvalues --- 0.50058 0.50529 0.51023 0.51936 0.52251 Eigenvalues --- 0.53612 0.54911 0.55683 0.56217 0.57219 Eigenvalues --- 0.58196 0.59418 0.60521 0.61414 0.62341 Eigenvalues --- 0.63123 0.63450 0.63679 0.65160 0.66998 Eigenvalues --- 0.71314 0.75339 1.34105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.47608307D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.01388 1.01388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013222 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 3.27785 0.00001 0.00003 -0.00000 0.00003 3.27788 R2 3.23832 0.00001 0.00003 -0.00000 0.00003 3.23835 R3 2.56659 0.00001 0.00001 0.00000 0.00001 2.56660 R4 2.53122 -0.00000 -0.00001 -0.00000 -0.00001 2.53121 R5 2.64682 0.00001 0.00001 -0.00000 0.00000 2.64683 R6 1.83136 0.00000 0.00001 -0.00000 0.00001 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 0.00000 2.54392 R9 2.71739 -0.00000 -0.00001 -0.00000 -0.00001 2.71738 R10 2.49114 -0.00000 -0.00002 -0.00000 -0.00002 2.49112 R11 2.56331 0.00000 0.00002 -0.00000 0.00002 2.56333 R12 2.48331 0.00001 0.00001 -0.00000 0.00001 2.48332 R13 2.45688 -0.00001 -0.00002 0.00000 -0.00002 2.45687 R14 2.60014 0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03509 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92363 0.00001 0.00002 -0.00000 0.00002 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 -0.00000 2.05484 R20 2.05565 -0.00000 -0.00001 0.00000 -0.00001 2.05564 R21 2.95114 0.00000 0.00001 -0.00000 0.00001 2.95115 R22 2.86659 0.00001 0.00003 -0.00000 0.00002 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 0.00000 2.88938 R24 2.83257 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69878 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64015 -0.00000 -0.00001 -0.00000 -0.00001 2.64014 R35 2.61005 0.00000 0.00001 -0.00000 0.00001 2.61006 R36 2.04337 0.00000 0.00001 -0.00000 0.00001 2.04337 R37 2.64151 0.00001 0.00002 -0.00000 0.00002 2.64153 R38 2.04156 0.00000 0.00001 -0.00000 0.00001 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61240 -0.00001 -0.00001 0.00000 -0.00001 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00001 -0.00000 0.00000 2.62798 R44 2.62572 0.00001 0.00001 0.00000 0.00001 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03739 -0.00000 -0.00001 -0.00000 -0.00001 2.03738 R47 2.61277 -0.00000 -0.00001 -0.00000 -0.00001 2.61276 R48 2.62202 0.00000 0.00000 -0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 0.00000 1.56068 A2 1.86473 0.00000 0.00001 0.00000 0.00001 1.86474 A3 1.91598 -0.00001 -0.00002 0.00000 -0.00001 1.91596 A4 2.11964 0.00001 0.00003 -0.00000 0.00003 2.11967 A5 2.24493 -0.00000 -0.00002 0.00000 -0.00002 2.24492 A6 1.78090 0.00001 0.00002 -0.00000 0.00002 1.78092 A7 1.78369 -0.00000 -0.00001 0.00000 -0.00001 1.78368 A8 1.95956 0.00000 0.00001 -0.00000 0.00001 1.95957 A9 2.01602 -0.00000 -0.00001 0.00000 -0.00001 2.01601 A10 2.11949 0.00000 0.00002 -0.00000 0.00002 2.11951 A11 2.14764 -0.00000 -0.00001 0.00000 -0.00001 2.14763 A12 1.92815 0.00000 0.00001 -0.00000 0.00001 1.92816 A13 2.13675 -0.00000 -0.00001 0.00000 -0.00001 2.13674 A14 2.21824 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 -0.00000 0.00000 -0.00000 1.97405 A16 1.88669 0.00000 0.00002 -0.00000 0.00002 1.88671 A17 1.87852 -0.00000 -0.00001 0.00000 -0.00001 1.87851 A18 1.92572 -0.00000 -0.00002 0.00000 -0.00002 1.92570 A19 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A20 1.90078 0.00000 0.00001 -0.00000 0.00001 1.90079 A21 1.92039 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A22 1.92716 0.00000 0.00002 -0.00000 0.00002 1.92719 A23 1.86251 0.00000 0.00001 -0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 -0.00000 0.00000 1.90328 A25 1.93791 0.00000 -0.00000 -0.00000 -0.00000 1.93791 A26 1.91252 -0.00000 -0.00003 0.00000 -0.00003 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 0.00000 1.93822 A28 1.91926 0.00000 0.00001 0.00000 0.00001 1.91927 A29 1.87950 -0.00000 -0.00000 -0.00000 -0.00000 1.87950 A30 1.91686 -0.00000 -0.00001 0.00000 -0.00001 1.91685 A31 1.91404 -0.00000 -0.00001 0.00000 -0.00001 1.91403 A32 1.89512 0.00000 0.00002 0.00000 0.00002 1.89514 A33 1.91374 -0.00000 -0.00001 -0.00000 -0.00001 1.91373 A34 1.93112 0.00000 0.00001 -0.00000 0.00001 1.93112 A35 1.92709 -0.00000 -0.00001 0.00000 -0.00001 1.92708 A36 1.90099 0.00000 0.00000 -0.00000 0.00000 1.90099 A37 1.89440 0.00000 0.00001 -0.00000 0.00001 1.89441 A38 1.89587 -0.00000 -0.00000 0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00001 0.00000 -0.00001 1.98504 A40 2.14214 0.00000 0.00002 -0.00000 0.00002 2.14216 A41 2.15599 -0.00000 -0.00002 0.00000 -0.00002 2.15597 A42 1.92918 -0.00000 -0.00001 0.00000 -0.00001 1.92917 A43 2.11096 0.00000 0.00003 -0.00000 0.00003 2.11098 A44 2.24271 0.00000 -0.00001 0.00000 -0.00001 2.24270 A45 1.99027 0.00000 0.00001 -0.00000 0.00001 1.99028 A46 2.08532 0.00000 0.00001 -0.00000 0.00001 2.08533 A47 2.20754 -0.00000 -0.00002 0.00000 -0.00002 2.20752 A48 2.11674 -0.00000 -0.00001 0.00000 -0.00001 2.11673 A49 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A50 2.07505 0.00000 0.00001 0.00000 0.00001 2.07506 A51 2.10859 -0.00000 -0.00001 0.00000 -0.00001 2.10858 A52 2.09497 0.00000 -0.00001 0.00000 -0.00001 2.09496 A53 2.07945 0.00000 0.00002 -0.00000 0.00002 2.07946 A54 2.09218 -0.00000 -0.00001 0.00000 -0.00001 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0.00006 0.00000 0.00002 -0.00000 0.00001 0.00007 D98 -3.13377 -0.00000 -0.00001 0.00000 -0.00001 -3.13378 D99 3.13923 0.00000 0.00003 -0.00000 0.00003 3.13925 D100 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13450 0.00000 0.00007 -0.00000 0.00006 3.13457 D102 -0.01707 0.00000 0.00001 -0.00000 0.00001 -0.01706 D103 -0.00504 0.00000 0.00008 -0.00000 0.00008 -0.00496 D104 3.12657 0.00000 0.00003 0.00000 0.00003 3.12660 D105 0.03262 -0.00000 -0.00004 0.00000 -0.00003 0.03258 D106 -3.13454 -0.00000 -0.00008 0.00000 -0.00008 -3.13462 D107 -3.11107 -0.00000 -0.00005 -0.00000 -0.00005 -3.11112 D108 0.00495 -0.00000 -0.00009 0.00000 -0.00009 0.00486 D109 -3.13941 -0.00000 -0.00006 0.00000 -0.00006 -3.13947 D110 -0.00045 -0.00000 -0.00002 0.00000 -0.00002 -0.00047 D111 0.01227 -0.00000 -0.00000 -0.00000 -0.00000 0.01227 D112 -3.13195 0.00000 0.00004 -0.00000 0.00003 -3.13192 D113 -3.13798 0.00000 0.00001 -0.00000 0.00001 -3.13798 D114 -0.00493 0.00000 -0.00000 0.00000 -0.00000 -0.00493 D115 0.00624 -0.00000 -0.00003 0.00000 -0.00003 0.00621 D116 3.13929 -0.00000 -0.00004 0.00000 -0.00004 3.13925 D117 -0.00629 0.00000 0.00002 -0.00000 0.00002 -0.00627 D118 3.12993 -0.00000 0.00001 0.00000 0.00001 3.12993 D119 -3.13919 0.00000 0.00003 -0.00000 0.00003 -3.13917 D120 -0.00298 0.00000 0.00002 -0.00000 0.00001 -0.00296 D121 3.11709 -0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00077 0.00000 0.00004 -0.00000 0.00004 0.00082 D123 -0.01927 -0.00000 0.00001 0.00000 0.00001 -0.01925 D124 -3.13558 0.00000 0.00006 -0.00000 0.00006 -3.13552 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000687 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-4.097207D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064255 6.675676 2 9 0 -1.752086 11.004199 3.035855 3 9 0 2.296314 9.258794 -0.100034 4 8 0 1.182300 8.323104 4.443764 5 7 0 1.088872 11.261547 5.002158 6 7 0 2.345383 11.047026 5.440342 7 7 0 2.230176 12.965972 4.247762 8 7 0 -0.469176 7.321267 6.504810 9 7 0 3.560771 4.031866 12.060184 10 6 0 2.985820 12.095762 4.963099 11 6 0 1.043365 12.403344 4.290512 12 6 0 0.041208 10.303142 5.229384 13 6 0 0.060703 9.131442 4.219257 14 6 0 -1.251239 8.299382 4.378402 15 6 0 -1.236363 7.070974 3.468121 16 6 0 -1.416648 7.872524 5.805722 17 6 0 -2.172765 7.350926 8.051041 18 6 0 -0.872586 7.022497 7.785897 19 6 0 2.813048 4.542576 11.337330 20 6 0 0.073906 6.393684 8.712180 21 6 0 -0.174359 6.353321 10.086974 22 6 0 0.717542 5.746437 10.949453 23 6 0 1.888252 5.170113 10.448215 24 6 0 2.150196 5.213588 9.076946 25 6 0 1.249503 5.820103 8.221398 26 6 0 0.169080 9.642183 2.794993 27 6 0 1.207093 9.217001 1.972979 28 6 0 1.289287 9.684023 0.674067 29 6 0 0.369476 10.570378 0.144972 30 6 0 -0.666695 11.007047 0.957912 31 6 0 -0.744667 10.537905 2.253329 32 1 0 4.037238 12.242224 5.144323 33 1 0 0.133756 12.770099 3.844101 34 1 0 1.064422 7.914939 5.314797 35 1 0 -2.087818 8.945203 4.109634 36 1 0 -2.732577 7.191856 8.956070 37 1 0 -1.064057 6.817173 10.490091 38 1 0 0.522158 5.721148 12.011691 39 1 0 3.056751 4.769686 8.691769 40 1 0 1.444446 5.849695 7.159627 41 1 0 1.945716 8.532844 2.358649 42 1 0 0.472460 10.911542 -0.874150 43 1 0 -1.409208 11.707138 0.604465 44 1 0 -0.910993 10.826161 5.183064 45 1 0 0.174139 9.901051 6.231359 46 1 0 -0.369852 6.454994 3.699074 47 1 0 -2.138619 6.477995 3.608780 48 1 0 -1.178035 7.372881 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818794 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664165 4.216764 4.771022 0.000000 5 N 5.382781 3.464624 5.612603 2.992488 0.000000 6 N 6.163560 4.751068 5.822023 3.125009 1.347904 7 N 7.502774 4.601705 5.714095 4.763685 2.185579 8 N 2.552343 5.219530 7.417945 2.824705 4.495696 9 N 9.330554 12.580874 13.296260 9.059895 10.401649 10 C 7.340825 5.230061 5.844581 4.213710 2.072644 11 C 6.332951 3.368430 5.543913 4.085480 1.346184 12 C 3.972972 2.918725 5.880379 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749582 3.990373 5.477051 2.893033 5.031987 16 C 1.734580 4.194290 7.112368 2.968582 4.290550 17 C 1.713660 6.218960 9.489608 5.021358 5.935227 18 C 2.539399 6.260221 8.788109 4.133278 5.437469 19 C 8.174917 11.467672 12.382367 8.029506 9.394240 20 C 3.976433 7.537358 9.529065 4.813582 6.204072 21 C 4.692614 8.592913 10.877552 6.129142 7.179261 22 C 6.063022 9.816728 11.701296 7.012788 8.119399 23 C 6.751544 10.110969 11.320309 6.818588 8.210001 24 C 6.280714 9.233296 10.030055 5.663239 7.369404 25 C 4.968435 7.923020 9.064582 4.532113 6.324447 26 C 5.196106 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342121 2.627632 3.656511 28 C 7.498999 4.070732 1.339461 4.009260 4.610979 29 C 7.723531 3.611985 2.343712 4.918388 4.958579 30 C 6.809027 2.344339 3.599315 4.772159 4.416187 31 C 5.508460 1.358186 4.052408 3.662861 3.382541 32 H 8.245914 6.284475 6.279726 4.899077 3.110435 33 H 6.276688 2.707041 5.706324 4.608124 2.128161 34 H 4.198879 4.761283 5.713484 0.969119 3.361269 35 H 2.833448 2.346312 6.086071 3.345492 4.031551 36 H 2.447653 7.109449 10.562907 6.080039 6.840999 37 H 4.415205 8.577308 11.375604 6.623595 7.382748 38 H 6.760813 10.660602 12.741917 8.029911 8.952694 39 H 7.103609 9.694505 9.900816 5.846870 7.722049 40 H 4.904706 7.334318 8.065378 3.682714 5.836887 41 H 6.510432 4.498883 2.587478 2.230359 3.894631 42 H 8.747236 4.499481 2.580169 5.956853 5.918907 43 H 7.236545 2.554084 4.496844 5.736533 5.077269 44 H 3.719150 2.312930 6.376095 3.345704 2.054689 45 H 3.612799 3.890826 6.708403 2.588784 2.049054 46 H 4.228101 4.800592 5.422450 2.540388 5.189302 47 H 3.536865 4.578665 6.415355 3.889747 5.936378 48 H 4.640892 3.726993 4.690212 3.248676 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651576 0.000000 9 N 9.721725 11.942473 7.610704 0.000000 10 C 1.318245 1.356455 6.091772 10.757584 0.000000 11 C 2.203850 1.314115 5.746164 11.695588 2.078488 12 C 2.430450 3.584108 3.283106 9.918470 3.457620 13 C 3.221843 4.405797 2.963319 9.986806 4.230462 14 C 4.648974 5.823606 2.467781 10.018828 5.719008 15 C 5.703293 6.883003 3.142086 10.299137 6.731292 16 C 4.935974 6.455214 1.300119 8.868125 6.158529 17 C 6.394573 8.085763 2.300854 7.743566 7.658973 18 C 5.661606 7.580926 1.375931 6.846025 6.970905 19 C 8.792101 11.025213 6.468954 1.158634 9.884902 20 C 6.125204 8.232588 2.455164 5.380106 7.419472 21 C 7.069027 9.143595 3.722329 4.820156 8.319643 22 C 7.816419 9.966063 4.862432 3.501061 9.016399 23 C 7.734718 9.966842 5.073005 2.586768 8.902571 24 C 6.876917 9.133831 4.233119 3.505125 8.061410 25 C 6.021291 8.234983 2.855525 4.824523 7.281155 26 C 3.702397 4.172077 4.422303 11.350021 4.319115 27 C 4.082561 4.502902 5.190489 11.583485 4.515746 28 C 5.068579 4.942445 6.532409 12.913178 5.204854 29 C 5.672067 5.102349 7.190800 13.960973 5.690905 30 C 5.400592 4.801288 6.662737 13.776250 5.528805 31 C 4.468183 4.327004 5.338328 12.531549 4.866858 32 H 2.092486 2.143154 6.809883 10.745516 1.076928 33 H 3.226183 2.143894 6.093659 12.474180 3.137061 34 H 3.386236 5.292493 2.029902 8.173754 4.614623 35 H 5.083474 5.901757 3.315726 10.920562 6.032928 36 H 7.280683 8.951955 3.338923 7.695926 8.525971 37 H 7.417271 9.360896 4.060845 5.622469 8.649431 38 H 8.652846 10.755622 5.819696 3.476951 9.817739 39 H 7.105127 9.360104 4.870885 3.484915 8.220670 40 H 5.547961 7.729019 2.501251 5.639041 6.798083 41 H 3.997209 4.827245 4.948765 10.816052 4.534244 42 H 6.587792 5.791738 8.259891 14.972127 6.464737 43 H 6.157792 5.301263 7.411719 14.657557 6.202015 44 H 3.273982 3.914144 3.771803 10.651474 4.104318 45 H 2.579393 4.189951 2.672811 8.938222 3.785604 46 H 5.611708 7.032357 2.938102 9.551414 6.684053 47 H 6.658599 7.847836 3.447483 10.482978 7.723560 48 H 5.917149 6.798897 4.142324 11.246170 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896298 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506853 1.498936 2.477774 17 C 7.071916 4.645321 4.779245 3.903468 4.685978 18 C 6.696424 4.258334 4.247305 3.658529 4.333344 19 C 10.704256 8.841618 8.905058 8.891496 9.204074 20 C 7.523763 5.235915 5.261355 4.916231 5.447540 21 C 8.466676 6.264482 6.496407 6.126550 6.741817 22 C 9.421362 7.344398 7.562092 7.319313 7.844901 23 C 9.536811 7.549553 7.604734 7.516074 7.880242 24 C 8.707905 6.719756 6.581238 6.570251 6.810109 25 C 7.670295 5.523564 5.328728 5.212404 5.507981 26 C 3.259595 2.525762 1.516947 2.515473 3.006574 27 C 3.943418 3.625350 2.523350 3.559702 3.579295 28 C 4.531430 4.763603 3.792511 4.700383 4.584066 29 C 4.582509 5.102001 4.331937 5.070115 5.086046 30 C 3.997520 4.386579 3.831889 4.401464 4.703014 31 C 3.290446 3.087007 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132791 6.640830 7.573793 33 H 1.077581 2.830804 3.658675 4.710733 5.873552 34 H 4.603844 2.599572 1.920297 2.527236 3.068567 35 H 4.668593 2.762352 2.159361 1.090497 2.156212 36 H 7.948885 5.591259 5.831106 4.937208 5.689539 37 H 8.607051 6.406921 6.778221 6.291640 7.028668 38 H 10.224481 8.199126 8.518513 8.249808 8.826495 39 H 9.038668 7.190323 6.928534 7.044337 7.142357 40 H 7.165403 5.052534 4.618483 4.582892 4.722868 41 H 4.418948 3.873270 2.715411 3.788724 3.673366 42 H 5.406027 6.148922 5.411201 6.114230 6.043620 43 H 4.481825 5.046264 4.675635 5.087273 5.452009 44 H 2.665271 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142462 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235993 2.801832 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687405 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193556 5.732097 10.294079 6.750919 27 C 4.835447 7.200592 6.552170 10.588693 7.394056 28 C 6.077622 8.476373 7.895286 11.935723 8.770105 29 C 6.520180 8.906952 8.515510 12.945050 9.535680 30 C 5.821419 8.120834 7.908249 12.713391 9.053192 31 C 4.491693 6.768291 6.556200 11.450780 7.717602 32 H 7.019729 8.422466 7.637397 9.956733 7.914735 33 H 5.498905 7.237805 7.041691 11.446362 8.022497 34 H 2.529528 4.276041 3.264168 7.120493 3.851955 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731866 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663075 3.397058 39 H 6.161832 5.866956 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586374 2.141197 41 H 4.860435 7.124756 6.299127 9.863631 6.960391 42 H 7.577931 9.966656 9.588025 13.970050 10.605074 43 H 6.461995 8.660894 8.591087 13.577657 9.806501 44 H 3.060615 4.679169 4.609129 9.551278 5.750786 45 H 2.612794 3.914376 3.434865 7.857991 4.297225 46 H 2.746476 4.795081 4.156551 8.493006 5.033081 47 H 2.700464 4.527346 4.398594 9.380583 5.563009 48 H 3.426835 5.714414 5.382093 10.168006 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006718 9.053886 9.029217 7.937266 6.724692 27 C 8.714699 9.636470 9.416523 8.208721 7.112205 28 C 10.091513 11.018848 10.782769 9.556899 8.479013 29 C 10.813081 11.837583 11.731426 10.566282 9.411069 30 C 10.258622 11.376336 11.430809 10.364253 9.128769 31 C 8.899549 10.035875 10.144043 9.126353 7.864618 32 H 8.766214 9.322830 9.097480 8.272132 7.647450 33 H 8.957870 10.007930 10.220194 9.410077 8.289033 34 H 5.171741 6.047485 5.879179 4.757096 3.587607 35 H 6.790270 8.055139 8.380814 7.520631 6.149030 36 H 2.920027 4.238647 5.259848 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304941 9.114515 8.760842 7.496318 6.497346 42 H 11.888733 12.904881 12.773582 11.589037 10.452537 43 H 10.959296 12.127315 12.268062 11.252487 9.987171 44 H 6.678118 7.855378 8.218787 7.485597 6.241781 45 H 5.251057 6.310033 6.565198 5.828762 4.665919 46 H 6.391699 7.365627 7.231933 6.067391 4.845288 47 H 6.770588 7.910645 8.043887 7.063533 5.760941 48 H 7.795469 8.883880 8.868128 7.746127 6.474170 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219407 5.217195 5.837707 6.421920 6.417062 33 H 3.299354 4.156640 4.572553 4.310209 3.475509 34 H 3.183460 3.589355 4.971578 5.853323 5.616079 35 H 2.703266 3.936446 4.873788 4.939437 4.025436 36 H 7.237581 8.269569 9.538231 9.933408 9.099125 37 H 8.289502 9.135562 10.493397 11.097885 10.419951 38 H 10.022310 10.652036 12.034724 12.820194 12.310163 39 H 8.176297 8.266922 9.568604 10.673201 10.610432 40 H 5.921110 6.188409 7.535823 8.523250 8.337653 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875978 4.168973 5.145558 5.204556 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356484 3.618680 4.725467 5.487680 5.321961 47 H 3.999977 4.622963 5.535494 5.919131 5.450319 48 H 2.664986 3.048435 3.806707 4.220469 3.951936 31 32 33 34 35 31 C 0.000000 32 H 5.842017 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252817 5.157680 0.000000 35 H 2.790451 7.032584 4.431222 3.528523 0.000000 36 H 7.750778 9.266392 8.091037 5.310266 5.194024 37 H 9.043788 9.166876 9.002293 5.702560 6.803443 38 H 10.955894 10.101532 10.795744 7.067896 8.924629 39 H 9.443338 8.329739 9.800531 5.026523 8.055898 40 H 7.130448 7.186685 7.784768 2.795183 5.600135 41 H 3.357011 5.088609 4.841911 3.145997 4.416490 42 H 3.376704 7.120420 5.082406 6.901674 5.937980 43 H 2.127786 7.110584 3.742441 6.533516 4.513867 44 H 2.948577 5.147011 2.581321 3.520630 2.464786 45 H 4.132131 4.646103 3.732569 2.361638 3.245275 46 H 4.347507 7.416415 6.336814 2.607516 3.053048 47 H 4.501469 8.586352 6.694001 3.903175 2.518046 48 H 3.199107 7.636111 5.733036 3.698600 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198210 8.838700 10.154475 7.450112 5.522677 42 H 10.988246 12.176646 13.891996 11.657948 9.545083 43 H 9.585842 11.034332 13.026398 11.553247 9.242463 44 H 5.546342 6.652815 8.645532 8.045800 5.849795 45 H 4.817964 5.401873 7.141774 6.379183 4.346130 46 H 5.810459 6.836008 8.392485 6.285609 3.953921 47 H 5.427329 6.972960 8.846551 7.466390 5.083467 48 H 6.717025 8.086100 9.876453 7.999752 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213781 4.689126 0.000000 45 H 4.473071 7.183199 6.118077 1.769820 0.000000 46 H 3.387633 6.440860 6.184001 4.647812 4.310881 47 H 4.739940 6.824275 6.074692 4.784558 4.893270 48 H 3.332806 5.111114 4.706338 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117229772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719203917 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000091 0.000003 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000460 -0.000001645 -0.000001650 2 9 0.000000104 -0.000000583 -0.000000678 3 9 0.000002407 0.000001702 0.000001088 4 8 0.000000604 0.000000513 0.000000454 5 7 -0.000000879 0.000000356 0.000000933 6 7 -0.000001099 0.000000930 0.000001247 7 7 -0.000001207 0.000001034 0.000001700 8 7 0.000000094 -0.000000518 -0.000000471 9 7 -0.000001285 0.000000507 0.000000918 10 6 -0.000001416 0.000001322 0.000001819 11 6 -0.000001181 0.000000534 0.000000881 12 6 -0.000000742 -0.000000144 0.000000126 13 6 0.000000379 0.000000000 0.000000090 14 6 0.000000651 -0.000000606 -0.000000842 15 6 0.000001693 -0.000000463 -0.000000968 16 6 0.000000108 -0.000000738 -0.000001048 17 6 -0.000000758 -0.000001413 -0.000001383 18 6 -0.000000412 -0.000000989 -0.000000949 19 6 -0.000001129 0.000000223 0.000000590 20 6 -0.000000613 -0.000000663 -0.000000488 21 6 -0.000001365 -0.000000895 -0.000000614 22 6 -0.000001423 -0.000000695 -0.000000183 23 6 -0.000000799 -0.000000092 0.000000220 24 6 -0.000000321 0.000000320 0.000000383 25 6 -0.000000049 -0.000000014 0.000000047 26 6 0.000000687 0.000000366 0.000000156 27 6 0.000001454 0.000000896 0.000000543 28 6 0.000001922 0.000001176 0.000000536 29 6 0.000001568 0.000000880 0.000000350 30 6 0.000001186 0.000000144 -0.000000141 31 6 0.000000616 0.000000037 -0.000000273 32 1 -0.000001623 0.000001697 0.000002370 33 1 -0.000001217 0.000000184 0.000000502 34 1 0.000000304 0.000000418 0.000000201 35 1 0.000000392 -0.000000843 -0.000001121 36 1 -0.000001126 -0.000001915 -0.000001738 37 1 -0.000001710 -0.000001386 -0.000000926 38 1 -0.000001982 -0.000000908 -0.000000314 39 1 0.000000075 0.000000766 0.000000813 40 1 0.000000346 0.000000258 0.000000251 41 1 0.000001567 0.000001162 0.000000845 42 1 0.000002044 0.000000998 0.000000446 43 1 0.000000932 -0.000000054 -0.000000394 44 1 -0.000000952 -0.000000527 -0.000000250 45 1 -0.000000996 -0.000000184 0.000000088 46 1 0.000001797 -0.000000064 -0.000000670 47 1 0.000001806 -0.000000862 -0.000001529 48 1 0.000002010 -0.000000223 -0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000045 Search for a local minimum. Step number 201 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 120 122 123 124 125 126 127 128 129 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 153 154 155 156 157 158 159 160 161 162 163 166 168 169 171 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 196 197 198 199 200 201 DE= -4.08D-09 DEPred=-4.10D-09 R= 9.96D-01 Trust test= 9.96D-01 RLast= 6.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00144 0.00202 0.00307 0.00365 0.00468 Eigenvalues --- 0.00715 0.00751 0.00968 0.01018 0.01368 Eigenvalues --- 0.01445 0.01532 0.01723 0.01815 0.01924 Eigenvalues --- 0.02011 0.02031 0.02094 0.02116 0.02158 Eigenvalues --- 0.02173 0.02212 0.02219 0.02258 0.02283 Eigenvalues --- 0.02319 0.02340 0.02457 0.02653 0.02792 Eigenvalues --- 0.02869 0.03126 0.03225 0.03722 0.04104 Eigenvalues --- 0.04335 0.04817 0.05237 0.05371 0.05481 Eigenvalues --- 0.05517 0.05611 0.06096 0.06288 0.06989 Eigenvalues --- 0.07642 0.08037 0.08487 0.08816 0.11237 Eigenvalues --- 0.12134 0.12265 0.13017 0.13482 0.13539 Eigenvalues --- 0.13863 0.14285 0.14737 0.14937 0.15217 Eigenvalues --- 0.15360 0.15526 0.15935 0.16210 0.16457 Eigenvalues --- 0.16686 0.17231 0.18598 0.19629 0.20122 Eigenvalues --- 0.20662 0.21116 0.21334 0.22056 0.22118 Eigenvalues --- 0.22323 0.22670 0.22917 0.23505 0.23707 Eigenvalues --- 0.24576 0.24950 0.25221 0.26014 0.26864 Eigenvalues --- 0.28505 0.28855 0.29850 0.30399 0.32234 Eigenvalues --- 0.32406 0.33307 0.33889 0.35023 0.35983 Eigenvalues --- 0.36950 0.38079 0.38265 0.39245 0.41218 Eigenvalues --- 0.41612 0.42773 0.43503 0.43819 0.44242 Eigenvalues --- 0.44777 0.45802 0.46442 0.46854 0.46922 Eigenvalues --- 0.47452 0.47985 0.48330 0.48778 0.49378 Eigenvalues --- 0.49832 0.50117 0.50301 0.50986 0.52088 Eigenvalues --- 0.52910 0.54655 0.55834 0.56622 0.57918 Eigenvalues --- 0.58628 0.59039 0.60283 0.61850 0.62166 Eigenvalues --- 0.62910 0.64478 0.65492 0.68649 0.70836 Eigenvalues --- 0.75140 0.76657 1.32410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.68873307D-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: 0.97705 0.02295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 0.00000 2.48332 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.549294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064252 6.675674 2 9 0 -1.752083 11.004202 3.035861 3 9 0 2.296307 9.258792 -0.100039 4 8 0 1.182299 8.323099 4.443761 5 7 0 1.088877 11.261544 5.002156 6 7 0 2.345391 11.047019 5.440330 7 7 0 2.230178 12.965972 4.247760 8 7 0 -0.469176 7.321266 6.504809 9 7 0 3.560768 4.031876 12.060194 10 6 0 2.985826 12.095757 4.963087 11 6 0 1.043367 12.403344 4.290515 12 6 0 0.041214 10.303139 5.229384 13 6 0 0.060704 9.131440 4.219257 14 6 0 -1.251240 8.299383 4.378402 15 6 0 -1.236365 7.070976 3.468119 16 6 0 -1.416647 7.872522 5.805721 17 6 0 -2.172767 7.350923 8.051039 18 6 0 -0.872587 7.022495 7.785896 19 6 0 2.813046 4.542582 11.337336 20 6 0 0.073905 6.393683 8.712180 21 6 0 -0.174367 6.353309 10.086972 22 6 0 0.717534 5.746427 10.949453 23 6 0 1.888252 5.170117 10.448219 24 6 0 2.150203 5.213603 9.076952 25 6 0 1.249510 5.820116 8.221403 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207090 9.216999 1.972976 28 6 0 1.289282 9.684022 0.674065 29 6 0 0.369473 10.570381 0.144973 30 6 0 -0.666696 11.007052 0.957917 31 6 0 -0.744666 10.537908 2.253333 32 1 0 4.037245 12.242217 5.144306 33 1 0 0.133755 12.770103 3.844113 34 1 0 1.064423 7.914934 5.314794 35 1 0 -2.087817 8.945205 4.109635 36 1 0 -2.732579 7.191853 8.956067 37 1 0 -1.064072 6.817150 10.490088 38 1 0 0.522143 5.721129 12.011689 39 1 0 3.056764 4.769711 8.691778 40 1 0 1.444460 5.849716 7.159633 41 1 0 1.945712 8.532839 2.358644 42 1 0 0.472455 10.911545 -0.874148 43 1 0 -1.409207 11.707145 0.604472 44 1 0 -0.910987 10.826160 5.183069 45 1 0 0.174147 9.901047 6.231359 46 1 0 -0.369856 6.454994 3.699072 47 1 0 -2.138623 6.477997 3.608777 48 1 0 -1.178036 7.372883 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818793 0.000000 3 F 8.625010 5.410156 0.000000 4 O 4.664166 4.216763 4.771022 0.000000 5 N 5.382786 3.464620 5.612602 2.992489 0.000000 6 N 6.163567 4.751062 5.822015 3.125007 1.347904 7 N 7.502777 4.601699 5.714098 4.763689 2.185578 8 N 2.552343 5.219528 7.417946 2.824705 4.495697 9 N 9.330554 12.580870 13.296269 9.059898 10.401646 10 C 7.340831 5.230055 5.844575 4.213711 2.072644 11 C 6.332953 3.368425 5.543918 4.085484 1.346184 12 C 3.972976 2.918723 5.880379 2.416575 1.437975 13 C 3.996032 2.862491 4.865229 1.400641 2.491468 14 C 2.840364 3.060933 5.793270 2.434532 3.826175 15 C 3.749579 3.990374 5.477048 2.893031 5.031986 16 C 1.734580 4.194289 7.112368 2.968582 4.290553 17 C 1.713660 6.218957 9.489607 5.021359 5.935231 18 C 2.539399 6.260218 8.788110 4.133278 5.437470 19 C 8.174918 11.467668 12.382374 8.029509 9.394238 20 C 3.976434 7.537355 9.529067 4.813583 6.204073 21 C 4.692614 8.592913 10.877557 6.129147 7.179270 22 C 6.063022 9.816727 11.701303 7.012793 8.119406 23 C 6.751545 10.110966 11.320314 6.818591 8.209999 24 C 6.280716 9.233290 10.030058 5.663238 7.369394 25 C 4.968437 7.923014 9.064583 4.532110 6.324436 26 C 5.196105 2.367273 3.612934 2.342014 2.887893 27 C 6.352437 3.616700 2.342122 2.627632 3.656511 28 C 7.498997 4.070732 1.339461 4.009260 4.610977 29 C 7.723529 3.611985 2.343712 4.918388 4.958576 30 C 6.809025 2.344340 3.599315 4.772159 4.416183 31 C 5.508459 1.358186 4.052408 3.662861 3.382537 32 H 8.245922 6.284468 6.279717 4.899078 3.110434 33 H 6.276687 2.707039 5.706337 4.608131 2.128162 34 H 4.198880 4.761283 5.713484 0.969119 3.361270 35 H 2.833447 2.346311 6.086069 3.345492 4.031551 36 H 2.447652 7.109446 10.562906 6.080041 6.841003 37 H 4.415204 8.577311 11.375612 6.623604 7.382765 38 H 6.760812 10.660602 12.741926 8.029918 8.952706 39 H 7.103611 9.694497 9.900817 5.846865 7.722033 40 H 4.904709 7.334310 8.065375 3.682705 5.836868 41 H 6.510431 4.498883 2.587478 2.230360 3.894632 42 H 8.747234 4.499481 2.580169 5.956853 5.918904 43 H 7.236543 2.554084 4.496844 5.736533 5.077264 44 H 3.719152 2.312929 6.376096 3.345704 2.054688 45 H 3.612806 3.890825 6.708402 2.588783 2.049054 46 H 4.228099 4.800593 5.422448 2.540387 5.189302 47 H 3.536862 4.578665 6.415351 3.889746 5.936377 48 H 4.640890 3.726994 4.690207 3.248673 5.187284 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789169 6.651578 0.000000 9 N 9.721727 11.942473 7.610705 0.000000 10 C 1.318245 1.356455 6.091774 10.757586 0.000000 11 C 2.203851 1.314115 5.746164 11.695584 2.078488 12 C 2.430450 3.584107 3.283104 9.918465 3.457620 13 C 3.221841 4.405798 2.963318 9.986806 4.230461 14 C 4.648973 5.823606 2.467781 10.018830 5.719007 15 C 5.703290 6.883004 3.142087 10.299144 6.731290 16 C 4.935978 6.455215 1.300119 8.868126 6.158532 17 C 6.394582 8.085766 2.300854 7.743566 7.658980 18 C 5.661612 7.580928 1.375931 6.846025 6.970910 19 C 8.792104 11.025212 6.468955 1.158634 9.884905 20 C 6.125209 8.232590 2.455165 5.380106 7.419476 21 C 7.069044 9.143606 3.722330 4.820155 8.319659 22 C 7.816433 9.966072 4.862433 3.501059 9.016414 23 C 7.734721 9.966843 5.073006 2.586768 8.902575 24 C 6.876908 9.133822 4.233120 3.505126 8.061402 25 C 6.021282 8.234974 2.855526 4.824524 7.281146 26 C 3.702391 4.172077 4.422302 11.350023 4.319110 27 C 4.082554 4.502904 5.190489 11.583491 4.515741 28 C 5.068570 4.942446 6.532409 12.913184 5.204848 29 C 5.672057 5.102346 7.190799 13.960977 5.690896 30 C 5.400582 4.801283 6.662736 13.776251 5.528796 31 C 4.468175 4.327000 5.338327 12.531550 4.866850 32 H 2.092486 2.143154 6.809887 10.745522 1.076928 33 H 3.226184 2.143895 6.093657 12.474174 3.137062 34 H 3.386236 5.292497 2.029903 8.173757 4.614625 35 H 5.083473 5.901755 3.315726 10.920563 6.032927 36 H 7.280693 8.951958 3.338923 7.695926 8.525979 37 H 7.417296 9.360915 4.060847 5.622466 8.649457 38 H 8.652867 10.755636 5.819697 3.476949 9.817760 39 H 7.105108 9.360087 4.870885 3.484917 8.220652 40 H 5.547940 7.729000 2.501251 5.639042 6.798062 41 H 3.997204 4.827251 4.948766 10.816060 4.534242 42 H 6.587782 5.791736 8.259890 14.972132 6.464728 43 H 6.157783 5.301256 7.411719 14.657557 6.202005 44 H 3.273982 3.914142 3.771800 10.651466 4.104317 45 H 2.579395 4.189951 2.672810 8.938215 3.785605 46 H 5.611705 7.032358 2.938104 9.551422 6.684051 47 H 6.658597 7.847836 3.447485 10.482986 7.723558 48 H 5.917143 6.798895 4.142325 11.246177 6.789012 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417024 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857274 3.896299 2.547962 1.528993 0.000000 16 C 5.373627 2.892304 2.506853 1.498936 2.477774 17 C 7.071917 4.645323 4.779246 3.903467 4.685976 18 C 6.696424 4.258334 4.247304 3.658529 4.333345 19 C 10.704253 8.841614 8.905058 8.891498 9.204079 20 C 7.523763 5.235913 5.261355 4.916232 5.447542 21 C 8.466683 6.264486 6.496411 6.126551 6.741817 22 C 9.421367 7.344400 7.562095 7.319314 7.844903 23 C 9.536809 7.549550 7.604735 7.516076 7.880247 24 C 8.707895 6.719746 6.581235 6.570253 6.810116 25 C 7.670285 5.523554 5.328724 5.212405 5.507988 26 C 3.259597 2.525761 1.516947 2.515472 3.006573 27 C 3.943423 3.625349 2.523350 3.559701 3.579293 28 C 4.531434 4.763603 3.792510 4.700382 4.584064 29 C 4.582510 5.102000 4.331937 5.070115 5.086045 30 C 3.997519 4.386578 3.831888 4.401464 4.703014 31 C 3.290444 3.087006 2.547867 3.127864 3.706358 32 H 3.117408 4.442468 5.132789 6.640830 7.573791 33 H 1.077581 2.830804 3.658680 4.710734 5.873556 34 H 4.603847 2.599572 1.920297 2.527236 3.068566 35 H 4.668592 2.762353 2.159361 1.090497 2.156212 36 H 7.948886 5.591261 5.831106 4.937207 5.689538 37 H 8.607065 6.406932 6.778229 6.291642 7.028667 38 H 10.224490 8.199132 8.518518 8.249809 8.826496 39 H 9.038652 7.190308 6.928528 7.044338 7.142366 40 H 7.165386 5.052518 4.618475 4.582893 4.722878 41 H 4.418955 3.873271 2.715412 3.788723 3.673363 42 H 5.406029 6.148922 5.411200 6.114229 6.043619 43 H 4.481821 5.046263 4.675635 5.087272 5.452010 44 H 2.665269 1.087374 2.178346 2.673549 4.141055 45 H 3.283886 1.087797 2.157248 2.833815 4.199327 46 H 6.142464 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235993 2.801831 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496052 3.710361 1.397613 22 C 5.960955 4.396481 3.763632 2.447625 2.416316 23 C 6.306991 5.195600 4.259284 1.428136 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142015 3.752915 2.477635 3.712920 1.397101 26 C 3.835454 6.193556 5.732097 10.294080 6.750919 27 C 4.835447 7.200591 6.552170 10.588697 7.394058 28 C 6.077621 8.476372 7.895286 11.935728 8.770106 29 C 6.520179 8.906951 8.515510 12.945053 9.535681 30 C 5.821419 8.120832 7.908248 12.713391 9.053191 31 C 4.491693 6.768289 6.556199 11.450780 7.717601 32 H 7.019733 8.422476 7.637404 9.956740 7.914742 33 H 5.498905 7.237802 7.041688 11.446357 8.022493 34 H 2.529529 4.276043 3.264169 7.120496 3.851956 35 H 2.116087 4.252484 4.323019 9.779632 5.689177 36 H 3.481331 1.075997 2.203986 6.591133 2.927953 37 H 4.814708 2.731863 2.718729 4.574225 2.152968 38 H 6.848462 5.060189 4.636394 2.663074 3.397058 39 H 6.161832 5.866958 4.619032 2.666451 3.396344 40 H 3.756429 4.016535 2.671389 4.586374 2.141197 41 H 4.860434 7.124756 6.299127 9.863637 6.960393 42 H 7.577930 9.966654 9.588024 13.970054 10.605075 43 H 6.461995 8.660892 8.591085 13.577656 9.806499 44 H 3.060615 4.679168 4.609127 9.551271 5.750782 45 H 2.612797 3.914380 3.434865 7.857986 4.297223 46 H 2.746476 4.795080 4.156552 8.493012 5.033085 47 H 2.700464 4.527345 4.398595 9.380590 5.563013 48 H 3.426835 5.714413 5.382093 10.168011 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778974 2.417168 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006722 9.053889 9.029218 7.937264 6.724689 27 C 8.714704 9.636475 9.416527 8.208721 7.112204 28 C 10.091518 11.018854 10.782773 9.556900 8.479013 29 C 10.813085 11.837587 11.731429 10.566282 9.411068 30 C 10.258624 11.376338 11.430810 10.364251 9.128767 31 C 8.899551 10.035876 10.144042 9.126350 7.864614 32 H 8.766234 9.322848 9.097487 8.272125 7.647442 33 H 8.957872 10.007931 10.220189 9.410067 8.289023 34 H 5.171747 6.047490 5.879181 4.757094 3.587603 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920025 4.238646 5.259849 5.269691 4.275328 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142268 1.080354 2.148094 3.394237 3.860717 39 H 3.859347 3.394565 2.147285 1.080395 2.142608 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304947 9.114522 8.760846 7.496320 6.497346 42 H 11.888737 12.904885 12.773585 11.589037 10.452536 43 H 10.959297 12.127317 12.268061 11.252484 9.987168 44 H 6.678119 7.855377 8.218781 7.485586 6.241771 45 H 5.251063 6.310035 6.565193 5.828750 4.665906 46 H 6.391700 7.365630 7.231939 6.067400 4.845296 47 H 6.770587 7.910647 8.043894 7.063544 5.760952 48 H 7.795470 8.883882 8.868133 7.746134 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373342 2.712960 2.384857 1.379956 32 H 5.219401 5.217188 5.837697 6.421909 6.417051 33 H 3.299362 4.156652 4.572565 4.310218 3.475515 34 H 3.183460 3.589355 4.971578 5.853323 5.616079 35 H 2.703266 3.936444 4.873786 4.939435 4.025435 36 H 7.237580 8.269568 9.538230 9.933406 9.099122 37 H 8.289508 9.135570 10.493404 11.097891 10.419956 38 H 10.022314 10.652042 12.034730 12.820199 12.310167 39 H 8.176293 8.266919 9.568603 10.673199 10.610428 40 H 5.921104 6.188404 7.535820 8.523246 8.337649 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373383 2.160342 1.079989 44 H 2.875978 4.168974 5.145559 5.204557 4.236073 45 H 3.446106 4.434943 5.672226 6.126194 5.453390 46 H 3.356483 3.618678 4.725466 5.487680 5.321962 47 H 3.999975 4.622960 5.535491 5.919129 5.450318 48 H 2.664984 3.048431 3.806703 4.220467 3.951936 31 32 33 34 35 31 C 0.000000 32 H 5.842009 0.000000 33 H 2.878350 4.148060 0.000000 34 H 4.418748 5.252820 5.157685 0.000000 35 H 2.790451 7.032582 4.431222 3.528524 0.000000 36 H 7.750776 9.266403 8.091033 5.310268 5.194022 37 H 9.043793 9.166906 9.002301 5.702569 6.803444 38 H 10.955897 10.101558 10.795748 7.067903 8.924629 39 H 9.443333 8.329721 9.800516 5.026517 8.055898 40 H 7.130442 7.186664 7.784753 2.795172 5.600136 41 H 3.357011 5.088606 4.841923 3.145997 4.416489 42 H 3.376704 7.120407 5.082416 6.901674 5.937978 43 H 2.127786 7.110572 3.742444 6.533516 4.513866 44 H 2.948577 5.147011 2.581318 3.520629 2.464788 45 H 4.132130 4.646105 3.732567 2.361637 3.245278 46 H 4.347508 7.416413 6.336818 2.607515 3.053049 47 H 4.501469 8.586350 6.694003 3.903175 2.518046 48 H 3.199107 7.636105 5.733040 3.698598 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297290 0.000000 38 H 4.700326 2.456137 0.000000 39 H 6.281171 4.940366 4.283843 0.000000 40 H 4.740903 4.280255 4.940612 2.472530 0.000000 41 H 8.198210 8.838709 10.154484 7.450111 5.522672 42 H 10.988243 12.176652 13.892001 11.657947 9.545080 43 H 9.585839 11.034336 13.026400 11.553242 9.242458 44 H 5.546341 6.652822 8.645534 8.045785 5.849780 45 H 4.817969 5.401886 7.141781 6.379166 4.346110 46 H 5.810458 6.836007 8.392486 6.285620 3.953933 47 H 5.427327 6.972956 8.846550 7.466403 5.083483 48 H 6.717024 8.086099 9.876454 7.999760 5.623573 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213782 4.689126 0.000000 45 H 4.473071 7.183198 6.118076 1.769820 0.000000 46 H 3.387630 6.440860 6.184002 4.647813 4.310882 47 H 4.739936 6.824273 6.074692 4.784558 4.893272 48 H 3.332800 5.111111 4.706339 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395156 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3118633596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2720607706 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000004 -0.000003 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000446 -0.000001752 -0.000001598 2 9 0.000000184 -0.000000543 -0.000000729 3 9 0.000002431 0.000001682 0.000001072 4 8 0.000000727 0.000000507 0.000000262 5 7 -0.000001292 0.000000336 0.000000738 6 7 -0.000000991 0.000000816 0.000001513 7 7 -0.000001333 0.000000936 0.000001532 8 7 0.000000129 -0.000000470 -0.000000550 9 7 -0.000001385 0.000000492 0.000000641 10 6 -0.000001307 0.000001634 0.000001699 11 6 -0.000001003 0.000000743 0.000001049 12 6 -0.000001119 -0.000000239 0.000000167 13 6 0.000000325 0.000000071 0.000000186 14 6 0.000000804 -0.000000677 -0.000000940 15 6 0.000001728 -0.000000395 -0.000001044 16 6 0.000000208 -0.000000498 -0.000001320 17 6 -0.000000615 -0.000001492 -0.000001117 18 6 -0.000000725 -0.000001036 -0.000000663 19 6 -0.000000734 0.000000168 0.000001174 20 6 -0.000000838 -0.000000554 -0.000000488 21 6 -0.000001383 -0.000000841 -0.000000675 22 6 -0.000001708 -0.000000533 -0.000000070 23 6 -0.000000920 -0.000000154 0.000000212 24 6 -0.000000234 0.000000285 0.000000062 25 6 -0.000000195 0.000000031 0.000000022 26 6 0.000000680 0.000000495 0.000000063 27 6 0.000001326 0.000000942 0.000000498 28 6 0.000001971 0.000001174 0.000000527 29 6 0.000001489 0.000000894 0.000000335 30 6 0.000001143 0.000000158 0.000000004 31 6 0.000000683 -0.000000158 -0.000000300 32 1 -0.000001571 0.000001679 0.000002384 33 1 -0.000001035 0.000000014 0.000000553 34 1 0.000000256 0.000000375 0.000000345 35 1 0.000000387 -0.000000865 -0.000001068 36 1 -0.000001019 -0.000001943 -0.000001806 37 1 -0.000001679 -0.000001376 -0.000000951 38 1 -0.000001936 -0.000000923 -0.000000226 39 1 0.000000257 0.000000657 0.000000784 40 1 0.000000362 0.000000239 0.000000105 41 1 0.000001578 0.000001187 0.000000848 42 1 0.000002099 0.000001001 0.000000465 43 1 0.000000961 -0.000000057 -0.000000408 44 1 -0.000000819 -0.000000605 -0.000000264 45 1 -0.000000929 -0.000000182 0.000000077 46 1 0.000001794 -0.000000054 -0.000000646 47 1 0.000001708 -0.000000926 -0.000001517 48 1 0.000001989 -0.000000243 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000086 Search for a local minimum. Step number 202 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 DE= 1.05D-11 DEPred=-2.55D-12 R=-4.10D+00 Trust test=-4.10D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00193 0.00307 0.00421 0.00604 0.00744 Eigenvalues --- 0.00797 0.00830 0.01115 0.01348 0.01534 Eigenvalues --- 0.01591 0.01630 0.01821 0.01895 0.01946 Eigenvalues --- 0.02045 0.02071 0.02130 0.02138 0.02160 Eigenvalues --- 0.02183 0.02217 0.02240 0.02296 0.02303 Eigenvalues --- 0.02340 0.02361 0.02496 0.02676 0.02786 Eigenvalues --- 0.02801 0.03457 0.03640 0.04307 0.04434 Eigenvalues --- 0.04804 0.04922 0.05287 0.05440 0.05468 Eigenvalues --- 0.05604 0.05699 0.05835 0.06329 0.07189 Eigenvalues --- 0.07686 0.08536 0.08801 0.08974 0.10944 Eigenvalues --- 0.12332 0.13087 0.13349 0.13686 0.14169 Eigenvalues --- 0.14215 0.14525 0.14759 0.15225 0.15304 Eigenvalues --- 0.15463 0.15626 0.15933 0.16212 0.16823 Eigenvalues --- 0.17349 0.18432 0.18765 0.19953 0.20448 Eigenvalues --- 0.20837 0.21389 0.21867 0.21989 0.22212 Eigenvalues --- 0.22766 0.22893 0.23105 0.23871 0.23957 Eigenvalues --- 0.24521 0.25025 0.25676 0.27175 0.27463 Eigenvalues --- 0.28314 0.29490 0.30081 0.30262 0.32441 Eigenvalues --- 0.32666 0.34045 0.34862 0.35647 0.36713 Eigenvalues --- 0.37535 0.38154 0.39277 0.40886 0.42089 Eigenvalues --- 0.42319 0.42351 0.43359 0.44435 0.44593 Eigenvalues --- 0.45267 0.46085 0.46309 0.46791 0.46988 Eigenvalues --- 0.47574 0.47875 0.48227 0.49303 0.49350 Eigenvalues --- 0.49821 0.50542 0.51246 0.51905 0.52610 Eigenvalues --- 0.53648 0.54652 0.55372 0.55800 0.56291 Eigenvalues --- 0.57796 0.59324 0.60219 0.60917 0.61955 Eigenvalues --- 0.63044 0.63220 0.64540 0.65390 0.66917 Eigenvalues --- 0.71240 0.75250 1.33678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.28616336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92590435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 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-0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.467128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904996 8.064260 6.675680 2 9 0 -1.752086 11.004199 3.035853 3 9 0 2.296316 9.258789 -0.100032 4 8 0 1.182300 8.323106 4.443767 5 7 0 1.088871 11.261551 5.002156 6 7 0 2.345384 11.047029 5.440337 7 7 0 2.230174 12.965976 4.247758 8 7 0 -0.469176 7.321269 6.504811 9 7 0 3.560769 4.031858 12.060182 10 6 0 2.985820 12.095766 4.963092 11 6 0 1.043364 12.403347 4.290510 12 6 0 0.041209 10.303145 5.229383 13 6 0 0.060703 9.131444 4.219258 14 6 0 -1.251239 8.299385 4.378404 15 6 0 -1.236364 7.070976 3.468124 16 6 0 -1.416647 7.872527 5.805724 17 6 0 -2.172764 7.350931 8.051044 18 6 0 -0.872585 7.022499 7.785898 19 6 0 2.813046 4.542570 11.337329 20 6 0 0.073906 6.393683 8.712181 21 6 0 -0.174363 6.353311 10.086974 22 6 0 0.717537 5.746425 10.949452 23 6 0 1.888252 5.170109 10.448214 24 6 0 2.150199 5.213593 9.076946 25 6 0 1.249507 5.820110 8.221400 26 6 0 0.169081 9.642183 2.794994 27 6 0 1.207094 9.217000 1.972980 28 6 0 1.289289 9.684019 0.674068 29 6 0 0.369477 10.570373 0.144970 30 6 0 -0.666695 11.007043 0.957910 31 6 0 -0.744667 10.537903 2.253328 32 1 0 4.037238 12.242227 5.144314 33 1 0 0.133754 12.770103 3.844101 34 1 0 1.064421 7.914942 5.314799 35 1 0 -2.087818 8.945206 4.109636 36 1 0 -2.732575 7.191861 8.956073 37 1 0 -1.064064 6.817157 10.490091 38 1 0 0.522150 5.721128 12.011689 39 1 0 3.056758 4.769697 8.691770 40 1 0 1.444453 5.849709 7.159630 41 1 0 1.945718 8.532844 2.358652 42 1 0 0.472461 10.911534 -0.874152 43 1 0 -1.409208 11.707132 0.604461 44 1 0 -0.910993 10.826164 5.183064 45 1 0 0.174140 9.901055 6.231359 46 1 0 -0.369853 6.454996 3.699077 47 1 0 -2.138620 6.477996 3.608784 48 1 0 -1.178037 7.372881 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818795 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216764 4.771022 0.000000 5 N 5.382781 3.464624 5.612602 2.992488 0.000000 6 N 6.163560 4.751067 5.822019 3.125008 1.347904 7 N 7.502773 4.601704 5.714095 4.763686 2.185579 8 N 2.552343 5.219531 7.417944 2.824704 4.495698 9 N 9.330555 12.580878 13.296258 9.059895 10.401657 10 C 7.340825 5.230060 5.844577 4.213710 2.072644 11 C 6.332951 3.368430 5.543915 4.085482 1.346184 12 C 3.972971 2.918725 5.880379 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749582 3.990372 5.477051 2.893033 5.031987 16 C 1.734580 4.194291 7.112368 2.968581 4.290551 17 C 1.713660 6.218962 9.489607 5.021357 5.935228 18 C 2.539399 6.260223 8.788108 4.133277 5.437472 19 C 8.174918 11.467676 12.382365 8.029507 9.394248 20 C 3.976433 7.537360 9.529063 4.813582 6.204077 21 C 4.692614 8.592920 10.877553 6.129144 7.179272 22 C 6.063022 9.816735 11.701297 7.012790 8.119411 23 C 6.751545 10.110973 11.320306 6.818589 8.210008 24 C 6.280715 9.233296 10.030050 5.663237 7.369405 25 C 4.968436 7.923019 9.064577 4.532109 6.324446 26 C 5.196106 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.498999 4.070732 1.339461 4.009260 4.610978 29 C 7.723532 3.611985 2.343712 4.918388 4.958579 30 C 6.809027 2.344339 3.599315 4.772159 4.416188 31 C 5.508460 1.358186 4.052408 3.662861 3.382541 32 H 8.245914 6.284473 6.279720 4.899076 3.110434 33 H 6.276687 2.707042 5.706329 4.608127 2.128161 34 H 4.198877 4.761283 5.713484 0.969119 3.361270 35 H 2.833448 2.346312 6.086072 3.345492 4.031551 36 H 2.447652 7.109450 10.562906 6.080038 6.841000 37 H 4.415205 8.577317 11.375608 6.623600 7.382764 38 H 6.760813 10.660611 12.741919 8.029915 8.952710 39 H 7.103610 9.694503 9.900809 5.846866 7.722046 40 H 4.904707 7.334314 8.065370 3.682706 5.836879 41 H 6.510432 4.498882 2.587479 2.230359 3.894629 42 H 8.747236 4.499481 2.580169 5.956852 5.918908 43 H 7.236546 2.554084 4.496844 5.736533 5.077269 44 H 3.719148 2.312931 6.376097 3.345704 2.054689 45 H 3.612799 3.890827 6.708402 2.588783 2.049054 46 H 4.228102 4.800591 5.422448 2.540389 5.189302 47 H 3.536865 4.578665 6.415356 3.889747 5.936378 48 H 4.640892 3.726991 4.690213 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789169 6.651579 0.000000 9 N 9.721735 11.942484 7.610704 0.000000 10 C 1.318245 1.356455 6.091774 10.757595 0.000000 11 C 2.203851 1.314115 5.746166 11.695596 2.078488 12 C 2.430450 3.584108 3.283107 9.918475 3.457620 13 C 3.221842 4.405798 2.963319 9.986808 4.230461 14 C 4.648973 5.823606 2.467781 10.018829 5.719007 15 C 5.703292 6.883004 3.142085 10.299135 6.731291 16 C 4.935974 6.455214 1.300119 8.868126 6.158530 17 C 6.394575 8.085764 2.300854 7.743567 7.658975 18 C 5.661610 7.580929 1.375931 6.846025 6.970909 19 C 8.792111 11.025222 6.468954 1.158634 9.884913 20 C 6.125211 8.232594 2.455165 5.380106 7.419478 21 C 7.069041 9.143609 3.722330 4.820156 8.319658 22 C 7.816434 9.966077 4.862432 3.501061 9.016415 23 C 7.734727 9.966851 5.073005 2.586768 8.902581 24 C 6.876918 9.133833 4.233119 3.505125 8.061412 25 C 6.021291 8.234983 2.855525 4.824524 7.281154 26 C 3.702395 4.172077 4.422303 11.350022 4.319113 27 C 4.082557 4.502902 5.190488 11.583485 4.515742 28 C 5.068575 4.942445 6.532408 12.913177 5.204851 29 C 5.672064 5.102350 7.190799 13.960974 5.690903 30 C 5.400590 4.801288 6.662737 13.776251 5.528804 31 C 4.468182 4.327004 5.338328 12.531552 4.866856 32 H 2.092486 2.143154 6.809886 10.745529 1.076927 33 H 3.226183 2.143895 6.093660 12.474187 3.137061 34 H 3.386237 5.292495 2.029900 8.173756 4.614625 35 H 5.083473 5.901756 3.315726 10.920563 6.032928 36 H 7.280686 8.951956 3.338923 7.695927 8.525973 37 H 7.417289 9.360914 4.060847 5.622468 8.649451 38 H 8.652865 10.755640 5.819697 3.476951 9.817759 39 H 7.105123 9.360101 4.870884 3.484915 8.220667 40 H 5.547953 7.729011 2.501249 5.639042 6.798074 41 H 3.997204 4.827245 4.948764 10.816050 4.534240 42 H 6.587789 5.791739 8.259890 14.972127 6.464735 43 H 6.157791 5.301264 7.411720 14.657559 6.202014 44 H 3.273982 3.914144 3.771804 10.651479 4.104318 45 H 2.579393 4.189951 2.672813 8.938227 3.785604 46 H 5.611708 7.032357 2.938101 9.551411 6.684053 47 H 6.658599 7.847836 3.447481 10.482974 7.723560 48 H 5.917148 6.798898 4.142324 11.246169 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417024 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498936 2.477774 17 C 7.071917 4.645321 4.779245 3.903468 4.685977 18 C 6.696427 4.258336 4.247305 3.658529 4.333343 19 C 10.704264 8.841623 8.905060 8.891497 9.204072 20 C 7.523768 5.235918 5.261356 4.916232 5.447538 21 C 8.466687 6.264490 6.496411 6.126552 6.741815 22 C 9.421374 7.344406 7.562096 7.319314 7.844899 23 C 9.536818 7.549558 7.604736 7.516074 7.880240 24 C 8.707906 6.719756 6.581237 6.570251 6.810108 25 C 7.670294 5.523563 5.328726 5.212404 5.507981 26 C 3.259596 2.525762 1.516947 2.515473 3.006574 27 C 3.943420 3.625349 2.523350 3.559702 3.579296 28 C 4.531432 4.763604 3.792511 4.700383 4.584066 29 C 4.582512 5.102002 4.331937 5.070115 5.086045 30 C 3.997523 4.386580 3.831889 4.401464 4.703012 31 C 3.290447 3.087008 2.547868 3.127863 3.706357 32 H 3.117407 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830805 3.658677 4.710734 5.873554 34 H 4.603846 2.599572 1.920296 2.527235 3.068566 35 H 4.668593 2.762351 2.159362 1.090497 2.156212 36 H 7.948886 5.591259 5.831106 4.937208 5.689539 37 H 8.607067 6.406933 6.778228 6.291642 7.028666 38 H 10.224497 8.199137 8.518519 8.249810 8.826492 39 H 9.038665 7.190320 6.928532 7.044336 7.142357 40 H 7.165396 5.052527 4.618477 4.582890 4.722868 41 H 4.418949 3.873269 2.715411 3.788724 3.673368 42 H 5.406030 6.148923 5.411200 6.114230 6.043619 43 H 4.481827 5.046265 4.675635 5.087272 5.452007 44 H 2.665271 1.087374 2.178346 2.673548 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142463 4.161617 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807270 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712920 1.397101 26 C 3.835454 6.193556 5.732098 10.294080 6.750919 27 C 4.835447 7.200591 6.552169 10.588692 7.394056 28 C 6.077622 8.476372 7.895285 11.935722 8.770104 29 C 6.520179 8.906952 8.515510 12.945050 9.535680 30 C 5.821419 8.120834 7.908250 12.713392 9.053193 31 C 4.491693 6.768292 6.556201 11.450782 7.717604 32 H 7.019729 8.422469 7.637401 9.956746 7.914742 33 H 5.498905 7.237805 7.041693 11.446369 8.022500 34 H 2.529526 4.276039 3.264166 7.120495 3.851954 35 H 2.116087 4.252484 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814709 2.731864 2.718729 4.574225 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397058 39 H 6.161831 5.866958 4.619032 2.666451 3.396344 40 H 3.756427 4.016533 2.671388 4.586374 2.141196 41 H 4.860434 7.124755 6.299125 9.863629 6.960389 42 H 7.577931 9.966656 9.588025 13.970050 10.605074 43 H 6.461995 8.660895 8.591088 13.577659 9.806502 44 H 3.060615 4.679169 4.609131 9.551282 5.750789 45 H 2.612794 3.914377 3.434868 7.857997 4.297230 46 H 2.746476 4.795081 4.156550 8.493003 5.033080 47 H 2.700464 4.527345 4.398592 9.380579 5.563006 48 H 3.426835 5.714414 5.382092 10.168004 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006722 9.053890 9.029218 7.937264 6.724689 27 C 8.714702 9.636472 9.416523 8.208718 7.112201 28 C 10.091516 11.018850 10.782768 9.556895 8.479009 29 C 10.813084 11.837586 11.731426 10.566279 9.411066 30 C 10.258626 11.376340 11.430811 10.364251 9.128767 31 C 8.899554 10.035880 10.144045 9.126352 7.864616 32 H 8.766230 9.322847 9.097491 8.272134 7.647450 33 H 8.957880 10.007940 10.220200 9.410078 8.289032 34 H 5.171743 6.047487 5.879180 4.757094 3.587604 35 H 6.790271 8.055141 8.380815 7.520631 6.149029 36 H 2.920026 4.238646 5.259849 5.269691 4.275327 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304942 9.114516 8.760840 7.496313 6.497341 42 H 11.888736 12.904883 12.773582 11.589033 10.452534 43 H 10.959301 12.127321 12.268064 11.252485 9.987169 44 H 6.678126 7.855386 8.218792 7.485597 6.241780 45 H 5.251067 6.310042 6.565204 5.828763 4.665918 46 H 6.391696 7.365624 7.231931 6.067390 4.845287 47 H 6.770582 7.910640 8.043884 7.063531 5.760940 48 H 7.795468 8.883879 8.868127 7.746126 6.474169 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219404 5.217190 5.837702 6.421916 6.417059 33 H 3.299358 4.156645 4.572558 4.310215 3.475515 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936447 4.873789 4.939437 4.025437 36 H 7.237581 8.269568 9.538231 9.933408 9.099125 37 H 8.289508 9.135567 10.493402 11.097892 10.419959 38 H 10.022315 10.652039 12.034727 12.820199 12.310170 39 H 8.176293 8.266916 9.568598 10.673196 10.610428 40 H 5.921104 6.188402 7.535816 8.523244 8.337647 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168974 5.145560 5.204558 4.236075 45 H 3.446106 4.434942 5.672226 6.126195 5.453391 46 H 3.356483 3.618679 4.725465 5.487678 5.321959 47 H 3.999977 4.622964 5.535495 5.919131 5.450318 48 H 2.664987 3.048437 3.806708 4.220468 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842015 0.000000 33 H 2.878350 4.148060 0.000000 34 H 4.418748 5.252819 5.157682 0.000000 35 H 2.790452 7.032583 4.431222 3.528522 0.000000 36 H 7.750779 9.266394 8.091037 5.310263 5.194023 37 H 9.043796 9.166897 9.002307 5.702563 6.803446 38 H 10.955901 10.101555 10.795758 7.067900 8.924631 39 H 9.443335 8.329735 9.800528 5.026520 8.055897 40 H 7.130442 7.186676 7.784762 2.795176 5.600133 41 H 3.357011 5.088604 4.841915 3.145996 4.416491 42 H 3.376704 7.120416 5.082412 6.901674 5.937981 43 H 2.127786 7.110582 3.742447 6.533516 4.513868 44 H 2.948579 5.147012 2.581321 3.520629 2.464786 45 H 4.132132 4.646103 3.732568 2.361637 3.245275 46 H 4.347506 7.416414 6.336815 2.607516 3.053049 47 H 4.501468 8.586352 6.694003 3.903174 2.518046 48 H 3.199105 7.636110 5.733038 3.698600 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740901 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838703 10.154477 7.450106 5.522668 42 H 10.988245 12.176652 13.892000 11.657942 9.545076 43 H 9.585843 11.034341 13.026405 11.553243 9.242457 44 H 5.546342 6.652827 8.645543 8.045798 5.849790 45 H 4.817966 5.401887 7.141787 6.379181 4.346123 46 H 5.810459 6.836005 8.392482 6.285609 3.953922 47 H 5.427327 6.972954 8.846545 7.466390 5.083469 48 H 6.717024 8.086099 9.876451 7.999752 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213783 4.689129 0.000000 45 H 4.473069 7.183199 6.118078 1.769820 0.000000 46 H 3.387633 6.440857 6.183999 4.647812 4.310882 47 H 4.739942 6.824274 6.074690 4.784558 4.893270 48 H 3.332809 5.111112 4.706335 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115910307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717884458 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000004 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000425 -0.000001634 -0.000001668 2 9 0.000000150 -0.000000614 -0.000000681 3 9 0.000002491 0.000001684 0.000000999 4 8 0.000000587 0.000000533 0.000000360 5 7 -0.000001295 0.000000585 0.000000670 6 7 -0.000000958 0.000000714 0.000001514 7 7 -0.000001641 0.000000819 0.000001715 8 7 -0.000000150 -0.000000438 -0.000000618 9 7 -0.000001197 0.000000480 0.000000932 10 6 -0.000001333 0.000001551 0.000001640 11 6 -0.000000960 0.000000691 0.000000863 12 6 -0.000000796 -0.000000198 0.000000106 13 6 0.000000242 0.000000174 -0.000000171 14 6 0.000000625 -0.000000515 -0.000000795 15 6 0.000001621 -0.000000376 -0.000000952 16 6 0.000000313 -0.000000931 -0.000000971 17 6 -0.000000615 -0.000001634 -0.000001343 18 6 -0.000000542 -0.000000860 -0.000000839 19 6 -0.000001089 0.000000189 0.000000635 20 6 -0.000000833 -0.000000505 -0.000000380 21 6 -0.000001265 -0.000000951 -0.000000576 22 6 -0.000001524 -0.000000607 -0.000000222 23 6 -0.000000984 -0.000000026 0.000000454 24 6 -0.000000171 0.000000223 0.000000408 25 6 -0.000000243 0.000000046 -0.000000075 26 6 0.000000666 0.000000435 0.000000100 27 6 0.000001270 0.000000914 0.000000700 28 6 0.000001838 0.000001164 0.000000574 29 6 0.000001624 0.000000892 0.000000295 30 6 0.000001059 0.000000207 0.000000032 31 6 0.000000808 -0.000000085 -0.000000230 32 1 -0.000001509 0.000001687 0.000002413 33 1 -0.000001035 0.000000066 0.000000604 34 1 0.000000382 0.000000297 0.000000333 35 1 0.000000505 -0.000000925 -0.000001126 36 1 -0.000001104 -0.000001904 -0.000001769 37 1 -0.000001665 -0.000001407 -0.000000970 38 1 -0.000001943 -0.000000905 -0.000000390 39 1 0.000000180 0.000000722 0.000000745 40 1 0.000000404 0.000000251 0.000000091 41 1 0.000001584 0.000001137 0.000000793 42 1 0.000002065 0.000001006 0.000000418 43 1 0.000000983 -0.000000063 -0.000000388 44 1 -0.000000806 -0.000000552 -0.000000264 45 1 -0.000000990 -0.000000190 0.000000165 46 1 0.000001793 -0.000000067 -0.000000674 47 1 0.000001859 -0.000000841 -0.000001540 48 1 0.000002021 -0.000000244 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000055 Search for a local minimum. Step number 203 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 153 155 156 157 158 159 160 161 162 163 165 166 167 168 169 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 196 197 198 199 200 201 202 203 DE= -1.50D-11 DEPred=-5.47D-12 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00002 0.00058 0.00217 0.00395 Eigenvalues --- 0.00441 0.00604 0.00648 0.00773 0.00858 Eigenvalues --- 0.01054 0.01151 0.01554 0.01572 0.01642 Eigenvalues --- 0.01848 0.01915 0.01996 0.02071 0.02122 Eigenvalues --- 0.02149 0.02168 0.02177 0.02194 0.02230 Eigenvalues --- 0.02262 0.02327 0.02365 0.02410 0.02512 Eigenvalues --- 0.02674 0.02805 0.02917 0.03334 0.03718 Eigenvalues --- 0.03960 0.04129 0.04732 0.04989 0.05373 Eigenvalues --- 0.05487 0.05539 0.05605 0.05969 0.06481 Eigenvalues --- 0.06697 0.07440 0.07817 0.08210 0.10270 Eigenvalues --- 0.10566 0.11900 0.12336 0.12738 0.13560 Eigenvalues --- 0.13747 0.14189 0.14388 0.14704 0.15162 Eigenvalues --- 0.15186 0.15423 0.15767 0.16010 0.16080 Eigenvalues --- 0.16137 0.17095 0.17487 0.17867 0.19303 Eigenvalues --- 0.19555 0.20251 0.20563 0.20856 0.21830 Eigenvalues --- 0.22066 0.22194 0.22359 0.23327 0.23827 Eigenvalues --- 0.24085 0.24903 0.25103 0.25351 0.26082 Eigenvalues --- 0.27249 0.27897 0.28392 0.29650 0.30174 Eigenvalues --- 0.30938 0.31948 0.32862 0.34186 0.34925 Eigenvalues --- 0.35681 0.36390 0.38174 0.39583 0.40226 Eigenvalues --- 0.41903 0.42029 0.43031 0.43527 0.43856 Eigenvalues --- 0.44965 0.45617 0.45694 0.45875 0.46898 Eigenvalues --- 0.47416 0.47805 0.48330 0.48594 0.49268 Eigenvalues --- 0.49470 0.49747 0.50801 0.51725 0.52071 Eigenvalues --- 0.53241 0.54290 0.55747 0.56664 0.57595 Eigenvalues --- 0.59002 0.60584 0.61364 0.62182 0.62880 Eigenvalues --- 0.63136 0.64330 0.66425 0.70524 0.72189 Eigenvalues --- 0.75264 1.15828 1.34270 Eigenvalue 1 is 2.28D-09 Eigenvector: D55 D54 D56 D61 D60 1 -0.27701 -0.27672 -0.27574 -0.24608 -0.24578 D62 D58 D57 D59 D13 1 -0.24481 -0.23199 -0.23170 -0.23072 -0.21925 Eigenvalue 2 is 1.62D-05 Eigenvector: D33 D36 D30 D72 D34 1 0.21627 0.20592 0.19392 0.19380 0.17424 D17 D35 D37 D19 D38 1 0.16955 0.16944 0.16388 0.16006 0.15909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.55530655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00001 -0.00001 3.27787 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00001 0.00001 2.53122 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 0.00000 0.00000 0.00001 0.00001 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00001 0.00001 2.71739 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00001 -0.00001 2.05483 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00001 0.00001 2.95116 R22 2.86661 -0.00000 0.00000 -0.00001 -0.00001 2.86661 R23 2.88938 -0.00000 0.00000 -0.00001 -0.00001 2.88937 R24 2.83258 -0.00000 0.00000 -0.00001 -0.00001 2.83257 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00001 0.00001 2.69880 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00001 0.00001 2.61239 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62799 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 0.00001 0.00001 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00001 0.00001 1.86475 A3 1.91596 -0.00000 0.00000 0.00001 0.00001 1.91597 A4 2.11967 0.00000 0.00000 -0.00001 -0.00001 2.11966 A5 2.24492 0.00000 0.00000 -0.00000 -0.00000 2.24491 A6 1.78092 -0.00000 0.00000 -0.00001 -0.00001 1.78091 A7 1.78368 0.00000 0.00000 0.00001 0.00001 1.78369 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00001 0.00001 2.21825 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90080 A21 1.92038 -0.00000 0.00000 -0.00001 -0.00001 1.92038 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00001 -0.00001 1.86250 A24 1.90328 0.00000 0.00000 0.00001 0.00001 1.90329 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 -0.00001 -0.00001 1.91926 A29 1.87950 0.00000 0.00000 0.00002 0.00002 1.87951 A30 1.91685 0.00000 0.00000 -0.00001 -0.00001 1.91684 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 -0.00000 0.00000 0.00001 0.00001 1.89514 A33 1.91373 0.00000 0.00000 0.00001 0.00001 1.91374 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92709 A36 1.90099 -0.00000 0.00000 -0.00001 -0.00001 1.90099 A37 1.89441 -0.00000 0.00000 -0.00001 -0.00001 1.89440 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 0.00000 0.00001 0.00001 2.14217 A41 2.15597 0.00000 0.00000 -0.00001 -0.00001 2.15596 A42 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 -0.00000 -0.00000 2.08532 A47 2.20752 -0.00000 0.00000 0.00001 0.00001 2.20753 A48 2.11673 -0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10859 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10171 A63 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00001 -0.00001 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 -0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00001 -0.00001 2.09479 A77 2.12333 0.00000 0.00000 0.00001 0.00001 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07740 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07659 -0.00000 0.00000 -0.00001 -0.00001 2.07658 A82 2.05562 -0.00000 0.00000 0.00001 0.00001 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00001 -0.00001 3.14441 A85 3.14250 0.00000 0.00000 0.00001 0.00001 3.14252 D1 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.13545 0.00000 0.00000 0.00001 0.00001 3.13546 D3 0.00628 0.00000 0.00000 -0.00001 -0.00001 0.00627 D4 -3.10944 -0.00000 0.00000 0.00003 0.00003 -3.10941 D5 1.14841 0.00000 0.00000 0.00004 0.00004 1.14845 D6 -0.95341 -0.00000 0.00000 0.00002 0.00002 -0.95339 D7 -3.03070 -0.00000 0.00000 0.00003 0.00003 -3.03067 D8 0.00644 -0.00000 0.00000 0.00001 0.00001 0.00645 D9 3.07642 -0.00000 0.00000 -0.00001 -0.00001 3.07640 D10 -0.00874 -0.00000 0.00000 -0.00001 -0.00001 -0.00875 D11 -3.14110 -0.00000 0.00000 -0.00002 -0.00002 -3.14112 D12 -3.07211 0.00000 0.00000 0.00002 0.00002 -3.07209 D13 0.07871 0.00000 0.00000 0.00001 0.00001 0.07872 D14 -1.41112 0.00000 0.00000 -0.00000 -0.00000 -1.41113 D15 2.73448 0.00000 0.00000 -0.00000 -0.00000 2.73448 D16 0.68390 0.00000 0.00000 -0.00000 -0.00000 0.68389 D17 1.64417 0.00000 0.00000 -0.00004 -0.00004 1.64414 D18 -0.49341 0.00000 0.00000 -0.00003 -0.00003 -0.49344 D19 -2.54399 0.00000 0.00000 -0.00004 -0.00004 -2.54403 D20 -0.00235 0.00000 0.00000 -0.00002 -0.00002 -0.00236 D21 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D22 -0.00265 -0.00000 0.00000 0.00001 0.00001 -0.00264 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00667 D25 3.13850 0.00000 0.00000 0.00001 0.00001 3.13851 D26 -0.00521 -0.00000 0.00000 0.00001 0.00001 -0.00520 D27 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D28 0.01033 0.00000 0.00000 -0.00002 -0.00002 0.01031 D29 3.14081 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D84 -3.14145 0.00000 0.00000 0.00002 0.00002 -3.14143 D85 0.00616 0.00000 0.00000 0.00002 0.00002 0.00618 D86 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13794 D87 -3.11500 0.00000 0.00000 0.00003 0.00003 -3.11497 D88 0.01678 0.00000 0.00000 0.00001 0.00001 0.01679 D89 3.14087 -0.00000 0.00000 -0.00004 -0.00004 3.14082 D90 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00187 D91 0.00900 -0.00000 0.00000 -0.00003 -0.00003 0.00898 D92 -3.12998 0.00000 0.00000 0.00001 0.00001 -3.12998 D93 3.13923 0.00000 0.00000 0.00002 0.00002 3.13925 D94 0.00003 -0.00000 0.00000 0.00002 0.00002 0.00005 D95 -0.00497 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D96 3.13901 -0.00000 0.00000 -0.00001 -0.00001 3.13900 D97 0.00007 0.00000 0.00000 0.00001 0.00001 0.00009 D98 -3.13378 -0.00000 0.00000 -0.00001 -0.00001 -3.13379 D99 3.13925 0.00000 0.00000 0.00002 0.00002 3.13927 D100 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13456 0.00000 0.00000 -0.00002 -0.00002 3.13455 D102 -0.01706 0.00000 0.00000 -0.00001 -0.00001 -0.01708 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 0.00003 0.00003 -3.13459 D107 -3.11112 0.00000 0.00000 -0.00002 -0.00002 -3.11114 D108 0.00486 -0.00000 0.00000 0.00001 0.00001 0.00487 D109 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00001 -0.00001 -3.13193 D113 -3.13798 -0.00000 0.00000 -0.00001 -0.00001 -3.13798 D114 -0.00493 -0.00000 0.00000 0.00001 0.00001 -0.00493 D115 0.00621 -0.00000 0.00000 0.00001 0.00001 0.00622 D116 3.13925 -0.00000 0.00000 0.00002 0.00002 3.13927 D117 -0.00627 -0.00000 0.00000 0.00001 0.00001 -0.00626 D118 3.12993 -0.00000 0.00000 0.00001 0.00001 3.12994 D119 -3.13917 -0.00000 0.00000 -0.00001 -0.00001 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D121 3.11709 -0.00000 0.00000 0.00001 0.00001 3.11710 D122 0.00082 0.00000 0.00000 -0.00002 -0.00002 0.00080 D123 -0.01925 -0.00000 0.00000 0.00001 0.00001 -0.01924 D124 -3.13552 0.00000 0.00000 -0.00002 -0.00002 -3.13554 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-7.182195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905044 8.064240 6.675651 2 9 0 -1.752083 11.004221 3.035874 3 9 0 2.296299 9.258764 -0.100020 4 8 0 1.182267 8.323110 4.443782 5 7 0 1.088881 11.261518 5.002218 6 7 0 2.345371 11.046947 5.440449 7 7 0 2.230277 12.965880 4.247833 8 7 0 -0.469218 7.321274 6.504781 9 7 0 3.560889 4.032061 12.060152 10 6 0 2.985860 12.095655 4.963219 11 6 0 1.043440 12.403303 4.290544 12 6 0 0.041176 10.303141 5.229403 13 6 0 0.060670 9.131447 4.219270 14 6 0 -1.251279 8.299382 4.378381 15 6 0 -1.236365 7.070970 3.468111 16 6 0 -1.416698 7.872522 5.805696 17 6 0 -2.172800 7.350921 8.051017 18 6 0 -0.872624 7.022489 7.785865 19 6 0 2.813126 4.542700 11.337291 20 6 0 0.073881 6.393683 8.712139 21 6 0 -0.174360 6.353327 10.086937 22 6 0 0.717561 5.746463 10.949409 23 6 0 1.888285 5.170173 10.448168 24 6 0 2.150215 5.213651 9.076894 25 6 0 1.249490 5.820129 8.221348 26 6 0 0.169071 9.642195 2.795016 27 6 0 1.207079 9.216990 1.973003 28 6 0 1.289278 9.684010 0.674087 29 6 0 0.369472 10.570370 0.144987 30 6 0 -0.666695 11.007053 0.957927 31 6 0 -0.744663 10.537928 2.253349 32 1 0 4.037277 12.242080 5.144482 33 1 0 0.133864 12.770078 3.844083 34 1 0 1.064377 7.914912 5.314792 35 1 0 -2.087864 8.945188 4.109598 36 1 0 -2.732617 7.191823 8.956036 37 1 0 -1.064054 6.817176 10.490066 38 1 0 0.522187 5.721178 12.011649 39 1 0 3.056786 4.769783 8.691713 40 1 0 1.444425 5.849729 7.159576 41 1 0 1.945690 8.532820 2.358675 42 1 0 0.472454 10.911513 -0.874140 43 1 0 -1.409208 11.707140 0.604477 44 1 0 -0.911006 10.826187 5.183052 45 1 0 0.174061 9.901041 6.231380 46 1 0 -0.369844 6.455007 3.699068 47 1 0 -2.138607 6.477969 3.608768 48 1 0 -1.178037 7.372868 2.423904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818795 0.000000 3 F 8.624997 5.410161 0.000000 4 O 4.664158 4.216749 4.771021 0.000000 5 N 5.382788 3.464649 5.612638 2.992460 0.000000 6 N 6.163532 4.751098 5.822096 3.124971 1.347907 7 N 7.502792 4.601754 5.714096 4.763615 2.185572 8 N 2.552341 5.219498 7.417907 2.824677 4.495653 9 N 9.330574 12.580790 13.296142 9.059803 10.401457 10 C 7.340810 5.230105 5.844642 4.213652 2.072640 11 C 6.332988 3.368468 5.543900 4.085429 1.346186 12 C 3.972974 2.918709 5.880395 2.416571 1.437981 13 C 3.996023 2.862478 4.865235 1.400642 2.491471 14 C 2.840366 3.060928 5.793254 2.434540 3.826195 15 C 3.749585 3.990395 5.477016 2.893021 5.031992 16 C 1.734576 4.194274 7.112347 2.968579 4.290548 17 C 1.713662 6.218943 9.489578 5.021331 5.935192 18 C 2.539400 6.260196 8.788069 4.133245 5.437423 19 C 8.174937 11.467602 12.382263 8.029425 9.394077 20 C 3.976435 7.537319 9.529006 4.813530 6.203995 21 C 4.692625 8.592876 10.877490 6.129085 7.179171 22 C 6.063033 9.816680 11.701220 7.012721 8.119286 23 C 6.751556 10.110910 11.320217 6.818514 8.209867 24 C 6.280722 9.233231 10.029957 5.663161 7.369269 25 C 4.968437 7.922966 9.064501 4.532046 6.324343 26 C 5.196100 2.367269 3.612942 2.342004 2.887905 27 C 6.352424 3.616701 2.342129 2.627619 3.656529 28 C 7.498984 4.070733 1.339465 4.009252 4.611009 29 C 7.723517 3.611987 2.343715 4.918379 4.958621 30 C 6.809018 2.344342 3.599319 4.772148 4.416230 31 C 5.508460 1.358186 4.052414 3.662851 3.382565 32 H 8.245887 6.284522 6.279807 4.899019 3.110430 33 H 6.276755 2.707074 5.706260 4.608071 2.128165 34 H 4.198874 4.761276 5.713471 0.969115 3.361261 35 H 2.833458 2.346326 6.086057 3.345507 4.031608 36 H 2.447651 7.109440 10.562877 6.080013 6.840975 37 H 4.415220 8.577278 11.375554 6.623545 7.382668 38 H 6.760823 10.660552 12.741840 8.029842 8.952577 39 H 7.103616 9.694428 9.900699 5.846782 7.721893 40 H 4.904704 7.334259 8.065291 3.682645 5.836785 41 H 6.510413 4.498883 2.587489 2.230351 3.894642 42 H 8.747217 4.499485 2.580165 5.956841 5.918958 43 H 7.236532 2.554085 4.496848 5.736520 5.077317 44 H 3.719193 2.312894 6.376085 3.345700 2.054693 45 H 3.612770 3.890796 6.708430 2.588794 2.049057 46 H 4.228111 4.800600 5.422401 2.540365 5.189280 47 H 3.536870 4.578707 6.415319 3.889730 5.936390 48 H 4.640895 3.727031 4.690181 3.248678 5.187314 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789087 6.651516 0.000000 9 N 9.721450 11.942193 7.610705 0.000000 10 C 1.318243 1.356457 6.091691 10.757261 0.000000 11 C 2.203861 1.314115 5.746129 11.695386 2.078494 12 C 2.430454 3.584107 3.283081 9.918365 3.457619 13 C 3.221844 4.405778 2.963287 9.986727 4.230453 14 C 4.648977 5.823613 2.467771 10.018812 5.719010 15 C 5.703275 6.882988 3.142059 10.299116 6.731270 16 C 4.935944 6.455204 1.300120 8.868130 6.158502 17 C 6.394493 8.085731 2.300850 7.743590 7.658901 18 C 5.661513 7.580868 1.375930 6.846037 6.970814 19 C 8.791858 11.024975 6.468957 1.158633 9.884622 20 C 6.125070 8.232486 2.455159 5.380119 7.419333 21 C 7.068873 9.143482 3.722324 4.820160 8.319484 22 C 7.816236 9.965913 4.862427 3.501063 9.016202 23 C 7.734511 9.966652 5.073003 2.586773 8.902339 24 C 6.876712 9.133635 4.233116 3.505137 8.061179 25 C 6.021128 8.234836 2.855520 4.824538 7.280977 26 C 3.702422 4.172065 4.422267 11.349924 4.319129 27 C 4.082601 4.502883 5.190445 11.583371 4.515769 28 C 5.068642 4.942450 6.532368 12.913064 5.204909 29 C 5.672144 5.102392 7.190759 13.960866 5.690988 30 C 5.400660 4.801346 6.662699 13.776153 5.528886 31 C 4.468223 4.327029 5.338297 12.531460 4.866900 32 H 2.092483 2.143155 6.809790 10.745132 1.076927 33 H 3.226194 2.143898 6.093643 12.474022 3.137068 34 H 3.386205 5.292447 2.029876 8.173676 4.614577 35 H 5.083515 5.901814 3.315722 10.920556 6.032975 36 H 7.280610 8.951939 3.338919 7.695964 8.525909 37 H 7.417127 9.360803 4.060841 5.622468 8.649288 38 H 8.652658 10.755469 5.819689 3.476950 9.817536 39 H 7.104901 9.359870 4.870880 3.484930 8.220407 40 H 5.547808 7.728868 2.501245 5.639060 6.797911 41 H 3.997238 4.827207 4.948720 10.815931 4.534248 42 H 6.587883 5.791803 8.259845 14.972014 6.464841 43 H 6.157868 5.301350 7.411679 14.657462 6.202113 44 H 3.273985 3.914150 3.771812 10.651409 4.104320 45 H 2.579391 4.189954 2.672781 8.938127 3.785601 46 H 5.611659 7.032299 2.938081 9.551390 6.683992 47 H 6.658579 7.847836 3.447451 10.482968 7.723542 48 H 5.917162 6.798905 4.142300 11.246142 6.789027 11 12 13 14 15 11 C 0.000000 12 C 2.509317 0.000000 13 C 3.417010 1.547131 0.000000 14 C 4.702724 2.531743 1.561684 0.000000 15 C 5.857276 3.896304 2.547961 1.528990 0.000000 16 C 5.373634 2.892303 2.506842 1.498933 2.477763 17 C 7.071910 4.645298 4.779220 3.903464 4.685969 18 C 6.696397 4.258310 4.247275 3.658521 4.333320 19 C 10.704088 8.841531 8.904990 8.891483 9.204050 20 C 7.523701 5.235874 5.261311 4.916217 5.447503 21 C 8.466606 6.264433 6.496361 6.126540 6.741790 22 C 9.421264 7.344337 7.562037 7.319299 7.844870 23 C 9.536680 7.549482 7.604673 7.516058 7.880208 24 C 8.707767 6.719683 6.581174 6.570230 6.810067 25 C 7.670193 5.523509 5.328673 5.212383 5.507935 26 C 3.259577 2.525757 1.516942 2.515469 3.006577 27 C 3.943395 3.625354 2.523348 3.559687 3.579269 28 C 4.531418 4.763610 3.792509 4.700364 4.584040 29 C 4.582523 5.102007 4.331932 5.070093 5.086026 30 C 3.997550 4.386579 3.831881 4.401446 4.703009 31 C 3.290456 3.086999 2.547861 3.127860 3.706375 32 H 3.117412 4.442468 5.132783 6.640828 7.573764 33 H 1.077581 2.830809 3.658655 4.710755 5.873560 34 H 4.603822 2.599591 1.920302 2.527241 3.068531 35 H 4.668658 2.762391 2.159379 1.090497 2.156211 36 H 7.948895 5.591244 5.831084 4.937202 5.689525 37 H 8.606998 6.406875 6.778181 6.291635 7.028652 38 H 10.224381 8.199062 8.518457 8.249793 8.826465 39 H 9.038499 7.190239 6.928461 7.044311 7.142312 40 H 7.165295 5.052479 4.618425 4.582866 4.722814 41 H 4.418916 3.873279 2.715414 3.788709 3.673326 42 H 5.406055 6.148931 5.411194 6.114202 6.043589 43 H 4.481876 5.046262 4.675624 5.087250 5.452003 44 H 2.665281 1.087371 2.178341 2.673579 4.141079 45 H 3.283897 1.087796 2.157248 2.833815 4.199317 46 H 6.142430 4.161610 2.760305 2.154093 1.087939 47 H 6.760165 4.691465 3.500068 2.167303 1.088796 48 H 5.807288 4.236013 2.801845 2.164204 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425948 0.000000 18 C 2.222531 1.366979 0.000000 19 C 7.718657 6.598876 5.687419 0.000000 20 C 3.585554 2.530012 1.466033 4.221496 0.000000 21 C 4.709605 3.022238 2.496053 3.710368 1.397613 22 C 5.960954 4.396493 3.763634 2.447630 2.416319 23 C 6.306992 5.195614 4.259290 1.428143 2.793356 24 C 5.522065 4.930396 3.751827 2.449289 2.415923 25 C 4.142010 3.752919 2.477636 3.712934 1.397103 26 C 3.835440 6.193532 5.732064 10.293995 6.750869 27 C 4.835424 7.200558 6.552126 10.588591 7.393994 28 C 6.077598 8.476342 7.895245 11.935623 8.770046 29 C 6.520154 8.906924 8.515473 12.944957 9.535626 30 C 5.821396 8.120811 7.908217 12.713308 9.053145 31 C 4.491680 6.768274 6.556174 11.450704 7.717561 32 H 7.019693 8.422377 7.637288 9.956399 7.914570 33 H 5.498929 7.237834 7.041693 11.446237 8.022467 34 H 2.529529 4.276017 3.264137 7.120423 3.851906 35 H 2.116087 4.252491 4.323022 9.779629 5.689174 36 H 3.481327 1.075996 2.203985 6.591168 2.927959 37 H 4.814710 2.731878 2.718731 4.574228 2.152967 38 H 6.848460 5.060200 4.636395 2.663076 3.397059 39 H 6.161829 5.866969 4.619037 2.666462 3.396349 40 H 3.756421 4.016535 2.671388 4.586390 2.141197 41 H 4.860411 7.124717 6.299078 9.863521 6.960322 42 H 7.577900 9.966624 9.587983 13.969952 10.605017 43 H 6.461968 8.660870 8.591054 13.577577 9.806454 44 H 3.060646 4.679190 4.609147 9.551232 5.750787 45 H 2.612779 3.914326 3.434827 7.857914 4.297180 46 H 2.746476 4.795078 4.156529 8.492977 5.033044 47 H 2.700448 4.527337 4.398562 9.380565 5.562967 48 H 3.426825 5.714406 5.382069 10.167975 6.485985 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405171 1.397837 0.000000 24 C 2.778974 2.417168 1.396743 0.000000 25 C 2.406672 2.780412 2.406082 1.382418 0.000000 26 C 8.006667 9.053823 9.029143 7.937187 6.724625 27 C 8.714635 9.636392 9.416432 8.208624 7.112122 28 C 10.091453 11.018775 10.782681 9.556804 8.478934 29 C 10.813028 11.837516 11.731345 10.566194 9.410995 30 C 10.258576 11.376278 11.430738 10.364175 9.128704 31 C 8.899508 10.035821 10.143977 9.126282 7.864560 32 H 8.766023 9.322593 9.097204 8.271862 7.647243 33 H 8.957841 10.007874 10.220102 9.409972 8.288960 34 H 5.171690 6.047426 5.879112 4.757023 3.587541 35 H 6.790274 8.055139 8.380810 7.520619 6.149018 36 H 2.920050 4.238671 5.259873 5.269708 4.275335 37 H 1.081307 2.128750 3.380929 3.860036 3.390231 38 H 2.142267 1.080353 2.148092 3.394237 3.860717 39 H 3.859348 3.394565 2.147287 1.080395 2.142612 40 H 3.382827 3.860290 3.387278 2.139824 1.079925 41 H 8.304869 9.114429 8.760742 7.496212 6.497256 42 H 11.888677 12.904811 12.773497 11.588943 10.452458 43 H 10.959252 12.127260 12.267993 11.252411 9.987107 44 H 6.678115 7.855362 8.218758 7.485563 6.241763 45 H 5.250999 6.309970 6.565134 5.828702 4.665873 46 H 6.391668 7.365591 7.231895 6.067345 4.845238 47 H 6.770559 7.910614 8.043854 7.063491 5.760890 48 H 7.795442 8.883847 8.868090 7.746081 6.474122 26 27 28 29 30 26 C 0.000000 27 C 1.390670 0.000000 28 C 2.398948 1.382768 0.000000 29 C 2.815017 2.423812 1.382615 0.000000 30 C 2.436440 2.783116 2.378411 1.387518 0.000000 31 C 1.389479 2.373346 2.712962 2.384856 1.379955 32 H 5.219426 5.217228 5.837778 6.422021 6.417155 33 H 3.299308 4.156581 4.572491 4.310167 3.475492 34 H 3.183450 3.589335 4.971563 5.853310 5.616068 35 H 2.703276 3.936440 4.873775 4.939418 4.025424 36 H 7.237560 8.269537 9.538202 9.933383 9.099107 37 H 8.289458 9.135508 10.493348 11.097842 10.419915 38 H 10.022245 10.651957 12.034649 12.820127 12.310105 39 H 8.176205 8.266808 9.568492 10.673096 10.610338 40 H 5.921039 6.188320 7.535738 8.523170 8.337581 41 H 2.139505 1.078136 2.143350 3.396540 3.861150 42 H 3.894344 3.393716 2.137983 1.079631 2.159458 43 H 3.399033 3.862469 3.373385 2.160343 1.079988 44 H 2.875955 4.168958 5.145540 5.204533 4.236045 45 H 3.446103 4.434955 5.672241 6.126203 5.453388 46 H 3.356472 3.618637 4.725427 5.487649 5.321945 47 H 3.999987 4.622940 5.535472 5.919120 5.450329 48 H 2.665009 3.048422 3.806689 4.220458 3.951944 31 32 33 34 35 31 C 0.000000 32 H 5.842066 0.000000 33 H 2.878322 4.148066 0.000000 34 H 4.418742 5.252764 5.157662 0.000000 35 H 2.790460 7.032626 4.431293 3.528539 0.000000 36 H 7.750767 9.266310 8.091087 5.310242 5.194030 37 H 9.043755 9.166702 9.002284 5.702517 6.803454 38 H 10.955839 10.101288 10.795690 7.067837 8.924630 39 H 9.443254 8.329432 9.800393 5.026441 8.055880 40 H 7.130384 7.186490 7.784683 2.795110 5.600115 41 H 3.357016 5.088622 4.841850 3.145974 4.416484 42 H 3.376704 7.120547 5.082376 6.901657 5.937954 43 H 2.127781 7.110696 3.742453 6.533505 4.513848 44 H 2.948546 5.147013 2.581337 3.520656 2.464844 45 H 4.132119 4.646100 3.732583 2.361675 3.245292 46 H 4.347510 7.416343 6.336787 2.607466 3.053053 47 H 4.501501 8.586323 6.694037 3.903131 2.518050 48 H 3.199142 7.636117 5.733051 3.698577 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.297326 0.000000 38 H 4.700353 2.456133 0.000000 39 H 6.281188 4.940366 4.283844 0.000000 40 H 4.740903 4.280255 4.940613 2.472536 0.000000 41 H 8.198170 8.838637 10.154388 7.449990 5.522580 42 H 10.988217 12.176601 13.891926 11.657836 9.544997 43 H 9.585824 11.034298 13.026342 11.553155 9.242391 44 H 5.546375 6.652818 8.645513 8.045750 5.849772 45 H 4.817923 5.401810 7.141705 6.379118 4.346090 46 H 5.810448 6.835989 8.392450 6.285560 3.953864 47 H 5.427311 6.972946 8.846522 7.466347 5.083408 48 H 6.717011 8.086084 9.876421 7.999700 5.623508 41 42 43 44 45 41 H 0.000000 42 H 4.275476 0.000000 43 H 4.940532 2.521901 0.000000 44 H 4.625727 6.213760 4.689097 0.000000 45 H 4.473092 7.183210 6.118069 1.769818 0.000000 46 H 3.387574 6.440818 6.183985 4.647826 4.310869 47 H 4.739898 6.824252 6.074703 4.784598 4.893256 48 H 3.332779 5.111088 4.706344 4.428275 4.766205 46 47 48 46 H 0.000000 47 H 1.771216 0.000000 48 H 1.766830 1.768458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395118 0.0704355 0.0655763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3171664392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2773637681 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000018 -0.000001 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000785 -0.000001476 -0.000000376 2 9 -0.000000260 0.000000618 -0.000001360 3 9 0.000000020 0.000002763 0.000003228 4 8 0.000000274 0.000001224 -0.000003570 5 7 -0.000005366 -0.000005209 0.000000190 6 7 -0.000006104 0.000003479 0.000001290 7 7 -0.000000286 0.000003200 0.000001968 8 7 -0.000001217 -0.000002165 -0.000001459 9 7 -0.000000017 -0.000001002 0.000002151 10 6 -0.000000325 0.000003027 -0.000000958 11 6 0.000003376 -0.000003534 0.000003896 12 6 0.000001694 0.000000454 0.000000031 13 6 0.000002311 -0.000000101 0.000000588 14 6 0.000003536 -0.000000038 0.000000671 15 6 0.000001052 -0.000002095 -0.000002326 16 6 0.000001989 -0.000001299 0.000000445 17 6 -0.000002716 -0.000003708 -0.000002062 18 6 0.000000667 0.000000955 -0.000000526 19 6 -0.000005479 0.000003173 -0.000003874 20 6 0.000002158 -0.000000691 0.000000820 21 6 -0.000002580 -0.000001093 -0.000001153 22 6 -0.000001168 -0.000000011 0.000000071 23 6 0.000002042 -0.000000797 0.000000256 24 6 -0.000002473 0.000000778 0.000000007 25 6 0.000000707 -0.000000268 0.000002445 26 6 0.000001888 0.000000056 -0.000003584 27 6 0.000000321 0.000003855 -0.000002279 28 6 0.000002591 -0.000000737 0.000001597 29 6 0.000002688 -0.000000904 0.000001899 30 6 0.000001612 0.000001035 -0.000000451 31 6 0.000000625 -0.000002935 0.000000009 32 1 -0.000001355 0.000002069 0.000002192 33 1 -0.000001212 0.000000416 0.000000993 34 1 -0.000000975 -0.000000050 0.000004334 35 1 0.000001566 0.000000004 -0.000001331 36 1 -0.000001124 -0.000001378 -0.000000579 37 1 -0.000002164 -0.000002051 -0.000001124 38 1 -0.000001948 -0.000000756 0.000000218 39 1 -0.000000024 0.000000690 0.000000744 40 1 0.000000479 -0.000000412 0.000000676 41 1 0.000001300 0.000001566 0.000000696 42 1 0.000001927 0.000001914 -0.000000332 43 1 0.000000651 0.000000613 -0.000001027 44 1 -0.000002418 0.000000689 0.000000223 45 1 -0.000000760 -0.000000101 0.000000366 46 1 0.000001912 0.000000616 0.000000137 47 1 0.000001465 -0.000000695 -0.000001680 48 1 0.000001907 0.000000312 -0.000002092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006104 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004732 RMS 0.000001151 Search for a local minimum. Step number 204 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 DE= 8.86D-10 DEPred=-7.18D-12 R=-1.23D+02 Trust test=-1.23D+02 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00015 0.00162 0.00292 0.00328 Eigenvalues --- 0.00412 0.00627 0.00649 0.00794 0.00936 Eigenvalues --- 0.01279 0.01451 0.01625 0.01714 0.01828 Eigenvalues --- 0.01896 0.01929 0.02066 0.02105 0.02149 Eigenvalues --- 0.02151 0.02172 0.02181 0.02225 0.02253 Eigenvalues --- 0.02305 0.02345 0.02360 0.02485 0.02521 Eigenvalues --- 0.02714 0.02836 0.03218 0.03464 0.03874 Eigenvalues --- 0.04075 0.04445 0.04724 0.05086 0.05172 Eigenvalues --- 0.05384 0.05552 0.05603 0.05901 0.06265 Eigenvalues --- 0.07209 0.07552 0.08150 0.08280 0.10469 Eigenvalues --- 0.10676 0.12334 0.12614 0.12897 0.13269 Eigenvalues --- 0.13721 0.13930 0.14251 0.14740 0.14957 Eigenvalues --- 0.15164 0.15228 0.15674 0.15766 0.16015 Eigenvalues --- 0.16343 0.16828 0.18121 0.18903 0.19295 Eigenvalues --- 0.19420 0.19715 0.20803 0.20985 0.21780 Eigenvalues --- 0.21928 0.22212 0.22301 0.23280 0.23758 Eigenvalues --- 0.24202 0.24733 0.25047 0.25416 0.26409 Eigenvalues --- 0.26789 0.27695 0.28562 0.28950 0.30626 Eigenvalues --- 0.31315 0.31866 0.34064 0.34469 0.35077 Eigenvalues --- 0.35844 0.36341 0.37443 0.39642 0.39726 Eigenvalues --- 0.40889 0.41536 0.41912 0.42807 0.43514 Eigenvalues --- 0.44617 0.45091 0.45822 0.46052 0.46337 Eigenvalues --- 0.46982 0.47386 0.47921 0.48375 0.49142 Eigenvalues --- 0.49410 0.49717 0.49973 0.51017 0.51605 Eigenvalues --- 0.52646 0.53502 0.54813 0.55826 0.56280 Eigenvalues --- 0.58193 0.59187 0.59768 0.61500 0.62328 Eigenvalues --- 0.62779 0.63463 0.63719 0.66917 0.68090 Eigenvalues --- 0.71630 0.75196 1.32865 Eigenvalue 1 is 3.08D-09 Eigenvector: D55 D54 D56 D58 D61 1 -0.29398 -0.29119 -0.29034 -0.26047 -0.26007 D57 D60 D59 D62 D13 1 -0.25769 -0.25728 -0.25683 -0.25643 -0.22652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.06241564D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.99470. Iteration 1 RMS(Cart)= 0.00010884 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 3.27787 0.00000 0.00001 -0.00001 0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00001 -0.00001 3.23834 R3 2.56660 0.00000 0.00000 0.00000 0.00001 2.56660 R4 2.53122 -0.00000 -0.00001 0.00001 -0.00000 2.53122 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00001 2.64682 R6 1.83136 0.00000 0.00001 -0.00002 -0.00001 1.83135 R7 2.54717 -0.00000 -0.00001 0.00001 0.00000 2.54718 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00001 2.54392 R9 2.71739 -0.00000 -0.00001 -0.00001 -0.00002 2.71737 R10 2.49112 0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00001 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 -0.00000 -0.00000 -0.00001 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00001 2.60014 R15 2.18950 0.00000 0.00000 -0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05483 0.00000 0.00001 -0.00000 0.00001 2.05484 R20 2.05564 0.00000 0.00000 -0.00001 -0.00001 2.05563 R21 2.95116 -0.00000 -0.00001 -0.00001 -0.00002 2.95114 R22 2.86661 0.00000 0.00001 0.00000 0.00001 2.86662 R23 2.88937 0.00000 0.00001 0.00002 0.00002 2.88940 R24 2.83257 0.00000 0.00001 0.00000 0.00001 2.83258 R25 2.06074 -0.00000 0.00000 -0.00002 -0.00002 2.06073 R26 2.05591 -0.00000 -0.00000 0.00001 0.00001 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00001 -0.00000 2.05703 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58321 R30 2.03334 0.00000 0.00000 0.00000 0.00001 2.03334 R31 2.77040 0.00000 0.00000 -0.00001 -0.00001 2.77039 R32 2.69880 -0.00000 -0.00001 0.00002 0.00001 2.69881 R33 2.64111 -0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 -0.00001 -0.00001 2.64013 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04338 R37 2.64153 0.00000 0.00000 0.00001 0.00001 2.64154 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00001 0.00000 2.63946 R40 2.61239 -0.00000 -0.00001 0.00000 -0.00001 2.61239 R41 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04166 R42 2.04076 -0.00000 -0.00000 0.00001 0.00001 2.04077 R43 2.62799 -0.00000 -0.00000 0.00000 -0.00000 2.62798 R44 2.62574 0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00001 0.00001 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 0.00000 0.00000 2.03739 R47 2.61276 -0.00000 -0.00000 -0.00001 -0.00001 2.61275 R48 2.62203 -0.00000 -0.00000 -0.00001 -0.00001 2.62202 R49 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00001 -0.00001 2.60773 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00001 -0.00000 1.56067 A2 1.86475 -0.00000 -0.00001 -0.00002 -0.00003 1.86472 A3 1.91597 -0.00000 -0.00001 -0.00000 -0.00001 1.91596 A4 2.11966 0.00000 0.00001 -0.00001 0.00000 2.11966 A5 2.24491 0.00000 0.00000 0.00001 0.00001 2.24492 A6 1.78091 0.00000 0.00001 0.00000 0.00001 1.78092 A7 1.78369 -0.00000 -0.00001 -0.00000 -0.00001 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00001 -0.00001 1.95956 A9 2.01601 -0.00000 -0.00000 0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92815 0.00000 0.00001 0.00001 0.00002 1.92817 A13 2.13674 -0.00000 -0.00000 0.00000 -0.00000 2.13674 A14 2.21825 -0.00000 -0.00001 -0.00001 -0.00001 2.21824 A15 1.97405 -0.00000 0.00000 0.00001 0.00001 1.97406 A16 1.88671 -0.00000 -0.00000 0.00000 0.00000 1.88672 A17 1.87851 0.00000 0.00000 -0.00002 -0.00002 1.87849 A18 1.92569 0.00000 0.00000 0.00001 0.00002 1.92571 A19 1.89643 0.00000 -0.00000 -0.00001 -0.00001 1.89643 A20 1.90080 -0.00000 -0.00000 0.00000 -0.00000 1.90080 A21 1.92038 0.00000 0.00001 -0.00000 0.00000 1.92038 A22 1.92719 0.00000 -0.00000 0.00001 0.00000 1.92719 A23 1.86250 0.00000 0.00001 -0.00000 0.00001 1.86251 A24 1.90329 -0.00000 -0.00001 -0.00001 -0.00002 1.90327 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 0.00000 0.00001 1.91250 A27 1.93822 -0.00000 0.00000 0.00002 0.00002 1.93824 A28 1.91926 0.00000 0.00001 0.00001 0.00002 1.91928 A29 1.87951 -0.00000 -0.00002 -0.00001 -0.00002 1.87949 A30 1.91684 -0.00000 0.00001 -0.00002 -0.00001 1.91683 A31 1.91403 0.00000 -0.00000 -0.00001 -0.00001 1.91402 A32 1.89514 -0.00000 -0.00000 0.00001 0.00000 1.89515 A33 1.91374 -0.00000 -0.00001 -0.00002 -0.00003 1.91371 A34 1.93112 0.00000 0.00000 0.00001 0.00001 1.93113 A35 1.92709 -0.00000 -0.00000 0.00000 0.00000 1.92709 A36 1.90099 0.00000 0.00001 -0.00000 0.00000 1.90099 A37 1.89440 0.00000 0.00001 0.00001 0.00001 1.89442 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000639 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-8.648397D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905047 8.064198 6.675667 2 9 0 -1.752019 11.004222 3.035871 3 9 0 2.296360 9.258747 -0.100002 4 8 0 1.182274 8.323073 4.443811 5 7 0 1.088890 11.261551 5.002156 6 7 0 2.345436 11.046983 5.440227 7 7 0 2.230174 12.965979 4.247730 8 7 0 -0.469189 7.321311 6.504832 9 7 0 3.560880 4.031940 12.060112 10 6 0 2.985853 12.095733 4.962991 11 6 0 1.043360 12.403366 4.290545 12 6 0 0.041240 10.303145 5.229408 13 6 0 0.060705 9.131442 4.219287 14 6 0 -1.251263 8.299434 4.378432 15 6 0 -1.236473 7.071029 3.468129 16 6 0 -1.416674 7.872538 5.805742 17 6 0 -2.172825 7.350826 8.051011 18 6 0 -0.872624 7.022467 7.785896 19 6 0 2.813109 4.542668 11.337320 20 6 0 0.073884 6.393681 8.712174 21 6 0 -0.174436 6.353199 10.086955 22 6 0 0.717490 5.746354 10.949433 23 6 0 1.888275 5.170169 10.448201 24 6 0 2.150258 5.213741 9.076939 25 6 0 1.249541 5.820229 8.221397 26 6 0 0.169115 9.642169 2.795018 27 6 0 1.207121 9.216962 1.973006 28 6 0 1.289326 9.683983 0.674092 29 6 0 0.369519 10.570327 0.144983 30 6 0 -0.666648 11.007011 0.957918 31 6 0 -0.744618 10.537893 2.253339 32 1 0 4.037289 12.242169 5.144144 33 1 0 0.133727 12.770157 3.844210 34 1 0 1.064368 7.914940 5.314844 35 1 0 -2.087810 8.945291 4.109685 36 1 0 -2.732646 7.191709 8.956028 37 1 0 -1.064197 6.816941 10.490064 38 1 0 0.522067 5.720968 12.011663 39 1 0 3.056871 4.769946 8.691768 40 1 0 1.444510 5.849885 7.159629 41 1 0 1.945743 8.532802 2.358680 42 1 0 0.472500 10.911474 -0.874144 43 1 0 -1.409152 11.707103 0.604461 44 1 0 -0.910964 10.826163 5.183139 45 1 0 0.174226 9.901056 6.231371 46 1 0 -0.370002 6.454992 3.699097 47 1 0 -2.138768 6.478101 3.608774 48 1 0 -1.178114 7.372940 2.423930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818852 0.000000 3 F 8.625038 5.410153 0.000000 4 O 4.664161 4.216744 4.771049 0.000000 5 N 5.382865 3.464572 5.612595 2.992510 0.000000 6 N 6.163675 4.750989 5.821884 3.124976 1.347907 7 N 7.502855 4.601626 5.714081 4.763729 2.185581 8 N 2.552346 5.219499 7.417934 2.824653 4.495679 9 N 9.330571 12.580800 13.296124 9.059781 10.401575 10 C 7.340929 5.229973 5.844466 4.213716 2.072647 11 C 6.333017 3.368375 5.543964 4.085533 1.346182 12 C 3.973054 2.918714 5.880386 2.416569 1.437968 13 C 3.996060 2.862472 4.865246 1.400639 2.491468 14 C 2.840356 3.060900 5.793297 2.434531 3.826158 15 C 3.749510 3.990319 5.477096 2.893079 5.032000 16 C 1.734577 4.194292 7.112384 2.968564 4.290572 17 C 1.713656 6.219004 9.489615 5.021340 5.935324 18 C 2.539400 6.260227 8.788105 4.133246 5.437515 19 C 8.174930 11.467613 12.382277 8.029419 9.394181 20 C 3.976432 7.537335 9.529032 4.813523 6.204081 21 C 4.692615 8.592937 10.877552 6.129123 7.179352 22 C 6.063023 9.816727 11.701271 7.012748 8.119448 23 C 6.751544 10.110913 11.320229 6.818500 8.209955 24 C 6.280709 9.233198 10.029939 5.663110 7.369285 25 C 4.968428 7.922930 9.064486 4.531988 6.324342 26 C 5.196143 2.367267 3.612938 2.342013 2.887878 27 C 6.352465 3.616696 2.342125 2.627647 3.656510 28 C 7.499025 4.070726 1.339464 4.009278 4.610968 29 C 7.723555 3.611982 2.343710 4.918398 4.958569 30 C 6.809056 2.344339 3.599310 4.772157 4.416170 31 C 5.508503 1.358188 4.052404 3.662855 3.382518 32 H 8.246031 6.284378 6.279547 4.899069 3.110439 33 H 6.276731 2.707023 5.706469 4.608202 2.128161 34 H 4.198854 4.761241 5.713509 0.969110 3.361276 35 H 2.833455 2.346280 6.086104 3.345481 4.031499 36 H 2.447652 7.109511 10.562917 6.080024 6.841115 37 H 4.415201 8.577378 11.375643 6.623613 7.382918 38 H 6.760820 10.660633 12.741916 8.029895 8.952795 39 H 7.103606 9.694369 9.900653 5.846706 7.721860 40 H 4.904696 7.334192 8.065249 3.682540 5.836718 41 H 6.510463 4.498883 2.587479 2.230390 3.894641 42 H 8.747254 4.499478 2.580168 5.956865 5.918901 43 H 7.236575 2.554086 4.496836 5.736528 5.077248 44 H 3.719202 2.312971 6.376150 3.345700 2.054685 45 H 3.612944 3.890837 6.708375 2.588738 2.049031 46 H 4.227998 4.800556 5.422517 2.540451 5.189348 47 H 3.536767 4.578598 6.415401 3.889798 5.936386 48 H 4.640841 3.726935 4.690253 3.248708 5.187277 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789167 6.651567 0.000000 9 N 9.721677 11.942409 7.610687 0.000000 10 C 1.318243 1.356458 6.091772 10.757534 0.000000 11 C 2.203848 1.314114 5.746142 11.695506 2.078486 12 C 2.430443 3.584105 3.283074 9.918387 3.457614 13 C 3.221799 4.405801 2.963288 9.986726 4.230438 14 C 4.648944 5.823585 2.467780 10.018804 5.718982 15 C 5.703284 6.883012 3.142122 10.299166 6.731292 16 C 4.936008 6.455234 1.300117 8.868110 6.158559 17 C 6.394720 8.085870 2.300851 7.743596 7.659110 18 C 5.661696 7.580983 1.375934 6.846031 6.970987 19 C 8.792073 11.025166 6.468948 1.158634 9.884873 20 C 6.125259 8.232614 2.455155 5.380116 7.419523 21 C 7.069190 9.143717 3.722328 4.820184 8.319804 22 C 7.816536 9.966144 4.862425 3.501098 9.016517 23 C 7.734710 9.966814 5.072988 2.586780 8.902564 24 C 6.876807 9.133720 4.233094 3.505115 8.061302 25 C 6.021200 8.234890 2.855499 4.824521 7.281067 26 C 3.702297 4.172056 4.422277 11.349921 4.319039 27 C 4.082444 4.502902 5.190467 11.583365 4.515663 28 C 5.068449 4.942427 6.532390 12.913056 5.204747 29 C 5.671953 5.102325 7.190772 13.960859 5.690805 30 C 5.400494 4.801250 6.662704 13.776151 5.528715 31 C 4.468094 4.326961 5.338300 12.531462 4.866775 32 H 2.092487 2.143157 6.809893 10.745484 1.076929 33 H 3.226183 2.143891 6.093631 12.474088 3.137060 34 H 3.386229 5.292526 2.029843 8.173671 4.614643 35 H 5.083416 5.901693 3.315716 10.920532 6.032866 36 H 7.280859 8.952086 3.338921 7.695969 8.526138 37 H 7.417527 9.361105 4.060850 5.622509 8.649687 38 H 8.653027 10.755764 5.819697 3.477002 9.817925 39 H 7.104917 9.359907 4.870858 3.484885 8.220460 40 H 5.547778 7.728856 2.501219 5.639032 6.797909 41 H 3.997097 4.827263 4.948755 10.815924 4.534174 42 H 6.587680 5.791718 8.259862 14.972009 6.464638 43 H 6.157704 5.301215 7.411686 14.657466 6.201926 44 H 3.273988 3.914148 3.771740 10.651367 4.104322 45 H 2.579382 4.189929 2.672797 8.938130 3.785584 46 H 5.611730 7.032416 2.938111 9.551418 6.684097 47 H 6.658602 7.847833 3.447557 10.483072 7.723563 48 H 5.917097 6.798879 4.142342 11.246170 6.788978 11 12 13 14 15 11 C 0.000000 12 C 2.509310 0.000000 13 C 3.417042 1.547130 0.000000 14 C 4.702689 2.531716 1.561674 0.000000 15 C 5.857288 3.896310 2.547982 1.529003 0.000000 16 C 5.373639 2.892323 2.506856 1.498938 2.477765 17 C 7.071995 4.645398 4.779263 3.903456 4.685920 18 C 6.696458 4.258360 4.247303 3.658527 4.333342 19 C 10.704188 8.841547 8.904998 8.891487 9.204123 20 C 7.523762 5.235899 5.261325 4.916221 5.447553 21 C 8.466754 6.264532 6.496419 6.126550 6.741814 22 C 9.421401 7.344410 7.562080 7.319307 7.844911 23 C 9.536758 7.549489 7.604674 7.516056 7.880274 24 C 8.707784 6.719634 6.581140 6.570222 6.810154 25 C 7.670189 5.523452 5.328635 5.212375 5.508023 26 C 3.259619 2.525766 1.516950 2.515475 3.006579 27 C 3.943472 3.625358 2.523363 3.559717 3.579326 28 C 4.531476 4.763610 3.792521 4.700394 4.584085 29 C 4.582551 5.102012 4.331940 5.070107 5.086020 30 C 3.997541 4.386588 3.831883 4.401440 4.702959 31 C 3.290450 3.087016 2.547862 3.127845 3.706317 32 H 3.117407 4.442464 5.132758 6.640802 7.573789 33 H 1.077582 2.830808 3.658724 4.710728 5.873580 34 H 4.603868 2.599541 1.920277 2.527222 3.068617 35 H 4.668535 2.762319 2.159347 1.090489 2.156207 36 H 7.948983 5.591349 5.831131 4.937198 5.689475 37 H 8.607206 6.407037 6.778272 6.291647 7.028642 38 H 10.224572 8.199179 8.518528 8.249812 8.826499 39 H 9.038479 7.190150 6.928402 7.044301 7.142421 40 H 7.165241 5.052370 4.618349 4.582853 4.722926 41 H 4.419012 3.873283 2.715436 3.788761 3.673439 42 H 5.406073 6.148934 5.411204 6.114219 6.043587 43 H 4.481831 5.046273 4.675626 5.087239 5.451936 44 H 2.665272 1.087374 2.178355 2.673522 4.141044 45 H 3.283863 1.087792 2.157238 2.833831 4.199361 46 H 6.142521 4.161641 2.760343 2.154085 1.087942 47 H 6.760142 4.691466 3.500089 2.167323 1.088798 48 H 5.807270 4.235992 2.801840 2.164213 1.088535 16 17 18 19 20 16 C 0.000000 17 C 2.425939 0.000000 18 C 2.222526 1.366978 0.000000 19 C 7.718644 6.598873 5.687411 0.000000 20 C 3.585544 2.530013 1.466029 4.221492 0.000000 21 C 4.709600 3.022232 2.496048 3.710372 1.397614 22 C 5.960946 4.396488 3.763628 2.447638 2.416317 23 C 6.306973 5.195606 4.259277 1.428149 2.793347 24 C 5.522041 4.930386 3.751813 2.449293 2.415914 25 C 4.141988 3.752912 2.477624 3.712935 1.397096 26 C 3.835464 6.193577 5.732096 10.294006 6.750887 27 C 4.835457 7.200600 6.552163 10.588607 7.394019 28 C 6.077631 8.476382 7.895280 11.935639 8.770071 29 C 6.520180 8.906962 8.515502 12.944969 9.535645 30 C 5.821414 8.120851 7.908243 12.713317 9.053159 31 C 4.491697 6.768321 6.556203 11.450715 7.717576 32 H 7.019765 8.422625 7.637498 9.956725 7.914810 33 H 5.498912 7.237852 7.041702 11.446282 8.022475 34 H 2.529496 4.276009 3.264130 7.120431 3.851900 35 H 2.116089 4.252481 4.323015 9.779612 5.689160 36 H 3.481323 1.075999 2.203981 6.591158 2.927956 37 H 4.814706 2.731862 2.718725 4.574238 2.152968 38 H 6.848462 5.060202 4.636396 2.663081 3.397063 39 H 6.161804 5.866961 4.619025 2.666463 3.396342 40 H 3.756396 4.016528 2.671380 4.586391 2.141197 41 H 4.860456 7.124766 6.299125 9.863542 6.960357 42 H 7.577928 9.966662 9.588014 13.969968 10.605038 43 H 6.461987 8.660916 8.591082 13.577588 9.806470 44 H 3.060602 4.679204 4.609113 9.551177 5.750731 45 H 2.612855 3.914513 3.434926 7.857910 4.297223 46 H 2.746436 4.794981 4.156511 8.493034 5.033064 47 H 2.700470 4.527281 4.398614 9.380694 5.563061 48 H 3.426829 5.714366 5.382084 10.168029 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405169 1.397841 0.000000 24 C 2.778974 2.417174 1.396744 0.000000 25 C 2.406673 2.780417 2.406079 1.382415 0.000000 26 C 8.006728 9.053871 9.029148 7.937155 6.724592 27 C 8.714700 9.636446 9.416445 8.208602 7.112101 28 C 10.091517 11.018827 10.782693 9.556783 8.478914 29 C 10.813087 11.837565 11.731352 10.566167 9.410968 30 C 10.258633 11.376323 11.430741 10.364142 9.128670 31 C 8.899568 10.035869 10.143981 9.126249 7.864524 32 H 8.766412 9.322985 9.097497 8.272035 7.647374 33 H 8.957912 10.007936 10.220125 9.409956 8.288927 34 H 5.171722 6.047452 5.879111 4.756994 3.587499 35 H 6.790265 8.055127 8.380787 7.520592 6.148992 36 H 2.920023 4.238650 5.259859 5.269699 4.275331 37 H 1.081308 2.128752 3.380931 3.860037 3.390231 38 H 2.142273 1.080355 2.148096 3.394243 3.860724 39 H 3.859350 3.394573 2.147289 1.080397 2.142612 40 H 3.382831 3.860296 3.387277 2.139822 1.079927 41 H 8.304941 9.114490 8.760762 7.496198 6.497245 42 H 11.888738 12.904862 12.773507 11.588921 10.452436 43 H 10.959312 12.127308 12.267997 11.252379 9.987074 44 H 6.678121 7.855347 8.218692 7.485455 6.241648 45 H 5.251132 6.310055 6.565128 5.828626 4.665796 46 H 6.391661 7.365607 7.231942 6.067421 4.845311 47 H 6.770600 7.910685 8.043974 7.063652 5.761052 48 H 7.795459 8.883878 8.868138 7.746142 6.474182 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398947 1.382767 0.000000 29 C 2.815017 2.423808 1.382609 0.000000 30 C 2.436438 2.783108 2.378401 1.387514 0.000000 31 C 1.389477 2.373338 2.712952 2.384851 1.379952 32 H 5.219307 5.217071 5.837549 6.421775 6.416940 33 H 3.299449 4.156774 4.572693 4.310351 3.475624 34 H 3.183445 3.589362 4.971589 5.853320 5.616060 35 H 2.703275 3.936467 4.873808 4.939439 4.025422 36 H 7.237611 8.269583 9.538247 9.933428 9.099156 37 H 8.289554 9.135604 10.493441 11.097934 10.420007 38 H 10.022322 10.652037 12.034728 12.820204 12.310182 39 H 8.176145 8.266758 9.568443 10.673041 10.610279 40 H 5.920970 6.188264 7.535687 8.523112 8.337515 41 H 2.139507 1.078138 2.143348 3.396535 3.861144 42 H 3.894345 3.393715 2.137983 1.079633 2.159452 43 H 3.399032 3.862461 3.373373 2.160335 1.079988 44 H 2.876027 4.169024 5.145615 5.204622 4.236140 45 H 3.446095 4.434921 5.672206 6.126188 5.453395 46 H 3.356502 3.618728 4.725507 5.487677 5.321931 47 H 3.999981 4.622994 5.535510 5.919093 5.450248 48 H 2.664982 3.048458 3.806720 4.220433 3.951868 31 32 33 34 35 31 C 0.000000 32 H 5.841913 0.000000 33 H 2.878431 4.148059 0.000000 34 H 4.418725 5.252838 5.157712 0.000000 35 H 2.790442 7.032520 4.431174 3.528493 0.000000 36 H 7.750822 9.266586 8.091098 5.310235 5.194026 37 H 9.043852 9.167176 9.002399 5.702569 6.803448 38 H 10.955918 10.101765 10.795794 7.067884 8.924628 39 H 9.443193 8.329524 9.800356 5.026397 8.055851 40 H 7.130314 7.186513 7.784621 2.795030 5.600088 41 H 3.357012 5.088494 4.842043 3.146026 4.416527 42 H 3.376698 7.120270 5.082551 6.901674 5.937980 43 H 2.127782 7.110467 3.742530 6.533492 4.513843 44 H 2.948643 5.147018 2.581322 3.520583 2.464741 45 H 4.132139 4.646087 3.732549 2.361574 3.245280 46 H 4.347486 7.416454 6.336885 2.607586 3.053037 47 H 4.501419 8.586356 6.694000 3.903238 2.518042 48 H 3.199054 7.636058 5.733068 3.698631 2.478225 36 37 38 39 40 36 H 0.000000 37 H 2.297268 0.000000 38 H 4.700334 2.456146 0.000000 39 H 6.281184 4.940370 4.283850 0.000000 40 H 4.740904 4.280257 4.940622 2.472534 0.000000 41 H 8.198222 8.838739 10.154473 7.449945 5.522534 42 H 10.988261 12.176693 13.892006 11.657787 9.544946 43 H 9.585880 11.034394 13.026423 11.553097 9.242328 44 H 5.546393 6.652879 8.645539 8.045618 5.849625 45 H 4.818114 5.402030 7.141842 6.378988 4.345949 46 H 5.810349 6.835945 8.392456 6.285666 3.953971 47 H 5.427250 6.972924 8.846572 7.466545 5.083612 48 H 6.716972 8.086076 9.876449 7.999779 5.623584 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940526 2.521886 0.000000 44 H 4.625780 6.213849 4.689194 0.000000 45 H 4.473044 7.183192 6.118089 1.769817 0.000000 46 H 3.387726 6.440852 6.183954 4.647812 4.310911 47 H 4.740017 6.824227 6.074595 4.784534 4.893319 48 H 3.332869 5.111071 4.706253 4.428244 4.766214 46 47 48 46 H 0.000000 47 H 1.771221 0.000000 48 H 1.766840 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395125 0.0704349 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3149816579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2751790338 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000058 -0.000028 0.000029 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. B after Tr= 0.000042 -0.000029 0.000020 Rot= 1.000000 0.000001 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001910 -0.000004070 -0.000002603 2 9 -0.000000063 -0.000000664 -0.000001730 3 9 0.000000558 0.000002152 0.000002523 4 8 0.000001459 0.000002896 -0.000007673 5 7 0.000005582 0.000001031 -0.000003202 6 7 -0.000003655 0.000002693 0.000005547 7 7 0.000000119 0.000000254 0.000004134 8 7 -0.000003428 -0.000003684 0.000001191 9 7 -0.000001847 0.000002299 0.000002943 10 6 0.000000077 0.000001437 -0.000002383 11 6 -0.000004147 0.000002966 0.000000071 12 6 -0.000001748 -0.000000056 0.000000664 13 6 0.000002053 0.000000465 -0.000003482 14 6 0.000001079 -0.000008293 -0.000002921 15 6 0.000005495 0.000000544 0.000004479 16 6 0.000001748 0.000005796 -0.000004857 17 6 -0.000001008 -0.000001199 0.000004922 18 6 0.000000654 0.000001463 -0.000003961 19 6 -0.000005367 0.000000399 -0.000009213 20 6 -0.000004288 -0.000002698 0.000002534 21 6 -0.000001638 0.000001829 -0.000000592 22 6 0.000001093 -0.000003767 -0.000000804 23 6 0.000001755 -0.000000725 0.000005113 24 6 0.000002195 0.000000296 0.000003554 25 6 0.000003153 -0.000002473 -0.000002019 26 6 0.000000446 -0.000001801 0.000000050 27 6 0.000002631 0.000001971 0.000001208 28 6 0.000005756 -0.000003881 0.000001799 29 6 0.000001696 0.000001879 -0.000002063 30 6 -0.000000730 0.000002818 -0.000001509 31 6 -0.000000864 0.000001453 0.000003884 32 1 -0.000002670 0.000001512 0.000002266 33 1 -0.000001002 -0.000000485 0.000000554 34 1 0.000001193 -0.000004423 0.000007566 35 1 -0.000003893 0.000001895 -0.000001368 36 1 -0.000000967 -0.000001742 -0.000003180 37 1 -0.000000954 -0.000001911 -0.000001068 38 1 -0.000002001 -0.000000012 -0.000001280 39 1 -0.000001555 0.000000954 0.000001354 40 1 0.000000456 0.000000834 0.000002848 41 1 0.000000232 0.000001941 0.000000717 42 1 0.000002388 0.000001170 0.000000435 43 1 0.000000116 0.000000456 -0.000000391 44 1 -0.000000966 -0.000000480 -0.000001085 45 1 -0.000002776 -0.000002680 0.000003641 46 1 0.000000528 0.000000504 -0.000002653 47 1 0.000002612 0.000000789 -0.000000839 48 1 0.000002404 0.000000346 -0.000003123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009213 RMS 0.000002795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008906 RMS 0.000001589 Search for a local minimum. Step number 205 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 DE= 9.14D-10 DEPred=-8.65D-10 R=-1.06D+00 Trust test=-1.06D+00 RLast= 5.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00083 0.00254 0.00319 0.00409 Eigenvalues --- 0.00585 0.00637 0.00691 0.00964 0.01200 Eigenvalues --- 0.01424 0.01507 0.01703 0.01762 0.01892 Eigenvalues --- 0.01916 0.02016 0.02091 0.02133 0.02149 Eigenvalues --- 0.02153 0.02173 0.02221 0.02226 0.02300 Eigenvalues --- 0.02322 0.02352 0.02374 0.02491 0.02575 Eigenvalues --- 0.02737 0.03139 0.03454 0.03840 0.04072 Eigenvalues --- 0.04249 0.04701 0.04834 0.05172 0.05245 Eigenvalues --- 0.05402 0.05543 0.05600 0.06203 0.06283 Eigenvalues --- 0.07191 0.07656 0.08193 0.08215 0.10502 Eigenvalues --- 0.11453 0.12516 0.12777 0.13013 0.13182 Eigenvalues --- 0.13766 0.13912 0.14539 0.14935 0.15150 Eigenvalues --- 0.15234 0.15541 0.15732 0.15865 0.16114 Eigenvalues --- 0.16545 0.17407 0.18593 0.18916 0.19457 Eigenvalues --- 0.19569 0.20306 0.20716 0.21392 0.21912 Eigenvalues --- 0.22008 0.22285 0.22539 0.23509 0.23780 Eigenvalues --- 0.24154 0.24870 0.25316 0.25558 0.26435 Eigenvalues --- 0.27456 0.28357 0.28667 0.29047 0.30909 Eigenvalues --- 0.31331 0.32455 0.34167 0.34546 0.34904 Eigenvalues --- 0.35924 0.36665 0.37254 0.39379 0.40547 Eigenvalues --- 0.41178 0.41581 0.42034 0.43031 0.43480 Eigenvalues --- 0.44698 0.45057 0.45702 0.45967 0.46205 Eigenvalues --- 0.46869 0.47702 0.48217 0.48474 0.49084 Eigenvalues --- 0.49296 0.49711 0.50029 0.50731 0.51637 Eigenvalues --- 0.52568 0.53500 0.54050 0.55753 0.55859 Eigenvalues --- 0.57929 0.59056 0.59576 0.61371 0.62214 Eigenvalues --- 0.62687 0.63514 0.63565 0.66197 0.66895 Eigenvalues --- 0.71336 0.75117 1.32694 Eigenvalue 1 is 3.46D-09 Eigenvector: D55 D54 D56 D58 D61 1 -0.28817 -0.28350 -0.28268 -0.25619 -0.25194 D57 D59 D60 D62 D13 1 -0.25152 -0.25070 -0.24727 -0.24645 -0.23716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.30664222D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45714 0.54286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014837 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00001 0.00001 3.27788 R2 3.23834 0.00000 0.00001 -0.00000 0.00000 3.23834 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00001 2.56660 R4 2.53122 -0.00000 0.00000 -0.00001 -0.00001 2.53121 R5 2.64682 0.00000 0.00000 -0.00001 -0.00001 2.64681 R6 1.83135 0.00001 0.00000 -0.00000 0.00000 1.83136 R7 2.54718 -0.00000 -0.00000 -0.00002 -0.00002 2.54715 R8 2.54392 0.00000 0.00000 -0.00001 -0.00000 2.54391 R9 2.71737 0.00000 0.00001 -0.00000 0.00001 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00002 0.00002 2.48333 R13 2.45687 0.00000 0.00000 -0.00001 -0.00001 2.45686 R14 2.60014 0.00000 -0.00000 0.00001 0.00001 2.60014 R15 2.18950 0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 0.00001 0.00001 2.03634 R18 2.92365 0.00000 0.00000 -0.00001 -0.00001 2.92364 R19 2.05484 0.00000 -0.00000 0.00001 0.00001 2.05484 R20 2.05563 0.00000 0.00000 -0.00000 0.00000 2.05563 R21 2.95114 0.00000 0.00001 0.00000 0.00001 2.95115 R22 2.86662 -0.00000 -0.00001 0.00001 0.00000 2.86662 R23 2.88940 -0.00000 -0.00001 0.00001 -0.00000 2.88939 R24 2.83258 0.00000 -0.00000 -0.00002 -0.00002 2.83256 R25 2.06073 0.00001 0.00001 0.00001 0.00002 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05703 0.00000 0.00000 0.00000 0.00001 2.05704 R29 2.58321 0.00000 0.00000 0.00000 0.00000 2.58321 R30 2.03334 -0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77039 0.00000 0.00000 0.00001 0.00001 2.77041 R32 2.69881 -0.00001 -0.00001 -0.00003 -0.00003 2.69878 R33 2.64111 -0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64013 0.00000 0.00001 -0.00000 0.00001 2.64014 R35 2.61005 0.00000 0.00000 0.00001 0.00001 2.61006 R36 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64154 -0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61239 -0.00000 0.00000 -0.00001 -0.00000 2.61238 R41 2.04166 -0.00000 -0.00000 -0.00001 -0.00001 2.04165 R42 2.04077 -0.00000 -0.00000 -0.00000 -0.00001 2.04076 R43 2.62798 -0.00000 0.00000 -0.00001 -0.00001 2.62798 R44 2.62573 0.00000 0.00000 0.00001 0.00001 2.62574 R45 2.61305 -0.00000 0.00000 -0.00001 -0.00001 2.61304 R46 2.03739 -0.00000 -0.00000 -0.00001 -0.00001 2.03738 R47 2.61275 0.00000 0.00001 0.00000 0.00001 2.61276 R48 2.62202 0.00000 0.00000 0.00001 0.00001 2.62203 R49 2.04021 0.00000 -0.00000 0.00001 0.00001 2.04022 R50 2.60773 0.00000 0.00000 0.00002 0.00003 2.60776 R51 2.04088 0.00000 0.00000 0.00001 0.00001 2.04089 A1 1.56067 0.00000 0.00000 0.00000 0.00001 1.56068 A2 1.86472 0.00000 0.00002 0.00001 0.00002 1.86475 A3 1.91596 0.00000 0.00001 0.00000 0.00001 1.91597 A4 2.11966 0.00000 -0.00000 0.00002 0.00002 2.11968 A5 2.24492 -0.00000 -0.00001 -0.00001 -0.00001 2.24491 A6 1.78092 -0.00000 -0.00000 0.00001 0.00001 1.78093 A7 1.78368 0.00000 0.00001 -0.00001 -0.00000 1.78368 A8 1.95956 0.00000 0.00000 -0.00001 -0.00000 1.95955 A9 2.01601 0.00000 0.00000 -0.00001 -0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 0.00001 0.00001 2.11952 A11 2.14763 -0.00000 0.00000 -0.00001 -0.00001 2.14762 A12 1.92817 -0.00000 -0.00001 -0.00000 -0.00001 1.92816 A13 2.13674 0.00000 0.00000 0.00001 0.00001 2.13675 A14 2.21824 0.00000 0.00001 -0.00001 0.00000 2.21824 A15 1.97406 -0.00000 -0.00000 -0.00000 -0.00001 1.97405 A16 1.88672 -0.00000 -0.00000 0.00001 0.00001 1.88672 A17 1.87849 0.00000 0.00001 -0.00000 0.00001 1.87850 A18 1.92571 -0.00000 -0.00001 0.00000 -0.00001 1.92570 A19 1.89643 0.00000 0.00000 0.00001 0.00001 1.89644 A20 1.90080 -0.00000 0.00000 -0.00001 -0.00001 1.90078 A21 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92038 A22 1.92719 -0.00000 -0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 -0.00000 0.00000 0.00000 1.86251 A24 1.90327 0.00000 0.00001 -0.00002 -0.00001 1.90326 A25 1.93791 -0.00000 -0.00000 0.00001 0.00000 1.93792 A26 1.91250 0.00000 -0.00000 0.00001 0.00001 1.91251 A27 1.93824 -0.00000 -0.00001 0.00001 -0.00001 1.93823 A28 1.91928 0.00000 -0.00001 -0.00001 -0.00002 1.91926 A29 1.87949 0.00000 0.00001 0.00001 0.00002 1.87951 A30 1.91683 0.00000 0.00001 -0.00001 0.00000 1.91683 A31 1.91402 0.00000 0.00001 0.00001 0.00002 1.91404 A32 1.89515 -0.00000 -0.00000 -0.00001 -0.00001 1.89513 A33 1.91371 0.00000 0.00002 -0.00000 0.00001 1.91372 A34 1.93113 -0.00000 -0.00001 -0.00001 -0.00001 1.93112 A35 1.92709 -0.00000 -0.00000 -0.00001 -0.00001 1.92708 A36 1.90099 0.00000 -0.00000 0.00001 0.00001 1.90100 A37 1.89442 -0.00000 -0.00001 0.00000 -0.00000 1.89442 A38 1.89587 0.00000 -0.00000 0.00000 0.00000 1.89588 A39 1.98504 -0.00000 -0.00000 0.00000 -0.00000 1.98504 A40 2.14215 0.00000 0.00001 -0.00001 0.00000 2.14216 A41 2.15597 0.00000 -0.00001 0.00001 0.00000 2.15597 A42 1.92917 -0.00000 -0.00000 -0.00001 -0.00001 1.92916 A43 2.11098 0.00000 -0.00000 0.00001 0.00001 2.11099 A44 2.24269 0.00000 0.00001 -0.00000 0.00000 2.24269 A45 1.99027 -0.00000 0.00000 0.00001 0.00001 1.99029 A46 2.08531 0.00000 0.00000 0.00001 0.00001 2.08532 A47 2.20754 -0.00000 -0.00000 -0.00002 -0.00002 2.20751 A48 2.11673 -0.00000 0.00000 -0.00001 -0.00001 2.11672 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07507 -0.00000 -0.00000 0.00001 0.00001 2.07507 A51 2.10858 -0.00000 0.00000 -0.00001 -0.00001 2.10858 A52 2.09496 0.00000 0.00000 -0.00001 -0.00001 2.09495 A53 2.07946 -0.00000 -0.00000 0.00002 0.00001 2.07948 A54 2.09217 0.00000 0.00000 -0.00000 0.00000 2.09217 A55 2.10306 -0.00000 -0.00001 -0.00000 -0.00001 2.10305 A56 2.08792 0.00000 0.00000 0.00001 0.00001 2.08793 A57 2.09470 0.00000 -0.00000 -0.00000 -0.00000 2.09469 A58 2.09839 -0.00000 0.00000 -0.00000 0.00000 2.09839 A59 2.09010 0.00000 -0.00000 0.00001 0.00000 2.09010 A60 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 0.00000 -0.00000 -0.00000 -0.00000 2.10171 A63 2.10709 0.00000 0.00000 -0.00001 -0.00001 2.10709 A64 2.07834 -0.00000 -0.00000 -0.00000 -0.00001 2.07833 A65 2.09773 -0.00000 0.00000 0.00001 0.00001 2.09774 A66 2.10062 -0.00000 -0.00001 -0.00001 -0.00001 2.10060 A67 2.13657 0.00000 0.00000 0.00001 0.00001 2.13658 A68 2.04600 0.00000 0.00000 -0.00000 0.00000 2.04600 A69 2.09019 0.00000 -0.00000 0.00001 0.00001 2.09020 A70 2.08741 -0.00000 -0.00000 -0.00001 -0.00001 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10554 A72 2.07184 -0.00000 0.00000 0.00000 0.00001 2.07184 A73 2.07432 0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06502 A76 2.09480 -0.00000 -0.00000 0.00002 0.00001 2.09482 A77 2.12333 0.00000 0.00000 -0.00001 -0.00001 2.12331 A78 2.07740 -0.00000 -0.00000 0.00000 0.00000 2.07740 A79 2.12432 0.00000 0.00000 -0.00000 0.00000 2.12432 A80 2.08146 0.00000 -0.00000 -0.00000 -0.00000 2.08146 A81 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 A82 2.05562 -0.00000 0.00000 -0.00001 -0.00001 2.05561 A83 2.15072 -0.00000 -0.00000 -0.00001 -0.00001 2.15071 A84 3.14442 -0.00000 -0.00001 -0.00001 -0.00001 3.14441 A85 3.14241 0.00000 0.00006 0.00008 0.00014 3.14255 D1 -0.00068 0.00000 0.00002 -0.00000 0.00002 -0.00066 D2 3.13542 0.00000 0.00002 0.00000 0.00002 3.13545 D3 0.00631 -0.00000 -0.00002 0.00001 -0.00001 0.00630 D4 -3.10945 -0.00000 0.00002 -0.00004 -0.00002 -3.10947 D5 1.14840 0.00000 0.00003 -0.00005 -0.00002 1.14837 D6 -0.95342 -0.00000 0.00002 -0.00003 -0.00001 -0.95343 D7 -3.03072 -0.00000 0.00002 -0.00004 -0.00002 -3.03074 D8 0.00647 -0.00000 -0.00001 -0.00006 -0.00007 0.00640 D9 3.07641 -0.00000 -0.00000 0.00016 0.00015 3.07656 D10 -0.00876 0.00000 0.00001 0.00007 0.00008 -0.00868 D11 -3.14111 0.00000 -0.00000 0.00002 0.00002 -3.14110 D12 -3.07209 0.00000 0.00000 -0.00017 -0.00017 -3.07226 D13 0.07874 -0.00000 -0.00001 -0.00022 -0.00023 0.07851 D14 -1.41104 -0.00000 -0.00005 -0.00012 -0.00017 -1.41121 D15 2.73454 -0.00000 -0.00003 -0.00012 -0.00015 2.73439 D16 0.68396 -0.00000 -0.00004 -0.00011 -0.00015 0.68381 D17 1.64421 -0.00000 -0.00004 0.00014 0.00010 1.64431 D18 -0.49339 0.00000 -0.00002 0.00014 0.00011 -0.49328 D19 -2.54397 -0.00000 -0.00003 0.00015 0.00012 -2.54385 D20 -0.00238 0.00000 0.00001 0.00004 0.00004 -0.00233 D21 3.13087 0.00000 0.00000 0.00006 0.00006 3.13093 D22 -0.00263 -0.00000 -0.00000 0.00000 0.00000 -0.00263 D23 -3.13573 0.00000 0.00000 -0.00002 -0.00001 -3.13574 D24 0.00668 0.00000 -0.00000 -0.00004 -0.00005 0.00663 D25 3.13849 0.00000 0.00001 0.00001 0.00002 3.13851 D26 -0.00518 -0.00000 -0.00001 -0.00000 -0.00002 -0.00519 D27 -3.14123 -0.00000 -0.00001 -0.00001 -0.00002 -3.14126 D28 0.01031 0.00000 -0.00000 0.00001 0.00001 0.01032 D29 3.14081 0.00000 -0.00000 -0.00002 -0.00002 3.14079 D30 1.20660 0.00000 -0.00005 0.00002 -0.00003 1.20657 D31 -2.96039 0.00000 -0.00004 0.00001 -0.00004 -2.96043 D32 -0.85139 0.00000 -0.00004 0.00001 -0.00003 -0.85143 D33 -2.96086 -0.00000 -0.00006 0.00003 -0.00003 -2.96090 D34 -0.84467 -0.00000 -0.00005 0.00002 -0.00004 -0.84471 D35 1.26433 -0.00000 -0.00005 0.00002 -0.00004 1.26429 D36 -0.87811 -0.00000 -0.00006 0.00002 -0.00004 -0.87815 D37 1.23808 -0.00000 -0.00006 0.00001 -0.00005 1.23803 D38 -2.93611 -0.00000 -0.00006 0.00001 -0.00005 -2.93615 D39 -0.96039 0.00000 0.00004 -0.00000 0.00004 -0.96036 D40 1.16490 0.00000 0.00003 -0.00001 0.00002 1.16492 D41 -3.05621 0.00000 0.00003 -0.00003 0.00000 -3.05621 D42 -3.07242 -0.00000 0.00003 0.00001 0.00004 -3.07238 D43 -0.94713 0.00000 0.00002 -0.00000 0.00002 -0.94711 D44 1.11494 -0.00000 0.00002 -0.00002 0.00000 1.11495 D45 1.08628 0.00000 0.00003 0.00001 0.00004 1.08632 D46 -3.07161 0.00000 0.00002 -0.00000 0.00002 -3.07159 D47 -1.00954 0.00000 0.00002 -0.00002 0.00000 -1.00953 D48 0.06410 -0.00000 0.00002 0.00007 0.00009 0.06418 D49 -3.07969 0.00000 0.00002 0.00006 0.00008 -3.07961 D50 2.15690 0.00000 0.00001 0.00008 0.00009 2.15699 D51 -0.98689 0.00000 0.00001 0.00007 0.00008 -0.98681 D52 -2.02274 0.00000 0.00002 0.00006 0.00008 -2.02265 D53 1.11666 0.00000 0.00002 0.00005 0.00007 1.11673 D54 1.01121 0.00000 -0.00004 -0.00023 -0.00027 1.01094 D55 3.10840 0.00000 -0.00003 -0.00023 -0.00026 3.10814 D56 -1.07530 0.00000 -0.00004 -0.00023 -0.00027 -1.07557 D57 -1.11552 -0.00000 -0.00002 -0.00021 -0.00024 -1.11575 D58 0.98167 -0.00000 -0.00002 -0.00021 -0.00023 0.98144 D59 3.08116 -0.00000 -0.00002 -0.00021 -0.00023 3.08092 D60 3.08639 -0.00000 -0.00003 -0.00021 -0.00023 3.08616 D61 -1.09961 0.00000 -0.00002 -0.00020 -0.00023 -1.09983 D62 0.99988 -0.00000 -0.00003 -0.00021 -0.00023 0.99964 D63 2.30285 0.00000 -0.00005 0.00003 -0.00002 2.30283 D64 -0.84477 0.00000 -0.00005 0.00003 -0.00001 -0.84478 D65 -1.84234 -0.00000 -0.00006 0.00002 -0.00004 -1.84238 D66 1.29323 -0.00000 -0.00006 0.00003 -0.00003 1.29320 D67 0.25047 0.00000 -0.00005 0.00003 -0.00002 0.25045 D68 -2.89715 -0.00000 -0.00005 0.00004 -0.00002 -2.89716 D69 -0.01063 0.00000 0.00002 -0.00001 0.00001 -0.01062 D70 -3.14021 0.00000 0.00002 0.00002 0.00004 -3.14017 D71 3.10265 -0.00000 -0.00003 0.00004 0.00001 3.10267 D72 -0.02693 -0.00000 -0.00003 0.00007 0.00004 -0.02689 D73 2.88016 -0.00000 -0.00004 -0.00007 -0.00011 2.88006 D74 -0.26206 0.00000 -0.00001 -0.00008 -0.00009 -0.26215 D75 -0.27403 -0.00000 -0.00004 -0.00010 -0.00014 -0.27417 D76 2.86693 -0.00000 -0.00001 -0.00011 -0.00012 2.86681 D77 3.13006 -0.00000 -0.00000 -0.00001 -0.00001 3.13005 D78 -0.03216 0.00000 0.00000 0.00000 0.00000 -0.03216 D79 -0.01091 -0.00000 -0.00003 -0.00000 -0.00003 -0.01093 D80 3.11005 -0.00000 -0.00002 0.00001 -0.00001 3.11005 D81 -3.13320 -0.00000 -0.00001 0.00003 0.00002 -3.13319 D82 0.00072 0.00000 0.00000 0.00000 0.00001 0.00072 D83 0.00777 0.00000 0.00001 0.00002 0.00003 0.00780 D84 -3.14149 0.00000 0.00003 -0.00001 0.00002 -3.14147 D85 0.00614 0.00000 0.00002 -0.00001 0.00001 0.00615 D86 3.13794 0.00000 0.00000 -0.00001 -0.00001 3.13793 D87 -3.11500 0.00000 0.00002 -0.00003 -0.00001 -3.11501 D88 0.01679 -0.00000 -0.00000 -0.00002 -0.00002 0.01677 D89 3.14087 0.00000 -0.00002 0.00004 0.00001 3.14088 D90 0.00187 0.00000 -0.00000 0.00001 0.00001 0.00188 D91 0.00898 0.00000 -0.00000 0.00003 0.00003 0.00901 D92 -3.13001 0.00000 0.00002 0.00000 0.00002 -3.12999 D93 3.13924 -0.00000 0.00001 -0.00002 -0.00001 3.13923 D94 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D95 -0.00496 -0.00000 -0.00001 0.00001 -0.00000 -0.00496 D96 3.13901 0.00000 -0.00001 0.00003 0.00002 3.13903 D97 0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00005 D98 -3.13377 -0.00000 -0.00001 0.00001 -0.00000 -3.13377 D99 3.13927 -0.00000 0.00000 -0.00004 -0.00004 3.13923 D100 0.00543 -0.00000 -0.00002 -0.00001 -0.00003 0.00540 D101 3.13456 -0.00000 -0.00001 -0.00002 -0.00003 3.13453 D102 -0.01708 0.00000 0.00000 0.00000 0.00001 -0.01708 D103 -0.00494 -0.00000 -0.00001 -0.00002 -0.00002 -0.00497 D104 3.12659 -0.00000 0.00000 0.00001 0.00001 3.12661 D105 0.03262 -0.00000 -0.00002 0.00002 0.00000 0.03262 D106 -3.13460 -0.00000 0.00000 0.00001 0.00001 -3.13458 D107 -3.11111 -0.00000 -0.00002 0.00001 -0.00001 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00001 0.00487 D109 -3.13949 0.00000 0.00001 0.00002 0.00002 -3.13946 D110 -0.00050 0.00000 0.00001 0.00002 0.00003 -0.00047 D111 0.01227 -0.00000 -0.00000 -0.00001 -0.00001 0.01225 D112 -3.13193 0.00000 -0.00000 -0.00001 -0.00001 -3.13194 D113 -3.13797 -0.00000 -0.00001 -0.00000 -0.00001 -3.13798 D114 -0.00493 -0.00000 -0.00000 0.00000 0.00000 -0.00492 D115 0.00623 -0.00000 -0.00001 -0.00001 -0.00002 0.00622 D116 3.13927 -0.00000 -0.00000 -0.00000 -0.00000 3.13927 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12992 0.00000 0.00001 -0.00000 0.00001 3.12993 D119 -3.13917 -0.00000 -0.00000 -0.00001 -0.00001 -3.13918 D120 -0.00297 0.00000 0.00000 -0.00001 -0.00001 -0.00298 D121 3.11706 0.00000 0.00002 0.00000 0.00002 3.11708 D122 0.00081 0.00000 -0.00000 0.00001 0.00001 0.00081 D123 -0.01926 0.00000 0.00001 0.00000 0.00001 -0.01925 D124 -3.13552 0.00000 -0.00001 0.00001 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000850 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-1.902142D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905019 8.064195 6.675644 2 9 0 -1.751948 11.004363 3.035853 3 9 0 2.296247 9.258562 -0.100086 4 8 0 1.182263 8.323055 4.443755 5 7 0 1.088880 11.261493 5.002171 6 7 0 2.345365 11.047011 5.440423 7 7 0 2.230131 12.966064 4.248019 8 7 0 -0.469166 7.321306 6.504770 9 7 0 3.560813 4.031975 12.060168 10 6 0 2.985779 12.095825 4.963322 11 6 0 1.043338 12.403371 4.290663 12 6 0 0.041207 10.303095 5.229383 13 6 0 0.060692 9.131415 4.219242 14 6 0 -1.251275 8.299390 4.378382 15 6 0 -1.236447 7.070970 3.468102 16 6 0 -1.416661 7.872518 5.805688 17 6 0 -2.172770 7.350877 8.051001 18 6 0 -0.872577 7.022507 7.785856 19 6 0 2.813086 4.542646 11.337288 20 6 0 0.073932 6.393712 8.712139 21 6 0 -0.174316 6.353394 10.086939 22 6 0 0.717598 5.746528 10.949421 23 6 0 1.888291 5.170174 10.448174 24 6 0 2.150205 5.213598 9.076896 25 6 0 1.249511 5.820106 8.221347 26 6 0 0.169101 9.642167 2.794980 27 6 0 1.207060 9.216895 1.972948 28 6 0 1.289273 9.683889 0.674028 29 6 0 0.369526 10.570311 0.144932 30 6 0 -0.666595 11.007080 0.957890 31 6 0 -0.744582 10.537963 2.253324 32 1 0 4.037185 12.242315 5.144594 33 1 0 0.133734 12.770124 3.844226 34 1 0 1.064386 7.914906 5.314788 35 1 0 -2.087848 8.945232 4.109644 36 1 0 -2.732562 7.191799 8.956042 37 1 0 -1.064010 6.817264 10.490045 38 1 0 0.522234 5.721276 12.011664 39 1 0 3.056735 4.769653 8.691712 40 1 0 1.444421 5.849657 7.159569 41 1 0 1.945624 8.532672 2.358608 42 1 0 0.472499 10.911449 -0.874203 43 1 0 -1.409058 11.707231 0.604446 44 1 0 -0.910996 10.826119 5.183087 45 1 0 0.174144 9.900997 6.231350 46 1 0 -0.369829 6.455084 3.698904 47 1 0 -2.138618 6.477900 3.608938 48 1 0 -1.178344 7.372878 2.423884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818946 0.000000 3 F 8.624975 5.410159 0.000000 4 O 4.664141 4.216776 4.771019 0.000000 5 N 5.382793 3.464510 5.612709 2.992485 0.000000 6 N 6.163562 4.750973 5.822216 3.125075 1.347895 7 N 7.502763 4.601583 5.714539 4.763809 2.185580 8 N 2.552345 5.219562 7.417857 2.824624 4.495596 9 N 9.330535 12.580854 13.296170 9.059835 10.401524 10 C 7.340817 5.229960 5.844965 4.213837 2.072642 11 C 6.332939 3.368292 5.544212 4.085550 1.346181 12 C 3.972983 2.918690 5.880433 2.416563 1.437975 13 C 3.996037 2.862518 4.865231 1.400634 2.491462 14 C 2.840352 3.061035 5.793237 2.434532 3.826160 15 C 3.749527 3.990509 5.476993 2.893056 5.031997 16 C 1.734582 4.194384 7.112311 2.968544 4.290516 17 C 1.713657 6.219064 9.489552 5.021314 5.935203 18 C 2.539391 6.260271 8.788030 4.133211 5.437391 19 C 8.174899 11.467656 12.382266 8.029438 9.394120 20 C 3.976428 7.537384 9.528975 4.813509 6.203972 21 C 4.692602 8.592919 10.877462 6.129062 7.179134 22 C 6.063012 9.816723 11.701202 7.012710 8.119265 23 C 6.751531 10.110964 11.320209 6.818517 8.209882 24 C 6.280702 9.233307 10.029959 5.663182 7.369317 25 C 4.968426 7.923044 9.064485 4.532050 6.324364 26 C 5.196130 2.367283 3.612936 2.342010 2.887889 27 C 6.352422 3.616703 2.342122 2.627633 3.656575 28 C 7.498992 4.070736 1.339460 4.009259 4.611053 29 C 7.723565 3.611991 2.343709 4.918392 4.958626 30 C 6.809099 2.344340 3.599314 4.772161 4.416179 31 C 5.508532 1.358185 4.052412 3.662859 3.382490 32 H 8.245908 6.284375 6.280152 4.899220 3.110433 33 H 6.276680 2.706875 5.706586 4.608174 2.128170 34 H 4.198856 4.761305 5.713471 0.969112 3.361245 35 H 2.833434 2.346461 6.086073 3.345498 4.031535 36 H 2.447659 7.109563 10.562854 6.079995 6.840974 37 H 4.415179 8.577297 11.375506 6.623501 7.382606 38 H 6.760802 10.660586 12.741821 8.029828 8.952546 39 H 7.103594 9.694523 9.900726 5.846832 7.721991 40 H 4.904691 7.334358 8.065286 3.682671 5.836844 41 H 6.510377 4.498885 2.587476 2.230358 3.894728 42 H 8.747267 4.499482 2.580183 5.956864 5.918973 43 H 7.236647 2.554083 4.496847 5.736540 5.077240 44 H 3.719151 2.312917 6.376171 3.345695 2.054698 45 H 3.612822 3.890815 6.708437 2.588764 2.049042 46 H 4.228169 4.800608 5.422156 2.540297 5.189211 47 H 3.536720 4.578953 6.415370 3.889700 5.936380 48 H 4.640774 3.727092 4.690311 3.248874 5.187408 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789081 6.651498 0.000000 9 N 9.721578 11.942292 7.610708 0.000000 10 C 1.318244 1.356458 6.091695 10.757397 0.000000 11 C 2.203845 1.314123 5.746071 11.695434 2.078493 12 C 2.430451 3.584113 3.283011 9.918377 3.457626 13 C 3.221882 4.405886 2.963255 9.986754 4.230547 14 C 4.648997 5.823661 2.467767 10.018826 5.719065 15 C 5.703361 6.883136 3.142092 10.299165 6.731422 16 C 4.935956 6.455202 1.300114 8.868119 6.158521 17 C 6.394534 8.085699 2.300863 7.743546 7.658912 18 C 5.661523 7.580828 1.375937 6.846019 6.970809 19 C 8.791960 11.025042 6.468953 1.158636 9.884725 20 C 6.125090 8.232458 2.455171 5.380097 7.419338 21 C 7.068872 9.143400 3.722328 4.820146 8.319446 22 C 7.816253 9.965854 4.862433 3.501046 9.016186 23 C 7.734578 9.966678 5.073007 2.586765 8.902400 24 C 6.876826 9.133738 4.233128 3.505133 8.061311 25 C 6.021210 8.234905 2.855536 4.824529 7.281072 26 C 3.702442 4.172224 4.422253 11.349964 4.319239 27 C 4.082701 4.503209 5.190415 11.583418 4.516018 28 C 5.068722 4.942802 6.532339 12.913102 5.205152 29 C 5.672160 5.102627 7.190756 13.960910 5.691120 30 C 5.400611 4.801415 6.662717 13.776199 5.528896 31 C 4.468165 4.327054 5.338308 12.531500 4.866890 32 H 2.092491 2.143152 6.809817 10.745315 1.076927 33 H 3.226185 2.143903 6.093570 12.474046 3.137071 34 H 3.386262 5.292556 2.029828 8.173706 4.614690 35 H 5.083485 5.901795 3.315704 10.920545 6.032968 36 H 7.280631 8.951868 3.338933 7.695886 8.525886 37 H 7.417094 9.360662 4.060826 5.622465 8.649201 38 H 8.652657 10.755373 5.819695 3.476931 9.817488 39 H 7.105079 9.360065 4.870895 3.484933 8.220628 40 H 5.547942 7.729017 2.501265 5.639056 6.798081 41 H 3.997409 4.827606 4.948664 10.815978 4.534592 42 H 6.587906 5.792053 8.259849 14.972068 6.464985 43 H 6.157780 5.301319 7.411718 14.657515 6.202048 44 H 3.273973 3.914127 3.771708 10.651372 4.104303 45 H 2.579363 4.189907 2.672716 8.938125 3.785559 46 H 5.611681 7.032366 2.938213 9.551552 6.684072 47 H 6.658620 7.847972 3.447354 10.482812 7.723658 48 H 5.917372 6.799184 4.142370 11.246298 6.789323 11 12 13 14 15 11 C 0.000000 12 C 2.509307 0.000000 13 C 3.417074 1.547126 0.000000 14 C 4.702723 2.531708 1.561681 0.000000 15 C 5.857348 3.896298 2.547981 1.529001 0.000000 16 C 5.373596 2.892268 2.506831 1.498925 2.477754 17 C 7.071859 4.645300 4.779230 3.903455 4.685937 18 C 6.696328 4.258264 4.247260 3.658514 4.333330 19 C 10.704108 8.841527 8.905002 8.891487 9.204088 20 C 7.523643 5.235832 5.261304 4.916222 5.447541 21 C 8.466506 6.264379 6.496345 6.126530 6.741813 22 C 9.421185 7.344293 7.562030 7.319298 7.844908 23 C 9.536668 7.549462 7.604679 7.516066 7.880255 24 C 8.707814 6.719688 6.581198 6.570253 6.810126 25 C 7.670213 5.523498 5.328687 5.212405 5.507993 26 C 3.259694 2.525767 1.516952 2.515488 3.006611 27 C 3.943632 3.625384 2.523352 3.559683 3.579275 28 C 4.531679 4.763647 3.792516 4.700368 4.584043 29 C 4.582708 5.102042 4.331951 5.070126 5.086059 30 C 3.997609 4.386597 3.831904 4.401500 4.703069 31 C 3.290464 3.086997 2.547877 3.127909 3.706434 32 H 3.117412 4.442477 5.132882 6.640900 7.573943 33 H 1.077586 2.830804 3.658712 4.710736 5.873603 34 H 4.603867 2.599544 1.920290 2.527246 3.068600 35 H 4.668599 2.762333 2.159374 1.090497 2.156227 36 H 7.948816 5.591239 5.831094 4.937200 5.689503 37 H 8.606849 6.406800 6.778142 6.291597 7.028640 38 H 10.224275 8.199011 8.518445 8.249788 8.826499 39 H 9.038620 7.190278 6.928508 7.044346 7.142379 40 H 7.165379 5.052498 4.618459 4.582900 4.722879 41 H 4.419194 3.873312 2.715405 3.788677 3.673299 42 H 5.406249 6.148973 5.411219 6.114237 6.043624 43 H 4.481858 5.046276 4.675655 5.087324 5.452085 44 H 2.665251 1.087377 2.178347 2.673519 4.141043 45 H 3.283845 1.087792 2.157245 2.833806 4.199328 46 H 6.142422 4.161551 2.760226 2.154090 1.087940 47 H 6.760237 4.691438 3.500082 2.167313 1.088798 48 H 5.807461 4.236071 2.801959 2.164210 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222523 1.366978 0.000000 19 C 7.718640 6.598834 5.687398 0.000000 20 C 3.585553 2.530008 1.466036 4.221471 0.000000 21 C 4.709593 3.022224 2.496050 3.710358 1.397615 22 C 5.960947 4.396477 3.763632 2.447620 2.416316 23 C 6.306983 5.195587 4.259280 1.428132 2.793342 24 C 5.522064 4.930369 3.751820 2.449277 2.415912 25 C 4.142013 3.752904 2.477636 3.712918 1.397100 26 C 3.835448 6.193555 5.732064 10.294018 6.750873 27 C 4.835407 7.200556 6.552109 10.588616 7.393987 28 C 6.077588 8.476344 7.895229 11.935640 8.770037 29 C 6.520177 8.906960 8.515483 12.944982 9.535638 30 C 5.821446 8.120875 7.908247 12.713339 9.053172 31 C 4.491723 6.768330 6.556197 11.450730 7.717582 32 H 7.019730 8.422405 7.637305 9.956545 7.914601 33 H 5.498873 7.237759 7.041606 11.446235 8.022392 34 H 2.529500 4.275999 3.264105 7.120436 3.851886 35 H 2.116075 4.252466 4.322995 9.779609 5.689157 36 H 3.481337 1.075999 2.203983 6.591097 2.927942 37 H 4.814677 2.731854 2.718714 4.574230 2.152964 38 H 6.848451 5.060188 4.636394 2.663072 3.397059 39 H 6.161832 5.866937 4.619028 2.666452 3.396336 40 H 3.756427 4.016514 2.671384 4.586378 2.141194 41 H 4.860363 7.124686 6.299038 9.863544 6.960297 42 H 7.577927 9.966664 9.587999 13.969986 10.605035 43 H 6.462043 8.660962 8.591106 13.577617 9.806500 44 H 3.060571 4.679136 4.609051 9.551179 5.750698 45 H 2.612771 3.914364 3.434796 7.857897 4.297139 46 H 2.746546 4.795184 4.156670 8.493131 5.033212 47 H 2.700350 4.527160 4.398420 9.380404 5.562835 48 H 3.426811 5.714351 5.382100 10.168112 6.486071 21 22 23 24 25 21 C 0.000000 22 C 1.381185 0.000000 23 C 2.405171 1.397839 0.000000 24 C 2.778979 2.417173 1.396741 0.000000 25 C 2.406681 2.780420 2.406077 1.382413 0.000000 26 C 8.006662 9.053826 9.029159 7.937221 6.724648 27 C 8.714626 9.636395 9.416448 8.208654 7.112136 28 C 10.091441 11.018771 10.782688 9.556825 8.478940 29 C 10.813032 11.837526 11.731364 10.566228 9.411020 30 C 10.258590 11.376296 11.430766 10.364221 9.128744 31 C 8.899514 10.035832 10.144000 9.126324 7.864596 32 H 8.766009 9.322603 9.097301 8.272035 7.647372 33 H 8.957722 10.007777 10.220070 9.409999 8.288962 34 H 5.171667 6.047414 5.879118 4.757051 3.587555 35 H 6.790234 8.055109 8.380793 7.520624 6.149022 36 H 2.920013 4.238629 5.259820 5.269659 4.275304 37 H 1.081307 2.128763 3.380938 3.860041 3.390235 38 H 2.142270 1.080354 2.148098 3.394243 3.860725 39 H 3.859350 3.394568 2.147285 1.080393 2.142604 40 H 3.382833 3.860296 3.387276 2.139824 1.079924 41 H 8.304848 9.114424 8.760751 7.496233 6.497253 42 H 11.888687 12.904828 12.773524 11.588986 10.452491 43 H 10.959281 12.127290 12.268032 11.252468 9.987163 44 H 6.678004 7.855265 8.218690 7.485526 6.241713 45 H 5.250951 6.309925 6.565104 5.828693 4.665852 46 H 6.391836 7.365769 7.232063 6.067509 4.845406 47 H 6.770412 7.910472 8.043711 7.063359 5.760767 48 H 7.795501 8.883940 8.868223 7.746245 6.474269 26 27 28 29 30 26 C 0.000000 27 C 1.390665 0.000000 28 C 2.398950 1.382763 0.000000 29 C 2.815026 2.423806 1.382614 0.000000 30 C 2.436448 2.783107 2.378409 1.387521 0.000000 31 C 1.389482 2.373339 2.712966 2.384869 1.379965 32 H 5.219533 5.217481 5.838023 6.422144 6.417152 33 H 3.299437 4.156819 4.572774 4.310399 3.475598 34 H 3.183456 3.589349 4.971571 5.853325 5.616083 35 H 2.703309 3.936456 4.873809 4.939485 4.025510 36 H 7.237586 8.269537 9.538209 9.933426 9.099177 37 H 8.289431 9.135477 10.493315 11.097826 10.419908 38 H 10.022243 10.651956 12.034643 12.820132 12.310116 39 H 8.176262 8.266865 9.568536 10.673152 10.610405 40 H 5.921082 6.188350 7.535758 8.523210 8.337639 41 H 2.139494 1.078134 2.143340 3.396531 3.861140 42 H 3.894359 3.393724 2.138000 1.079637 2.159455 43 H 3.399047 3.862466 3.373388 2.160348 1.079993 44 H 2.876006 4.169023 5.145627 5.204630 4.236126 45 H 3.446107 4.434963 5.672254 6.126225 5.453406 46 H 3.356341 3.618440 4.725217 5.487482 5.321832 47 H 4.000086 4.623000 5.535567 5.919287 5.450540 48 H 2.665144 3.048590 3.806823 4.220557 3.952019 31 32 33 34 35 31 C 0.000000 32 H 5.842050 0.000000 33 H 2.878358 4.148068 0.000000 34 H 4.418750 5.252901 5.157693 0.000000 35 H 2.790534 7.032631 4.431215 3.528529 0.000000 36 H 7.750826 9.266301 8.090984 5.310220 5.194012 37 H 9.043738 9.166636 9.002113 5.702471 6.803382 38 H 10.955842 10.101261 10.795565 7.067821 8.924591 39 H 9.443317 8.329706 9.800489 5.026499 8.055900 40 H 7.130441 7.186698 7.784745 2.795156 5.600138 41 H 3.357006 5.088988 4.842107 3.145984 4.416473 42 H 3.376716 7.120682 5.082618 6.901681 5.938023 43 H 2.127796 7.110613 3.742475 6.533527 4.513957 44 H 2.948599 5.146997 2.581310 3.520602 2.464751 45 H 4.132126 4.646062 3.732543 2.361604 3.245262 46 H 4.347418 7.416457 6.336752 2.607515 3.053053 47 H 4.501682 8.586458 6.694104 3.903095 2.518136 48 H 3.199219 7.636454 5.733165 3.698778 2.478160 36 37 38 39 40 36 H 0.000000 37 H 2.297283 0.000000 38 H 4.700315 2.456152 0.000000 39 H 6.281132 4.940369 4.283848 0.000000 40 H 4.740870 4.280252 4.940621 2.472534 0.000000 41 H 8.198141 8.838596 10.154382 7.450039 5.522590 42 H 10.988264 12.176590 13.891938 11.657901 9.545044 43 H 9.585925 11.034306 13.026364 11.553232 9.242465 44 H 5.546313 6.652679 8.645406 8.045752 5.849756 45 H 4.817950 5.401752 7.141657 6.379138 4.346096 46 H 5.810573 6.836129 8.392629 6.285710 3.954016 47 H 5.427148 6.972774 8.846378 7.466217 5.083290 48 H 6.716954 8.086082 9.876501 7.999897 5.623683 41 42 43 44 45 41 H 0.000000 42 H 4.275482 0.000000 43 H 4.940527 2.521891 0.000000 44 H 4.625782 6.213864 4.689176 0.000000 45 H 4.473096 7.183238 6.118092 1.769812 0.000000 46 H 3.387342 6.440653 6.183908 4.647754 4.310859 47 H 4.739879 6.824430 6.074960 4.784560 4.893210 48 H 3.332951 5.111179 4.706400 4.428267 4.766278 46 47 48 46 H 0.000000 47 H 1.771223 0.000000 48 H 1.766839 1.768464 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395087 0.0704345 0.0655766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3105529235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2707505255 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000008 0.000016 -0.000021 Rot= 1.000000 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002170 -0.000001737 -0.000003486 2 9 -0.000000715 -0.000003951 0.000000620 3 9 0.000003773 0.000000887 0.000000869 4 8 0.000006005 0.000001417 -0.000006609 5 7 -0.000009594 0.000008405 0.000004977 6 7 0.000004422 -0.000004200 0.000003345 7 7 -0.000006858 -0.000002567 0.000005551 8 7 -0.000002051 -0.000006638 0.000008480 9 7 -0.000003685 0.000000810 -0.000002114 10 6 -0.000003526 0.000003973 -0.000004442 11 6 0.000004804 0.000003953 -0.000006731 12 6 -0.000000926 0.000002032 -0.000001086 13 6 -0.000002501 0.000002763 -0.000002484 14 6 0.000002467 -0.000004440 -0.000005982 15 6 0.000000905 0.000003983 -0.000001230 16 6 -0.000004004 0.000003037 0.000001881 17 6 0.000001510 -0.000000276 0.000000646 18 6 0.000003820 -0.000002980 -0.000000643 19 6 0.000003809 -0.000000285 0.000006194 20 6 -0.000003970 0.000001703 -0.000000436 21 6 0.000001786 -0.000002132 -0.000002596 22 6 -0.000003159 0.000000390 -0.000002445 23 6 -0.000003897 -0.000000025 -0.000001733 24 6 -0.000000521 0.000000289 0.000000840 25 6 -0.000002098 -0.000000524 0.000000692 26 6 -0.000005402 0.000001822 0.000001457 27 6 0.000002305 -0.000001278 0.000000019 28 6 0.000000393 0.000002703 -0.000001055 29 6 -0.000002472 0.000002855 0.000000875 30 6 0.000001562 -0.000001031 0.000004499 31 6 0.000002487 0.000001894 -0.000008233 32 1 -0.000001648 0.000001487 0.000003972 33 1 0.000002417 -0.000001295 0.000003400 34 1 -0.000000778 -0.000002235 0.000006127 35 1 0.000000713 0.000000285 -0.000003275 36 1 -0.000001113 -0.000002493 -0.000003827 37 1 -0.000000890 -0.000001366 0.000000161 38 1 -0.000001541 -0.000001283 -0.000000197 39 1 0.000001823 0.000000619 0.000000889 40 1 0.000001278 0.000000390 0.000000695 41 1 0.000002935 0.000000726 0.000001241 42 1 0.000003295 -0.000000353 0.000003389 43 1 0.000003018 -0.000002199 0.000000758 44 1 0.000002177 -0.000000399 -0.000001037 45 1 -0.000000728 -0.000002290 0.000002256 46 1 0.000001181 -0.000000045 -0.000000096 47 1 0.000002754 0.000000271 -0.000002648 48 1 0.000002606 -0.000000669 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009594 RMS 0.000003117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010024 RMS 0.000001951 Search for a local minimum. Step number 206 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= 1.34D-09 DEPred=-1.90D-09 R=-7.06D-01 Trust test=-7.06D-01 RLast= 9.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00173 0.00264 0.00384 0.00456 Eigenvalues --- 0.00572 0.00689 0.00792 0.00999 0.01291 Eigenvalues --- 0.01494 0.01530 0.01704 0.01784 0.01888 Eigenvalues --- 0.01981 0.02018 0.02096 0.02124 0.02149 Eigenvalues --- 0.02155 0.02177 0.02222 0.02226 0.02302 Eigenvalues --- 0.02323 0.02359 0.02375 0.02492 0.02576 Eigenvalues --- 0.02737 0.03238 0.03697 0.03831 0.04063 Eigenvalues --- 0.04309 0.04645 0.04911 0.05097 0.05339 Eigenvalues --- 0.05416 0.05597 0.05629 0.06220 0.06262 Eigenvalues --- 0.07238 0.07653 0.08146 0.08312 0.10517 Eigenvalues --- 0.11655 0.12436 0.12794 0.13061 0.13550 Eigenvalues --- 0.13848 0.14265 0.14539 0.14874 0.15143 Eigenvalues --- 0.15362 0.15546 0.15717 0.15892 0.16316 Eigenvalues --- 0.16789 0.17355 0.18635 0.18935 0.19525 Eigenvalues --- 0.19983 0.20594 0.21067 0.21891 0.21966 Eigenvalues --- 0.22093 0.22519 0.22711 0.23527 0.23867 Eigenvalues --- 0.24174 0.24855 0.25345 0.25587 0.26392 Eigenvalues --- 0.28104 0.28270 0.28930 0.29217 0.30963 Eigenvalues --- 0.32049 0.33165 0.34173 0.34530 0.35668 Eigenvalues --- 0.36039 0.36675 0.37308 0.39407 0.40631 Eigenvalues --- 0.41194 0.41488 0.41888 0.43005 0.43534 Eigenvalues --- 0.44775 0.44976 0.45586 0.46010 0.46181 Eigenvalues --- 0.46926 0.47529 0.48240 0.48477 0.48890 Eigenvalues --- 0.49328 0.49815 0.50313 0.50429 0.51557 Eigenvalues --- 0.52588 0.53476 0.53814 0.55723 0.56013 Eigenvalues --- 0.58014 0.59138 0.59701 0.61314 0.62196 Eigenvalues --- 0.62712 0.63537 0.63564 0.65730 0.67034 Eigenvalues --- 0.71315 0.75095 1.32805 Eigenvalue 1 is 1.33D-07 Eigenvector: D65 D63 D67 D66 D64 1 0.38188 0.36300 0.34321 0.29769 0.27882 D68 D16 D15 D6 D14 1 0.25902 0.19125 0.19064 -0.18879 0.16713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.15211326D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17342 0.82658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069292 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00001 0.00003 0.00002 3.27791 R2 3.23834 0.00000 -0.00000 0.00001 0.00001 3.23835 R3 2.56660 0.00000 0.00000 0.00001 0.00001 2.56661 R4 2.53121 0.00000 0.00001 -0.00001 -0.00000 2.53121 R5 2.64681 0.00000 0.00001 0.00002 0.00002 2.64684 R6 1.83136 0.00001 -0.00000 0.00006 0.00005 1.83141 R7 2.54715 0.00000 0.00002 0.00001 0.00003 2.54718 R8 2.54391 0.00000 0.00000 0.00001 0.00001 2.54392 R9 2.71738 0.00000 -0.00001 0.00001 0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00002 0.00002 2.49114 R11 2.56333 -0.00000 -0.00000 -0.00002 -0.00003 2.56331 R12 2.48333 -0.00001 -0.00001 0.00001 -0.00001 2.48333 R13 2.45686 0.00001 0.00000 0.00003 0.00004 2.45690 R14 2.60014 -0.00000 -0.00001 0.00001 0.00001 2.60015 R15 2.18950 -0.00000 -0.00000 -0.00001 -0.00001 2.18949 R16 2.03510 0.00000 0.00000 -0.00001 -0.00001 2.03509 R17 2.03634 -0.00000 -0.00001 -0.00002 -0.00003 2.03631 R18 2.92364 0.00000 0.00001 -0.00002 -0.00001 2.92364 R19 2.05484 -0.00000 -0.00000 -0.00001 -0.00001 2.05483 R20 2.05563 0.00000 -0.00000 -0.00000 -0.00000 2.05563 R21 2.95115 0.00000 -0.00001 0.00004 0.00003 2.95118 R22 2.86662 -0.00000 -0.00000 -0.00002 -0.00002 2.86660 R23 2.88939 -0.00000 0.00000 -0.00001 -0.00001 2.88938 R24 2.83256 0.00001 0.00002 0.00001 0.00003 2.83259 R25 2.06074 0.00000 -0.00001 0.00003 0.00002 2.06076 R26 2.05591 -0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00002 0.00002 2.05755 R28 2.05704 0.00000 -0.00001 0.00001 0.00000 2.05704 R29 2.58321 -0.00000 -0.00000 -0.00000 -0.00000 2.58321 R30 2.03334 -0.00000 -0.00000 -0.00001 -0.00001 2.03334 R31 2.77041 -0.00000 -0.00001 0.00001 0.00000 2.77041 R32 2.69878 0.00000 0.00003 -0.00006 -0.00003 2.69874 R33 2.64111 -0.00000 -0.00000 0.00001 0.00001 2.64112 R34 2.64014 0.00000 -0.00001 0.00003 0.00003 2.64016 R35 2.61006 -0.00000 -0.00001 -0.00001 -0.00001 2.61005 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00005 -0.00004 2.64149 R38 2.04157 0.00000 0.00000 -0.00002 -0.00002 2.04155 R39 2.63946 -0.00000 0.00000 -0.00002 -0.00001 2.63944 R40 2.61238 0.00000 0.00000 0.00001 0.00001 2.61239 R41 2.04165 0.00000 0.00001 -0.00001 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00001 2.04077 R43 2.62798 0.00000 0.00001 0.00000 0.00001 2.62798 R44 2.62574 -0.00000 -0.00001 -0.00000 -0.00001 2.62573 R45 2.61304 0.00000 0.00001 -0.00001 -0.00000 2.61304 R46 2.03738 0.00000 0.00001 0.00000 0.00001 2.03739 R47 2.61276 -0.00000 -0.00001 -0.00001 -0.00002 2.61274 R48 2.62203 -0.00000 -0.00001 0.00000 -0.00001 2.62202 R49 2.04022 -0.00000 -0.00001 -0.00000 -0.00001 2.04021 R50 2.60776 -0.00001 -0.00002 0.00003 0.00001 2.60776 R51 2.04089 -0.00000 -0.00001 0.00000 -0.00001 2.04088 A1 1.56068 0.00000 -0.00001 0.00004 0.00003 1.56071 A2 1.86475 -0.00000 -0.00002 -0.00002 -0.00004 1.86471 A3 1.91597 -0.00000 -0.00001 -0.00001 -0.00002 1.91595 A4 2.11968 -0.00000 -0.00002 0.00004 0.00003 2.11971 A5 2.24491 0.00000 0.00001 -0.00004 -0.00003 2.24489 A6 1.78093 -0.00000 -0.00000 0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95955 0.00000 0.00000 0.00002 0.00002 1.95958 A9 2.01601 0.00000 0.00000 0.00000 0.00001 2.01601 A10 2.11952 -0.00000 -0.00001 -0.00003 -0.00004 2.11949 A11 2.14762 0.00000 0.00000 0.00003 0.00003 2.14765 A12 1.92816 0.00000 0.00001 0.00000 0.00001 1.92817 A13 2.13675 -0.00000 -0.00001 -0.00003 -0.00004 2.13671 A14 2.21824 -0.00000 -0.00000 0.00002 0.00002 2.21826 A15 1.97405 0.00000 0.00001 -0.00001 0.00000 1.97405 A16 1.88672 -0.00000 -0.00001 -0.00007 -0.00008 1.88665 A17 1.87850 0.00000 -0.00001 0.00010 0.00009 1.87859 A18 1.92570 0.00000 0.00001 -0.00002 -0.00002 1.92568 A19 1.89644 -0.00000 -0.00001 0.00001 0.00000 1.89644 A20 1.90078 0.00000 0.00001 -0.00001 0.00000 1.90079 A21 1.92038 -0.00000 -0.00000 0.00007 0.00007 1.92045 A22 1.92719 0.00000 0.00000 -0.00001 -0.00001 1.92719 A23 1.86251 0.00000 -0.00000 -0.00003 -0.00003 1.86248 A24 1.90326 0.00000 0.00001 0.00003 0.00004 1.90330 A25 1.93792 0.00000 -0.00000 -0.00003 -0.00003 1.93789 A26 1.91251 -0.00001 -0.00001 -0.00004 -0.00005 1.91246 A27 1.93823 -0.00000 0.00000 0.00002 0.00002 1.93826 A28 1.91926 0.00001 0.00002 0.00006 0.00008 1.91934 A29 1.87951 -0.00000 -0.00002 0.00004 0.00003 1.87954 A30 1.91683 0.00000 -0.00000 -0.00003 -0.00003 1.91679 A31 1.91404 0.00000 -0.00002 -0.00002 -0.00004 1.91400 A32 1.89513 -0.00000 0.00001 -0.00007 -0.00006 1.89508 A33 1.91372 -0.00000 -0.00001 0.00001 0.00000 1.91372 A34 1.93112 0.00000 0.00001 -0.00002 -0.00001 1.93111 A35 1.92708 0.00000 0.00000 -0.00003 -0.00003 1.92705 A36 1.90100 0.00000 -0.00001 0.00003 0.00002 1.90102 A37 1.89442 -0.00000 0.00000 0.00002 0.00002 1.89444 A38 1.89588 -0.00000 -0.00000 -0.00001 -0.00001 1.89587 A39 1.98504 -0.00000 0.00000 -0.00005 -0.00004 1.98500 A40 2.14216 -0.00000 -0.00000 0.00000 0.00000 2.14216 A41 2.15597 0.00000 -0.00000 0.00004 0.00004 2.15602 A42 1.92916 0.00000 0.00001 -0.00003 -0.00002 1.92914 A43 2.11099 -0.00000 -0.00001 -0.00001 -0.00002 2.11097 A44 2.24269 -0.00000 -0.00000 0.00004 0.00003 2.24272 A45 1.99029 -0.00000 -0.00001 0.00002 0.00001 1.99030 A46 2.08532 0.00000 -0.00001 0.00000 -0.00000 2.08532 A47 2.20751 0.00000 0.00002 -0.00002 -0.00001 2.20751 A48 2.11672 0.00000 0.00001 0.00001 0.00002 2.11674 A49 2.09139 0.00000 -0.00000 0.00001 0.00000 2.09139 A50 2.07507 -0.00000 -0.00001 -0.00002 -0.00003 2.07505 A51 2.10858 0.00000 0.00001 0.00000 0.00001 2.10858 A52 2.09495 0.00000 0.00000 -0.00000 0.00000 2.09495 A53 2.07948 -0.00000 -0.00001 -0.00000 -0.00001 2.07947 A54 2.09217 0.00000 -0.00000 0.00002 0.00002 2.09218 A55 2.10305 0.00000 0.00001 -0.00003 -0.00002 2.10303 A56 2.08793 -0.00000 -0.00001 0.00001 0.00001 2.08793 A57 2.09469 0.00000 0.00000 -0.00000 -0.00000 2.09469 A58 2.09839 0.00000 -0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 -0.00000 0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 0.00001 0.00001 2.08817 A62 2.10171 0.00000 0.00000 -0.00001 -0.00001 2.10170 A63 2.10709 0.00000 0.00000 -0.00000 0.00000 2.10709 A64 2.07833 0.00000 0.00000 -0.00002 -0.00001 2.07832 A65 2.09774 -0.00000 -0.00001 0.00002 0.00001 2.09775 A66 2.10060 0.00000 0.00001 -0.00002 -0.00001 2.10059 A67 2.13658 -0.00000 -0.00001 0.00002 0.00001 2.13659 A68 2.04600 0.00000 -0.00000 0.00000 0.00000 2.04600 A69 2.09020 -0.00000 -0.00001 0.00001 0.00000 2.09020 A70 2.08740 0.00000 0.00001 -0.00003 -0.00002 2.08738 A71 2.10554 0.00000 0.00000 0.00001 0.00001 2.10556 A72 2.07184 -0.00000 -0.00000 0.00001 0.00001 2.07185 A73 2.07432 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0.00002 0.00624 D116 3.13927 -0.00000 0.00000 -0.00004 -0.00004 3.13924 D117 -0.00627 0.00000 0.00000 -0.00001 -0.00001 -0.00628 D118 3.12993 0.00000 -0.00001 -0.00001 -0.00002 3.12991 D119 -3.13918 0.00000 0.00001 0.00003 0.00005 -3.13913 D120 -0.00298 0.00000 0.00001 0.00003 0.00004 -0.00294 D121 3.11708 0.00000 -0.00002 0.00001 -0.00000 3.11708 D122 0.00081 0.00000 -0.00000 -0.00001 -0.00001 0.00080 D123 -0.01925 0.00000 -0.00001 0.00001 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00001 -0.00001 -3.13553 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003453 0.000006 NO RMS Displacement 0.000693 0.000004 NO Predicted change in Energy=-3.751913D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905476 8.063043 6.675293 2 9 0 -1.751767 11.004547 3.036303 3 9 0 2.296038 9.258827 -0.100198 4 8 0 1.182228 8.322584 4.443458 5 7 0 1.089302 11.261205 5.002069 6 7 0 2.346077 11.046399 5.439376 7 7 0 2.230306 12.965824 4.247622 8 7 0 -0.469209 7.321438 6.504891 9 7 0 3.560770 4.032724 12.060677 10 6 0 2.986312 12.095275 4.962143 11 6 0 1.043474 12.403267 4.290867 12 6 0 0.041668 10.302819 5.229520 13 6 0 0.060791 9.131240 4.219262 14 6 0 -1.251341 8.299447 4.378406 15 6 0 -1.236885 7.071163 3.467948 16 6 0 -1.416790 7.872356 5.805657 17 6 0 -2.173200 7.349899 8.050732 18 6 0 -0.872794 7.022190 7.785822 19 6 0 2.813147 4.543371 11.337685 20 6 0 0.073809 6.393712 8.712228 21 6 0 -0.174794 6.352895 10.086952 22 6 0 0.717188 5.746262 10.949517 23 6 0 1.888321 5.170680 10.448477 24 6 0 2.150647 5.214656 9.077304 25 6 0 1.249872 5.820893 8.221638 26 6 0 0.169102 9.642155 2.795062 27 6 0 1.206970 9.216915 1.972894 28 6 0 1.289157 9.684121 0.674051 29 6 0 0.369472 10.570719 0.145167 30 6 0 -0.666543 11.007474 0.958258 31 6 0 -0.744502 10.538154 2.253626 32 1 0 4.037855 12.241540 5.142766 33 1 0 0.133642 12.770203 3.845084 34 1 0 1.064551 7.914626 5.314638 35 1 0 -2.087835 8.945479 4.109838 36 1 0 -2.733163 7.190364 8.955583 37 1 0 -1.064823 6.816216 10.489946 38 1 0 0.521510 5.720617 12.011683 39 1 0 3.057558 4.771361 8.692273 40 1 0 1.445089 5.850859 7.159924 41 1 0 1.945503 8.532575 2.358422 42 1 0 0.472457 10.912031 -0.873903 43 1 0 -1.408937 11.707771 0.604969 44 1 0 -0.910490 10.825933 5.183487 45 1 0 0.174794 9.900609 6.231416 46 1 0 -0.370520 6.454915 3.698739 47 1 0 -2.139317 6.478421 3.608602 48 1 0 -1.178583 7.373235 2.423787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819309 0.000000 3 F 8.625134 5.410167 0.000000 4 O 4.664523 4.216792 4.770947 0.000000 5 N 5.383881 3.464359 5.612385 2.992687 0.000000 6 N 6.164958 4.750666 5.821065 3.124990 1.347910 7 N 7.503806 4.601174 5.713990 4.764083 2.185590 8 N 2.552334 5.219324 7.418037 2.824720 4.495464 9 N 9.330497 12.580488 13.296563 9.059933 10.401108 10 C 7.342135 5.229526 5.843733 4.213900 2.072658 11 C 6.333817 3.368044 5.544174 4.085891 1.346185 12 C 3.973979 2.918738 5.880306 2.416630 1.437977 13 C 3.996483 2.862522 4.865218 1.400646 2.491460 14 C 2.840377 3.060920 5.793290 2.434549 3.826170 15 C 3.749011 3.990355 5.477142 2.893058 5.032011 16 C 1.734593 4.194299 7.112421 2.968702 4.290752 17 C 1.713661 6.219208 9.489771 5.021697 5.936041 18 C 2.539379 6.260167 8.788251 4.133466 5.437679 19 C 8.174878 11.467265 12.382573 8.029490 9.393666 20 C 3.976418 7.537150 9.529220 4.813682 6.203950 21 C 4.692616 8.592808 10.877844 6.129454 7.179518 22 C 6.063016 9.816530 11.701586 7.013024 8.119434 23 C 6.751531 10.110616 11.320500 6.818601 8.209524 24 C 6.280712 9.232841 10.030105 5.663001 7.368497 25 C 4.968434 7.922613 9.064591 4.531852 6.323638 26 C 5.196423 2.367287 3.612940 2.341986 2.887728 27 C 6.352652 3.616710 2.342123 2.627570 3.656346 28 C 7.499183 4.070747 1.339458 4.009195 4.610735 29 C 7.723747 3.611998 2.343698 4.918332 4.958268 30 C 6.809331 2.344353 3.599304 4.772128 4.415855 31 C 5.508823 1.358193 4.052413 3.662841 3.382245 32 H 8.247322 6.283873 6.278470 4.899169 3.110437 33 H 6.277235 2.706739 5.707098 4.608568 2.128139 34 H 4.199348 4.761310 5.713484 0.969141 3.361236 35 H 2.833512 2.346312 6.086127 3.345537 4.031485 36 H 2.447648 7.109782 10.563076 6.080418 6.842022 37 H 4.415219 8.577342 11.375979 6.624078 7.383426 38 H 6.760787 10.660447 12.742275 8.030244 8.952943 39 H 7.103602 9.693926 9.900748 5.846407 7.720733 40 H 4.904696 7.333801 8.065218 3.682080 5.835646 41 H 6.510594 4.498886 2.587495 2.230260 3.894531 42 H 8.747430 4.499494 2.580146 5.956789 5.918570 43 H 7.236885 2.554103 4.496824 5.736517 5.076919 44 H 3.720083 2.313017 6.376126 3.345724 2.054640 45 H 3.614103 3.890894 6.708272 2.588799 2.049108 46 H 4.227523 4.800606 5.422581 2.540438 5.189429 47 H 3.535905 4.578595 6.415468 3.889805 5.936393 48 H 4.640399 3.726948 4.690304 3.248656 5.187211 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789206 6.651446 0.000000 9 N 9.721561 11.942121 7.610725 0.000000 10 C 1.318254 1.356444 6.091816 10.757506 0.000000 11 C 2.203846 1.314119 5.745877 11.694987 2.078483 12 C 2.430484 3.584112 3.282712 9.917806 3.457647 13 C 3.221653 4.405863 2.963171 9.986617 4.230373 14 C 4.648959 5.823576 2.467827 10.018914 5.718983 15 C 5.703214 6.883047 3.142449 10.299738 6.731250 16 C 4.936383 6.455400 1.300134 8.868154 6.158886 17 C 6.395870 8.086601 2.300874 7.743496 7.660192 18 C 5.662261 7.581218 1.375941 6.846005 6.971518 19 C 8.791904 11.024809 6.468958 1.158628 9.884775 20 C 6.125541 8.232608 2.455174 5.380082 7.419813 21 C 7.069917 9.144020 3.722354 4.820086 8.320528 22 C 7.817058 9.966293 4.862450 3.500978 9.017070 23 C 7.734643 9.966535 5.073024 2.586739 8.902553 24 C 6.876187 9.133060 4.233141 3.505129 8.060757 25 C 6.020678 8.234324 2.855538 4.824523 7.280618 26 C 3.701826 4.171962 4.422216 11.349923 4.318647 27 C 4.081798 4.502879 5.190511 11.583591 4.515155 28 C 5.067663 4.942241 6.532443 12.913317 5.204012 29 C 5.671145 5.101898 7.190779 13.960987 5.689937 30 C 5.399797 4.800706 6.662652 13.776103 5.527907 31 C 4.467549 4.326555 5.338193 12.531331 4.866176 32 H 2.092476 2.143153 6.810023 10.745686 1.076922 33 H 3.226164 2.143899 6.093197 12.473361 3.137049 34 H 3.386129 5.292647 2.030023 8.173696 4.614677 35 H 5.083415 5.901567 3.315681 10.920520 6.032795 36 H 7.282266 8.953036 3.338946 7.695837 8.527492 37 H 7.418689 9.361739 4.060871 5.622378 8.650825 38 H 8.653798 10.756098 5.819700 3.476850 9.818734 39 H 7.103777 9.358873 4.870895 3.484961 8.219408 40 H 5.546684 7.727923 2.501241 5.639069 6.796936 41 H 3.996504 4.827409 4.948828 10.816261 4.533815 42 H 6.586805 5.791210 8.259885 14.972171 6.463665 43 H 6.157031 5.300537 7.411618 14.657339 6.201075 44 H 3.274036 3.914022 3.771250 10.650615 4.104301 45 H 2.579657 4.190001 2.672387 8.937405 3.785796 46 H 5.611724 7.032602 2.938552 9.552176 6.684174 47 H 6.658597 7.847824 3.447960 10.483797 7.723548 48 H 5.916852 6.798819 4.142621 11.246783 6.788761 11 12 13 14 15 11 C 0.000000 12 C 2.509296 0.000000 13 C 3.417156 1.547121 0.000000 14 C 4.702677 2.531751 1.561697 0.000000 15 C 5.857352 3.896336 2.548010 1.528995 0.000000 16 C 5.373699 2.892435 2.506927 1.498942 2.477733 17 C 7.072489 4.645924 4.779545 3.903517 4.685754 18 C 6.696476 4.258338 4.247355 3.658575 4.333474 19 C 10.703614 8.840928 8.904827 8.891554 9.204632 20 C 7.523525 5.235589 5.261271 4.916285 5.447874 21 C 8.466746 6.264455 6.496498 6.126624 6.742044 22 C 9.421242 7.344175 7.562095 7.319383 7.845231 23 C 9.536259 7.548939 7.604539 7.516144 7.880770 24 C 8.707005 6.718827 6.580859 6.570320 6.810790 25 C 7.669499 5.522697 5.328351 5.212459 5.508603 26 C 3.259708 2.525728 1.516941 2.515452 3.006589 27 C 3.943674 3.625290 2.523338 3.559709 3.579367 28 C 4.531608 4.763540 3.792503 4.700393 4.584135 29 C 4.582503 5.101948 4.331932 5.070111 5.086074 30 C 3.997333 4.386545 3.831894 4.401455 4.703018 31 C 3.290267 3.086972 2.547868 3.127840 3.706353 32 H 3.117404 4.442486 5.132628 6.640779 7.573685 33 H 1.077571 2.830744 3.658876 4.710655 5.873639 34 H 4.603960 2.599423 1.920295 2.527445 3.068926 35 H 4.668422 2.762398 2.159415 1.090508 2.156200 36 H 7.949649 5.592013 5.831459 4.937247 5.689217 37 H 8.607476 6.407246 6.778483 6.291716 7.028732 38 H 10.224542 8.199058 8.518594 8.249866 8.826740 39 H 9.037417 7.189108 6.927986 7.044392 7.143172 40 H 7.164275 5.051336 4.617865 4.582921 4.723645 41 H 4.419304 3.873184 2.715376 3.788733 3.673468 42 H 5.405986 6.148861 5.411193 6.114231 6.043657 43 H 4.481503 5.046248 4.675652 5.087272 5.452008 44 H 2.665094 1.087370 2.178326 2.673475 4.141004 45 H 3.283844 1.087792 2.157242 2.833942 4.199448 46 H 6.142710 4.161677 2.760378 2.154087 1.087940 47 H 6.760136 4.691491 3.500118 2.167311 1.088811 48 H 5.807301 4.235990 2.801849 2.164186 1.088540 16 17 18 19 20 16 C 0.000000 17 C 2.426000 0.000000 18 C 2.222559 1.366977 0.000000 19 C 7.718668 6.598812 5.687392 0.000000 20 C 3.585586 2.530003 1.466038 4.221465 0.000000 21 C 4.709650 3.022224 2.496069 3.710324 1.397618 22 C 5.960993 4.396470 3.763642 2.447583 2.416318 23 C 6.307027 5.195588 4.259293 1.428114 2.793354 24 C 5.522106 4.930392 3.751839 2.449256 2.415929 25 C 4.142047 3.752931 2.477652 3.712902 1.397113 26 C 3.835482 6.193777 5.732141 10.293929 6.750874 27 C 4.835497 7.200792 6.552280 10.588727 7.394129 28 C 6.077666 8.476551 7.895390 11.935784 8.770185 29 C 6.520203 8.907121 8.515567 12.944996 9.535687 30 C 5.821435 8.121025 7.908265 12.713197 9.053119 31 C 4.491701 6.768499 6.556193 11.450521 7.717485 32 H 7.020139 8.423872 7.638183 9.956844 7.915290 33 H 5.498781 7.238003 7.041448 11.445505 8.021989 34 H 2.529811 4.276465 3.264429 7.120396 3.852059 35 H 2.116057 4.252506 4.322988 9.779568 5.689131 36 H 3.481376 1.075995 2.203996 6.591096 2.927963 37 H 4.814756 2.731865 2.718748 4.574181 2.152969 38 H 6.848485 5.060154 4.636386 2.663040 3.397043 39 H 6.161860 5.866964 4.619042 2.666444 3.396349 40 H 3.756441 4.016550 2.671394 4.586370 2.141202 41 H 4.860488 7.124944 6.299265 9.863758 6.960519 42 H 7.577955 9.966814 9.588086 13.970023 10.605094 43 H 6.462014 8.661093 8.591087 13.577401 9.806396 44 H 3.060564 4.679566 4.608908 9.550404 5.750255 45 H 2.613086 3.915240 3.434955 7.857155 4.296853 46 H 2.746438 4.794840 4.156720 8.493717 5.033512 47 H 2.700399 4.526935 4.398742 9.381367 5.563461 48 H 3.426793 5.714221 5.382208 10.168560 6.486327 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.405157 1.397816 0.000000 24 C 2.778967 2.417146 1.396733 0.000000 25 C 2.406677 2.780404 2.406077 1.382419 0.000000 26 C 8.006819 9.053923 9.029095 7.936991 6.724421 27 C 8.714920 9.636654 9.416568 8.208608 7.112075 28 C 10.091725 11.019033 10.782835 9.556827 8.478923 29 C 10.813203 11.837664 11.731390 10.566128 9.410916 30 C 10.258654 11.376305 11.430649 10.363986 9.128524 31 C 8.899549 10.035801 10.143822 9.126013 7.864303 32 H 8.767413 9.323831 9.097698 8.271593 7.647026 33 H 8.957561 10.007460 10.219415 9.409077 8.288130 34 H 5.172036 6.047671 5.879127 4.756794 3.587298 35 H 6.790222 8.055083 8.380768 7.520604 6.149002 36 H 2.920035 4.238647 5.259846 5.269710 4.275359 37 H 1.081305 2.128748 3.380912 3.860026 3.390236 38 H 2.142243 1.080344 2.148074 3.394211 3.860701 39 H 3.859337 3.394543 2.147283 1.080392 2.142602 40 H 3.382832 3.860285 3.387281 2.139839 1.079928 41 H 8.305230 9.114781 8.760970 7.496269 6.497263 42 H 11.888860 12.904973 12.773569 11.588914 10.452413 43 H 10.959280 12.127229 12.267849 11.252184 9.986904 44 H 6.677821 7.854903 8.217989 7.484571 6.240830 45 H 5.251061 6.309776 6.564450 5.827627 4.664854 46 H 6.392025 7.366077 7.232606 6.068236 4.846057 47 H 6.770829 7.911050 8.044622 7.064531 5.761862 48 H 7.795690 8.884203 8.868641 7.746775 6.474739 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398952 1.382761 0.000000 29 C 2.815018 2.423793 1.382605 0.000000 30 C 2.436442 2.783099 2.378403 1.387516 0.000000 31 C 1.389475 2.373336 2.712969 2.384868 1.379969 32 H 5.218790 5.216355 5.836536 6.420645 6.415948 33 H 3.299771 4.157281 4.573245 4.310769 3.475812 34 H 3.183465 3.589359 4.971580 5.853324 5.616088 35 H 2.703286 3.936489 4.873838 4.939471 4.025463 36 H 7.237847 8.269795 9.538430 9.933608 9.099365 37 H 8.289737 9.135895 10.493707 11.098106 10.420093 38 H 10.022412 10.652288 12.034972 12.820328 12.310180 39 H 8.175874 8.266661 9.568403 10.672927 10.610044 40 H 5.920649 6.188079 7.535566 8.522960 8.337286 41 H 2.139491 1.078139 2.143351 3.396528 3.861136 42 H 3.894344 3.393697 2.137972 1.079631 2.159455 43 H 3.399042 3.862454 3.373373 2.160334 1.079990 44 H 2.876008 4.168991 5.145600 5.204624 4.236157 45 H 3.446064 4.434844 5.672123 6.126123 5.453365 46 H 3.356534 3.618793 4.725572 5.487741 5.321998 47 H 3.999982 4.623043 5.535570 5.919147 5.450294 48 H 2.664976 3.048495 3.806771 4.220484 3.951918 31 32 33 34 35 31 C 0.000000 32 H 5.841199 0.000000 33 H 2.878527 4.148053 0.000000 34 H 4.418753 5.252834 5.157792 0.000000 35 H 2.790463 7.032428 4.430979 3.528703 0.000000 36 H 7.751045 9.268152 8.091376 5.310712 5.194046 37 H 9.043915 9.168631 9.002248 5.703030 6.803389 38 H 10.955872 10.102927 10.795390 7.068166 8.924549 39 H 9.442868 8.328479 9.799286 5.025993 8.055870 40 H 7.129994 7.185552 7.783661 2.794463 5.600112 41 H 3.357001 5.087920 4.842571 3.145974 4.416533 42 H 3.376716 7.118987 5.082955 6.901671 5.938021 43 H 2.127803 7.109434 3.742546 6.533535 4.513897 44 H 2.948637 5.147011 2.581031 3.520469 2.464746 45 H 4.132117 4.646328 3.732405 2.361415 3.245437 46 H 4.347535 7.416470 6.337070 2.607933 3.053044 47 H 4.501433 8.586307 6.693937 3.903590 2.517988 48 H 3.199077 7.635737 5.733174 3.698889 2.478197 36 37 38 39 40 36 H 0.000000 37 H 2.297307 0.000000 38 H 4.700298 2.456109 0.000000 39 H 6.281192 4.940353 4.283821 0.000000 40 H 4.740934 4.280259 4.940600 2.472542 0.000000 41 H 8.198414 8.839097 10.154818 7.449904 5.522358 42 H 10.988430 12.176863 13.892139 11.657714 9.544834 43 H 9.586099 11.034423 13.026349 11.552829 9.242095 44 H 5.546910 6.652831 8.645180 8.044553 5.848626 45 H 4.818996 5.402334 7.141711 6.377722 4.344681 46 H 5.810109 6.836161 8.392851 6.286609 3.954886 47 H 5.426760 6.972915 8.846810 7.467615 5.084653 48 H 6.716734 8.086170 9.876701 8.000535 5.624259 41 42 43 44 45 41 H 0.000000 42 H 4.275465 0.000000 43 H 4.940519 2.521886 0.000000 44 H 4.625709 6.213850 4.689234 0.000000 45 H 4.472920 7.183115 6.118083 1.769808 0.000000 46 H 3.387785 6.440928 6.184029 4.647778 4.310989 47 H 4.740069 6.824303 6.074650 4.784469 4.893428 48 H 3.332905 5.111142 4.706311 4.428199 4.766266 46 47 48 46 H 0.000000 47 H 1.771248 0.000000 48 H 1.766856 1.768471 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395136 0.0704372 0.0655726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3086049372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2688023516 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000622 -0.000281 0.000206 Rot= 1.000000 0.000008 0.000008 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872178 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001770 0.000009069 -0.000003713 2 9 0.000004457 -0.000003535 -0.000001205 3 9 0.000005801 0.000000157 0.000000188 4 8 -0.000006031 -0.000006706 0.000031911 5 7 0.000012153 0.000003721 -0.000002277 6 7 -0.000004044 0.000004156 0.000004258 7 7 -0.000007741 0.000000242 -0.000005687 8 7 -0.000010862 0.000004823 -0.000003268 9 7 0.000012890 -0.000001791 0.000008527 10 6 -0.000008243 -0.000012349 0.000008624 11 6 0.000003346 -0.000001276 0.000004476 12 6 0.000003651 0.000000642 -0.000000462 13 6 -0.000012932 -0.000013655 -0.000010092 14 6 -0.000004649 0.000002819 0.000008884 15 6 -0.000003202 0.000000609 -0.000003221 16 6 0.000012485 -0.000012702 0.000021843 17 6 -0.000001022 -0.000005913 -0.000015652 18 6 0.000010059 0.000003970 -0.000000966 19 6 -0.000006799 -0.000008012 0.000005666 20 6 0.000007117 -0.000005123 -0.000001331 21 6 -0.000003323 0.000002900 -0.000010928 22 6 -0.000015335 0.000007414 0.000003725 23 6 0.000006565 0.000002111 -0.000010891 24 6 -0.000003747 0.000004538 -0.000013153 25 6 -0.000007805 0.000002544 0.000004569 26 6 0.000003760 0.000005644 -0.000004073 27 6 0.000005010 -0.000002970 0.000004230 28 6 0.000002106 -0.000002901 0.000003790 29 6 -0.000002141 0.000007530 -0.000000711 30 6 -0.000000669 -0.000002121 0.000009023 31 6 -0.000003821 0.000005010 -0.000012592 32 1 0.000002090 0.000004739 0.000003072 33 1 -0.000006521 0.000006848 -0.000000778 34 1 -0.000000298 0.000009709 -0.000022242 35 1 0.000009475 -0.000001103 -0.000003335 36 1 -0.000000294 -0.000002338 -0.000000555 37 1 -0.000003786 -0.000003182 -0.000000620 38 1 -0.000001805 -0.000001891 0.000006771 39 1 0.000001666 -0.000001263 0.000000895 40 1 0.000001847 -0.000001791 0.000003865 41 1 -0.000000064 0.000002425 -0.000002234 42 1 0.000000720 0.000001073 -0.000001034 43 1 0.000000763 -0.000000357 0.000000975 44 1 -0.000006108 -0.000000982 -0.000000720 45 1 0.000001612 0.000000369 0.000003476 46 1 0.000000944 -0.000000404 -0.000002820 47 1 0.000011029 0.000003172 -0.000002647 48 1 0.000003466 -0.000003866 -0.000001560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031911 RMS 0.000006911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024097 RMS 0.000004438 Search for a local minimum. Step number 207 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 DE= 1.43D-08 DEPred=-3.75D-09 R=-3.82D+00 Trust test=-3.82D+00 RLast= 2.60D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00026 0.00200 0.00245 0.00360 0.00471 Eigenvalues --- 0.00581 0.00696 0.00785 0.01001 0.01339 Eigenvalues --- 0.01475 0.01569 0.01701 0.01725 0.01863 Eigenvalues --- 0.01976 0.02020 0.02048 0.02119 0.02150 Eigenvalues --- 0.02167 0.02172 0.02222 0.02230 0.02258 Eigenvalues --- 0.02320 0.02351 0.02370 0.02495 0.02560 Eigenvalues --- 0.02704 0.03279 0.03710 0.03886 0.03904 Eigenvalues --- 0.04420 0.04595 0.04999 0.05046 0.05346 Eigenvalues --- 0.05377 0.05595 0.05614 0.06207 0.06565 Eigenvalues --- 0.07546 0.07926 0.08055 0.08339 0.10463 Eigenvalues --- 0.11691 0.12331 0.12799 0.13076 0.13577 Eigenvalues --- 0.13864 0.14285 0.14506 0.14923 0.15133 Eigenvalues --- 0.15376 0.15551 0.15729 0.15923 0.16323 Eigenvalues --- 0.16809 0.17328 0.18640 0.18959 0.19299 Eigenvalues --- 0.20193 0.20592 0.21045 0.21501 0.22049 Eigenvalues --- 0.22103 0.22409 0.22637 0.23505 0.23945 Eigenvalues --- 0.24177 0.24879 0.25262 0.25834 0.26572 Eigenvalues --- 0.28109 0.28413 0.29053 0.29380 0.30728 Eigenvalues --- 0.31970 0.33288 0.34101 0.34657 0.35716 Eigenvalues --- 0.36412 0.36685 0.37286 0.39312 0.40990 Eigenvalues --- 0.41194 0.41575 0.42872 0.43331 0.43575 Eigenvalues --- 0.44715 0.44878 0.45779 0.45895 0.46417 Eigenvalues --- 0.46945 0.47024 0.47902 0.48453 0.48899 Eigenvalues --- 0.49330 0.49842 0.50261 0.50441 0.52202 Eigenvalues --- 0.52564 0.53585 0.54056 0.55819 0.56051 Eigenvalues --- 0.58221 0.59199 0.59556 0.61283 0.62210 Eigenvalues --- 0.62551 0.63455 0.63626 0.65724 0.67050 Eigenvalues --- 0.71302 0.75149 1.33366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.88950444D-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=T Rises=F RFO-DIIS coefs: -0.90805 -1.09195 3.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087192 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27791 -0.00000 -0.00007 0.00004 -0.00003 3.27787 R2 3.23835 -0.00000 -0.00002 0.00002 -0.00000 3.23835 R3 2.56661 -0.00000 -0.00001 0.00001 0.00000 2.56662 R4 2.53121 0.00000 0.00003 -0.00001 0.00002 2.53123 R5 2.64684 -0.00001 -0.00002 0.00003 0.00002 2.64685 R6 1.83141 -0.00002 -0.00011 0.00004 -0.00007 1.83134 R7 2.54718 -0.00001 0.00002 -0.00000 0.00002 2.54720 R8 2.54392 -0.00000 -0.00001 -0.00000 -0.00001 2.54391 R9 2.71738 -0.00000 -0.00004 0.00002 -0.00002 2.71736 R10 2.49114 -0.00001 -0.00004 0.00005 0.00001 2.49115 R11 2.56331 0.00001 0.00005 -0.00006 -0.00001 2.56330 R12 2.48333 -0.00001 -0.00004 0.00005 0.00001 2.48334 R13 2.45690 -0.00001 -0.00005 0.00005 -0.00000 2.45690 R14 2.60015 -0.00001 -0.00003 0.00006 0.00002 2.60018 R15 2.18949 0.00001 0.00002 -0.00001 0.00001 2.18950 R16 2.03509 0.00000 0.00003 -0.00004 -0.00001 2.03507 R17 2.03631 0.00001 0.00003 -0.00001 0.00001 2.03633 R18 2.92364 0.00000 0.00004 -0.00003 0.00001 2.92364 R19 2.05483 0.00000 0.00001 -0.00001 0.00000 2.05483 R20 2.05563 0.00000 -0.00000 0.00000 0.00000 2.05563 R21 2.95118 -0.00002 -0.00010 0.00006 -0.00004 2.95114 R22 2.86660 0.00001 0.00003 -0.00003 0.00000 2.86660 R23 2.88938 0.00000 0.00003 -0.00006 -0.00003 2.88935 R24 2.83259 -0.00000 0.00001 -0.00003 -0.00002 2.83257 R25 2.06076 -0.00001 -0.00008 0.00006 -0.00002 2.06074 R26 2.05591 -0.00000 0.00001 -0.00003 -0.00001 2.05590 R27 2.05755 -0.00001 -0.00005 -0.00000 -0.00005 2.05751 R28 2.05704 -0.00000 -0.00003 0.00001 -0.00002 2.05703 R29 2.58321 0.00000 0.00000 0.00003 0.00003 2.58324 R30 2.03334 0.00000 0.00001 -0.00003 -0.00002 2.03331 R31 2.77041 -0.00000 -0.00005 0.00005 0.00000 2.77041 R32 2.69874 0.00002 0.00016 -0.00010 0.00006 2.69881 R33 2.64112 -0.00000 -0.00002 0.00000 -0.00002 2.64110 R34 2.64016 -0.00001 -0.00007 0.00008 0.00001 2.64017 R35 2.61005 0.00000 0.00000 -0.00003 -0.00003 2.61002 R36 2.04337 0.00000 0.00001 -0.00004 -0.00002 2.04335 R37 2.64149 0.00002 0.00009 -0.00006 0.00004 2.64153 R38 2.04155 0.00001 0.00004 -0.00005 -0.00001 2.04154 R39 2.63944 0.00001 0.00004 -0.00002 0.00002 2.63946 R40 2.61239 -0.00000 -0.00001 0.00003 0.00002 2.61241 R41 2.04165 0.00000 0.00003 -0.00004 -0.00001 2.04164 R42 2.04077 -0.00000 0.00000 -0.00001 -0.00001 2.04076 R43 2.62798 0.00000 0.00001 -0.00004 -0.00003 2.62795 R44 2.62573 0.00000 -0.00000 0.00003 0.00003 2.62576 R45 2.61304 0.00000 0.00003 -0.00004 -0.00001 2.61303 R46 2.03739 -0.00000 0.00000 -0.00004 -0.00003 2.03735 R47 2.61274 0.00001 0.00000 -0.00000 0.00000 2.61275 R48 2.62202 -0.00000 -0.00002 0.00002 0.00000 2.62203 R49 2.04021 0.00000 -0.00000 -0.00003 -0.00003 2.04018 R50 2.60776 -0.00001 -0.00009 0.00006 -0.00003 2.60773 R51 2.04088 -0.00000 -0.00002 0.00000 -0.00002 2.04087 A1 1.56071 -0.00001 -0.00008 0.00008 0.00000 1.56071 A2 1.86471 -0.00000 0.00000 0.00002 0.00002 1.86473 A3 1.91595 0.00001 0.00001 -0.00005 -0.00004 1.91591 A4 2.11971 -0.00001 -0.00011 0.00003 -0.00008 2.11963 A5 2.24489 0.00000 0.00009 0.00003 0.00012 2.24500 A6 1.78092 -0.00000 -0.00001 0.00005 0.00004 1.78097 A7 1.78368 -0.00000 -0.00001 0.00002 0.00001 1.78369 A8 1.95958 -0.00000 -0.00003 0.00001 -0.00002 1.95956 A9 2.01601 0.00000 0.00000 -0.00004 -0.00003 2.01598 A10 2.11949 0.00000 0.00004 -0.00000 0.00003 2.11952 A11 2.14765 -0.00000 -0.00004 0.00004 -0.00000 2.14765 A12 1.92817 -0.00000 0.00001 0.00002 0.00002 1.92820 A13 2.13671 0.00001 0.00004 -0.00002 0.00002 2.13673 A14 2.21826 -0.00000 -0.00005 0.00000 -0.00004 2.21822 A15 1.97405 0.00000 0.00002 -0.00015 -0.00012 1.97393 A16 1.88665 0.00000 0.00012 -0.00010 0.00002 1.88667 A17 1.87859 -0.00000 -0.00019 0.00019 0.00000 1.87859 A18 1.92568 -0.00000 0.00006 0.00007 0.00013 1.92581 A19 1.89644 0.00000 -0.00005 -0.00003 -0.00007 1.89637 A20 1.90079 0.00000 0.00003 0.00002 0.00004 1.90083 A21 1.92045 -0.00000 -0.00014 -0.00002 -0.00017 1.92029 A22 1.92719 -0.00000 0.00002 -0.00004 -0.00002 1.92716 A23 1.86248 0.00001 0.00005 -0.00003 0.00002 1.86250 A24 1.90330 -0.00000 -0.00004 0.00008 0.00004 1.90334 A25 1.93789 -0.00000 0.00005 0.00004 0.00009 1.93798 A26 1.91246 0.00000 0.00007 -0.00003 0.00004 1.91250 A27 1.93826 -0.00000 -0.00003 0.00000 -0.00003 1.93823 A28 1.91934 -0.00001 -0.00008 0.00004 -0.00004 1.91930 A29 1.87954 -0.00000 -0.00011 0.00007 -0.00004 1.87950 A30 1.91679 0.00001 0.00006 -0.00003 0.00003 1.91683 A31 1.91400 -0.00000 0.00001 0.00003 0.00004 1.91404 A32 1.89508 0.00000 0.00014 -0.00011 0.00004 1.89511 A33 1.91372 0.00000 -0.00004 0.00013 0.00009 1.91381 A34 1.93111 0.00000 0.00005 -0.00009 -0.00004 1.93107 A35 1.92705 0.00000 0.00007 -0.00002 0.00006 1.92711 A36 1.90102 -0.00000 -0.00006 0.00001 -0.00005 1.90097 A37 1.89444 -0.00000 -0.00004 -0.00004 -0.00008 1.89436 A38 1.89587 -0.00000 0.00001 0.00001 0.00001 1.89588 A39 1.98500 0.00001 0.00009 -0.00007 0.00003 1.98502 A40 2.14216 -0.00001 -0.00001 0.00005 0.00005 2.14220 A41 2.15602 -0.00001 -0.00008 0.00001 -0.00007 2.15595 A42 1.92914 0.00001 0.00007 -0.00007 -0.00000 1.92914 A43 2.11097 -0.00000 0.00001 0.00001 0.00002 2.11099 A44 2.24272 -0.00000 -0.00007 0.00006 -0.00001 2.24271 A45 1.99030 -0.00000 -0.00005 0.00005 -0.00000 1.99029 A46 2.08532 0.00000 -0.00002 0.00004 0.00002 2.08534 A47 2.20751 0.00000 0.00007 -0.00009 -0.00001 2.20750 A48 2.11674 -0.00001 -0.00001 -0.00000 -0.00001 2.11673 A49 2.09139 0.00000 -0.00002 0.00002 0.00000 2.09140 A50 2.07505 0.00000 0.00003 -0.00002 0.00001 2.07506 A51 2.10858 0.00000 0.00001 -0.00000 0.00001 2.10859 A52 2.09495 0.00000 0.00001 -0.00002 -0.00001 2.09495 A53 2.07947 -0.00000 -0.00002 0.00002 0.00001 2.07947 A54 2.09218 -0.00000 -0.00003 0.00004 0.00001 2.09219 A55 2.10303 0.00000 0.00007 -0.00007 0.00000 2.10303 A56 2.08793 0.00000 -0.00004 0.00003 -0.00001 2.08792 A57 2.09469 0.00000 0.00001 -0.00001 0.00001 2.09470 A58 2.09839 0.00000 -0.00001 0.00001 0.00000 2.09839 A59 2.09010 -0.00000 -0.00001 -0.00000 -0.00001 2.09009 A60 2.09331 -0.00000 -0.00001 0.00000 -0.00001 2.09331 A61 2.08817 -0.00000 -0.00002 0.00005 0.00002 2.08819 A62 2.10170 0.00000 0.00003 -0.00005 -0.00002 2.10169 A63 2.10709 0.00000 0.00001 -0.00002 -0.00000 2.10709 A64 2.07832 0.00000 0.00004 -0.00001 0.00003 2.07835 A65 2.09775 -0.00000 -0.00005 0.00003 -0.00002 2.09773 A66 2.10059 0.00001 0.00006 -0.00005 0.00001 2.10060 A67 2.13659 -0.00001 -0.00006 0.00005 -0.00001 2.13659 A68 2.04600 0.00000 -0.00000 0.00000 -0.00000 2.04600 A69 2.09020 -0.00000 -0.00005 0.00003 -0.00002 2.09019 A70 2.08738 0.00000 0.00007 -0.00005 0.00001 2.08739 A71 2.10556 0.00000 -0.00002 0.00002 0.00000 2.10556 A72 2.07185 -0.00000 -0.00003 0.00001 -0.00002 2.07183 A73 2.07432 0.00000 0.00001 -0.00001 0.00000 2.07432 A74 2.13701 -0.00000 0.00002 0.00000 0.00002 2.13703 A75 2.06503 -0.00000 -0.00001 0.00000 -0.00000 2.06503 A76 2.09479 0.00000 0.00000 -0.00002 -0.00001 2.09478 A77 2.12333 -0.00000 0.00000 0.00001 0.00002 2.12335 A78 2.07740 -0.00000 -0.00000 -0.00001 -0.00002 2.07738 A79 2.12431 0.00000 0.00001 0.00002 0.00003 2.12434 A80 2.08147 -0.00000 -0.00001 -0.00001 -0.00001 2.08145 A81 2.07660 -0.00001 -0.00007 0.00006 -0.00001 2.07659 A82 2.05561 0.00000 0.00003 -0.00004 -0.00001 2.05560 A83 2.15070 0.00000 0.00004 -0.00002 0.00002 2.15072 A84 3.14458 -0.00001 -0.00029 0.00016 -0.00014 3.14445 A85 3.14251 0.00000 -0.00033 0.00036 0.00003 3.14254 D1 -0.00057 -0.00000 -0.00024 0.00020 -0.00004 -0.00061 D2 3.13533 -0.00000 0.00015 0.00028 0.00043 3.13576 D3 0.00620 0.00000 0.00023 -0.00021 0.00001 0.00621 D4 -3.10946 0.00000 0.00004 0.00003 0.00007 -3.10939 D5 1.14799 0.00000 0.00081 -0.00005 0.00076 1.14875 D6 -0.95390 0.00000 0.00094 -0.00011 0.00083 -0.95307 D7 -3.03114 0.00000 0.00082 -0.00003 0.00079 -3.03035 D8 0.00648 -0.00000 0.00006 -0.00018 -0.00011 0.00636 D9 3.07639 -0.00000 -0.00013 -0.00003 -0.00016 3.07623 D10 -0.00879 0.00000 -0.00003 0.00017 0.00014 -0.00865 D11 -3.14122 0.00000 0.00019 0.00000 0.00019 -3.14103 D12 -3.07210 0.00000 0.00020 0.00000 0.00020 -3.07190 D13 0.07865 0.00000 0.00041 -0.00016 0.00025 0.07891 D14 -1.41069 -0.00000 -0.00049 -0.00014 -0.00063 -1.41132 D15 2.73498 -0.00000 -0.00067 -0.00006 -0.00073 2.73425 D16 0.68439 -0.00000 -0.00066 -0.00013 -0.00080 0.68360 D17 1.64453 -0.00000 -0.00073 0.00004 -0.00069 1.64384 D18 -0.49298 0.00000 -0.00091 0.00012 -0.00079 -0.49378 D19 -2.54357 0.00000 -0.00090 0.00005 -0.00086 -2.54443 D20 -0.00236 0.00000 -0.00008 0.00014 0.00005 -0.00230 D21 3.13089 -0.00000 -0.00010 0.00020 0.00010 3.13099 D22 -0.00267 0.00000 0.00007 -0.00004 0.00003 -0.00264 D23 -3.13577 0.00000 0.00009 -0.00010 -0.00002 -3.13578 D24 0.00672 -0.00000 -0.00002 -0.00008 -0.00010 0.00662 D25 3.13862 -0.00000 -0.00025 0.00010 -0.00015 3.13846 D26 -0.00526 0.00000 0.00018 -0.00013 0.00005 -0.00521 D27 -3.14111 0.00000 -0.00021 -0.00021 -0.00042 -3.14153 D28 0.01031 0.00000 -0.00000 -0.00004 -0.00004 0.01027 D29 3.14084 -0.00000 -0.00003 0.00000 -0.00003 3.14081 D30 1.20680 0.00000 -0.00035 -0.00005 -0.00040 1.20640 D31 -2.96014 -0.00001 -0.00044 -0.00006 -0.00051 -2.96065 D32 -0.85119 -0.00000 -0.00035 -0.00002 -0.00038 -0.85156 D33 -2.96078 0.00000 -0.00013 -0.00023 -0.00036 -2.96113 D34 -0.84453 -0.00000 -0.00023 -0.00024 -0.00047 -0.84500 D35 1.26442 -0.00000 -0.00014 -0.00020 -0.00034 1.26408 D36 -0.87804 0.00000 -0.00009 -0.00018 -0.00027 -0.87831 D37 1.23820 -0.00000 -0.00018 -0.00020 -0.00038 1.23782 D38 -2.93603 -0.00000 -0.00010 -0.00016 -0.00025 -2.93628 D39 -0.96029 -0.00001 -0.00023 0.00032 0.00009 -0.96020 D40 1.16501 -0.00000 -0.00022 0.00031 0.00009 1.16510 D41 -3.05613 -0.00000 -0.00016 0.00024 0.00008 -3.05604 D42 -3.07243 -0.00000 -0.00004 0.00032 0.00029 -3.07214 D43 -0.94713 0.00000 -0.00003 0.00031 0.00028 -0.94685 D44 1.11492 0.00000 0.00004 0.00024 0.00028 1.11520 D45 1.08632 0.00000 -0.00011 0.00024 0.00013 1.08644 D46 -3.07157 0.00000 -0.00010 0.00023 0.00013 -3.07144 D47 -1.00952 0.00000 -0.00004 0.00016 0.00012 -1.00940 D48 0.06399 0.00000 0.00011 0.00022 0.00033 0.06433 D49 -3.07971 -0.00000 -0.00005 0.00026 0.00021 -3.07950 D50 2.15685 0.00000 -0.00000 0.00020 0.00019 2.15704 D51 -0.98685 -0.00000 -0.00017 0.00024 0.00007 -0.98678 D52 -2.02280 0.00000 0.00002 0.00031 0.00033 -2.02247 D53 1.11669 -0.00000 -0.00014 0.00034 0.00020 1.11689 D54 1.01120 -0.00000 0.00031 0.00004 0.00035 1.01155 D55 3.10842 -0.00000 0.00024 0.00008 0.00033 3.10875 D56 -1.07532 -0.00000 0.00033 0.00002 0.00036 -1.07497 D57 -1.11558 0.00000 0.00038 0.00001 0.00040 -1.11518 D58 0.98164 0.00000 0.00032 0.00006 0.00037 0.98201 D59 3.08108 0.00000 0.00041 -0.00000 0.00040 3.08148 D60 3.08644 -0.00000 0.00016 0.00015 0.00031 3.08675 D61 -1.09953 -0.00000 0.00010 0.00019 0.00029 -1.09924 D62 0.99991 -0.00000 0.00019 0.00013 0.00032 1.00023 D63 2.30371 -0.00000 -0.00162 -0.00019 -0.00181 2.30190 D64 -0.84413 -0.00000 -0.00119 -0.00010 -0.00129 -0.84543 D65 -1.84144 -0.00000 -0.00166 -0.00018 -0.00184 -1.84329 D66 1.29390 -0.00000 -0.00124 -0.00009 -0.00133 1.29257 D67 0.25128 0.00000 -0.00152 -0.00024 -0.00176 0.24952 D68 -2.89656 0.00000 -0.00110 -0.00014 -0.00124 -2.89780 D69 -0.01054 -0.00000 -0.00018 0.00019 0.00001 -0.01053 D70 -3.14016 -0.00000 -0.00014 0.00014 -0.00000 -3.14016 D71 3.10263 -0.00000 0.00003 -0.00007 -0.00005 3.10259 D72 -0.02698 0.00000 0.00006 -0.00012 -0.00006 -0.02704 D73 2.88015 0.00000 0.00014 0.00048 0.00062 2.88077 D74 -0.26206 0.00000 0.00011 0.00059 0.00070 -0.26137 D75 -0.27401 -0.00000 0.00010 0.00053 0.00063 -0.27338 D76 2.86696 -0.00000 0.00007 0.00064 0.00071 2.86768 D77 3.12999 0.00000 0.00017 0.00002 0.00018 3.13017 D78 -0.03225 0.00000 0.00016 0.00013 0.00029 -0.03195 D79 -0.01099 0.00000 0.00019 -0.00009 0.00010 -0.01089 D80 3.10996 0.00000 0.00019 0.00003 0.00021 3.11017 D81 -3.13315 -0.00000 -0.00011 -0.00002 -0.00014 -3.13329 D82 0.00078 -0.00000 -0.00011 -0.00003 -0.00014 0.00063 D83 0.00783 -0.00000 -0.00014 0.00008 -0.00006 0.00777 D84 -3.14142 -0.00000 -0.00014 0.00008 -0.00006 -3.14149 D85 0.00618 -0.00000 -0.00009 0.00005 -0.00004 0.00614 D86 3.13795 -0.00000 -0.00003 -0.00000 -0.00003 3.13792 D87 -3.11496 -0.00000 -0.00008 -0.00007 -0.00015 -3.11511 D88 0.01682 -0.00000 -0.00002 -0.00012 -0.00014 0.01668 D89 3.14091 -0.00000 -0.00010 0.00006 -0.00004 3.14087 D90 0.00191 -0.00000 -0.00007 0.00001 -0.00006 0.00185 D91 0.00905 -0.00000 -0.00016 0.00012 -0.00005 0.00900 D92 -3.12995 -0.00000 -0.00013 0.00006 -0.00007 -3.13002 D93 3.13917 0.00000 0.00015 -0.00007 0.00008 3.13925 D94 -0.00003 0.00000 0.00009 0.00001 0.00010 0.00007 D95 -0.00502 0.00000 0.00012 -0.00002 0.00010 -0.00492 D96 3.13897 0.00000 0.00006 0.00006 0.00012 3.13909 D97 0.00009 -0.00000 -0.00001 -0.00003 -0.00004 0.00004 D98 -3.13376 -0.00000 -0.00002 -0.00002 -0.00004 -3.13380 D99 3.13927 -0.00000 0.00005 -0.00011 -0.00006 3.13920 D100 0.00542 -0.00000 0.00004 -0.00011 -0.00006 0.00536 D101 3.13461 -0.00000 -0.00005 -0.00007 -0.00012 3.13449 D102 -0.01705 0.00000 -0.00008 -0.00001 -0.00009 -0.01713 D103 -0.00499 0.00000 0.00011 -0.00010 0.00000 -0.00498 D104 3.12655 0.00000 0.00008 -0.00004 0.00004 3.12658 D105 0.03254 0.00000 0.00015 -0.00016 -0.00001 0.03252 D106 -3.13465 0.00000 0.00008 -0.00006 0.00003 -3.13462 D107 -3.11110 -0.00000 -0.00001 -0.00012 -0.00014 -3.11123 D108 0.00490 -0.00000 -0.00007 -0.00002 -0.00010 0.00480 D109 -3.13946 -0.00000 -0.00007 0.00006 -0.00001 -3.13948 D110 -0.00047 0.00000 -0.00008 0.00017 0.00009 -0.00038 D111 0.01229 -0.00000 -0.00004 -0.00000 -0.00004 0.01225 D112 -3.13190 -0.00000 -0.00005 0.00011 0.00006 -3.13184 D113 -3.13796 -0.00000 0.00000 0.00001 0.00001 -3.13795 D114 -0.00496 0.00000 0.00007 -0.00004 0.00003 -0.00493 D115 0.00624 -0.00000 0.00001 -0.00011 -0.00009 0.00614 D116 3.13924 0.00000 0.00008 -0.00015 -0.00007 3.13916 D117 -0.00628 0.00000 0.00002 -0.00002 0.00000 -0.00628 D118 3.12991 0.00000 0.00001 0.00004 0.00005 3.12997 D119 -3.13913 -0.00000 -0.00004 0.00002 -0.00002 -3.13915 D120 -0.00294 -0.00000 -0.00005 0.00008 0.00003 -0.00291 D121 3.11708 -0.00000 -0.00005 0.00019 0.00013 3.11722 D122 0.00080 0.00000 0.00001 0.00008 0.00009 0.00089 D123 -0.01925 -0.00000 -0.00005 0.00013 0.00008 -0.01916 D124 -3.13553 0.00000 0.00002 0.00003 0.00004 -3.13549 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005193 0.000006 NO RMS Displacement 0.000872 0.000004 NO Predicted change in Energy=-1.934591D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904629 8.065006 6.675857 2 9 0 -1.752313 11.004221 3.035837 3 9 0 2.296008 9.258909 -0.100200 4 8 0 1.182445 8.323472 4.443729 5 7 0 1.088706 11.261582 5.002193 6 7 0 2.345151 11.047088 5.440625 7 7 0 2.230345 12.965690 4.247502 8 7 0 -0.469159 7.320944 6.504696 9 7 0 3.560519 4.031585 12.060350 10 6 0 2.985802 12.095612 4.963167 11 6 0 1.043450 12.403216 4.290281 12 6 0 0.041024 10.303204 5.229400 13 6 0 0.060668 9.131579 4.219199 14 6 0 -1.251075 8.299203 4.378311 15 6 0 -1.235807 7.070698 3.468189 16 6 0 -1.416538 7.872450 5.805651 17 6 0 -2.172453 7.351748 8.051288 18 6 0 -0.872475 7.022637 7.785945 19 6 0 2.812880 4.542340 11.337445 20 6 0 0.073906 6.393634 8.712221 21 6 0 -0.174515 6.353025 10.086977 22 6 0 0.717325 5.746097 10.949456 23 6 0 1.888145 5.169936 10.448293 24 6 0 2.150238 5.213591 9.077056 25 6 0 1.249604 5.820185 8.221479 26 6 0 0.168970 9.642336 2.794942 27 6 0 1.206930 9.217165 1.972880 28 6 0 1.289004 9.684131 0.673948 29 6 0 0.369183 10.570494 0.144900 30 6 0 -0.666941 11.007180 0.957893 31 6 0 -0.744844 10.538023 2.253304 32 1 0 4.037218 12.241953 5.144427 33 1 0 0.133947 12.769993 3.843678 34 1 0 1.064478 7.915041 5.314606 35 1 0 -2.087795 8.944780 4.109404 36 1 0 -2.732169 7.193112 8.956437 37 1 0 -1.064337 6.816654 10.490037 38 1 0 0.521805 5.720643 12.011648 39 1 0 3.056826 4.769764 8.691891 40 1 0 1.444670 5.849927 7.159736 41 1 0 1.945593 8.533061 2.358527 42 1 0 0.472147 10.911653 -0.874207 43 1 0 -1.409482 11.707253 0.604494 44 1 0 -0.911140 10.826287 5.183087 45 1 0 0.173917 9.900992 6.231326 46 1 0 -0.369405 6.454708 3.699494 47 1 0 -2.138112 6.477752 3.608594 48 1 0 -1.177076 7.372456 2.423969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818356 0.000000 3 F 8.624788 5.410152 0.000000 4 O 4.664051 4.216797 4.770991 0.000000 5 N 5.382004 3.464705 5.612726 2.992184 0.000000 6 N 6.162694 4.751216 5.822434 3.124703 1.347918 7 N 7.502104 4.601854 5.713760 4.763065 2.185608 8 N 2.552340 5.219769 7.417985 2.824967 4.495896 9 N 9.330563 12.581163 13.296724 9.060267 10.401937 10 C 7.340046 5.230246 5.844689 4.213189 2.072705 11 C 6.332327 3.368547 5.543636 4.084995 1.346178 12 C 3.972233 2.918766 5.880488 2.416498 1.437967 13 C 3.995714 2.862522 4.865200 1.400655 2.491355 14 C 2.840388 3.061143 5.793090 2.434520 3.826159 15 C 3.750033 3.990778 5.476804 2.892933 5.031901 16 C 1.734575 4.194354 7.112267 2.968664 4.290455 17 C 1.713660 6.218668 9.489529 5.021362 5.934555 18 C 2.539386 6.260243 8.788144 4.133433 5.437293 19 C 8.174931 11.467937 12.382766 8.029857 9.394488 20 C 3.976422 7.537501 9.529234 4.813851 6.204115 21 C 4.692563 8.593116 10.877785 6.129457 7.179462 22 C 6.062965 9.816941 11.701580 7.013108 8.119632 23 C 6.751547 10.111197 11.320634 6.818914 8.210192 24 C 6.280765 9.233505 10.030347 5.663541 7.369501 25 C 4.968483 7.923169 9.064774 4.532367 6.324436 26 C 5.195814 2.367296 3.612915 2.342015 2.887877 27 C 6.352195 3.616707 2.342113 2.627619 3.656550 28 C 7.498735 4.070721 1.339468 4.009239 4.611093 29 C 7.723258 3.611978 2.343711 4.918377 4.958691 30 C 6.808726 2.344332 3.599317 4.772167 4.416264 31 C 5.508127 1.358195 4.052393 3.662873 3.382579 32 H 8.245083 6.284648 6.279847 4.898490 3.110479 33 H 6.276231 2.707127 5.705821 4.607707 2.128151 34 H 4.198727 4.761316 5.713385 0.969102 3.361179 35 H 2.833355 2.346570 6.085817 3.345485 4.031725 36 H 2.447649 7.109020 10.562800 6.080004 6.840144 37 H 4.415091 8.577536 11.375837 6.623925 7.383049 38 H 6.760707 10.660816 12.742213 8.030228 8.952979 39 H 7.103659 9.694700 9.901117 5.847138 7.722115 40 H 4.904806 7.334439 8.065520 3.682917 5.836755 41 H 6.510228 4.498877 2.587467 2.230334 3.894619 42 H 8.746969 4.499471 2.580139 5.956815 5.919010 43 H 7.236219 2.554059 4.496847 5.736531 5.077334 44 H 3.718472 2.312988 6.376173 3.345718 2.054650 45 H 3.611910 3.890839 6.708485 2.588669 2.049100 46 H 4.228376 4.801140 5.422697 2.540552 5.189331 47 H 3.537658 4.578844 6.414936 3.889760 5.936287 48 H 4.641402 3.727600 4.689610 3.248261 5.187129 6 7 8 9 10 6 N 0.000000 7 N 2.262246 0.000000 8 N 4.789231 6.651722 0.000000 9 N 9.721891 11.942705 7.610748 0.000000 10 C 1.318258 1.356439 6.091841 10.757734 0.000000 11 C 2.203815 1.314126 5.746399 11.695889 2.078492 12 C 2.430428 3.584143 3.283373 9.918767 3.457648 13 C 3.221787 4.405531 2.963547 9.987119 4.230294 14 C 4.648894 5.823530 2.467771 10.018868 5.718908 15 C 5.703107 6.882766 3.141774 10.298844 6.731025 16 C 4.935774 6.455128 1.300134 8.868179 6.158367 17 C 6.393735 8.085158 2.300893 7.743580 7.658221 18 C 5.661258 7.580762 1.375954 6.846048 6.970614 19 C 8.792213 11.025401 6.468994 1.158632 9.885001 20 C 6.125073 8.232610 2.455197 5.380122 7.419373 21 C 7.069054 9.143859 3.722421 4.820142 8.319756 22 C 7.816491 9.966340 4.862487 3.501056 9.016539 23 C 7.734759 9.966980 5.073035 2.586775 8.902609 24 C 6.876867 9.133786 4.233109 3.505150 8.061294 25 C 6.021120 8.234840 2.855481 4.824557 7.280932 26 C 3.702530 4.171796 4.422481 11.350371 4.319064 27 C 4.082820 4.502524 5.190596 11.583897 4.515713 28 C 5.068955 4.942169 6.532489 12.913606 5.204975 29 C 5.672415 5.102179 7.190924 13.961372 5.691079 30 C 5.400850 4.801203 6.662918 13.776607 5.528964 31 C 4.468359 4.326909 5.338532 12.531881 4.866947 32 H 2.092493 2.143143 6.809852 10.745574 1.076915 33 H 3.226153 2.143888 6.094004 12.474569 3.137057 34 H 3.386107 5.292165 2.030100 8.174137 4.614344 35 H 5.083587 5.901959 3.315758 10.920645 6.033080 36 H 7.279645 8.951160 3.338950 7.695938 8.525017 37 H 7.417395 9.361348 4.060972 5.622436 8.649701 38 H 8.652973 10.756012 5.819751 3.476935 9.817974 39 H 7.105069 9.359961 4.870823 3.484987 8.220491 40 H 5.547674 7.728679 2.501142 5.639078 6.797690 41 H 3.997413 4.826750 4.948835 10.816499 4.534089 42 H 6.588140 5.791565 8.259991 14.972513 6.464917 43 H 6.158023 5.301274 7.411902 14.657879 6.202208 44 H 3.273913 3.914242 3.772191 10.651782 4.104353 45 H 2.579341 4.190087 2.672999 8.938486 3.785669 46 H 5.611622 7.032205 2.937597 9.550903 6.683868 47 H 6.658439 7.847609 3.447286 10.482858 7.723323 48 H 5.916858 6.798533 4.141995 11.245713 6.788615 11 12 13 14 15 11 C 0.000000 12 C 2.509353 0.000000 13 C 3.416800 1.547125 0.000000 14 C 4.702714 2.531776 1.561678 0.000000 15 C 5.857183 3.896313 2.547959 1.528980 0.000000 16 C 5.373614 2.892251 2.506865 1.498931 2.477741 17 C 7.071389 4.644742 4.779073 3.903507 4.686267 18 C 6.696347 4.258230 4.247360 3.658541 4.333282 19 C 10.704521 8.841887 8.905347 8.891529 9.203784 20 C 7.523872 5.236016 5.261536 4.916253 5.447351 21 C 8.466990 6.264697 6.496652 6.126618 6.741643 22 C 9.421687 7.344634 7.562343 7.319350 7.844657 23 C 9.537031 7.549778 7.604992 7.516095 7.879964 24 C 8.707979 6.719926 6.581466 6.570246 6.809811 25 C 7.670275 5.523646 5.328897 5.212376 5.507705 26 C 3.259328 2.525807 1.516941 2.515470 3.006655 27 C 3.943095 3.625430 2.523330 3.559571 3.579138 28 C 4.531179 4.763701 3.792483 4.700248 4.583937 29 C 4.582324 5.102085 4.331925 5.070086 5.086139 30 C 3.997395 4.386635 3.831895 4.401547 4.703306 31 C 3.290322 3.087050 2.547877 3.127977 3.706660 32 H 3.117406 4.442470 5.132584 6.640652 7.573403 33 H 1.077579 2.830884 3.658475 4.710848 5.873600 34 H 4.603629 2.599624 1.920290 2.527056 3.068139 35 H 4.668854 2.762531 2.159362 1.090497 2.156206 36 H 7.948175 5.590534 5.830867 4.937237 5.689899 37 H 8.607522 6.407197 6.778490 6.291742 7.028534 38 H 10.224892 8.199385 8.518767 8.249843 8.826242 39 H 9.038664 7.190471 6.928735 7.044283 7.141992 40 H 7.165218 5.052534 4.618599 4.582829 4.722580 41 H 4.418557 3.873333 2.715377 3.788523 3.673031 42 H 5.405838 6.148991 5.411170 6.114191 6.043711 43 H 4.481771 5.046293 4.675632 5.087396 5.452389 44 H 2.665376 1.087371 2.178422 2.673831 4.141344 45 H 3.284032 1.087792 2.157192 2.833725 4.199144 46 H 6.142471 4.161729 2.760562 2.154135 1.087933 47 H 6.760042 4.691453 3.500039 2.167252 1.088786 48 H 5.807100 4.235976 2.801674 2.164206 1.088532 16 17 18 19 20 16 C 0.000000 17 C 2.425989 0.000000 18 C 2.222555 1.366991 0.000000 19 C 7.718701 6.598874 5.687431 0.000000 20 C 3.585592 2.530008 1.466038 4.221501 0.000000 21 C 4.709673 3.022124 2.496052 3.710361 1.397610 22 C 5.960996 4.396397 3.763618 2.447635 2.416301 23 C 6.307031 5.195613 4.259298 1.428147 2.793358 24 C 5.522093 4.930474 3.751854 2.449292 2.415939 25 C 4.142020 3.753015 2.477660 3.712946 1.397118 26 C 3.835453 6.193402 5.732149 10.294395 6.751096 27 C 4.835388 7.200491 6.552221 10.589058 7.394241 28 C 6.077543 8.476252 7.895317 11.936096 8.770272 29 C 6.520149 8.906808 8.515549 12.945399 9.535845 30 C 5.821442 8.120653 7.908294 12.713710 9.053357 31 C 4.491728 6.768090 6.556245 11.451080 7.717767 32 H 7.019489 8.421637 7.637012 9.956732 7.914533 33 H 5.499024 7.237462 7.041765 11.446725 8.022735 34 H 2.529502 4.276033 3.264305 7.120858 3.852233 35 H 2.116066 4.252455 4.323030 9.779707 5.689220 36 H 3.481355 1.075984 2.203991 6.591158 2.927945 37 H 4.814792 2.731619 2.718705 4.574212 2.152945 38 H 6.848492 5.060038 4.636354 2.663076 3.397021 39 H 6.161820 5.867059 4.619046 2.666494 3.396349 40 H 3.756416 4.016704 2.671431 4.586396 2.141220 41 H 4.860350 7.124699 6.299187 9.864026 6.960589 42 H 7.577888 9.966509 9.588049 13.970384 10.605220 43 H 6.462027 8.660675 8.591114 13.577944 9.806642 44 H 3.060746 4.678666 4.609134 9.551567 5.750958 45 H 2.612609 3.913612 3.434633 7.858227 4.297255 46 H 2.746339 4.795183 4.156285 8.492490 5.032662 47 H 2.700539 4.527977 4.398749 9.380473 5.563013 48 H 3.426822 5.714711 5.382001 10.167563 6.485766 21 22 23 24 25 21 C 0.000000 22 C 1.381163 0.000000 23 C 2.405164 1.397835 0.000000 24 C 2.778979 2.417164 1.396743 0.000000 25 C 2.406682 2.780408 2.406088 1.382429 0.000000 26 C 8.006954 9.054141 9.029491 7.937516 6.724873 27 C 8.714944 9.636750 9.416833 8.209004 7.112404 28 C 10.091742 11.019119 10.783077 9.557179 8.479201 29 C 10.813304 11.837839 11.731717 10.566550 9.411254 30 C 10.258841 11.376578 11.431080 10.364506 9.128951 31 C 8.899770 10.036112 10.144301 9.126591 7.864791 32 H 8.766239 9.322885 9.097413 8.271888 7.647100 33 H 8.958315 10.008373 10.220519 9.410254 8.289129 34 H 5.172090 6.047840 5.879521 4.757387 3.587841 35 H 6.790377 8.055221 8.380875 7.520656 6.149023 36 H 2.919839 4.238513 5.259865 5.269815 4.275466 37 H 1.081293 2.128727 3.380913 3.860029 3.390226 38 H 2.142225 1.080338 2.148079 3.394220 3.860698 39 H 3.859345 3.394568 2.147302 1.080387 2.142598 40 H 3.382840 3.860283 3.387280 2.139828 1.079922 41 H 8.305200 9.114816 8.761177 7.496625 6.497561 42 H 11.888936 12.905118 12.773855 11.589285 10.452702 43 H 10.959488 12.127527 12.268302 11.252713 9.987330 44 H 6.678385 7.855650 8.219045 7.485812 6.241930 45 H 5.251239 6.310245 6.565385 5.828872 4.665919 46 H 6.391264 7.365125 7.231422 6.066889 4.844807 47 H 6.770577 7.910568 8.043793 7.063435 5.760878 48 H 7.795258 8.883564 8.867719 7.745661 6.473749 26 27 28 29 30 26 C 0.000000 27 C 1.390654 0.000000 28 C 2.398924 1.382757 0.000000 29 C 2.815011 2.423805 1.382607 0.000000 30 C 2.436452 2.783118 2.378404 1.387518 0.000000 31 C 1.389490 2.373336 2.712938 2.384843 1.379952 32 H 5.219333 5.217144 5.837835 6.422112 6.417231 33 H 3.298987 4.156172 4.572077 4.309767 3.475153 34 H 3.183424 3.589283 4.971498 5.853266 5.616056 35 H 2.703217 3.936260 4.873579 4.939330 4.025462 36 H 7.237356 8.269423 9.538062 9.933190 9.098845 37 H 8.289754 9.135813 10.493629 11.098116 10.420183 38 H 10.022567 10.652321 12.035002 12.820455 12.310406 39 H 8.176532 8.267200 9.568887 10.673469 10.610680 40 H 5.921250 6.188562 7.535967 8.523400 8.337807 41 H 2.139472 1.078121 2.143333 3.396520 3.861137 42 H 3.894321 3.393685 2.137954 1.079615 2.159453 43 H 3.399037 3.862464 3.373377 2.160346 1.079981 44 H 2.876041 4.169043 5.145628 5.204612 4.236109 45 H 3.446109 4.434986 5.672293 6.126251 5.453420 46 H 3.356938 3.619005 4.725825 5.488201 5.322585 47 H 3.999906 4.622689 5.535173 5.918973 5.450347 48 H 2.664923 3.047937 3.806306 4.220489 3.952321 31 32 33 34 35 31 C 0.000000 32 H 5.842097 0.000000 33 H 2.878065 4.148048 0.000000 34 H 4.418739 5.252458 5.157526 0.000000 35 H 2.790528 7.032667 4.431592 3.528414 0.000000 36 H 7.750476 9.265355 8.090520 5.310239 5.193966 37 H 9.044028 9.167076 9.002901 5.702929 6.803593 38 H 10.956132 10.101700 10.796273 7.068257 8.924715 39 H 9.443564 8.329422 9.800615 5.026756 8.055872 40 H 7.130589 7.186151 7.784700 2.795308 5.600085 41 H 3.356992 5.088420 4.841419 3.145905 4.416255 42 H 3.376683 7.120631 5.081953 6.901590 5.937867 43 H 2.127773 7.110797 3.742179 6.533491 4.513951 44 H 2.948623 5.147023 2.581514 3.520755 2.465234 45 H 4.132142 4.646132 3.732778 2.361669 3.245341 46 H 4.348089 7.416088 6.336954 2.607140 3.053089 47 H 4.501534 8.586006 6.694013 3.902930 2.517850 48 H 3.199495 7.635558 5.733041 3.697937 2.478367 36 37 38 39 40 36 H 0.000000 37 H 2.296805 0.000000 38 H 4.700088 2.456092 0.000000 39 H 6.281327 4.940352 4.283842 0.000000 40 H 4.741125 4.280255 4.940592 2.472508 0.000000 41 H 8.198130 8.838959 10.154783 7.450419 5.522838 42 H 10.988027 12.176857 13.892239 11.658198 9.545214 43 H 9.585505 11.034539 13.026609 11.553469 9.242600 44 H 5.545654 6.653146 8.645819 8.045988 5.849884 45 H 4.817071 5.402133 7.142021 6.379267 4.346020 46 H 5.810624 6.835599 8.391962 6.285071 3.953468 47 H 5.428081 6.972956 8.846451 7.466225 5.083415 48 H 6.717411 8.085980 9.876146 7.999173 5.623089 41 42 43 44 45 41 H 0.000000 42 H 4.275431 0.000000 43 H 4.940512 2.521917 0.000000 44 H 4.625792 6.213821 4.689132 0.000000 45 H 4.473103 7.183243 6.118086 1.769837 0.000000 46 H 3.387766 6.441375 6.184660 4.648142 4.310714 47 H 4.739579 6.824107 6.074800 4.784793 4.893136 48 H 3.332019 5.111147 4.706907 4.428589 4.765988 46 47 48 46 H 0.000000 47 H 1.771191 0.000000 48 H 1.766792 1.768452 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395394 0.0704310 0.0655749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3202739030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2804708153 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.001561 0.000418 -0.000200 Rot= 1.000000 -0.000009 -0.000022 0.000033 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872177 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006165 0.000004238 -0.000002345 2 9 0.000010797 -0.000004606 0.000000300 3 9 -0.000002718 0.000002251 0.000002349 4 8 -0.000007683 0.000003215 -0.000012790 5 7 0.000046380 0.000016057 0.000026389 6 7 0.000011153 -0.000007779 -0.000003262 7 7 -0.000020119 0.000007175 0.000001117 8 7 -0.000011111 0.000004695 0.000007382 9 7 0.000003391 -0.000001835 0.000003492 10 6 -0.000030900 -0.000024234 0.000007714 11 6 -0.000005673 0.000009350 -0.000014022 12 6 -0.000006519 0.000008526 -0.000018647 13 6 0.000005309 -0.000011906 0.000007262 14 6 -0.000006360 -0.000003249 -0.000001675 15 6 0.000000537 -0.000002530 -0.000007399 16 6 0.000014370 -0.000001466 0.000021966 17 6 0.000013467 -0.000009488 -0.000027710 18 6 0.000000307 0.000001649 -0.000008218 19 6 -0.000011746 0.000005931 -0.000005753 20 6 0.000015396 0.000000112 -0.000015647 21 6 -0.000004467 -0.000001097 -0.000015242 22 6 0.000007011 -0.000004317 0.000004226 23 6 0.000008054 -0.000006039 -0.000003750 24 6 -0.000015582 0.000007425 -0.000004606 25 6 -0.000006735 -0.000001853 0.000015176 26 6 -0.000016102 0.000009056 0.000003036 27 6 -0.000000249 0.000001723 -0.000002857 28 6 0.000016716 0.000004490 -0.000004891 29 6 0.000000652 0.000000227 0.000008269 30 6 0.000004962 -0.000007216 0.000000640 31 6 -0.000006939 -0.000005526 0.000008082 32 1 0.000006024 0.000004576 0.000007777 33 1 -0.000001982 0.000000644 -0.000001097 34 1 0.000003171 -0.000006275 0.000016113 35 1 0.000000696 0.000003464 -0.000004401 36 1 -0.000007234 -0.000000961 0.000004135 37 1 -0.000005814 0.000004600 0.000006221 38 1 -0.000003085 -0.000002652 0.000011220 39 1 0.000006320 -0.000000163 0.000002327 40 1 -0.000000643 0.000001359 0.000000186 41 1 0.000008871 -0.000006097 0.000002869 42 1 0.000000903 0.000005028 -0.000011462 43 1 -0.000002481 0.000003420 -0.000003279 44 1 -0.000009635 -0.000009122 -0.000001885 45 1 0.000004094 0.000009337 0.000004979 46 1 0.000005848 0.000002511 0.000005604 47 1 -0.000003409 -0.000006086 -0.000002497 48 1 -0.000001079 0.000003440 -0.000005397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046380 RMS 0.000009602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026194 RMS 0.000006324 Search for a local minimum. Step number 208 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 DE= 1.37D-08 DEPred=-1.93D-08 R=-7.10D-01 Trust test=-7.10D-01 RLast= 5.11D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00135 0.00211 0.00288 0.00388 0.00535 Eigenvalues --- 0.00611 0.00721 0.00859 0.01038 0.01349 Eigenvalues --- 0.01504 0.01576 0.01714 0.01828 0.01882 Eigenvalues --- 0.01992 0.02021 0.02087 0.02118 0.02151 Eigenvalues --- 0.02170 0.02171 0.02223 0.02230 0.02283 Eigenvalues --- 0.02333 0.02361 0.02370 0.02506 0.02557 Eigenvalues --- 0.02728 0.03286 0.03765 0.03899 0.04149 Eigenvalues --- 0.04540 0.04800 0.05027 0.05301 0.05348 Eigenvalues --- 0.05536 0.05598 0.05656 0.06212 0.06570 Eigenvalues --- 0.07555 0.08034 0.08188 0.08390 0.11043 Eigenvalues --- 0.11740 0.12629 0.13047 0.13508 0.13580 Eigenvalues --- 0.13949 0.14320 0.14664 0.15021 0.15141 Eigenvalues --- 0.15376 0.15561 0.15788 0.15956 0.16364 Eigenvalues --- 0.17069 0.17474 0.18639 0.19195 0.19621 Eigenvalues --- 0.20241 0.20607 0.21130 0.22041 0.22099 Eigenvalues --- 0.22231 0.22635 0.22763 0.23573 0.23993 Eigenvalues --- 0.24261 0.24895 0.25463 0.26041 0.26670 Eigenvalues --- 0.28114 0.28588 0.29099 0.29809 0.31579 Eigenvalues --- 0.32822 0.34040 0.34286 0.34899 0.35785 Eigenvalues --- 0.36457 0.36867 0.37283 0.39395 0.40969 Eigenvalues --- 0.41217 0.42350 0.42840 0.43380 0.43820 Eigenvalues --- 0.44731 0.44847 0.45880 0.45998 0.46516 Eigenvalues --- 0.46945 0.47736 0.48050 0.48725 0.49165 Eigenvalues --- 0.49480 0.49844 0.50253 0.50421 0.52179 Eigenvalues --- 0.52746 0.53602 0.54071 0.55889 0.56072 Eigenvalues --- 0.58334 0.59173 0.59653 0.61277 0.62213 Eigenvalues --- 0.62720 0.63456 0.63766 0.65697 0.67525 Eigenvalues --- 0.71372 0.75149 1.33358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.28810474D-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=T Rises=F RFO-DIIS coefs: 0.23519 0.13241 0.63239 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034957 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00001 0.00000 0.00002 3.27789 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00001 3.23834 R3 2.56662 -0.00001 -0.00001 -0.00001 -0.00002 2.56660 R4 2.53123 -0.00000 -0.00001 0.00000 -0.00001 2.53122 R5 2.64685 -0.00000 -0.00003 0.00000 -0.00003 2.64683 R6 1.83134 0.00002 0.00002 0.00001 0.00003 1.83137 R7 2.54720 -0.00001 -0.00003 0.00000 -0.00003 2.54717 R8 2.54391 0.00000 0.00001 0.00001 0.00001 2.54392 R9 2.71736 0.00001 0.00001 0.00001 0.00002 2.71738 R10 2.49115 -0.00002 -0.00002 -0.00001 -0.00002 2.49112 R11 2.56330 0.00002 0.00002 0.00001 0.00003 2.56333 R12 2.48334 -0.00002 -0.00001 -0.00002 -0.00002 2.48331 R13 2.45690 -0.00002 -0.00002 -0.00001 -0.00003 2.45687 R14 2.60018 -0.00002 -0.00002 -0.00002 -0.00004 2.60013 R15 2.18950 0.00001 0.00000 0.00000 0.00001 2.18950 R16 2.03507 0.00001 0.00002 0.00001 0.00003 2.03510 R17 2.03633 0.00000 0.00001 -0.00000 0.00000 2.03633 R18 2.92364 0.00001 0.00000 0.00001 0.00001 2.92365 R19 2.05483 0.00000 0.00001 -0.00000 0.00001 2.05484 R20 2.05563 0.00000 0.00000 0.00001 0.00001 2.05564 R21 2.95114 -0.00000 0.00001 -0.00000 0.00000 2.95115 R22 2.86660 -0.00000 0.00001 -0.00000 0.00001 2.86661 R23 2.88935 0.00000 0.00003 -0.00001 0.00002 2.88937 R24 2.83257 -0.00000 -0.00001 0.00002 0.00001 2.83258 R25 2.06074 0.00000 0.00000 -0.00001 -0.00000 2.06074 R26 2.05590 0.00000 0.00001 0.00000 0.00001 2.05591 R27 2.05751 0.00001 0.00002 -0.00000 0.00002 2.05753 R28 2.05703 0.00001 0.00001 0.00000 0.00001 2.05704 R29 2.58324 -0.00001 -0.00002 -0.00001 -0.00003 2.58321 R30 2.03331 0.00001 0.00002 0.00000 0.00002 2.03334 R31 2.77041 -0.00000 -0.00000 -0.00001 -0.00001 2.77040 R32 2.69881 -0.00001 -0.00003 0.00000 -0.00002 2.69878 R33 2.64110 0.00001 0.00001 -0.00000 0.00000 2.64111 R34 2.64017 -0.00001 -0.00002 -0.00001 -0.00003 2.64014 R35 2.61002 0.00002 0.00003 0.00001 0.00004 2.61006 R36 2.04335 0.00001 0.00002 0.00001 0.00003 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04154 0.00001 0.00002 0.00001 0.00003 2.04157 R39 2.63946 -0.00001 -0.00000 -0.00000 -0.00001 2.63946 R40 2.61241 -0.00001 -0.00002 -0.00000 -0.00002 2.61239 R41 2.04164 0.00001 0.00001 0.00001 0.00001 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62795 0.00001 0.00002 0.00001 0.00003 2.62798 R44 2.62576 -0.00001 -0.00001 -0.00001 -0.00002 2.62573 R45 2.61303 0.00001 0.00001 0.00001 0.00002 2.61305 R46 2.03735 0.00001 0.00002 0.00001 0.00003 2.03739 R47 2.61275 0.00000 0.00001 0.00000 0.00001 2.61276 R48 2.62203 0.00000 0.00000 -0.00001 -0.00000 2.62203 R49 2.04018 0.00001 0.00003 0.00000 0.00003 2.04021 R50 2.60773 0.00000 0.00002 -0.00001 0.00001 2.60774 R51 2.04087 0.00001 0.00002 -0.00000 0.00002 2.04088 A1 1.56071 -0.00002 -0.00002 -0.00001 -0.00003 1.56068 A2 1.86473 0.00001 0.00001 0.00002 0.00002 1.86476 A3 1.91591 0.00002 0.00004 0.00001 0.00006 1.91597 A4 2.11963 0.00000 0.00004 -0.00000 0.00004 2.11967 A5 2.24500 -0.00002 -0.00007 -0.00002 -0.00009 2.24491 A6 1.78097 -0.00002 -0.00003 -0.00002 -0.00005 1.78091 A7 1.78369 -0.00000 -0.00001 0.00000 -0.00001 1.78368 A8 1.95956 0.00000 0.00000 0.00001 0.00001 1.95956 A9 2.01598 0.00001 0.00002 0.00001 0.00004 2.01602 A10 2.11952 -0.00001 -0.00000 -0.00001 -0.00001 2.11951 A11 2.14765 -0.00001 -0.00002 -0.00000 -0.00002 2.14763 A12 1.92820 -0.00001 -0.00003 -0.00001 -0.00003 1.92816 A13 2.13673 0.00001 0.00001 -0.00000 0.00001 2.13674 A14 2.21822 0.00001 0.00002 0.00001 0.00003 2.21824 A15 1.97393 0.00003 0.00009 0.00004 0.00013 1.97406 A16 1.88667 0.00000 0.00003 0.00001 0.00004 1.88671 A17 1.87859 -0.00002 -0.00006 -0.00002 -0.00008 1.87851 A18 1.92581 -0.00002 -0.00009 -0.00003 -0.00011 1.92570 A19 1.89637 0.00000 0.00005 0.00001 0.00006 1.89643 A20 1.90083 0.00000 -0.00004 -0.00001 -0.00005 1.90079 A21 1.92029 0.00000 0.00008 0.00001 0.00009 1.92038 A22 1.92716 0.00000 0.00002 0.00000 0.00002 1.92718 A23 1.86250 0.00000 -0.00000 0.00001 0.00001 1.86251 A24 1.90334 -0.00000 -0.00006 -0.00000 -0.00006 1.90328 A25 1.93798 0.00000 -0.00005 -0.00002 -0.00006 1.93791 A26 1.91250 -0.00000 -0.00000 -0.00000 -0.00000 1.91250 A27 1.93823 0.00000 0.00000 -0.00002 -0.00001 1.93821 A28 1.91930 -0.00001 -0.00002 -0.00000 -0.00002 1.91927 A29 1.87950 0.00000 0.00001 -0.00002 -0.00000 1.87950 A30 1.91683 0.00001 -0.00000 0.00002 0.00002 1.91685 A31 1.91404 -0.00000 -0.00000 -0.00000 -0.00001 1.91403 A32 1.89511 0.00000 0.00001 0.00002 0.00003 1.89514 A33 1.91381 -0.00001 -0.00007 -0.00002 -0.00009 1.91372 A34 1.93107 0.00001 0.00003 0.00001 0.00005 1.93112 A35 1.92711 -0.00000 -0.00002 -0.00000 -0.00003 1.92708 A36 1.90097 0.00000 0.00002 -0.00000 0.00002 1.90099 A37 1.89436 0.00001 0.00005 0.00001 0.00005 1.89441 A38 1.89588 -0.00000 -0.00000 -0.00000 -0.00001 1.89587 A39 1.98502 0.00001 0.00001 0.00000 0.00001 1.98503 A40 2.14220 0.00000 -0.00004 -0.00001 -0.00005 2.14216 A41 2.15595 -0.00001 0.00003 0.00001 0.00003 2.15598 A42 1.92914 0.00001 0.00001 0.00001 0.00003 1.92917 A43 2.11099 -0.00001 -0.00000 -0.00001 -0.00002 2.11098 A44 2.24271 -0.00000 -0.00001 0.00000 -0.00001 2.24270 A45 1.99029 -0.00000 -0.00000 -0.00001 -0.00001 1.99028 A46 2.08534 -0.00001 -0.00001 -0.00000 -0.00001 2.08532 A47 2.20750 0.00001 0.00001 0.00001 0.00003 2.20752 A48 2.11673 0.00001 -0.00000 0.00001 0.00000 2.11673 A49 2.09140 -0.00001 -0.00001 -0.00000 -0.00001 2.09139 A50 2.07506 -0.00000 0.00001 -0.00000 0.00000 2.07506 A51 2.10859 -0.00000 -0.00001 0.00000 -0.00001 2.10858 A52 2.09495 0.00000 0.00000 0.00001 0.00001 2.09496 A53 2.07947 -0.00000 0.00000 -0.00001 -0.00001 2.07946 A54 2.09219 -0.00001 -0.00002 -0.00000 -0.00002 2.09217 A55 2.10303 0.00000 0.00001 0.00001 0.00002 2.10305 A56 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 -0.00001 0.00001 -0.00000 2.09470 A58 2.09839 0.00000 -0.00000 -0.00000 -0.00001 2.09838 A59 2.09009 0.00000 0.00001 -0.00000 0.00001 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08819 -0.00001 -0.00002 -0.00001 -0.00003 2.08816 A62 2.10169 0.00000 0.00002 0.00001 0.00003 2.10171 A63 2.10709 0.00001 0.00000 0.00001 0.00001 2.10710 A64 2.07835 -0.00000 -0.00002 0.00000 -0.00001 2.07833 A65 2.09773 -0.00000 0.00001 -0.00001 0.00000 2.09773 A66 2.10060 0.00001 0.00000 0.00000 0.00001 2.10060 A67 2.13659 -0.00001 -0.00000 -0.00001 -0.00001 2.13658 A68 2.04600 0.00000 -0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00001 -0.00001 0.00000 2.09019 A70 2.08739 0.00000 -0.00000 0.00001 0.00001 2.08740 A71 2.10556 -0.00000 -0.00001 -0.00000 -0.00001 2.10555 A72 2.07183 0.00000 0.00001 0.00000 0.00001 2.07184 A73 2.07432 0.00000 -0.00000 0.00000 0.00000 2.07433 A74 2.13703 -0.00000 -0.00001 -0.00000 -0.00002 2.13701 A75 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 A76 2.09478 0.00000 0.00002 -0.00000 0.00002 2.09480 A77 2.12335 -0.00000 -0.00002 -0.00000 -0.00002 2.12332 A78 2.07738 0.00000 0.00001 0.00000 0.00002 2.07740 A79 2.12434 -0.00000 -0.00002 -0.00000 -0.00002 2.12432 A80 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00001 0.00000 -0.00001 -0.00001 2.07658 A82 2.05560 0.00001 0.00001 0.00001 0.00002 2.05562 A83 2.15072 0.00000 -0.00001 0.00000 -0.00001 2.15071 A84 3.14445 -0.00000 -0.00001 -0.00002 -0.00002 3.14442 A85 3.14254 -0.00000 0.00000 -0.00005 -0.00004 3.14249 D1 -0.00061 -0.00000 -0.00003 -0.00001 -0.00004 -0.00065 D2 3.13576 -0.00000 -0.00026 -0.00004 -0.00029 3.13547 D3 0.00621 0.00000 0.00005 0.00002 0.00007 0.00628 D4 -3.10939 0.00000 -0.00006 0.00000 -0.00005 -3.10945 D5 1.14875 -0.00000 -0.00034 0.00003 -0.00031 1.14844 D6 -0.95307 -0.00000 -0.00034 0.00002 -0.00031 -0.95338 D7 -3.03035 -0.00000 -0.00035 0.00002 -0.00033 -3.03068 D8 0.00636 0.00001 0.00004 0.00004 0.00008 0.00644 D9 3.07623 0.00000 0.00023 -0.00003 0.00020 3.07644 D10 -0.00865 -0.00001 -0.00004 -0.00005 -0.00010 -0.00874 D11 -3.14103 -0.00000 -0.00007 -0.00000 -0.00007 -3.14110 D12 -3.07190 -0.00001 -0.00026 0.00002 -0.00024 -3.07214 D13 0.07891 -0.00000 -0.00028 0.00007 -0.00022 0.07869 D14 -1.41132 -0.00000 0.00016 0.00001 0.00016 -1.41116 D15 2.73425 -0.00000 0.00018 0.00001 0.00019 2.73444 D16 0.68360 0.00001 0.00024 0.00003 0.00027 0.68386 D17 1.64384 -0.00000 0.00039 -0.00007 0.00032 1.64416 D18 -0.49378 0.00000 0.00042 -0.00007 0.00035 -0.49343 D19 -2.54443 0.00001 0.00048 -0.00005 0.00043 -2.54400 D20 -0.00230 -0.00000 -0.00002 -0.00001 -0.00004 -0.00234 D21 3.13099 -0.00001 -0.00005 -0.00006 -0.00011 3.13088 D22 -0.00264 -0.00000 0.00000 -0.00002 -0.00001 -0.00265 D23 -3.13578 0.00000 0.00003 0.00003 0.00006 -3.13572 D24 0.00662 0.00000 0.00002 0.00004 0.00006 0.00668 D25 3.13846 -0.00000 0.00005 -0.00001 0.00004 3.13850 D26 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D27 -3.14153 0.00000 0.00023 0.00003 0.00025 -3.14128 D28 0.01027 0.00000 0.00004 0.00002 0.00005 0.01032 D29 3.14081 -0.00000 -0.00001 0.00000 -0.00000 3.14081 D30 1.20640 -0.00000 0.00016 -0.00002 0.00014 1.20655 D31 -2.96065 -0.00000 0.00020 -0.00001 0.00019 -2.96046 D32 -0.85156 -0.00001 0.00014 -0.00003 0.00011 -0.85145 D33 -2.96113 0.00001 0.00020 0.00000 0.00020 -2.96093 D34 -0.84500 0.00001 0.00024 0.00001 0.00025 -0.84475 D35 1.26408 0.00000 0.00018 -0.00001 0.00017 1.26425 D36 -0.87831 0.00000 0.00014 -0.00002 0.00012 -0.87820 D37 1.23782 0.00000 0.00018 -0.00001 0.00017 1.23799 D38 -2.93628 -0.00000 0.00011 -0.00003 0.00009 -2.93619 D39 -0.96020 -0.00000 -0.00011 -0.00004 -0.00015 -0.96035 D40 1.16510 -0.00000 -0.00012 -0.00002 -0.00014 1.16495 D41 -3.05604 -0.00000 -0.00012 -0.00001 -0.00013 -3.05617 D42 -3.07214 -0.00000 -0.00019 -0.00005 -0.00024 -3.07238 D43 -0.94685 -0.00000 -0.00020 -0.00003 -0.00024 -0.94708 D44 1.11520 -0.00000 -0.00020 -0.00002 -0.00022 1.11498 D45 1.08644 -0.00000 -0.00010 -0.00003 -0.00012 1.08632 D46 -3.07144 0.00000 -0.00011 -0.00001 -0.00012 -3.07157 D47 -1.00940 0.00000 -0.00010 -0.00000 -0.00010 -1.00950 D48 0.06433 -0.00000 -0.00013 -0.00010 -0.00023 0.06409 D49 -3.07950 -0.00000 -0.00010 -0.00007 -0.00017 -3.07967 D50 2.15704 0.00000 -0.00006 -0.00009 -0.00015 2.15689 D51 -0.98678 0.00000 -0.00003 -0.00006 -0.00009 -0.98687 D52 -2.02247 -0.00000 -0.00016 -0.00010 -0.00027 -2.02273 D53 1.11689 -0.00000 -0.00013 -0.00007 -0.00020 1.11669 D54 1.01155 -0.00000 -0.00043 0.00007 -0.00036 1.01119 D55 3.10875 -0.00000 -0.00043 0.00007 -0.00036 3.10838 D56 -1.07497 -0.00000 -0.00043 0.00007 -0.00036 -1.07533 D57 -1.11518 0.00000 -0.00041 0.00007 -0.00034 -1.11552 D58 0.98201 0.00000 -0.00041 0.00007 -0.00034 0.98167 D59 3.08148 0.00001 -0.00041 0.00007 -0.00033 3.08115 D60 3.08675 -0.00000 -0.00042 0.00004 -0.00038 3.08637 D61 -1.09924 -0.00000 -0.00041 0.00003 -0.00038 -1.09962 D62 1.00023 -0.00000 -0.00041 0.00004 -0.00038 0.99985 D63 2.30190 0.00000 0.00083 -0.00001 0.00082 2.30272 D64 -0.84543 -0.00000 0.00058 -0.00004 0.00054 -0.84488 D65 -1.84329 0.00000 0.00082 -0.00002 0.00080 -1.84249 D66 1.29257 -0.00000 0.00057 -0.00005 0.00053 1.29309 D67 0.24952 0.00000 0.00082 0.00000 0.00082 0.25035 D68 -2.89780 0.00000 0.00057 -0.00003 0.00054 -2.89726 D69 -0.01053 -0.00000 -0.00006 -0.00002 -0.00008 -0.01061 D70 -3.14016 -0.00000 -0.00001 -0.00001 -0.00002 -3.14018 D71 3.10259 0.00000 0.00006 -0.00001 0.00005 3.10264 D72 -0.02704 0.00000 0.00011 0.00000 0.00011 -0.02693 D73 2.88077 -0.00000 -0.00053 -0.00010 -0.00063 2.88014 D74 -0.26137 -0.00000 -0.00059 -0.00011 -0.00070 -0.26206 D75 -0.27338 -0.00000 -0.00058 -0.00011 -0.00069 -0.27407 D76 2.86768 -0.00000 -0.00064 -0.00012 -0.00077 2.86691 D77 3.13017 -0.00000 -0.00010 -0.00003 -0.00013 3.13004 D78 -0.03195 -0.00000 -0.00017 -0.00004 -0.00021 -0.03217 D79 -0.01089 -0.00000 -0.00004 -0.00002 -0.00006 -0.01095 D80 3.11017 -0.00000 -0.00011 -0.00003 -0.00014 3.11003 D81 -3.13329 0.00000 0.00008 0.00002 0.00010 -3.13319 D82 0.00063 0.00000 0.00008 0.00004 0.00012 0.00075 D83 0.00777 0.00000 0.00003 0.00000 0.00003 0.00780 D84 -3.14149 0.00000 0.00002 0.00003 0.00004 -3.14144 D85 0.00614 0.00000 0.00001 0.00002 0.00003 0.00617 D86 3.13792 0.00000 0.00001 0.00001 0.00002 3.13794 D87 -3.11511 0.00000 0.00008 0.00003 0.00011 -3.11500 D88 0.01668 0.00000 0.00008 0.00002 0.00010 0.01678 D89 3.14087 -0.00000 0.00001 -0.00002 -0.00001 3.14086 D90 0.00185 0.00000 0.00003 0.00000 0.00003 0.00188 D91 0.00900 -0.00000 0.00001 -0.00001 -0.00000 0.00900 D92 -3.13002 0.00000 0.00003 0.00001 0.00004 -3.12998 D93 3.13925 -0.00000 -0.00002 -0.00000 -0.00002 3.13923 D94 0.00007 -0.00000 -0.00003 -0.00001 -0.00004 0.00003 D95 -0.00492 -0.00000 -0.00004 -0.00002 -0.00006 -0.00498 D96 3.13909 -0.00000 -0.00005 -0.00003 -0.00008 3.13901 D97 0.00004 0.00000 0.00001 0.00002 0.00003 0.00007 D98 -3.13380 0.00000 0.00002 -0.00000 0.00002 -3.13378 D99 3.13920 0.00000 0.00002 0.00003 0.00005 3.13925 D100 0.00536 0.00000 0.00003 0.00001 0.00004 0.00540 D101 3.13449 0.00000 0.00004 0.00005 0.00009 3.13458 D102 -0.01713 0.00000 0.00004 0.00004 0.00008 -0.01705 D103 -0.00498 0.00000 0.00001 0.00002 0.00003 -0.00496 D104 3.12658 0.00000 0.00001 0.00001 0.00002 3.12660 D105 0.03252 0.00000 0.00006 -0.00001 0.00005 0.03257 D106 -3.13462 0.00000 0.00002 -0.00003 -0.00001 -3.13463 D107 -3.11123 0.00000 0.00009 0.00002 0.00011 -3.11112 D108 0.00480 0.00000 0.00005 -0.00000 0.00005 0.00486 D109 -3.13948 0.00000 0.00001 -0.00002 -0.00000 -3.13948 D110 -0.00038 -0.00000 -0.00007 -0.00002 -0.00009 -0.00047 D111 0.01225 0.00000 0.00001 -0.00000 0.00001 0.01226 D112 -3.13184 -0.00000 -0.00007 -0.00001 -0.00007 -3.13192 D113 -3.13795 -0.00000 -0.00002 -0.00000 -0.00002 -3.13797 D114 -0.00493 -0.00000 0.00000 0.00001 0.00001 -0.00492 D115 0.00614 0.00000 0.00006 0.00000 0.00006 0.00620 D116 3.13916 0.00000 0.00008 0.00002 0.00009 3.13926 D117 -0.00628 0.00000 0.00001 0.00002 0.00002 -0.00626 D118 3.12997 -0.00000 -0.00003 0.00000 -0.00003 3.12994 D119 -3.13915 -0.00000 -0.00001 0.00000 -0.00001 -3.13917 D120 -0.00291 -0.00000 -0.00005 -0.00001 -0.00006 -0.00297 D121 3.11722 -0.00000 -0.00010 -0.00004 -0.00014 3.11708 D122 0.00089 -0.00000 -0.00006 -0.00002 -0.00008 0.00081 D123 -0.01916 -0.00000 -0.00007 -0.00002 -0.00009 -0.01925 D124 -3.13549 -0.00000 -0.00003 -0.00000 -0.00003 -3.13552 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002184 0.000006 NO RMS Displacement 0.000350 0.000004 NO Predicted change in Energy=-3.143795D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904974 8.064303 6.675695 2 9 0 -1.752109 11.004170 3.035839 3 9 0 2.296328 9.258832 -0.100042 4 8 0 1.182299 8.323106 4.443753 5 7 0 1.088871 11.261548 5.002149 6 7 0 2.345372 11.047046 5.440372 7 7 0 2.230167 12.965987 4.247781 8 7 0 -0.469172 7.321254 6.504809 9 7 0 3.560747 4.031793 12.060166 10 6 0 2.985804 12.095792 4.963142 11 6 0 1.043367 12.403339 4.290493 12 6 0 0.041206 10.303139 5.229365 13 6 0 0.060697 9.131438 4.219243 14 6 0 -1.251238 8.299367 4.378398 15 6 0 -1.236344 7.070953 3.468128 16 6 0 -1.416638 7.872519 5.805722 17 6 0 -2.172741 7.350987 8.051063 18 6 0 -0.872577 7.022517 7.785906 19 6 0 2.813028 4.542529 11.337325 20 6 0 0.073912 6.393697 8.712189 21 6 0 -0.174345 6.353340 10.086984 22 6 0 0.717545 5.746432 10.949459 23 6 0 1.888243 5.170088 10.448218 24 6 0 2.150185 5.213567 9.076949 25 6 0 1.249500 5.820099 8.221404 26 6 0 0.169068 9.642173 2.794978 27 6 0 1.207088 9.217004 1.972964 28 6 0 1.289286 9.684037 0.674055 29 6 0 0.369471 10.570389 0.144964 30 6 0 -0.666711 11.007038 0.957900 31 6 0 -0.744685 10.537888 2.253314 32 1 0 4.037215 12.242270 5.144399 33 1 0 0.133766 12.770076 3.844053 34 1 0 1.064426 7.914921 5.314775 35 1 0 -2.087821 8.945176 4.109624 36 1 0 -2.732546 7.191957 8.956101 37 1 0 -1.064033 6.817206 10.490106 38 1 0 0.522161 5.721141 12.011696 39 1 0 3.056734 4.769654 8.691767 40 1 0 1.444444 5.849694 7.159632 41 1 0 1.945719 8.532849 2.358631 42 1 0 0.472452 10.911561 -0.874155 43 1 0 -1.409228 11.707123 0.604453 44 1 0 -0.910994 10.826161 5.183048 45 1 0 0.174130 9.901049 6.231343 46 1 0 -0.369835 6.454978 3.699102 47 1 0 -2.138600 6.477970 3.608781 48 1 0 -1.178002 7.372853 2.423921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818761 0.000000 3 F 8.625024 5.410156 0.000000 4 O 4.664156 4.216762 4.771028 0.000000 5 N 5.382743 3.464648 5.612590 2.992487 0.000000 6 N 6.163514 4.751102 5.822053 3.125034 1.347905 7 N 7.502729 4.601745 5.714100 4.763694 2.185576 8 N 2.552343 5.219535 7.417968 2.824716 4.495710 9 N 9.330553 12.580897 13.296291 9.059919 10.401689 10 C 7.340777 5.230101 5.844617 4.213734 2.072641 11 C 6.332915 3.368460 5.543882 4.085473 1.346184 12 C 3.972938 2.918729 5.880367 2.416570 1.437976 13 C 3.996015 2.862488 4.865233 1.400641 2.491476 14 C 2.840365 3.060930 5.793290 2.434530 3.826184 15 C 3.749608 3.990374 5.477081 2.893020 5.031990 16 C 1.734583 4.194285 7.112385 2.968579 4.290550 17 C 1.713657 6.218934 9.489623 5.021354 5.935189 18 C 2.539395 6.260213 8.788130 4.133284 5.437459 19 C 8.174915 11.467691 12.382400 8.029531 9.394274 20 C 3.976430 7.537357 9.529089 4.813594 6.204072 21 C 4.692613 8.592916 10.877573 6.129153 7.179259 22 C 6.063022 9.816740 11.701323 7.012807 8.119414 23 C 6.751544 10.110986 11.320342 6.818613 8.210027 24 C 6.280713 9.233309 10.030089 5.663262 7.369427 25 C 4.968432 7.923025 9.064611 4.532130 6.324458 26 C 5.196092 2.367271 3.612938 2.342015 2.887908 27 C 6.352437 3.616699 2.342124 2.627635 3.656514 28 C 7.499002 4.070732 1.339462 4.009264 4.610976 29 C 7.723529 3.611984 2.343712 4.918390 4.958576 30 C 6.809015 2.344339 3.599314 4.772158 4.416196 31 C 5.508441 1.358186 4.052410 3.662861 3.382558 32 H 8.245863 6.284520 6.279788 4.899112 3.110432 33 H 6.276658 2.707057 5.706259 4.608102 2.128161 34 H 4.198875 4.761290 5.713486 0.969118 3.361286 35 H 2.833443 2.346310 6.086084 3.345490 4.031569 36 H 2.447647 7.109411 10.562920 6.080033 6.840946 37 H 4.415207 8.577308 11.375623 6.623604 7.382740 38 H 6.760812 10.660615 12.741943 8.029930 8.952711 39 H 7.103606 9.694518 9.900850 5.846893 7.722076 40 H 4.904705 7.334320 8.065407 3.682729 5.836894 41 H 6.510437 4.498885 2.587480 2.230366 3.894633 42 H 8.747235 4.499479 2.580172 5.956856 5.918903 43 H 7.236530 2.554085 4.496842 5.736533 5.077279 44 H 3.719114 2.312935 6.376085 3.345702 2.054689 45 H 3.612750 3.890824 6.708397 2.588781 2.049055 46 H 4.228116 4.800598 5.422500 2.540379 5.189302 47 H 3.536912 4.578659 6.415383 3.889740 5.936384 48 H 4.640918 3.726996 4.690232 3.248649 5.187284 6 7 8 9 10 6 N 0.000000 7 N 2.262274 0.000000 8 N 4.789177 6.651589 0.000000 9 N 9.721758 11.942514 7.610703 0.000000 10 C 1.318245 1.356455 6.091783 10.757620 0.000000 11 C 2.203854 1.314113 5.746178 11.695632 2.078486 12 C 2.430453 3.584107 3.283121 9.918508 3.457620 13 C 3.221871 4.405813 2.963333 9.986831 4.230489 14 C 4.648992 5.823623 2.467784 10.018830 5.719029 15 C 5.703311 6.883022 3.142075 10.299112 6.731316 16 C 4.935972 6.455214 1.300118 8.868123 6.158528 17 C 6.394521 8.085714 2.300854 7.743568 7.658917 18 C 5.661586 7.580910 1.375932 6.846027 6.970884 19 C 8.792126 11.025244 6.468953 1.158635 9.884930 20 C 6.125191 8.232580 2.455163 5.380108 7.419458 21 C 7.069006 9.143581 3.722332 4.820160 8.319619 22 C 7.816416 9.966067 4.862435 3.501065 9.016394 23 C 7.734734 9.966864 5.073007 2.586766 8.902588 24 C 6.876937 9.133854 4.233117 3.505119 8.061432 25 C 6.021299 8.234993 2.855520 4.824521 7.281163 26 C 3.702442 4.172110 4.422315 11.350047 4.319165 27 C 4.082605 4.502928 5.190504 11.583513 4.515796 28 C 5.068619 4.942467 6.532428 12.913208 5.204903 29 C 5.672102 5.102371 7.190816 13.961000 5.690948 30 C 5.400630 4.801323 6.662749 13.776275 5.528853 31 C 4.468225 4.327044 5.338338 12.531575 4.866907 32 H 2.092485 2.143155 6.809893 10.745547 1.076928 33 H 3.226186 2.143893 6.093671 12.474226 3.137060 34 H 3.386267 5.292514 2.029913 8.173775 4.614653 35 H 5.083498 5.901782 3.315729 10.920567 6.032955 36 H 7.280612 8.951885 3.338924 7.695933 8.525893 37 H 7.417237 9.360870 4.060852 5.622473 8.649392 38 H 8.652841 10.755625 5.819700 3.476960 9.817730 39 H 7.105157 9.360134 4.870879 3.484907 8.220704 40 H 5.547972 7.729028 2.501242 5.639037 6.798096 41 H 3.997254 4.827268 4.948783 10.816080 4.534294 42 H 6.587826 5.791758 8.259908 14.972156 6.464780 43 H 6.157828 5.301299 7.411731 14.657582 6.202060 44 H 3.273977 3.914138 3.771821 10.651510 4.104310 45 H 2.579386 4.189947 2.672820 8.938262 3.785596 46 H 5.611724 7.032375 2.938076 9.551371 6.684077 47 H 6.658617 7.847854 3.447477 10.482951 7.723583 48 H 5.917164 6.798914 4.142312 11.246139 6.789041 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417024 1.547130 0.000000 14 C 4.702714 2.531730 1.561680 0.000000 15 C 5.857278 3.896295 2.547957 1.528991 0.000000 16 C 5.373628 2.892302 2.506853 1.498937 2.477773 17 C 7.071880 4.645292 4.779236 3.903468 4.685995 18 C 6.696416 4.258331 4.247309 3.658530 4.333345 19 C 10.704292 8.841651 8.905082 8.891499 9.204054 20 C 7.523764 5.235921 5.261365 4.916233 5.447534 21 C 8.466677 6.264490 6.496419 6.126555 6.741815 22 C 9.421379 7.344419 7.562111 7.319319 7.844894 23 C 9.536839 7.549582 7.604758 7.516079 7.880228 24 C 8.707929 6.719780 6.581259 6.570253 6.810091 25 C 7.670306 5.523578 5.328743 5.212404 5.507966 26 C 3.259601 2.525760 1.516946 2.515475 3.006574 27 C 3.943409 3.625343 2.523351 3.559709 3.579303 28 C 4.531414 4.763595 3.792513 4.700396 4.584087 29 C 4.582494 5.101991 4.331936 5.070128 5.086071 30 C 3.997524 4.386573 3.831886 4.401471 4.703029 31 C 3.290461 3.087006 2.547866 3.127867 3.706365 32 H 3.117406 4.442469 5.132824 6.640856 7.573825 33 H 1.077581 2.830801 3.658660 4.710732 5.873544 34 H 4.603856 2.599588 1.920306 2.527232 3.068539 35 H 4.668612 2.762361 2.159361 1.090495 2.156210 36 H 7.948832 5.591218 5.831091 4.937206 5.689562 37 H 8.607045 6.406925 6.778231 6.291648 7.028674 38 H 10.224500 8.199149 8.518533 8.249815 8.826488 39 H 9.038695 7.190348 6.928555 7.044335 7.142332 40 H 7.165409 5.052542 4.618494 4.582888 4.722849 41 H 4.418939 3.873268 2.715417 3.788733 3.673370 42 H 5.406010 6.148911 5.411200 6.114244 6.043648 43 H 4.481834 5.046260 4.675633 5.087280 5.452027 44 H 2.665271 1.087374 2.178346 2.673558 4.141061 45 H 3.283888 1.087798 2.157247 2.833807 4.199314 46 H 6.142465 4.161610 2.760315 2.154085 1.087940 47 H 6.760151 4.691456 3.500066 2.167304 1.088796 48 H 5.807268 4.235983 2.801816 2.164202 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222529 1.366977 0.000000 19 C 7.718648 6.598852 5.687407 0.000000 20 C 3.585555 2.530008 1.466034 4.221483 0.000000 21 C 4.709607 3.022228 2.496054 3.710362 1.397613 22 C 5.960957 4.396482 3.763635 2.447625 2.416318 23 C 6.306991 5.195601 4.259287 1.428134 2.793352 24 C 5.522063 4.930385 3.751824 2.449276 2.415920 25 C 4.142008 3.752914 2.477635 3.712920 1.397101 26 C 3.835456 6.193548 5.732101 10.294104 6.750929 27 C 4.835453 7.200593 6.552180 10.588720 7.394072 28 C 6.077633 8.476379 7.895300 11.935754 8.770123 29 C 6.520190 8.906952 8.515520 12.945076 9.535694 30 C 5.821424 8.120824 7.908252 12.713414 9.053200 31 C 4.491694 6.768277 6.556200 11.450803 7.717609 32 H 7.019728 8.422404 7.637371 9.956755 7.914714 33 H 5.498906 7.237778 7.041688 11.446401 8.022502 34 H 2.529526 4.276042 3.264177 7.120515 3.851968 35 H 2.116089 4.252481 4.323019 9.779636 5.689178 36 H 3.481332 1.075996 2.203986 6.591137 2.927955 37 H 4.814714 2.731866 2.718733 4.574225 2.152967 38 H 6.848466 5.060189 4.636397 2.663076 3.397059 39 H 6.161824 5.866958 4.619032 2.666450 3.396345 40 H 3.756419 4.016535 2.671389 4.586373 2.141198 41 H 4.860443 7.124765 6.299143 9.863661 6.960411 42 H 7.577942 9.966657 9.588036 13.970079 10.605089 43 H 6.462000 8.660881 8.591088 13.577680 9.806507 44 H 3.060621 4.679139 4.609127 9.551308 5.750792 45 H 2.612782 3.914333 3.434852 7.858026 4.297227 46 H 2.746464 4.795088 4.156539 8.492969 5.033061 47 H 2.700471 4.527383 4.398604 9.380562 5.563011 48 H 3.426834 5.714430 5.382091 10.167980 6.486012 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405171 1.397837 0.000000 24 C 2.778974 2.417167 1.396740 0.000000 25 C 2.406672 2.780411 2.406078 1.382416 0.000000 26 C 8.006729 9.053905 9.029241 7.937288 6.724707 27 C 8.714714 9.636492 9.416551 8.208747 7.112226 28 C 10.091530 11.018872 10.782799 9.556928 8.479037 29 C 10.813094 11.837602 11.731452 10.566307 9.411088 30 C 10.258630 11.376352 11.430831 10.364273 9.128782 31 C 8.899557 10.035891 10.144064 9.126371 7.864629 32 H 8.766178 9.322812 9.097490 8.272151 7.647456 33 H 8.957880 10.007955 10.220225 9.410099 8.289043 34 H 5.171756 6.047506 5.879202 4.757114 3.587620 35 H 6.790275 8.055147 8.380821 7.520633 6.149028 36 H 2.920028 4.238649 5.259853 5.269696 4.275331 37 H 1.081306 2.128751 3.380930 3.860035 3.390231 38 H 2.142269 1.080353 2.148093 3.394236 3.860717 39 H 3.859348 3.394565 2.147286 1.080395 2.142609 40 H 3.382828 3.860289 3.387273 2.139820 1.079925 41 H 8.304960 9.114540 8.760872 7.496347 6.497371 42 H 11.888747 12.904901 12.773610 11.589064 10.452558 43 H 10.959303 12.127331 12.268083 11.252505 9.987183 44 H 6.678126 7.855398 8.218814 7.485619 6.241794 45 H 5.251061 6.310053 6.565228 5.828787 4.665931 46 H 6.391680 7.365603 7.231903 6.067358 4.845258 47 H 6.770594 7.910643 8.043875 7.063516 5.760929 48 H 7.795464 8.883870 8.868110 7.746104 6.474149 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398949 1.382766 0.000000 29 C 2.815017 2.423807 1.382612 0.000000 30 C 2.436439 2.783110 2.378408 1.387516 0.000000 31 C 1.389478 2.373341 2.712961 2.384857 1.379956 32 H 5.219467 5.217264 5.837778 6.421984 6.417125 33 H 3.299330 4.156599 4.572500 4.310155 3.475477 34 H 3.183464 3.589355 4.971581 5.853326 5.616082 35 H 2.703266 3.936449 4.873797 4.939446 4.025442 36 H 7.237567 8.269567 9.538233 9.933401 9.099106 37 H 8.289510 9.135575 10.493412 11.097896 10.419957 38 H 10.022329 10.652057 12.034747 12.820213 12.310180 39 H 8.176319 8.266948 9.568633 10.673226 10.610452 40 H 5.921123 6.188428 7.535846 8.523269 8.337665 41 H 2.139506 1.078138 2.143347 3.396535 3.861146 42 H 3.894345 3.393715 2.137987 1.079633 2.159453 43 H 3.399034 3.862464 3.373381 2.160339 1.079989 44 H 2.875976 4.168968 5.145551 5.204546 4.236067 45 H 3.446106 4.434941 5.672223 6.126188 5.453386 46 H 3.356496 3.618704 4.725506 5.487720 5.321989 47 H 3.999974 4.622968 5.535511 5.919150 5.450328 48 H 2.664976 3.048427 3.806719 4.220492 3.951953 31 32 33 34 35 31 C 0.000000 32 H 5.842076 0.000000 33 H 2.878331 4.148059 0.000000 34 H 4.418753 5.252852 5.157682 0.000000 35 H 2.790453 7.032613 4.431234 3.528523 0.000000 36 H 7.750755 9.266305 8.090995 5.310266 5.194016 37 H 9.043794 9.166822 9.002300 5.702575 6.803452 38 H 10.955910 10.101510 10.795774 7.067919 8.924638 39 H 9.443357 8.329775 9.800553 5.026537 8.055897 40 H 7.130457 7.186700 7.784769 2.795188 5.600130 41 H 3.357014 5.088680 4.841874 3.145997 4.416495 42 H 3.376703 7.120485 5.082350 6.901677 5.937990 43 H 2.127786 7.110642 3.742420 6.533521 4.513874 44 H 2.948576 5.147002 2.581324 3.520647 2.464805 45 H 4.132130 4.646093 3.732572 2.361658 3.245275 46 H 4.347524 7.416448 6.336804 2.607477 3.053046 47 H 4.501469 8.586382 6.693997 3.903155 2.518040 48 H 3.199112 7.636145 5.733020 3.698561 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700327 2.456136 0.000000 39 H 6.281177 4.940366 4.283844 0.000000 40 H 4.740909 4.280256 4.940613 2.472530 0.000000 41 H 8.198217 8.838717 10.154501 7.450141 5.522699 42 H 10.988240 12.176657 13.892016 11.657976 9.545104 43 H 9.585819 11.034337 13.026413 11.553266 9.242473 44 H 5.546298 6.652820 8.645554 8.045822 5.849804 45 H 4.817910 5.401870 7.141796 6.379210 4.346136 46 H 5.810472 6.835997 8.392461 6.285570 3.953890 47 H 5.427374 6.972978 8.846549 7.466364 5.083452 48 H 6.717046 8.086104 9.876444 7.999721 5.623540 41 42 43 44 45 41 H 0.000000 42 H 4.275476 0.000000 43 H 4.940529 2.521889 0.000000 44 H 4.625734 6.213769 4.689122 0.000000 45 H 4.473074 7.183191 6.118073 1.769816 0.000000 46 H 3.387653 6.440905 6.184029 4.647815 4.310863 47 H 4.739943 6.824298 6.074702 4.784568 4.893263 48 H 3.332789 5.111141 4.706360 4.428251 4.766182 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766838 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395160 0.0704337 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3100126489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2702101164 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000842 -0.000108 -0.000032 Rot= 1.000000 -0.000000 0.000012 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000269 -0.000000891 -0.000003462 2 9 -0.000000300 -0.000000312 -0.000000563 3 9 0.000001616 0.000001422 0.000001388 4 8 0.000001860 0.000000509 -0.000001614 5 7 -0.000002630 -0.000002153 0.000000730 6 7 -0.000002396 0.000002839 -0.000000037 7 7 0.000001127 0.000001506 0.000000782 8 7 0.000000452 -0.000001160 -0.000000557 9 7 -0.000002489 0.000001615 -0.000000098 10 6 0.000000569 0.000000877 0.000002885 11 6 -0.000002822 -0.000000467 0.000002059 12 6 -0.000001469 0.000000643 0.000001795 13 6 0.000001325 -0.000001027 0.000001776 14 6 0.000002084 -0.000000979 -0.000000306 15 6 0.000001528 -0.000001395 -0.000000488 16 6 -0.000002443 0.000001053 -0.000000959 17 6 -0.000002202 -0.000001371 -0.000001200 18 6 0.000002822 -0.000001186 -0.000000010 19 6 0.000001141 -0.000001877 0.000002648 20 6 -0.000000413 -0.000000804 -0.000000789 21 6 -0.000001244 -0.000001870 -0.000000144 22 6 -0.000002396 0.000000297 -0.000000679 23 6 -0.000001413 0.000000781 -0.000000977 24 6 -0.000000890 0.000000792 -0.000001273 25 6 0.000001020 -0.000000506 0.000000681 26 6 0.000002819 -0.000000662 -0.000000387 27 6 0.000002304 0.000000435 -0.000000099 28 6 0.000003078 0.000000870 0.000002505 29 6 0.000001160 0.000000381 -0.000001090 30 6 0.000000354 0.000001151 0.000000082 31 6 0.000000505 0.000000223 -0.000000291 32 1 -0.000001947 0.000001983 0.000002121 33 1 -0.000001292 0.000000287 0.000000651 34 1 -0.000000792 0.000001226 0.000000994 35 1 -0.000000505 -0.000000260 -0.000000989 36 1 -0.000000998 -0.000002419 -0.000001251 37 1 -0.000001936 -0.000001346 -0.000000830 38 1 -0.000001950 -0.000000794 0.000000015 39 1 -0.000000144 0.000000789 0.000001087 40 1 0.000000070 0.000000033 0.000000695 41 1 0.000000150 0.000002551 0.000000512 42 1 0.000002404 0.000001027 0.000000676 43 1 0.000000859 -0.000000095 -0.000000282 44 1 -0.000001235 -0.000000607 -0.000000758 45 1 -0.000000612 -0.000000010 -0.000000602 46 1 0.000001477 0.000000134 -0.000001280 47 1 0.000001982 -0.000000651 -0.000001733 48 1 0.000002083 -0.000000579 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002899 RMS 0.000000573 Search for a local minimum. Step number 209 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 DE= -3.09D-08 DEPred=-3.14D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 2.88D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00160 0.00222 0.00307 0.00417 0.00551 Eigenvalues --- 0.00617 0.00730 0.00973 0.01141 0.01489 Eigenvalues --- 0.01539 0.01607 0.01741 0.01849 0.01963 Eigenvalues --- 0.01983 0.02021 0.02109 0.02134 0.02158 Eigenvalues --- 0.02183 0.02201 0.02213 0.02236 0.02266 Eigenvalues --- 0.02337 0.02352 0.02420 0.02500 0.02715 Eigenvalues --- 0.02740 0.03321 0.03920 0.04005 0.04324 Eigenvalues --- 0.04701 0.04747 0.05139 0.05298 0.05456 Eigenvalues --- 0.05519 0.05609 0.05753 0.06341 0.06581 Eigenvalues --- 0.07759 0.08141 0.08302 0.08634 0.11088 Eigenvalues --- 0.12214 0.12896 0.13305 0.13615 0.13939 Eigenvalues --- 0.14013 0.14331 0.14669 0.15051 0.15183 Eigenvalues --- 0.15378 0.15552 0.15806 0.16020 0.16712 Eigenvalues --- 0.17201 0.17999 0.18671 0.19687 0.20065 Eigenvalues --- 0.20303 0.20667 0.21109 0.22057 0.22107 Eigenvalues --- 0.22282 0.22722 0.22813 0.23557 0.23943 Eigenvalues --- 0.24112 0.24890 0.25405 0.26157 0.26854 Eigenvalues --- 0.28254 0.28817 0.29036 0.30327 0.32196 Eigenvalues --- 0.33005 0.33796 0.34183 0.34995 0.35898 Eigenvalues --- 0.36519 0.36630 0.37399 0.39323 0.41385 Eigenvalues --- 0.41831 0.42606 0.43095 0.43407 0.44091 Eigenvalues --- 0.45052 0.45330 0.45924 0.46068 0.46583 Eigenvalues --- 0.46818 0.47399 0.48092 0.48476 0.48989 Eigenvalues --- 0.49528 0.49676 0.50121 0.50504 0.52045 Eigenvalues --- 0.52454 0.53437 0.53920 0.55358 0.55859 Eigenvalues --- 0.58438 0.58793 0.59293 0.60849 0.61937 Eigenvalues --- 0.62687 0.63377 0.63954 0.64838 0.67924 Eigenvalues --- 0.71415 0.75078 1.34426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.52272260D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98216 -0.01806 0.03589 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00001 -0.00001 3.27788 R2 3.23834 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48331 0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 -0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86661 0.00000 -0.00000 0.00000 0.00000 2.86661 R23 2.88937 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58321 0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69878 0.00000 -0.00000 0.00001 0.00000 2.69879 R33 2.64111 0.00000 0.00000 -0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 -0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03739 -0.00000 0.00000 -0.00001 -0.00000 2.03738 R47 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86476 -0.00000 -0.00000 -0.00001 -0.00001 1.86474 A3 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24491 0.00000 -0.00000 0.00001 0.00000 2.24492 A6 1.78091 0.00000 -0.00000 0.00001 0.00000 1.78092 A7 1.78368 -0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01602 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 -0.00000 0.00001 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 -0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97406 -0.00000 0.00000 -0.00001 -0.00001 1.97405 A16 1.88671 0.00000 -0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A18 1.92570 0.00000 -0.00000 0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A20 1.90079 0.00000 -0.00000 0.00001 0.00001 1.90079 A21 1.92038 0.00000 0.00000 -0.00000 0.00000 1.92038 A22 1.92718 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 -0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 -0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 0.00000 -0.00000 0.00000 -0.00000 1.93791 A26 1.91250 0.00000 -0.00000 -0.00000 -0.00000 1.91249 A27 1.93821 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 0.00000 1.91928 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 0.00000 -0.00000 0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 -0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 0.00000 -0.00000 -0.00000 -0.00000 1.89514 A33 1.91372 0.00000 -0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 0.00000 1.93112 A35 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A36 1.90099 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.119697D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064244 6.675674 2 9 0 -1.752082 11.004205 3.035859 3 9 0 2.296307 9.258787 -0.100038 4 8 0 1.182297 8.323099 4.443762 5 7 0 1.088877 11.261543 5.002157 6 7 0 2.345390 11.047017 5.440337 7 7 0 2.230183 12.965967 4.247762 8 7 0 -0.469178 7.321267 6.504810 9 7 0 3.560780 4.031888 12.060190 10 6 0 2.985828 12.095754 4.963095 11 6 0 1.043372 12.403341 4.290513 12 6 0 0.041212 10.303139 5.229384 13 6 0 0.060701 9.131440 4.219256 14 6 0 -1.251242 8.299384 4.378402 15 6 0 -1.236371 7.070978 3.468119 16 6 0 -1.416649 7.872523 5.805722 17 6 0 -2.172770 7.350916 8.051038 18 6 0 -0.872589 7.022492 7.785896 19 6 0 2.813053 4.542590 11.337335 20 6 0 0.073904 6.393682 8.712180 21 6 0 -0.174369 6.353307 10.086972 22 6 0 0.717535 5.746428 10.949452 23 6 0 1.888255 5.170121 10.448218 24 6 0 2.150205 5.213607 9.076950 25 6 0 1.249510 5.820117 8.221402 26 6 0 0.169079 9.642182 2.794993 27 6 0 1.207088 9.216996 1.972976 28 6 0 1.289283 9.684020 0.674065 29 6 0 0.369476 10.570382 0.144973 30 6 0 -0.666693 11.007054 0.957916 31 6 0 -0.744665 10.537909 2.253332 32 1 0 4.037247 12.242212 5.144316 33 1 0 0.133762 12.770100 3.844107 34 1 0 1.064418 7.914934 5.314794 35 1 0 -2.087819 8.945208 4.109637 36 1 0 -2.732582 7.191842 8.956065 37 1 0 -1.064074 6.817145 10.490087 38 1 0 0.522145 5.721130 12.011689 39 1 0 3.056768 4.769717 8.691776 40 1 0 1.444460 5.849718 7.159632 41 1 0 1.945709 8.532835 2.358644 42 1 0 0.472461 10.911547 -0.874148 43 1 0 -1.409202 11.707149 0.604471 44 1 0 -0.910988 10.826161 5.183069 45 1 0 0.174145 9.901047 6.231359 46 1 0 -0.369860 6.454997 3.699068 47 1 0 -2.138627 6.477999 3.608780 48 1 0 -1.178045 7.372886 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818801 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664167 4.216764 4.771022 0.000000 5 N 5.382792 3.464622 5.612603 2.992488 0.000000 6 N 6.163571 4.751066 5.822022 3.125008 1.347904 7 N 7.502784 4.601702 5.714098 4.763686 2.185578 8 N 2.552343 5.219530 7.417945 2.824704 4.495695 9 N 9.330555 12.580869 13.296260 9.059893 10.401636 10 C 7.340836 5.230058 5.844582 4.213710 2.072644 11 C 6.332962 3.368427 5.543916 4.085481 1.346184 12 C 3.972982 2.918725 5.880380 2.416574 1.437975 13 C 3.996034 2.862492 4.865229 1.400641 2.491469 14 C 2.840364 3.060934 5.793271 2.434532 3.826175 15 C 3.749576 3.990373 5.477048 2.893033 5.031986 16 C 1.734580 4.194292 7.112368 2.968581 4.290552 17 C 1.713660 6.218965 9.489608 5.021360 5.935236 18 C 2.539398 6.260223 8.788110 4.133279 5.437472 19 C 8.174918 11.467668 12.382368 8.029505 9.394231 20 C 3.976433 7.537358 9.529066 4.813583 6.204072 21 C 4.692614 8.592917 10.877556 6.129146 7.179269 22 C 6.063022 9.816730 11.701300 7.012791 8.119403 23 C 6.751545 10.110967 11.320309 6.818588 8.209994 24 C 6.280715 9.233291 10.030052 5.663234 7.369388 25 C 4.968436 7.923015 9.064579 4.532107 6.324433 26 C 5.196109 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342122 2.627632 3.656512 28 C 7.499000 4.070732 1.339461 4.009260 4.610979 29 C 7.723534 3.611985 2.343712 4.918388 4.958576 30 C 6.809032 2.344339 3.599316 4.772159 4.416184 31 C 5.508465 1.358186 4.052409 3.662861 3.382538 32 H 8.245926 6.284472 6.279726 4.899078 3.110434 33 H 6.276698 2.707039 5.706330 4.608126 2.128162 34 H 4.198879 4.761283 5.713484 0.969119 3.361269 35 H 2.833448 2.346313 6.086071 3.345491 4.031550 36 H 2.447652 7.109454 10.562906 6.080041 6.841009 37 H 4.415204 8.577316 11.375611 6.623604 7.382767 38 H 6.760813 10.660606 12.741923 8.029917 8.952703 39 H 7.103611 9.694497 9.900811 5.846862 7.722026 40 H 4.904708 7.334312 8.065371 3.682702 5.836865 41 H 6.510431 4.498883 2.587478 2.230359 3.894633 42 H 8.747239 4.499481 2.580170 5.956853 5.918904 43 H 7.236551 2.554084 4.496844 5.736533 5.077264 44 H 3.719159 2.312931 6.376097 3.345703 2.054689 45 H 3.612812 3.890827 6.708402 2.588782 2.049054 46 H 4.228097 4.800592 5.422443 2.540387 5.189301 47 H 3.536855 4.578667 6.415352 3.889746 5.936377 48 H 4.640886 3.726992 4.690210 3.248678 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789165 6.651575 0.000000 9 N 9.721711 11.942457 7.610704 0.000000 10 C 1.318245 1.356455 6.091770 10.757568 0.000000 11 C 2.203851 1.314115 5.746163 11.695574 2.078488 12 C 2.430450 3.584108 3.283103 9.918460 3.457620 13 C 3.221843 4.405798 2.963318 9.986803 4.230463 14 C 4.648973 5.823606 2.467782 10.018829 5.719008 15 C 5.703292 6.883003 3.142089 10.299146 6.731291 16 C 4.935976 6.455215 1.300119 8.868126 6.158531 17 C 6.394583 8.085772 2.300854 7.743568 7.658982 18 C 5.661611 7.580929 1.375932 6.846026 6.970909 19 C 8.792091 11.025201 6.468955 1.158634 9.884890 20 C 6.125205 8.232588 2.455165 5.380107 7.419472 21 C 7.069039 9.143605 3.722330 4.820157 8.319654 22 C 7.816426 9.966068 4.862432 3.501061 9.016405 23 C 7.734711 9.966834 5.073005 2.586768 8.902563 24 C 6.876898 9.133813 4.233120 3.505125 8.061390 25 C 6.021275 8.234968 2.855525 4.824524 7.281138 26 C 3.702396 4.172078 4.422302 11.350018 4.319115 27 C 4.082560 4.502905 5.190488 11.583484 4.515747 28 C 5.068577 4.942446 6.532409 12.913177 5.204853 29 C 5.672063 5.102346 7.190800 13.960971 5.690901 30 C 5.400587 4.801282 6.662738 13.776246 5.528800 31 C 4.468180 4.327001 5.338328 12.531546 4.866854 32 H 2.092486 2.143154 6.809883 10.745499 1.076928 33 H 3.226184 2.143894 6.093657 12.474167 3.137061 34 H 3.386237 5.292495 2.029900 8.173753 4.614625 35 H 5.083473 5.901756 3.315725 10.920562 6.032927 36 H 7.280695 8.951965 3.338922 7.695928 8.525982 37 H 7.417294 9.360917 4.060847 5.622469 8.649455 38 H 8.652859 10.755632 5.819697 3.476952 9.817751 39 H 7.105098 9.360076 4.870885 3.484915 8.220639 40 H 5.547934 7.728994 2.501251 5.639041 6.798056 41 H 3.997210 4.827251 4.948764 10.816052 4.534248 42 H 6.587787 5.791734 8.259892 14.972125 6.464732 43 H 6.157786 5.301256 7.411721 14.657553 6.202008 44 H 3.273982 3.914144 3.771800 10.651462 4.104318 45 H 2.579393 4.189951 2.672808 8.938209 3.785603 46 H 5.611707 7.032355 2.938108 9.551427 6.684051 47 H 6.658598 7.847835 3.447485 10.482988 7.723559 48 H 5.917149 6.798897 4.142328 11.246180 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417024 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896298 2.547961 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498936 2.477774 17 C 7.071925 4.645328 4.779248 3.903467 4.685975 18 C 6.696428 4.258336 4.247306 3.658530 4.333346 19 C 10.704245 8.841610 8.905056 8.891497 9.204083 20 C 7.523763 5.235913 5.261355 4.916232 5.447543 21 C 8.466684 6.264487 6.496412 6.126551 6.741818 22 C 9.421366 7.344399 7.562095 7.319314 7.844905 23 C 9.536804 7.549547 7.604733 7.516075 7.880249 24 C 8.707889 6.719743 6.581233 6.570252 6.810119 25 C 7.670281 5.523552 5.328723 5.212405 5.507990 26 C 3.259596 2.525762 1.516947 2.515473 3.006572 27 C 3.943421 3.625350 2.523350 3.559701 3.579292 28 C 4.531432 4.763604 3.792511 4.700383 4.584064 29 C 4.582507 5.102001 4.331937 5.070117 5.086046 30 C 3.997517 4.386578 3.831889 4.401466 4.703014 31 C 3.290444 3.087007 2.547868 3.127865 3.706358 32 H 3.117407 4.442469 5.132792 6.640831 7.573793 33 H 1.077581 2.830805 3.658678 4.710734 5.873553 34 H 4.603845 2.599571 1.920296 2.527234 3.068566 35 H 4.668592 2.762351 2.159360 1.090497 2.156212 36 H 7.948895 5.591266 5.831109 4.937207 5.689536 37 H 8.607069 6.406934 6.778230 6.291642 7.028667 38 H 10.224489 8.199132 8.518518 8.249810 8.826498 39 H 9.038645 7.190305 6.928527 7.044338 7.142369 40 H 7.165382 5.052516 4.618474 4.582893 4.722881 41 H 4.418953 3.873271 2.715411 3.788722 3.673362 42 H 5.406025 6.148922 5.411201 6.114232 6.043621 43 H 4.481819 5.046263 4.675635 5.087275 5.452011 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157249 2.833814 4.199326 46 H 6.142461 4.161616 2.760313 2.154088 1.087939 47 H 6.760144 4.691455 3.500068 2.167306 1.088796 48 H 5.807268 4.235993 2.801832 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221483 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751823 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712921 1.397101 26 C 3.835455 6.193558 5.732099 10.294078 6.750919 27 C 4.835446 7.200592 6.552170 10.588692 7.394057 28 C 6.077622 8.476374 7.895287 11.935723 8.770106 29 C 6.520181 8.906954 8.515512 12.945049 9.535681 30 C 5.821421 8.120837 7.908251 12.713389 9.053193 31 C 4.491695 6.768294 6.556202 11.450778 7.717603 32 H 7.019731 8.422477 7.637402 9.956721 7.914736 33 H 5.498907 7.237812 7.041693 11.446352 8.022495 34 H 2.529526 4.276042 3.264168 7.120493 3.851955 35 H 2.116087 4.252484 4.323019 9.779631 5.689176 36 H 3.481331 1.075996 2.203985 6.591134 2.927952 37 H 4.814708 2.731864 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161832 5.866958 4.619033 2.666451 3.396345 40 H 3.756429 4.016535 2.671389 4.586374 2.141197 41 H 4.860433 7.124756 6.299127 9.863631 6.960391 42 H 7.577933 9.966658 9.588027 13.970049 10.605076 43 H 6.461998 8.660898 8.591090 13.577654 9.806502 44 H 3.060616 4.679174 4.609130 9.551268 5.750783 45 H 2.612796 3.914385 3.434868 7.857981 4.297223 46 H 2.746478 4.795081 4.156555 8.493018 5.033088 47 H 2.700463 4.527340 4.398593 9.380592 5.563011 48 H 3.426835 5.714411 5.382094 10.168015 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006722 9.053889 9.029216 7.937262 6.724687 27 C 8.714703 9.636474 9.416523 8.208717 7.112201 28 C 10.091518 11.018852 10.782769 9.556896 8.479010 29 C 10.813086 11.837586 11.731426 10.566279 9.411066 30 C 10.258626 11.376338 11.430808 10.364249 9.128766 31 C 8.899553 10.035877 10.144042 9.126349 7.864614 32 H 8.766227 9.322838 9.097473 8.272111 7.647433 33 H 8.957876 10.007932 10.220186 9.410063 8.289021 34 H 5.171745 6.047489 5.879179 4.757092 3.587601 35 H 6.790270 8.055139 8.380814 7.520631 6.149029 36 H 2.920025 4.238646 5.259849 5.269691 4.275327 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139818 1.079924 41 H 8.304945 9.114519 8.760842 7.496314 6.497342 42 H 11.888737 12.904884 12.773583 11.589034 10.452535 43 H 10.959300 12.127318 12.268060 11.252483 9.987168 44 H 6.678120 7.855377 8.218780 7.485585 6.241770 45 H 5.251063 6.310034 6.565190 5.828747 4.665904 46 H 6.391703 7.365634 7.231944 6.067404 4.845300 47 H 6.770586 7.910647 8.043895 7.063544 5.760952 48 H 7.795472 8.883885 8.868137 7.746137 6.474179 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382614 0.000000 30 C 2.436440 2.783111 2.378410 1.387518 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219406 5.217195 5.837705 6.421915 6.417056 33 H 3.299357 4.156646 4.572558 4.310210 3.475508 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703266 3.936445 4.873789 4.939438 4.025439 36 H 7.237583 8.269569 9.538232 9.933410 9.099128 37 H 8.289510 9.135570 10.493405 11.097894 10.419959 38 H 10.022315 10.652041 12.034729 12.820199 12.310168 39 H 8.176290 8.266915 9.568598 10.673195 10.610426 40 H 5.921103 6.188401 7.535817 8.523245 8.337648 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373384 2.160342 1.079989 44 H 2.875979 4.168974 5.145560 5.204558 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453390 46 H 3.356480 3.618673 4.725461 5.487677 5.321959 47 H 3.999976 4.622960 5.535493 5.919133 5.450322 48 H 2.664985 3.048433 3.806706 4.220470 3.951937 31 32 33 34 35 31 C 0.000000 32 H 5.842014 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252820 5.157682 0.000000 35 H 2.790453 7.032583 4.431222 3.528521 0.000000 36 H 7.750781 9.266404 8.091045 5.310266 5.194023 37 H 9.043796 9.166902 9.002308 5.702568 6.803444 38 H 10.955898 10.101547 10.795750 7.067902 8.924630 39 H 9.443331 8.329706 9.800510 5.026515 8.055898 40 H 7.130441 7.186656 7.784750 2.795170 5.600136 41 H 3.357011 5.088613 4.841918 3.145997 4.416489 42 H 3.376704 7.120413 5.082407 6.901674 5.937982 43 H 2.127786 7.110576 3.742438 6.533516 4.513871 44 H 2.948578 5.147011 2.581322 3.520628 2.464786 45 H 4.132131 4.646103 3.732569 2.361635 3.245275 46 H 4.347506 7.416414 6.336814 2.607516 3.053048 47 H 4.501471 8.586352 6.694002 3.903173 2.518047 48 H 3.199107 7.636111 5.733036 3.698601 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297290 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281172 4.940367 4.283844 0.000000 40 H 4.740902 4.280256 4.940613 2.472530 0.000000 41 H 8.198209 8.838708 10.154481 7.450105 5.522667 42 H 10.988248 12.176654 13.892001 11.657942 9.545078 43 H 9.585846 11.034340 13.026402 11.553240 9.242458 44 H 5.546348 6.652826 8.645535 8.045783 5.849780 45 H 4.817974 5.401889 7.141780 6.379162 4.346108 46 H 5.810458 6.836010 8.392491 6.285625 3.953938 47 H 5.427321 6.972953 8.846550 7.466405 5.083483 48 H 6.717021 8.086100 9.876457 7.999765 5.623577 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625736 6.213783 4.689127 0.000000 45 H 4.473071 7.183198 6.118077 1.769820 0.000000 46 H 3.387625 6.440858 6.184001 4.647812 4.310882 47 H 4.739935 6.824277 6.074696 4.784558 4.893270 48 H 3.332803 5.111114 4.706340 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116318224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718292396 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000039 -0.000020 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000631 -0.000001486 -0.000001683 2 9 0.000000034 -0.000000484 -0.000000491 3 9 0.000002465 0.000001681 0.000001018 4 8 0.000000629 0.000000332 0.000000371 5 7 -0.000001053 0.000000273 0.000000815 6 7 -0.000001431 0.000000956 0.000001409 7 7 -0.000001052 0.000001217 0.000001635 8 7 0.000000190 -0.000000652 -0.000000277 9 7 -0.000001513 0.000000521 0.000000634 10 6 -0.000001096 0.000001475 0.000001640 11 6 -0.000001387 0.000000265 0.000001101 12 6 -0.000000771 -0.000000008 0.000000175 13 6 0.000000550 0.000000302 0.000000279 14 6 0.000000755 -0.000000691 -0.000001059 15 6 0.000001756 -0.000000484 -0.000001059 16 6 0.000000009 -0.000000787 -0.000001150 17 6 -0.000000701 -0.000001527 -0.000001244 18 6 -0.000000177 -0.000000880 -0.000001187 19 6 -0.000000716 0.000000178 0.000001023 20 6 -0.000000732 -0.000000575 -0.000000499 21 6 -0.000001233 -0.000000969 -0.000000443 22 6 -0.000001356 -0.000000674 -0.000000261 23 6 -0.000001090 -0.000000030 0.000000248 24 6 -0.000000265 0.000000226 0.000000408 25 6 -0.000000087 -0.000000070 -0.000000125 26 6 0.000000711 0.000000417 0.000000051 27 6 0.000001372 0.000000968 0.000000435 28 6 0.000001603 0.000001445 0.000000684 29 6 0.000001619 0.000000728 0.000000504 30 6 0.000001407 0.000000055 -0.000000292 31 6 0.000000818 -0.000000252 -0.000000328 32 1 -0.000001631 0.000001697 0.000002398 33 1 -0.000001117 0.000000081 0.000000501 34 1 0.000000407 0.000000394 0.000000241 35 1 0.000000246 -0.000000814 -0.000001109 36 1 -0.000001208 -0.000001950 -0.000001655 37 1 -0.000001714 -0.000001314 -0.000000932 38 1 -0.000001991 -0.000000907 -0.000000398 39 1 0.000000043 0.000000796 0.000000820 40 1 0.000000288 0.000000306 0.000000212 41 1 0.000001524 0.000001213 0.000000846 42 1 0.000002055 0.000000996 0.000000494 43 1 0.000000926 -0.000000062 -0.000000398 44 1 -0.000000842 -0.000000556 -0.000000243 45 1 -0.000001052 -0.000000133 -0.000000079 46 1 0.000001797 -0.000000052 -0.000000634 47 1 0.000001654 -0.000000958 -0.000001520 48 1 0.000001989 -0.000000208 -0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000090 Search for a local minimum. Step number 210 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 DE= -2.17D-10 DEPred=-2.12D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00184 0.00259 0.00376 0.00486 0.00626 Eigenvalues --- 0.00700 0.00755 0.01112 0.01366 0.01498 Eigenvalues --- 0.01575 0.01705 0.01810 0.01881 0.02001 Eigenvalues --- 0.02020 0.02060 0.02130 0.02162 0.02165 Eigenvalues --- 0.02188 0.02210 0.02251 0.02266 0.02343 Eigenvalues --- 0.02369 0.02373 0.02540 0.02717 0.02833 Eigenvalues --- 0.02872 0.03750 0.03984 0.04323 0.04558 Eigenvalues --- 0.04836 0.04920 0.05205 0.05356 0.05479 Eigenvalues --- 0.05535 0.05627 0.05806 0.06245 0.06903 Eigenvalues --- 0.07864 0.08221 0.08571 0.09142 0.11091 Eigenvalues --- 0.12327 0.13103 0.13625 0.13705 0.14059 Eigenvalues --- 0.14266 0.14397 0.14871 0.15179 0.15288 Eigenvalues --- 0.15474 0.15704 0.15866 0.16153 0.17022 Eigenvalues --- 0.17500 0.18459 0.19237 0.19990 0.20460 Eigenvalues --- 0.20826 0.20956 0.21741 0.21999 0.22346 Eigenvalues --- 0.22614 0.22865 0.23083 0.23650 0.24216 Eigenvalues --- 0.24672 0.24986 0.25732 0.26726 0.27349 Eigenvalues --- 0.28370 0.29503 0.29665 0.30772 0.32987 Eigenvalues --- 0.33493 0.34199 0.34580 0.35451 0.36006 Eigenvalues --- 0.36368 0.37213 0.38305 0.40404 0.41521 Eigenvalues --- 0.42408 0.43370 0.43379 0.44172 0.44544 Eigenvalues --- 0.45309 0.45880 0.46251 0.46683 0.46940 Eigenvalues --- 0.47456 0.47946 0.48138 0.48527 0.48698 Eigenvalues --- 0.49666 0.49953 0.50365 0.50716 0.52250 Eigenvalues --- 0.53198 0.53660 0.54376 0.55341 0.55842 Eigenvalues --- 0.57539 0.58875 0.60154 0.61329 0.61793 Eigenvalues --- 0.62944 0.63742 0.64074 0.65088 0.68215 Eigenvalues --- 0.71369 0.75048 1.35369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.92180682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84252571D-03 Quartic linear search produced a step of -0.05292. Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 0.00000 3.27788 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95114 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 -0.00000 0.00000 -0.00000 2.86661 R23 2.88938 0.00000 -0.00000 0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 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D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 0.00000 -0.00000 -0.00000 3.12994 D119 -3.13917 0.00000 -0.00000 0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 -0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 -0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 -0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.394654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904988 8.064278 6.675684 2 9 0 -1.752090 11.004192 3.035849 3 9 0 2.296321 9.258794 -0.100030 4 8 0 1.182302 8.323111 4.443769 5 7 0 1.088863 11.261555 5.002158 6 7 0 2.345373 11.047040 5.440351 7 7 0 2.230167 12.965981 4.247761 8 7 0 -0.469175 7.321264 6.504808 9 7 0 3.560764 4.031843 12.060178 10 6 0 2.985809 12.095777 4.963106 11 6 0 1.043358 12.403348 4.290506 12 6 0 0.041202 10.303147 5.229382 13 6 0 0.060702 9.131445 4.219258 14 6 0 -1.251237 8.299381 4.378401 15 6 0 -1.236354 7.070971 3.468124 16 6 0 -1.416644 7.872527 5.805723 17 6 0 -2.172756 7.350947 8.051048 18 6 0 -0.872581 7.022503 7.785898 19 6 0 2.813042 4.542557 11.337325 20 6 0 0.073908 6.393683 8.712179 21 6 0 -0.174350 6.353329 10.086974 22 6 0 0.717548 5.746438 10.949452 23 6 0 1.888250 5.170100 10.448211 24 6 0 2.150187 5.213566 9.076940 25 6 0 1.249496 5.820087 8.221395 26 6 0 0.169081 9.642183 2.794993 27 6 0 1.207097 9.217003 1.972982 28 6 0 1.289291 9.684021 0.674069 29 6 0 0.369478 10.570371 0.144969 30 6 0 -0.666697 11.007038 0.957907 31 6 0 -0.744669 10.537899 2.253325 32 1 0 4.037226 12.242242 5.144338 33 1 0 0.133750 12.770100 3.844090 34 1 0 1.064422 7.914944 5.314800 35 1 0 -2.087817 8.945199 4.109631 36 1 0 -2.732565 7.191885 8.956080 37 1 0 -1.064041 6.817193 10.490094 38 1 0 0.522168 5.721156 12.011691 39 1 0 3.056736 4.769653 8.691762 40 1 0 1.444434 5.849673 7.159623 41 1 0 1.945722 8.532850 2.358655 42 1 0 0.472461 10.911532 -0.874153 43 1 0 -1.409212 11.707124 0.604457 44 1 0 -0.911001 10.826163 5.183060 45 1 0 0.174132 9.901058 6.231358 46 1 0 -0.369841 6.454996 3.699080 47 1 0 -2.138607 6.477987 3.608783 48 1 0 -1.178026 7.372875 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818783 0.000000 3 F 8.625010 5.410156 0.000000 4 O 4.664158 4.216763 4.771023 0.000000 5 N 5.382761 3.464625 5.612605 2.992488 0.000000 6 N 6.163538 4.751070 5.822032 3.125012 1.347904 7 N 7.502754 4.601708 5.714096 4.763683 2.185578 8 N 2.552343 5.219532 7.417943 2.824704 4.495702 9 N 9.330555 12.580882 13.296258 9.059897 10.401667 10 C 7.340804 5.230064 5.844588 4.213711 2.072644 11 C 6.332933 3.368432 5.543911 4.085478 1.346184 12 C 3.972954 2.918724 5.880380 2.416575 1.437975 13 C 3.996023 2.862491 4.865229 1.400641 2.491469 14 C 2.840365 3.060932 5.793272 2.434532 3.826176 15 C 3.749593 3.990373 5.477051 2.893032 5.031987 16 C 1.734580 4.194288 7.112367 2.968579 4.290547 17 C 1.713660 6.218954 9.489605 5.021351 5.935212 18 C 2.539399 6.260220 8.788106 4.133273 5.437466 19 C 8.174918 11.467679 12.382366 8.029509 9.394257 20 C 3.976433 7.537360 9.529062 4.813580 6.204077 21 C 4.692614 8.592913 10.877546 6.129136 7.179258 22 C 6.063022 9.816731 11.701291 7.012784 8.119402 23 C 6.751545 10.110975 11.320307 6.818590 8.210015 24 C 6.280715 9.233304 10.030056 5.663245 7.369425 25 C 4.968436 7.923027 9.064583 4.532118 6.324465 26 C 5.196099 2.367273 3.612935 2.342014 2.887896 27 C 6.352435 3.616700 2.342122 2.627632 3.656513 28 C 7.498996 4.070732 1.339461 4.009260 4.610981 29 C 7.723527 3.611985 2.343712 4.918388 4.958582 30 C 6.809020 2.344339 3.599315 4.772159 4.416190 31 C 5.508452 1.358186 4.052408 3.662861 3.382544 32 H 8.245892 6.284479 6.279737 4.899079 3.110434 33 H 6.276672 2.707042 5.706318 4.608122 2.128161 34 H 4.198872 4.761283 5.713484 0.969118 3.361272 35 H 2.833446 2.346311 6.086071 3.345492 4.031552 36 H 2.447652 7.109441 10.562904 6.080032 6.840981 37 H 4.415205 8.577305 11.375596 6.623586 7.382737 38 H 6.760813 10.660603 12.741911 8.029905 8.952693 39 H 7.103610 9.694516 9.900820 5.846880 7.722079 40 H 4.904707 7.334327 8.065382 3.682726 5.836913 41 H 6.510430 4.498882 2.587479 2.230360 3.894631 42 H 8.747232 4.499481 2.580170 5.956853 5.918910 43 H 7.236537 2.554084 4.496844 5.736533 5.077272 44 H 3.719129 2.312930 6.376096 3.345704 2.054689 45 H 3.612778 3.890825 6.708403 2.588783 2.049053 46 H 4.228113 4.800591 5.422448 2.540386 5.189301 47 H 3.536883 4.578666 6.415355 3.889745 5.936378 48 H 4.640901 3.726993 4.690212 3.248676 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789171 6.651581 0.000000 9 N 9.721742 11.942493 7.610705 0.000000 10 C 1.318245 1.356455 6.091776 10.757602 0.000000 11 C 2.203851 1.314115 5.746170 11.695607 2.078488 12 C 2.430450 3.584108 3.283112 9.918484 3.457620 13 C 3.221846 4.405797 2.963320 9.986811 4.230464 14 C 4.648975 5.823606 2.467781 10.018828 5.719009 15 C 5.703295 6.883004 3.142080 10.299128 6.731293 16 C 4.935970 6.455211 1.300119 8.868125 6.158526 17 C 6.394554 8.085748 2.300853 7.743566 7.658955 18 C 5.661600 7.580922 1.375931 6.846025 6.970899 19 C 8.792117 11.025231 6.468955 1.158634 9.884920 20 C 6.125206 8.232592 2.455164 5.380107 7.419474 21 C 7.069019 9.143592 3.722329 4.820157 8.319635 22 C 7.816417 9.966065 4.862432 3.501061 9.016398 23 C 7.734730 9.966857 5.073005 2.586768 8.902584 24 C 6.876940 9.133854 4.233120 3.505125 8.061434 25 C 6.021311 8.235003 2.855526 4.824524 7.281175 26 C 3.702403 4.172078 4.422303 11.350025 4.319119 27 C 4.082568 4.502902 5.190488 11.583486 4.515751 28 C 5.068587 4.942447 6.532408 12.913179 5.204862 29 C 5.672076 5.102353 7.190799 13.960976 5.690914 30 C 5.400599 4.801293 6.662737 13.776254 5.528813 31 C 4.468189 4.327008 5.338329 12.531555 4.866864 32 H 2.092486 2.143154 6.809886 10.745534 1.076927 33 H 3.226183 2.143895 6.093665 12.474199 3.137061 34 H 3.386240 5.292495 2.029900 8.173758 4.614627 35 H 5.083476 5.901758 3.315726 10.920564 6.032930 36 H 7.280660 8.951935 3.338923 7.695926 8.525948 37 H 7.417251 9.360882 4.060845 5.622469 8.649412 38 H 8.652839 10.755619 5.819696 3.476952 9.817732 39 H 7.105160 9.360136 4.870886 3.484915 8.220705 40 H 5.547991 7.729045 2.501252 5.639042 6.798112 41 H 3.997215 4.827243 4.948763 10.816051 4.534247 42 H 6.587801 5.791744 8.259889 14.972129 6.464747 43 H 6.157799 5.301270 7.411720 14.657563 6.202023 44 H 3.273981 3.914145 3.771810 10.651489 4.104318 45 H 2.579390 4.189950 2.672818 8.938238 3.785602 46 H 5.611709 7.032355 2.938095 9.551402 6.684053 47 H 6.658601 7.847837 3.447475 10.482964 7.723561 48 H 5.917153 6.798898 4.142319 11.246161 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561680 0.000000 15 C 5.857273 3.896298 2.547962 1.528993 0.000000 16 C 5.373624 2.892300 2.506851 1.498936 2.477775 17 C 7.071904 4.645309 4.779239 3.903467 4.685982 18 C 6.696423 4.258333 4.247303 3.658528 4.333342 19 C 10.704274 8.841632 8.905063 8.891496 9.204065 20 C 7.523769 5.235920 5.261356 4.916231 5.447534 21 C 8.466675 6.264481 6.496405 6.126549 6.741813 22 C 9.421367 7.344401 7.562091 7.319312 7.844896 23 C 9.536826 7.549565 7.604739 7.516074 7.880234 24 C 8.707927 6.719773 6.581246 6.570251 6.810098 25 C 7.670313 5.523580 5.328736 5.212405 5.507971 26 C 3.259594 2.525762 1.516947 2.515473 3.006574 27 C 3.943416 3.625350 2.523350 3.559702 3.579295 28 C 4.531429 4.763604 3.792511 4.700383 4.584066 29 C 4.582510 5.102002 4.331937 5.070114 5.086045 30 C 3.997523 4.386580 3.831888 4.401463 4.703012 31 C 3.290448 3.087008 2.547867 3.127863 3.706357 32 H 3.117407 4.442468 5.132793 6.640832 7.573796 33 H 1.077581 2.830805 3.658674 4.710733 5.873551 34 H 4.603846 2.599575 1.920297 2.527234 3.068562 35 H 4.668594 2.762352 2.159362 1.090497 2.156212 36 H 7.948869 5.591244 5.831099 4.937207 5.689546 37 H 8.607041 6.406913 6.778215 6.291638 7.028668 38 H 10.224482 8.199127 8.518511 8.249807 8.826491 39 H 9.038698 7.190346 6.928546 7.044337 7.142344 40 H 7.165427 5.052555 4.618494 4.582893 4.722855 41 H 4.418944 3.873270 2.715412 3.788725 3.673366 42 H 5.406028 6.148923 5.411200 6.114229 6.043619 43 H 4.481829 5.046265 4.675634 5.087271 5.452007 44 H 2.665273 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199325 46 H 6.142460 4.161616 2.760314 2.154088 1.087939 47 H 6.760144 4.691455 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585556 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752913 2.477635 3.712921 1.397100 26 C 3.835453 6.193551 5.732095 10.294083 6.750919 27 C 4.835446 7.200587 6.552167 10.588694 7.394054 28 C 6.077621 8.476369 7.895283 11.935724 8.770103 29 C 6.520178 8.906948 8.515508 12.945052 9.535679 30 C 5.821417 8.120829 7.908247 12.713395 9.053192 31 C 4.491691 6.768286 6.556198 11.450786 7.717603 32 H 7.019725 8.422446 7.637390 9.956750 7.914735 33 H 5.498904 7.237795 7.041692 11.446381 8.022504 34 H 2.529525 4.276034 3.264163 7.120497 3.851953 35 H 2.116087 4.252484 4.323019 9.779634 5.689177 36 H 3.481331 1.075997 2.203986 6.591132 2.927952 37 H 4.814706 2.731866 2.718729 4.574226 2.152968 38 H 6.848462 5.060190 4.636395 2.663075 3.397058 39 H 6.161832 5.866956 4.619032 2.666451 3.396344 40 H 3.756428 4.016531 2.671387 4.586375 2.141196 41 H 4.860433 7.124752 6.299123 9.863630 6.960388 42 H 7.577929 9.966652 9.588022 13.970052 10.605073 43 H 6.461993 8.660889 8.591085 13.577662 9.806501 44 H 3.060613 4.679157 4.609129 9.551292 5.750792 45 H 2.612790 3.914361 3.434863 7.858007 4.297232 46 H 2.746477 4.795087 4.156548 8.492994 5.033075 47 H 2.700466 4.527355 4.398592 9.380569 5.563001 48 H 3.426836 5.714418 5.382091 10.167997 6.486016 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006715 9.053885 9.029220 7.937272 6.724697 27 C 8.714694 9.636467 9.416523 8.208724 7.112208 28 C 10.091509 11.018845 10.782769 9.556901 8.479015 29 C 10.813078 11.837581 11.731428 10.566286 9.411072 30 C 10.258620 11.376335 11.430813 10.364259 9.128774 31 C 8.899548 10.035875 10.144047 9.126360 7.864623 32 H 8.766203 9.322826 9.097492 8.272156 7.647469 33 H 8.957872 10.007937 10.220210 9.410098 8.289051 34 H 5.171735 6.047482 5.879181 4.757103 3.587613 35 H 6.790270 8.055140 8.380816 7.520633 6.149031 36 H 2.920027 4.238646 5.259847 5.269688 4.275325 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304935 9.114510 8.760840 7.496320 6.497348 42 H 11.888729 12.904878 12.773583 11.589040 10.452540 43 H 10.959295 12.127316 12.268066 11.252493 9.987176 44 H 6.678119 7.855383 8.218800 7.485614 6.241796 45 H 5.251056 6.310037 6.565212 5.828783 4.665938 46 H 6.391694 7.365620 7.231923 6.067378 4.845275 47 H 6.770584 7.910638 8.043875 7.063516 5.760926 48 H 7.795466 8.883875 8.868121 7.746117 6.474161 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384856 1.379956 32 H 5.219412 5.217202 5.837717 6.421932 6.417072 33 H 3.299350 4.156635 4.572547 4.310204 3.475507 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873788 4.939436 4.025435 36 H 7.237575 8.269564 9.538227 9.933403 9.099119 37 H 8.289496 9.135555 10.493390 11.097880 10.419946 38 H 10.022307 10.652031 12.034719 12.820190 12.310162 39 H 8.176306 8.266928 9.568609 10.673207 10.610440 40 H 5.921119 6.188416 7.535828 8.523256 8.337660 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399035 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236073 45 H 3.446106 4.434943 5.672227 6.126196 5.453391 46 H 3.356482 3.618678 4.725465 5.487678 5.321959 47 H 3.999977 4.622963 5.535494 5.919130 5.450318 48 H 2.664987 3.048436 3.806707 4.220468 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842025 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252821 5.157681 0.000000 35 H 2.790451 7.032586 4.431223 3.528522 0.000000 36 H 7.750772 9.266366 8.091025 5.310258 5.194023 37 H 9.043784 9.166853 9.002287 5.702551 6.803443 38 H 10.955893 10.101521 10.795748 7.067892 8.924630 39 H 9.443348 8.329776 9.800557 5.026534 8.055900 40 H 7.130456 7.186715 7.784790 2.795196 5.600137 41 H 3.357011 5.088615 4.841905 3.145996 4.416491 42 H 3.376703 7.120433 5.082402 6.901674 5.937979 43 H 2.127785 7.110594 3.742441 6.533516 4.513866 44 H 2.948578 5.147011 2.581324 3.520632 2.464787 45 H 4.132132 4.646100 3.732570 2.361641 3.245275 46 H 4.347506 7.416416 6.336811 2.607510 3.053049 47 H 4.501469 8.586354 6.694001 3.903170 2.518047 48 H 3.199106 7.636116 5.733034 3.698597 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281168 4.940366 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198205 8.838691 10.154469 7.450118 5.522683 42 H 10.988241 12.176640 13.891992 11.657954 9.545088 43 H 9.585836 11.034328 13.026397 11.553255 9.242469 44 H 5.546328 6.652810 8.645535 8.045821 5.849814 45 H 4.817947 5.401864 7.141775 6.379210 4.346155 46 H 5.810466 6.836006 8.392479 6.285593 3.953906 47 H 5.427339 6.972962 8.846546 7.466369 5.083447 48 H 6.717031 8.086099 9.876449 7.999741 5.623553 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689127 0.000000 45 H 4.473071 7.183199 6.118078 1.769819 0.000000 46 H 3.387632 6.440858 6.183999 4.647812 4.310881 47 H 4.739940 6.824274 6.074691 4.784558 4.893269 48 H 3.332807 5.111112 4.706336 4.428248 4.766199 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395156 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117906727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719880844 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000015 0.000011 -0.000011 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000234 -0.000001873 -0.000001617 2 9 -0.000000055 -0.000000522 -0.000000682 3 9 0.000002238 0.000001793 0.000001194 4 8 0.000000744 0.000000777 -0.000000052 5 7 -0.000001084 0.000000219 0.000001021 6 7 -0.000001043 0.000001076 0.000001055 7 7 -0.000001212 0.000001195 0.000001602 8 7 0.000000269 -0.000000557 -0.000000713 9 7 -0.000001290 0.000000437 0.000000862 10 6 -0.000001417 0.000001136 0.000002054 11 6 -0.000001272 0.000000430 0.000000857 12 6 -0.000000734 -0.000000082 0.000000172 13 6 0.000000407 0.000000038 0.000000082 14 6 0.000000744 -0.000000486 -0.000000807 15 6 0.000001614 -0.000000402 -0.000000959 16 6 -0.000000136 -0.000000672 -0.000001248 17 6 -0.000000858 -0.000001440 -0.000001312 18 6 -0.000000809 -0.000000964 -0.000000585 19 6 -0.000000982 0.000000319 0.000000702 20 6 -0.000000609 -0.000000579 -0.000000413 21 6 -0.000001418 -0.000000929 -0.000000550 22 6 -0.000001460 -0.000000653 -0.000000193 23 6 -0.000000973 -0.000000110 0.000000179 24 6 -0.000000310 0.000000282 0.000000382 25 6 -0.000000052 0.000000026 0.000000157 26 6 0.000001013 0.000000125 0.000000143 27 6 0.000001412 0.000000943 0.000000373 28 6 0.000001991 0.000001056 0.000000654 29 6 0.000001878 0.000000675 0.000000235 30 6 0.000000966 0.000000375 -0.000000267 31 6 0.000000618 0.000000035 -0.000000013 32 1 -0.000001498 0.000001735 0.000002337 33 1 -0.000001145 0.000000152 0.000000499 34 1 0.000000233 0.000000257 0.000000583 35 1 0.000000453 -0.000000924 -0.000001107 36 1 -0.000001050 -0.000001901 -0.000001754 37 1 -0.000001704 -0.000001392 -0.000000958 38 1 -0.000001953 -0.000000903 -0.000000261 39 1 0.000000177 0.000000719 0.000000767 40 1 0.000000393 0.000000228 0.000000029 41 1 0.000001488 0.000001217 0.000000804 42 1 0.000002058 0.000001031 0.000000396 43 1 0.000000932 -0.000000014 -0.000000400 44 1 -0.000000945 -0.000000501 -0.000000288 45 1 -0.000000991 -0.000000220 0.000000103 46 1 0.000001848 -0.000000082 -0.000000625 47 1 0.000001751 -0.000000879 -0.000001514 48 1 0.000002009 -0.000000191 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000075 Search for a local minimum. Step number 211 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= -4.64D-11 DEPred=-1.39D-11 R= 3.33D+00 Trust test= 3.33D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00157 0.00282 0.00426 0.00588 0.00651 Eigenvalues --- 0.00733 0.00759 0.01104 0.01407 0.01503 Eigenvalues --- 0.01558 0.01685 0.01811 0.01847 0.02007 Eigenvalues --- 0.02029 0.02063 0.02135 0.02159 0.02170 Eigenvalues --- 0.02199 0.02220 0.02239 0.02292 0.02312 Eigenvalues --- 0.02360 0.02399 0.02499 0.02734 0.02800 Eigenvalues --- 0.02841 0.03753 0.04025 0.04184 0.04462 Eigenvalues --- 0.04728 0.04854 0.05266 0.05419 0.05465 Eigenvalues --- 0.05620 0.05701 0.05855 0.06524 0.06924 Eigenvalues --- 0.08022 0.08513 0.08702 0.09033 0.11425 Eigenvalues --- 0.12292 0.13187 0.13679 0.13818 0.14032 Eigenvalues --- 0.14257 0.14469 0.15054 0.15130 0.15254 Eigenvalues --- 0.15536 0.15811 0.15891 0.16174 0.16924 Eigenvalues --- 0.17907 0.18849 0.19321 0.20024 0.20339 Eigenvalues --- 0.20658 0.20850 0.21691 0.21891 0.22191 Eigenvalues --- 0.22591 0.22720 0.23093 0.23408 0.23893 Eigenvalues --- 0.24687 0.25047 0.25782 0.26593 0.27784 Eigenvalues --- 0.28801 0.28978 0.29824 0.30580 0.32765 Eigenvalues --- 0.33703 0.34533 0.35051 0.36057 0.36339 Eigenvalues --- 0.36733 0.37356 0.38514 0.40269 0.41701 Eigenvalues --- 0.42447 0.42918 0.43372 0.43435 0.44258 Eigenvalues --- 0.45384 0.45862 0.46232 0.46736 0.47024 Eigenvalues --- 0.47460 0.47615 0.48320 0.49034 0.49234 Eigenvalues --- 0.49861 0.50210 0.50435 0.51093 0.52829 Eigenvalues --- 0.53587 0.54298 0.55576 0.56050 0.57446 Eigenvalues --- 0.58835 0.59225 0.60252 0.61681 0.61923 Eigenvalues --- 0.63088 0.63828 0.64037 0.66748 0.68766 Eigenvalues --- 0.71211 0.75100 1.34510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.41958673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57218214D-03 Skip linear search -- no minimum in search direction. 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 3.27788 -0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 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0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03259 -0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.689917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904996 8.064260 6.675679 2 9 0 -1.752087 11.004198 3.035852 3 9 0 2.296318 9.258792 -0.100031 4 8 0 1.182299 8.323106 4.443767 5 7 0 1.088869 11.261550 5.002158 6 7 0 2.345380 11.047029 5.440344 7 7 0 2.230175 12.965974 4.247761 8 7 0 -0.469176 7.321267 6.504809 9 7 0 3.560772 4.031861 12.060180 10 6 0 2.985818 12.095765 4.963101 11 6 0 1.043364 12.403345 4.290510 12 6 0 0.041206 10.303144 5.229383 13 6 0 0.060701 9.131443 4.219258 14 6 0 -1.251240 8.299383 4.378402 15 6 0 -1.236363 7.070974 3.468122 16 6 0 -1.416648 7.872525 5.805722 17 6 0 -2.172763 7.350931 8.051043 18 6 0 -0.872585 7.022498 7.785897 19 6 0 2.813048 4.542572 11.337328 20 6 0 0.073906 6.393683 8.712180 21 6 0 -0.174358 6.353321 10.086973 22 6 0 0.717543 5.746435 10.949452 23 6 0 1.888253 5.170110 10.448213 24 6 0 2.150195 5.213585 9.076944 25 6 0 1.249502 5.820101 8.221397 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207094 9.217001 1.972981 28 6 0 1.289290 9.684021 0.674069 29 6 0 0.369479 10.570375 0.144971 30 6 0 -0.666694 11.007044 0.957910 31 6 0 -0.744667 10.537903 2.253328 32 1 0 4.037235 12.242227 5.144327 33 1 0 0.133756 12.770100 3.844097 34 1 0 1.064420 7.914941 5.314799 35 1 0 -2.087819 8.945204 4.109635 36 1 0 -2.732574 7.191862 8.956073 37 1 0 -1.064054 6.817173 10.490092 38 1 0 0.522160 5.721146 12.011690 39 1 0 3.056750 4.769682 8.691767 40 1 0 1.444445 5.849694 7.159626 41 1 0 1.945718 8.532845 2.358653 42 1 0 0.472463 10.911537 -0.874151 43 1 0 -1.409207 11.707134 0.604462 44 1 0 -0.910996 10.826163 5.183063 45 1 0 0.174136 9.901054 6.231359 46 1 0 -0.369853 6.454994 3.699077 47 1 0 -2.138620 6.477995 3.608781 48 1 0 -1.178034 7.372880 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818794 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664163 4.216764 4.771022 0.000000 5 N 5.382778 3.464625 5.612603 2.992488 0.000000 6 N 6.163556 4.751069 5.822024 3.125010 1.347904 7 N 7.502771 4.601706 5.714094 4.763684 2.185579 8 N 2.552343 5.219531 7.417943 2.824703 4.495698 9 N 9.330555 12.580876 13.296255 9.059893 10.401652 10 C 7.340821 5.230062 5.844581 4.213710 2.072644 11 C 6.332949 3.368431 5.543911 4.085479 1.346184 12 C 3.972969 2.918725 5.880379 2.416575 1.437975 13 C 3.996029 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749583 3.990373 5.477052 2.893033 5.031987 16 C 1.734580 4.194291 7.112368 2.968580 4.290550 17 C 1.713660 6.218961 9.489607 5.021355 5.935224 18 C 2.539399 6.260222 8.788107 4.133275 5.437468 19 C 8.174918 11.467675 12.382363 8.029506 9.394244 20 C 3.976433 7.537360 9.529062 4.813580 6.204074 21 C 4.692614 8.592916 10.877548 6.129139 7.179262 22 C 6.063022 9.816731 11.701293 7.012786 8.119401 23 C 6.751545 10.110972 11.320305 6.818587 8.210004 24 C 6.280715 9.233298 10.030051 5.663239 7.369407 25 C 4.968436 7.923022 9.064579 4.532112 6.324449 26 C 5.196105 2.367273 3.612935 2.342014 2.887895 27 C 6.352438 3.616700 2.342122 2.627631 3.656511 28 C 7.498999 4.070732 1.339461 4.009260 4.610979 29 C 7.723532 3.611985 2.343712 4.918388 4.958580 30 C 6.809028 2.344339 3.599315 4.772158 4.416188 31 C 5.508460 1.358186 4.052408 3.662861 3.382542 32 H 8.245910 6.284476 6.279727 4.899077 3.110434 33 H 6.276687 2.707041 5.706321 4.608123 2.128161 34 H 4.198875 4.761283 5.713484 0.969119 3.361270 35 H 2.833447 2.346312 6.086073 3.345492 4.031551 36 H 2.447652 7.109449 10.562905 6.080036 6.840996 37 H 4.415205 8.577310 11.375601 6.623593 7.382749 38 H 6.760813 10.660605 12.741914 8.029909 8.952696 39 H 7.103610 9.694507 9.900812 5.846870 7.722054 40 H 4.904706 7.334319 8.065374 3.682714 5.836890 41 H 6.510431 4.498882 2.587479 2.230359 3.894630 42 H 8.747237 4.499481 2.580169 5.956852 5.918908 43 H 7.236546 2.554084 4.496844 5.736533 5.077270 44 H 3.719146 2.312931 6.376096 3.345704 2.054689 45 H 3.612795 3.890826 6.708402 2.588783 2.049053 46 H 4.228102 4.800592 5.422451 2.540390 5.189303 47 H 3.536868 4.578664 6.415356 3.889748 5.936378 48 H 4.640894 3.726992 4.690213 3.248677 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651577 0.000000 9 N 9.721728 11.942476 7.610704 0.000000 10 C 1.318245 1.356455 6.091772 10.757586 0.000000 11 C 2.203851 1.314115 5.746166 11.695592 2.078488 12 C 2.430450 3.584108 3.283107 9.918473 3.457620 13 C 3.221844 4.405797 2.963318 9.986806 4.230462 14 C 4.648974 5.823606 2.467781 10.018828 5.719008 15 C 5.703294 6.883004 3.142084 10.299135 6.731293 16 C 4.935973 6.455213 1.300119 8.868126 6.158528 17 C 6.394569 8.085761 2.300854 7.743567 7.658969 18 C 5.661605 7.580925 1.375931 6.846026 6.970903 19 C 8.792104 11.025216 6.468955 1.158634 9.884905 20 C 6.125204 8.232589 2.455165 5.380107 7.419472 21 C 7.069027 9.143596 3.722329 4.820157 8.319642 22 C 7.816420 9.966065 4.862432 3.501061 9.016400 23 C 7.734720 9.966845 5.073005 2.586768 8.902573 24 C 6.876919 9.133834 4.233120 3.505125 8.061413 25 C 6.021294 8.234986 2.855526 4.824523 7.281157 26 C 3.702398 4.172077 4.422302 11.350020 4.319116 27 C 4.082562 4.502901 5.190487 11.583482 4.515746 28 C 5.068580 4.942445 6.532408 12.913175 5.204855 29 C 5.672069 5.102349 7.190799 13.960971 5.690907 30 C 5.400593 4.801289 6.662737 13.776249 5.528807 31 C 4.468185 4.327005 5.338328 12.531550 4.866859 32 H 2.092486 2.143154 6.809883 10.745517 1.076927 33 H 3.226183 2.143895 6.093660 12.474184 3.137061 34 H 3.386237 5.292494 2.029899 8.173754 4.614624 35 H 5.083475 5.901758 3.315726 10.920563 6.032929 36 H 7.280678 8.951951 3.338923 7.695927 8.525966 37 H 7.417268 9.360897 4.060846 5.622469 8.649429 38 H 8.652846 10.755624 5.819697 3.476952 9.817739 39 H 7.105131 9.360107 4.870886 3.484914 8.220674 40 H 5.547964 7.729021 2.501251 5.639041 6.798085 41 H 3.997209 4.827244 4.948763 10.816048 4.534243 42 H 6.587793 5.791739 8.259890 14.972124 6.464739 43 H 6.157794 5.301265 7.411720 14.657557 6.202017 44 H 3.273982 3.914145 3.771805 10.651478 4.104318 45 H 2.579392 4.189951 2.672813 8.938226 3.785603 46 H 5.611710 7.032358 2.938100 9.551411 6.684054 47 H 6.658600 7.847836 3.447482 10.482977 7.723561 48 H 5.917150 6.798897 4.142323 11.246168 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498936 2.477774 17 C 7.071915 4.645319 4.779244 3.903468 4.685978 18 C 6.696425 4.258334 4.247304 3.658529 4.333344 19 C 10.704260 8.841622 8.905059 8.891497 9.204073 20 C 7.523766 5.235916 5.261355 4.916231 5.447538 21 C 8.466678 6.264483 6.496407 6.126550 6.741816 22 C 9.421365 7.344400 7.562092 7.319313 7.844900 23 C 9.536815 7.549556 7.604735 7.516074 7.880241 24 C 8.707909 6.719759 6.581239 6.570252 6.810107 25 C 7.670298 5.523567 5.328729 5.212405 5.507980 26 C 3.259594 2.525762 1.516947 2.515473 3.006574 27 C 3.943417 3.625349 2.523350 3.559702 3.579296 28 C 4.531429 4.763603 3.792511 4.700383 4.584067 29 C 4.582509 5.102002 4.331937 5.070115 5.086046 30 C 3.997521 4.386579 3.831889 4.401464 4.703013 31 C 3.290446 3.087007 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132791 6.640831 7.573794 33 H 1.077581 2.830805 3.658675 4.710733 5.873552 34 H 4.603845 2.599572 1.920297 2.527235 3.068566 35 H 4.668594 2.762351 2.159362 1.090497 2.156212 36 H 7.948883 5.591256 5.831104 4.937208 5.689540 37 H 8.607052 6.406922 6.778221 6.291640 7.028668 38 H 10.224484 8.199128 8.518514 8.249808 8.826494 39 H 9.038672 7.190327 6.928536 7.044337 7.142355 40 H 7.165406 5.052537 4.618484 4.582892 4.722866 41 H 4.418946 3.873270 2.715411 3.788724 3.673367 42 H 5.406027 6.148923 5.411200 6.114230 6.043620 43 H 4.481826 5.046264 4.675635 5.087273 5.452008 44 H 2.665273 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142463 4.161618 2.760316 2.154088 1.087939 47 H 6.760144 4.691456 3.500070 2.167306 1.088796 48 H 5.807268 4.235993 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193555 5.732096 10.294079 6.750918 27 C 4.835446 7.200590 6.552168 10.588690 7.394054 28 C 6.077622 8.476372 7.895284 11.935721 8.770103 29 C 6.520180 8.906952 8.515509 12.945049 9.535679 30 C 5.821419 8.120834 7.908249 12.713391 9.053192 31 C 4.491693 6.768291 6.556200 11.450781 7.717603 32 H 7.019728 8.422461 7.637395 9.956735 7.914734 33 H 5.498905 7.237805 7.041692 11.446367 8.022499 34 H 2.529526 4.276037 3.264164 7.120493 3.851952 35 H 2.116087 4.252484 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731866 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586375 2.141197 41 H 4.860433 7.124754 6.299124 9.863627 6.960388 42 H 7.577931 9.966656 9.588024 13.970049 10.605073 43 H 6.461996 8.660895 8.591087 13.577658 9.806501 44 H 3.060615 4.679167 4.609130 9.551282 5.750788 45 H 2.612793 3.914373 3.434865 7.857996 4.297228 46 H 2.746476 4.795081 4.156549 8.493003 5.033079 47 H 2.700465 4.527348 4.398594 9.380582 5.563008 48 H 3.426835 5.714415 5.382092 10.168004 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006718 9.053886 9.029217 7.937266 6.724691 27 C 8.714697 9.636468 9.416521 8.208719 7.112203 28 C 10.091511 11.018846 10.782767 9.556896 8.479011 29 C 10.813080 11.837582 11.731425 10.566280 9.411068 30 C 10.258622 11.376336 11.430810 10.364253 9.128769 31 C 8.899550 10.035876 10.144044 9.126353 7.864618 32 H 8.766213 9.322829 9.097481 8.272134 7.647451 33 H 8.957873 10.007934 10.220198 9.410081 8.289036 34 H 5.171738 6.047483 5.879179 4.757096 3.587606 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920027 4.238647 5.259848 5.269689 4.275325 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304937 9.114512 8.760838 7.496315 6.497343 42 H 11.888732 12.904880 12.773581 11.589035 10.452535 43 H 10.959297 12.127317 12.268063 11.252487 9.987171 44 H 6.678120 7.855381 8.218791 7.485601 6.241785 45 H 5.251059 6.310035 6.565202 5.828767 4.665923 46 H 6.391696 7.365625 7.231931 6.067388 4.845285 47 H 6.770587 7.910645 8.043886 7.063532 5.760940 48 H 7.795468 8.883879 8.868127 7.746125 6.474168 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219408 5.217196 5.837708 6.421922 6.417065 33 H 3.299353 4.156638 4.572551 4.310207 3.475508 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237580 8.269567 9.538230 9.933408 9.099125 37 H 8.289501 9.135561 10.493396 11.097885 10.419952 38 H 10.022309 10.652033 12.034722 12.820193 12.310164 39 H 8.176297 8.266920 9.568601 10.673199 10.610432 40 H 5.921110 6.188407 7.535821 8.523249 8.337653 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236074 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356484 3.618680 4.725467 5.487680 5.321961 47 H 3.999977 4.622964 5.535495 5.919131 5.450318 48 H 2.664986 3.048436 3.806708 4.220469 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252818 5.157680 0.000000 35 H 2.790453 7.032584 4.431223 3.528523 0.000000 36 H 7.750778 9.266386 8.091037 5.310262 5.194023 37 H 9.043789 9.166873 9.002296 5.702557 6.803443 38 H 10.955895 10.101531 10.795748 7.067894 8.924630 39 H 9.443339 8.329742 9.800535 5.026524 8.055899 40 H 7.130448 7.186687 7.784771 2.795184 5.600135 41 H 3.357011 5.088609 4.841909 3.145996 4.416491 42 H 3.376704 7.120422 5.082405 6.901674 5.937982 43 H 2.127786 7.110586 3.742442 6.533516 4.513868 44 H 2.948578 5.147012 2.581323 3.520630 2.464786 45 H 4.132132 4.646102 3.732569 2.361638 3.245274 46 H 4.347507 7.416417 6.336814 2.607516 3.053049 47 H 4.501468 8.586353 6.694001 3.903175 2.518046 48 H 3.199106 7.636113 5.733035 3.698599 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838697 10.154472 7.450109 5.522673 42 H 10.988245 12.176646 13.891995 11.657946 9.545081 43 H 9.585843 11.034334 13.026399 11.553247 9.242462 44 H 5.546340 6.652817 8.645535 8.045804 5.849799 45 H 4.817961 5.401874 7.141777 6.379188 4.346134 46 H 5.810459 6.836006 8.392482 6.285606 3.953918 47 H 5.427331 6.972960 8.846550 7.466388 5.083465 48 H 6.717026 8.086099 9.876452 7.999750 5.623562 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689128 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387634 6.440860 6.184001 4.647813 4.310882 47 H 4.739941 6.824275 6.074691 4.784558 4.893270 48 H 3.332807 5.111113 4.706337 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117132569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719106710 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000010 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000360 -0.000001624 -0.000001675 2 9 0.000000072 -0.000000590 -0.000000673 3 9 0.000002378 0.000001733 0.000001107 4 8 0.000000624 0.000000563 0.000000333 5 7 -0.000000990 0.000000362 0.000000785 6 7 -0.000001130 0.000000980 0.000001359 7 7 -0.000001373 0.000001049 0.000001602 8 7 0.000000022 -0.000000549 -0.000000563 9 7 -0.000001197 0.000000441 0.000000953 10 6 -0.000001385 0.000001203 0.000001884 11 6 -0.000001217 0.000000456 0.000000925 12 6 -0.000000609 -0.000000043 0.000000141 13 6 0.000000344 0.000000016 -0.000000033 14 6 0.000000637 -0.000000596 -0.000000821 15 6 0.000001622 -0.000000430 -0.000000996 16 6 0.000000038 -0.000000800 -0.000000959 17 6 -0.000000774 -0.000001507 -0.000001425 18 6 -0.000000423 -0.000000934 -0.000000752 19 6 -0.000001255 0.000000350 0.000000474 20 6 -0.000000571 -0.000000622 -0.000000472 21 6 -0.000001285 -0.000000939 -0.000000575 22 6 -0.000001373 -0.000000684 -0.000000258 23 6 -0.000000889 -0.000000078 0.000000251 24 6 -0.000000346 0.000000280 0.000000469 25 6 -0.000000113 -0.000000020 0.000000113 26 6 0.000000824 0.000000288 0.000000105 27 6 0.000001470 0.000000882 0.000000511 28 6 0.000001880 0.000001111 0.000000632 29 6 0.000001680 0.000000822 0.000000305 30 6 0.000001072 0.000000236 -0.000000106 31 6 0.000000595 0.000000068 -0.000000255 32 1 -0.000001531 0.000001730 0.000002378 33 1 -0.000001153 0.000000178 0.000000516 34 1 0.000000338 0.000000338 0.000000304 35 1 0.000000491 -0.000000890 -0.000001143 36 1 -0.000001116 -0.000001917 -0.000001709 37 1 -0.000001711 -0.000001369 -0.000000936 38 1 -0.000001963 -0.000000882 -0.000000336 39 1 0.000000054 0.000000759 0.000000787 40 1 0.000000358 0.000000239 0.000000162 41 1 0.000001513 0.000001216 0.000000799 42 1 0.000002052 0.000001013 0.000000432 43 1 0.000000961 -0.000000069 -0.000000388 44 1 -0.000000945 -0.000000490 -0.000000283 45 1 -0.000001003 -0.000000202 0.000000151 46 1 0.000001809 -0.000000037 -0.000000660 47 1 0.000001865 -0.000000813 -0.000001522 48 1 0.000002014 -0.000000227 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000029 Search for a local minimum. Step number 212 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 120 123 124 125 126 128 129 132 133 134 135 136 137 139 140 141 142 143 144 145 146 147 149 151 153 155 156 157 158 159 161 162 163 166 168 169 171 174 175 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 196 198 199 200 202 203 204 205 206 207 208 209 210 211 212 DE= -4.55D-12 DEPred=-5.69D-12 R= 7.99D-01 Trust test= 7.99D-01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00031 0.00090 0.00362 0.00513 Eigenvalues --- 0.00605 0.00720 0.00779 0.01010 0.01240 Eigenvalues --- 0.01381 0.01626 0.01682 0.01770 0.01861 Eigenvalues --- 0.01920 0.02037 0.02082 0.02138 0.02147 Eigenvalues --- 0.02171 0.02185 0.02229 0.02247 0.02259 Eigenvalues --- 0.02326 0.02346 0.02422 0.02586 0.02616 Eigenvalues --- 0.02886 0.03130 0.03658 0.03829 0.03917 Eigenvalues --- 0.04419 0.04708 0.04838 0.05168 0.05384 Eigenvalues --- 0.05444 0.05599 0.05603 0.05916 0.06927 Eigenvalues --- 0.07752 0.08273 0.08449 0.08824 0.10483 Eigenvalues --- 0.11712 0.11930 0.12624 0.13038 0.13536 Eigenvalues --- 0.13697 0.14113 0.14349 0.14871 0.15141 Eigenvalues --- 0.15188 0.15572 0.15811 0.16010 0.16029 Eigenvalues --- 0.16738 0.17422 0.18842 0.19249 0.19539 Eigenvalues --- 0.20119 0.20423 0.20810 0.21283 0.21776 Eigenvalues --- 0.21878 0.22341 0.22706 0.23063 0.23775 Eigenvalues --- 0.24096 0.24590 0.24942 0.25443 0.25853 Eigenvalues --- 0.26664 0.28212 0.29056 0.29654 0.30415 Eigenvalues --- 0.31830 0.32741 0.34250 0.34579 0.36102 Eigenvalues --- 0.36428 0.37231 0.37940 0.39717 0.41363 Eigenvalues --- 0.41679 0.42036 0.42568 0.43063 0.43688 Eigenvalues --- 0.44360 0.45038 0.45556 0.46110 0.46332 Eigenvalues --- 0.46949 0.47306 0.47597 0.48172 0.48767 Eigenvalues --- 0.48924 0.49494 0.50190 0.50326 0.50938 Eigenvalues --- 0.51931 0.54171 0.54312 0.55928 0.56445 Eigenvalues --- 0.57086 0.58743 0.59648 0.60972 0.61621 Eigenvalues --- 0.62699 0.63066 0.64298 0.64403 0.66556 Eigenvalues --- 0.71077 0.74932 1.33691 Eigenvalue 1 is 2.11D-08 Eigenvector: D73 D75 D74 D76 D66 1 0.31236 0.30556 0.24641 0.23961 -0.22858 D64 D68 D27 D48 D2 1 -0.21604 -0.21046 0.17829 -0.13551 -0.12975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.07877075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00004 -0.00004 3.27784 R2 3.23835 0.00000 0.00000 -0.00001 -0.00001 3.23834 R3 2.56660 -0.00000 0.00000 -0.00001 -0.00001 2.56659 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00001 -0.00001 2.71737 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00002 0.00002 2.45689 R14 2.60013 0.00000 0.00000 0.00001 0.00001 2.60014 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03634 R18 2.92365 0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00001 0.00001 2.05484 R20 2.05564 0.00000 0.00000 0.00001 0.00001 2.05565 R21 2.95115 0.00000 0.00000 0.00001 0.00001 2.95115 R22 2.86661 0.00000 0.00000 0.00001 0.00001 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88937 R24 2.83258 0.00000 0.00000 -0.00001 -0.00001 2.83257 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06075 R26 2.05591 -0.00000 0.00000 0.00001 0.00001 2.05592 R27 2.05753 -0.00000 0.00000 0.00001 0.00001 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00001 0.00001 2.03334 R31 2.77040 -0.00000 0.00000 -0.00001 -0.00001 2.77039 R32 2.69879 -0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00001 -0.00001 2.64012 R35 2.61006 -0.00000 0.00000 0.00001 0.00001 2.61006 R36 2.04337 0.00000 0.00000 0.00001 0.00001 2.04338 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04158 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63945 R40 2.61238 -0.00000 0.00000 -0.00001 -0.00001 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00001 0.00001 2.04077 R43 2.62798 0.00000 0.00000 0.00001 0.00001 2.62799 R44 2.62573 0.00000 0.00000 0.00001 0.00001 2.62575 R45 2.61305 -0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03739 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00001 -0.00001 2.62202 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00001 -0.00001 2.60773 R51 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00001 0.00001 1.56068 A2 1.86474 -0.00000 0.00000 0.00002 0.00002 1.86476 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00001 0.00001 2.11952 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00001 0.00001 2.13675 A14 2.21824 0.00000 0.00000 -0.00001 -0.00001 2.21823 A15 1.97405 0.00000 0.00000 -0.00002 -0.00002 1.97403 A16 1.88671 -0.00000 0.00000 0.00001 0.00001 1.88672 A17 1.87851 -0.00000 0.00000 0.00001 0.00001 1.87852 A18 1.92570 -0.00000 0.00000 -0.00001 -0.00001 1.92569 A19 1.89643 0.00000 0.00000 0.00001 0.00001 1.89644 A20 1.90079 0.00000 0.00000 0.00001 0.00001 1.90080 A21 1.92038 0.00000 0.00000 0.00001 0.00001 1.92039 A22 1.92719 0.00000 0.00000 -0.00001 -0.00001 1.92718 A23 1.86251 -0.00000 0.00000 0.00001 0.00001 1.86252 A24 1.90328 -0.00000 0.00000 -0.00000 -0.00000 1.90327 A25 1.93791 0.00000 0.00000 0.00001 0.00001 1.93792 A26 1.91249 -0.00000 0.00000 -0.00001 -0.00001 1.91248 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00001 0.00001 1.91404 A32 1.89514 0.00000 0.00000 -0.00001 -0.00001 1.89513 A33 1.91373 -0.00000 0.00000 -0.00001 -0.00001 1.91371 A34 1.93112 -0.00000 0.00000 -0.00001 -0.00001 1.93111 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00001 0.00001 1.90100 A37 1.89441 0.00000 0.00000 0.00001 0.00001 1.89442 A38 1.89587 0.00000 0.00000 0.00001 0.00001 1.89588 A39 1.98504 -0.00000 0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 0.00000 0.00000 0.00001 0.00001 2.14217 A41 2.15597 -0.00000 0.00000 -0.00001 -0.00001 2.15596 A42 1.92917 0.00000 0.00000 0.00001 0.00001 1.92917 A43 2.11098 0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24269 A45 1.99028 -0.00000 0.00000 -0.00001 -0.00001 1.99026 A46 2.08533 -0.00000 0.00000 -0.00002 -0.00002 2.08531 A47 2.20752 0.00000 0.00000 0.00003 0.00003 2.20755 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A53 2.07946 0.00000 0.00000 -0.00001 -0.00001 2.07945 A54 2.09217 -0.00000 0.00000 -0.00001 -0.00001 2.09216 A55 2.10305 -0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08793 A57 2.09470 -0.00000 0.00000 -0.00001 -0.00001 2.09469 A58 2.09839 -0.00000 0.00000 0.00001 0.00001 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10171 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00001 -0.00001 2.10060 A67 2.13658 0.00000 0.00000 0.00001 0.00001 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00001 -0.00001 2.09018 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00001 0.00001 2.10556 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 0.00000 0.00000 0.00001 0.00001 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 A82 2.05562 -0.00000 0.00000 -0.00001 -0.00001 2.05561 A83 2.15071 -0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 0.00000 0.00000 0.00001 0.00001 3.14443 A85 3.14250 0.00000 0.00000 0.00001 0.00001 3.14251 D1 -0.00065 0.00000 0.00000 0.00001 0.00001 -0.00064 D2 3.13545 0.00000 0.00000 -0.00005 -0.00005 3.13540 D3 0.00628 -0.00000 0.00000 -0.00002 -0.00002 0.00626 D4 -3.10944 0.00000 0.00000 0.00000 0.00000 -3.10944 D5 1.14841 -0.00000 0.00000 0.00002 0.00002 1.14843 D6 -0.95341 0.00000 0.00000 0.00003 0.00003 -0.95338 D7 -3.03070 0.00000 0.00000 0.00004 0.00004 -3.03066 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07642 0.00000 0.00000 -0.00001 -0.00001 3.07641 D10 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D11 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D12 -3.07211 -0.00000 0.00000 0.00002 0.00002 -3.07209 D13 0.07871 -0.00000 0.00000 0.00001 0.00001 0.07872 D14 -1.41113 -0.00000 0.00000 0.00001 0.00001 -1.41111 D15 2.73448 -0.00000 0.00000 0.00004 0.00004 2.73452 D16 0.68389 -0.00000 0.00000 0.00002 0.00002 0.68391 D17 1.64417 -0.00000 0.00000 0.00000 0.00000 1.64417 D18 -0.49341 -0.00000 0.00000 0.00003 0.00003 -0.49338 D19 -2.54400 -0.00000 0.00000 0.00001 0.00001 -2.54399 D20 -0.00235 -0.00000 0.00000 -0.00001 -0.00001 -0.00236 D21 3.13088 -0.00000 0.00000 0.00003 0.00003 3.13091 D22 -0.00265 0.00000 0.00000 0.00002 0.00002 -0.00263 D23 -3.13572 0.00000 0.00000 -0.00003 -0.00003 -3.13575 D24 0.00668 -0.00000 0.00000 -0.00002 -0.00002 0.00666 D25 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D26 -0.00521 -0.00000 0.00000 0.00001 0.00001 -0.00520 D27 -3.14126 -0.00000 0.00000 0.00007 0.00007 -3.14119 D28 0.01033 -0.00000 0.00000 -0.00003 -0.00003 0.01030 D29 3.14081 -0.00000 0.00000 -0.00002 -0.00002 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0.00000 -0.00000 -0.00000 -3.14145 D85 0.00616 -0.00000 0.00000 -0.00001 -0.00001 0.00614 D86 3.13793 -0.00000 0.00000 -0.00003 -0.00003 3.13791 D87 -3.11500 -0.00000 0.00000 -0.00000 -0.00000 -3.11500 D88 0.01678 0.00000 0.00000 -0.00002 -0.00002 0.01676 D89 3.14087 0.00000 0.00000 -0.00001 -0.00001 3.14086 D90 0.00188 0.00000 0.00000 0.00001 0.00001 0.00189 D91 0.00900 0.00000 0.00000 0.00001 0.00001 0.00901 D92 -3.12998 0.00000 0.00000 0.00003 0.00003 -3.12996 D93 3.13923 0.00000 0.00000 0.00002 0.00002 3.13925 D94 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D95 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13901 0.00000 0.00000 -0.00000 -0.00000 3.13901 D97 0.00007 -0.00000 0.00000 -0.00001 -0.00001 0.00006 D98 -3.13378 0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13925 -0.00000 0.00000 -0.00001 -0.00001 3.13924 D100 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 -0.00000 0.00000 0.00000 0.00000 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-0.00298 D121 3.11709 0.00000 0.00000 -0.00005 -0.00005 3.11704 D122 0.00082 -0.00000 0.00000 -0.00002 -0.00002 0.00080 D123 -0.01925 0.00000 0.00000 -0.00003 -0.00003 -0.01928 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.278702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904952 8.064357 6.675701 2 9 0 -1.752133 11.004160 3.035806 3 9 0 2.296366 9.258867 -0.100007 4 8 0 1.182337 8.323162 4.443797 5 7 0 1.088860 11.261607 5.002115 6 7 0 2.345383 11.047106 5.440272 7 7 0 2.230140 12.966009 4.247637 8 7 0 -0.469146 7.321338 6.504872 9 7 0 3.560675 4.031626 12.060132 10 6 0 2.985805 12.095832 4.962990 11 6 0 1.043328 12.403383 4.290439 12 6 0 0.041214 10.303199 5.229383 13 6 0 0.060732 9.131487 4.219275 14 6 0 -1.251195 8.299401 4.378435 15 6 0 -1.236266 7.070952 3.468214 16 6 0 -1.416612 7.872613 5.805770 17 6 0 -2.172751 7.351031 8.051077 18 6 0 -0.872579 7.022555 7.785955 19 6 0 2.812975 4.542388 11.337288 20 6 0 0.073902 6.393700 8.712214 21 6 0 -0.174389 6.353243 10.087002 22 6 0 0.717493 5.746292 10.949459 23 6 0 1.888198 5.169984 10.448196 24 6 0 2.150162 5.213553 9.076936 25 6 0 1.249499 5.820146 8.221419 26 6 0 0.169084 9.642195 2.794992 27 6 0 1.207137 9.217054 1.973000 28 6 0 1.289301 9.684044 0.674074 29 6 0 0.369439 10.570325 0.144947 30 6 0 -0.666764 11.006955 0.957863 31 6 0 -0.744711 10.537858 2.253294 32 1 0 4.037234 12.242292 5.144158 33 1 0 0.133711 12.770130 3.844033 34 1 0 1.064467 7.914981 5.314825 35 1 0 -2.087789 8.945189 4.109630 36 1 0 -2.732585 7.191971 8.956097 37 1 0 -1.064088 6.817079 10.490145 38 1 0 0.522101 5.720953 12.011697 39 1 0 3.056717 4.769664 8.691743 40 1 0 1.444464 5.849809 7.159651 41 1 0 1.945802 8.532956 2.358701 42 1 0 0.472403 10.911459 -0.874187 43 1 0 -1.409312 11.706996 0.604393 44 1 0 -0.911000 10.826199 5.183043 45 1 0 0.174151 9.901133 6.231373 46 1 0 -0.369728 6.455021 3.699217 47 1 0 -2.138506 6.477949 3.608904 48 1 0 -1.177936 7.372812 2.423992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818741 0.000000 3 F 8.625010 5.410150 0.000000 4 O 4.664151 4.216788 4.771034 0.000000 5 N 5.382735 3.464664 5.612548 2.992477 0.000000 6 N 6.163529 4.751099 5.821933 3.124981 1.347903 7 N 7.502724 4.601726 5.713956 4.763654 2.185576 8 N 2.552334 5.219545 7.417986 2.824726 4.495708 9 N 9.330560 12.580962 13.296297 9.059930 10.401831 10 C 7.340789 5.230090 5.844454 4.213680 2.072646 11 C 6.332893 3.368461 5.543835 4.085467 1.346183 12 C 3.972927 2.918770 5.880369 2.416579 1.437970 13 C 3.996008 2.862513 4.865232 1.400641 2.491445 14 C 2.840350 3.060933 5.793290 2.434525 3.826160 15 C 3.749579 3.990390 5.477104 2.892997 5.031964 16 C 1.734561 4.194265 7.112392 2.968586 4.290517 17 C 1.713654 6.218940 9.489627 5.021367 5.935224 18 C 2.539401 6.260248 8.788157 4.133313 5.437515 19 C 8.174922 11.467751 12.382399 8.029537 9.394408 20 C 3.976437 7.537397 9.529101 4.813609 6.204152 21 C 4.692638 8.593001 10.877612 6.129196 7.179409 22 C 6.063047 9.816829 11.701356 7.012843 8.119576 23 C 6.751548 10.111040 11.320343 6.818620 8.210153 24 C 6.280700 9.233325 10.030066 5.663244 7.369497 25 C 4.968419 7.923028 9.064594 4.532111 6.324494 26 C 5.196073 2.367280 3.612934 2.342026 2.887884 27 C 6.352431 3.616708 2.342121 2.627640 3.656463 28 C 7.498978 4.070725 1.339462 4.009270 4.610946 29 C 7.723488 3.611973 2.343709 4.918399 4.958580 30 C 6.808967 2.344329 3.599311 4.772175 4.416224 31 C 5.508406 1.358183 4.052406 3.662881 3.382575 32 H 8.245891 6.284496 6.279548 4.899033 3.110439 33 H 6.276633 2.707081 5.706269 4.608130 2.128170 34 H 4.198879 4.761322 5.713494 0.969121 3.361293 35 H 2.833433 2.346300 6.086071 3.345491 4.031554 36 H 2.447646 7.109424 10.562927 6.080054 6.841005 37 H 4.415253 8.577425 11.375689 6.623672 7.382919 38 H 6.760849 10.660724 12.741987 8.029976 8.952894 39 H 7.103585 9.694514 9.900805 5.846853 7.722120 40 H 4.904676 7.334280 8.065361 3.682669 5.836863 41 H 6.510444 4.498894 2.587487 2.230363 3.894551 42 H 8.747190 4.499467 2.580166 5.956865 5.918915 43 H 7.236473 2.554071 4.496840 5.736549 5.077322 44 H 3.719092 2.312964 6.376077 3.345704 2.054691 45 H 3.612762 3.890873 6.708404 2.588795 2.049063 46 H 4.228094 4.800606 5.422519 2.540326 5.189248 47 H 3.536860 4.578680 6.415420 3.889711 5.936356 48 H 4.640889 3.727024 4.690261 3.248641 5.187274 6 7 8 9 10 6 N 0.000000 7 N 2.262267 0.000000 8 N 4.789185 6.651584 0.000000 9 N 9.721956 11.942722 7.610688 0.000000 10 C 1.318243 1.356454 6.091788 10.757849 0.000000 11 C 2.203849 1.314117 5.746170 11.695789 2.078492 12 C 2.430445 3.584101 3.283114 9.918587 3.457617 13 C 3.221810 4.405757 2.963337 9.986852 4.230426 14 C 4.648952 5.823576 2.467781 10.018805 5.718983 15 C 5.703247 6.882962 3.142047 10.298991 6.731245 16 C 4.935950 6.455174 1.300131 8.868123 6.158501 17 C 6.394592 8.085765 2.300848 7.743588 7.658990 18 C 5.661671 7.580977 1.375937 6.846019 6.970968 19 C 8.792315 11.025437 6.468936 1.158635 9.885144 20 C 6.125309 8.232682 2.455152 5.380105 7.419580 21 C 7.069207 9.143774 3.722330 4.820151 8.319835 22 C 7.816635 9.966285 4.862430 3.501051 9.016635 23 C 7.734913 9.967038 5.072987 2.586769 8.902786 24 C 6.877047 9.133953 4.233089 3.505133 8.061552 25 C 6.021366 8.235045 2.855495 4.824527 7.281233 26 C 3.702372 4.172034 4.422321 11.350074 4.319081 27 C 4.082483 4.502796 5.190523 11.583524 4.515646 28 C 5.068520 4.942350 6.532436 12.913221 5.204772 29 C 5.672049 5.102311 7.190813 13.961024 5.690877 30 C 5.400614 4.801308 6.662742 13.776314 5.528829 31 C 4.468203 4.327015 5.338338 12.531619 4.866876 32 H 2.092490 2.143153 6.809905 10.745829 1.076929 33 H 3.226188 2.143894 6.093672 12.474366 3.137066 34 H 3.386250 5.292501 2.029924 8.173779 4.614634 35 H 5.083471 5.901742 3.315733 10.920565 6.032921 36 H 7.280717 8.951969 3.338921 7.695969 8.526004 37 H 7.417468 9.361099 4.060866 5.622458 8.649642 38 H 8.653085 10.755876 5.819701 3.476938 9.818003 39 H 7.105233 9.360202 4.870847 3.484928 8.220789 40 H 5.547956 7.728998 2.501206 5.639047 6.798077 41 H 3.997086 4.827099 4.948811 10.816078 4.534095 42 H 6.587781 5.791709 8.259903 14.972179 6.464717 43 H 6.157834 5.301316 7.411719 14.657627 6.202065 44 H 3.273988 3.914145 3.771806 10.651594 4.104324 45 H 2.579407 4.189960 2.672822 8.938349 3.785617 46 H 5.611626 7.032285 2.938042 9.551221 6.683971 47 H 6.658556 7.847800 3.447419 10.482768 7.723517 48 H 5.917107 6.798861 4.142296 11.246029 6.788974 11 12 13 14 15 11 C 0.000000 12 C 2.509306 0.000000 13 C 3.416996 1.547129 0.000000 14 C 4.702685 2.531727 1.561683 0.000000 15 C 5.857253 3.896292 2.547960 1.528990 0.000000 16 C 5.373585 2.892271 2.506846 1.498931 2.477772 17 C 7.071904 4.645309 4.779245 3.903456 4.685945 18 C 6.696465 4.258369 4.247337 3.658535 4.333302 19 C 10.704438 8.841726 8.905099 8.891471 9.203930 20 C 7.523840 5.235969 5.261383 4.916220 5.447454 21 C 8.466827 6.264591 6.496471 6.126563 6.741739 22 C 9.421548 7.344523 7.562159 7.319320 7.844802 23 C 9.536972 7.549652 7.604774 7.516052 7.880109 24 C 8.708001 6.719808 6.581245 6.570205 6.809963 25 C 7.670340 5.523585 5.328724 5.212360 5.507858 26 C 3.259573 2.525774 1.516952 2.515468 3.006581 27 C 3.943355 3.625344 2.523354 3.559719 3.579334 28 C 4.531379 4.763603 3.792512 4.700388 4.584098 29 C 4.582503 5.102017 4.331940 5.070106 5.086059 30 C 3.997560 4.386615 3.831897 4.401445 4.703011 31 C 3.290474 3.087045 2.547881 3.127850 3.706359 32 H 3.117413 4.442468 5.132747 6.640799 7.573728 33 H 1.077583 2.830813 3.658669 4.710730 5.873560 34 H 4.603864 2.599603 1.920313 2.527231 3.068506 35 H 4.668585 2.762371 2.159369 1.090499 2.156217 36 H 7.948880 5.591252 5.831108 4.937196 5.689506 37 H 8.607226 6.407054 6.778312 6.291683 7.028628 38 H 10.224694 8.199269 8.518594 8.249828 8.826407 39 H 9.038743 7.190355 6.928520 7.044272 7.142191 40 H 7.165376 5.052497 4.618434 4.582820 4.722734 41 H 4.418854 3.873246 2.715412 3.788755 3.673422 42 H 5.406029 6.148941 5.411204 6.114219 6.043632 43 H 4.481889 5.046306 4.675645 5.087249 5.452001 44 H 2.665267 1.087377 2.178340 2.673544 4.141053 45 H 3.283892 1.087802 2.157257 2.833820 4.199315 46 H 6.142416 4.161581 2.760294 2.154079 1.087944 47 H 6.760127 4.691447 3.500066 2.167299 1.088799 48 H 5.807261 4.236003 2.801835 2.164205 1.088541 16 17 18 19 20 16 C 0.000000 17 C 2.425943 0.000000 18 C 2.222545 1.366980 0.000000 19 C 7.718647 6.598873 5.687399 0.000000 20 C 3.585559 2.530027 1.466029 4.221480 0.000000 21 C 4.709623 3.022255 2.496049 3.710358 1.397615 22 C 5.960971 4.396512 3.763632 2.447620 2.416321 23 C 6.306988 5.195619 4.259276 1.428137 2.793346 24 C 5.522047 4.930393 3.751810 2.449281 2.415910 25 C 4.141996 3.752922 2.477626 3.712919 1.397094 26 C 3.835445 6.193549 5.732128 10.294125 6.750948 27 C 4.835463 7.200604 6.552212 10.588726 7.394089 28 C 6.077627 8.476374 7.895321 11.935759 8.770134 29 C 6.520165 8.906934 8.515532 12.945092 9.535701 30 C 5.821389 8.120804 7.908264 12.713445 9.053213 31 C 4.491667 6.768268 6.556222 11.450841 7.717631 32 H 7.019706 8.422502 7.637474 9.957018 7.914863 33 H 5.498872 7.237791 7.041732 11.446531 8.022570 34 H 2.529541 4.276061 3.264208 7.120515 3.851982 35 H 2.116079 4.252477 4.323034 9.779632 5.689182 36 H 3.481324 1.075999 2.203987 6.591176 2.927984 37 H 4.814747 2.731902 2.718738 4.574220 2.152977 38 H 6.848487 5.060227 4.636399 2.663071 3.397066 39 H 6.161802 5.866962 4.619018 2.666454 3.396335 40 H 3.756392 4.016535 2.671381 4.586374 2.141193 41 H 4.860470 7.124786 6.299180 9.863653 6.960427 42 H 7.577915 9.966636 9.588045 13.970092 10.605095 43 H 6.461956 8.660853 8.591095 13.577716 9.806519 44 H 3.060573 4.679148 4.609158 9.551388 5.750837 45 H 2.612769 3.914370 3.434906 7.858111 4.297291 46 H 2.746470 4.795041 4.156487 8.492815 5.032962 47 H 2.700452 4.527289 4.398514 9.380378 5.562879 48 H 3.426834 5.714387 5.382061 10.167868 6.485946 21 22 23 24 25 21 C 0.000000 22 C 1.381186 0.000000 23 C 2.405167 1.397836 0.000000 24 C 2.778968 2.417166 1.396738 0.000000 25 C 2.406668 2.780411 2.406072 1.382410 0.000000 26 C 8.006783 9.053957 9.029261 7.937276 6.724690 27 C 8.714760 9.636532 9.416558 8.208728 7.112209 28 C 10.091572 11.018910 10.782804 9.556906 8.479015 29 C 10.813139 11.837648 11.731464 10.566286 9.411063 30 C 10.258686 11.376411 11.430856 10.364261 9.128762 31 C 8.899620 10.035957 10.144097 9.126368 7.864617 32 H 8.766434 9.323101 9.097731 8.272301 7.647546 33 H 8.958014 10.008106 10.220343 9.410165 8.289076 34 H 5.171794 6.047536 5.879203 4.757092 3.587597 35 H 6.790306 8.055173 8.380815 7.520603 6.148999 36 H 2.920065 4.238693 5.259889 5.269721 4.275354 37 H 1.081310 2.128752 3.380928 3.860033 3.390233 38 H 2.142275 1.080356 2.148097 3.394239 3.860719 39 H 3.859341 3.394562 2.147282 1.080395 2.142604 40 H 3.382826 3.860291 3.387269 2.139816 1.079927 41 H 8.304997 9.114568 8.760869 7.496324 6.497356 42 H 11.888790 12.904945 12.773620 11.589040 10.452530 43 H 10.959360 12.127394 12.268112 11.252495 9.987160 44 H 6.678229 7.855507 8.218887 7.485647 6.241799 45 H 5.251178 6.310171 6.565312 5.828829 4.665952 46 H 6.391581 7.365484 7.231754 6.067203 4.845129 47 H 6.770455 7.910486 8.043696 7.063338 5.760779 48 H 7.795406 8.883795 8.868004 7.745986 6.474054 26 27 28 29 30 26 C 0.000000 27 C 1.390672 0.000000 28 C 2.398944 1.382765 0.000000 29 C 2.815015 2.423810 1.382612 0.000000 30 C 2.436443 2.783119 2.378407 1.387514 0.000000 31 C 1.389486 2.373351 2.712957 2.384851 1.379952 32 H 5.219355 5.217064 5.837587 6.421861 6.417065 33 H 3.299351 4.156604 4.572522 4.310215 3.475561 34 H 3.183479 3.589365 4.971590 5.853337 5.616100 35 H 2.703251 3.936450 4.873776 4.939408 4.025398 36 H 7.237575 8.269583 9.538233 9.933388 9.099091 37 H 8.289594 9.135649 10.493482 11.097971 10.420044 38 H 10.022395 10.652109 12.034798 12.820275 12.310258 39 H 8.176286 8.266906 9.568589 10.673183 10.610419 40 H 5.921067 6.188377 7.535790 8.523205 8.337602 41 H 2.139507 1.078138 2.143354 3.396542 3.861155 42 H 3.894343 3.393717 2.137986 1.079633 2.159451 43 H 3.399039 3.862473 3.373381 2.160340 1.079989 44 H 2.875975 4.168960 5.145546 5.204557 4.236091 45 H 3.446127 4.434948 5.672236 6.126217 5.453429 46 H 3.356489 3.618722 4.725510 5.487707 5.321968 47 H 3.999985 4.623008 5.535533 5.919149 5.450315 48 H 2.664996 3.048474 3.806739 4.220486 3.951939 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878387 4.148064 0.000000 34 H 4.418776 5.252818 5.157714 0.000000 35 H 2.790419 7.032571 4.431228 3.528533 0.000000 36 H 7.750753 9.266449 8.091026 5.310292 5.194013 37 H 9.043888 9.167115 9.002463 5.702637 6.803513 38 H 10.955994 10.101837 10.795947 7.067956 8.924678 39 H 9.443333 8.329883 9.800598 5.026495 8.055849 40 H 7.130402 7.186690 7.784744 2.795123 5.600073 41 H 3.357023 5.088422 4.841852 3.146000 4.416509 42 H 3.376697 7.120366 5.082418 6.901688 5.937949 43 H 2.127781 7.110617 3.742518 6.533539 4.513823 44 H 2.948597 5.147024 2.581325 3.520657 2.464802 45 H 4.132171 4.646125 3.732583 2.361678 3.245304 46 H 4.347512 7.416312 6.336799 2.607410 3.053049 47 H 4.501467 8.586293 6.694012 3.903109 2.518050 48 H 3.199116 7.636042 5.733060 3.698545 2.478221 36 37 38 39 40 36 H 0.000000 37 H 2.297331 0.000000 38 H 4.700380 2.456137 0.000000 39 H 6.281200 4.940363 4.283844 0.000000 40 H 4.740923 4.280260 4.940618 2.472525 0.000000 41 H 8.198242 8.838781 10.154536 7.450095 5.522657 42 H 10.988222 12.176731 13.892078 11.657930 9.545038 43 H 9.585795 11.034426 13.026498 11.553234 9.242407 44 H 5.546325 6.652955 8.645683 8.045829 5.849756 45 H 4.817965 5.402014 7.141926 6.379230 4.346104 46 H 5.810420 6.835929 8.392350 6.285401 3.953755 47 H 5.427268 6.972866 8.846401 7.466179 5.083310 48 H 6.716996 8.086076 9.876379 7.999586 5.623432 41 42 43 44 45 41 H 0.000000 42 H 4.275482 0.000000 43 H 4.940538 2.521890 0.000000 44 H 4.625710 6.213784 4.689153 0.000000 45 H 4.473058 7.183224 6.118121 1.769829 0.000000 46 H 3.387694 6.440888 6.184004 4.647786 4.310836 47 H 4.740003 6.824292 6.074681 4.784555 4.893252 48 H 3.332857 5.111127 4.706339 4.428262 4.766204 46 47 48 46 H 0.000000 47 H 1.771230 0.000000 48 H 1.766845 1.768471 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395195 0.0704331 0.0655750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116117713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718090958 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000146 0.000040 -0.000042 Rot= 1.000000 -0.000001 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006562 0.000001200 0.000000583 2 9 -0.000001843 -0.000001730 0.000001791 3 9 0.000001920 0.000001449 0.000001013 4 8 0.000002612 0.000000928 0.000000035 5 7 -0.000000443 0.000003475 0.000003106 6 7 -0.000000893 -0.000001049 0.000004108 7 7 -0.000003224 0.000003639 0.000002745 8 7 -0.000008048 0.000001576 -0.000005086 9 7 -0.000002676 0.000001903 -0.000000957 10 6 -0.000000909 0.000000583 -0.000002931 11 6 0.000002026 0.000002590 -0.000001402 12 6 -0.000002036 -0.000001929 -0.000000665 13 6 -0.000004588 -0.000004551 -0.000000061 14 6 0.000000516 0.000005271 -0.000000964 15 6 0.000002436 -0.000002397 0.000000070 16 6 0.000013031 -0.000011950 0.000003818 17 6 -0.000001208 -0.000006383 0.000005694 18 6 0.000000788 0.000007145 -0.000011736 19 6 0.000000400 -0.000002050 0.000002221 20 6 -0.000007132 -0.000000437 0.000006513 21 6 -0.000001380 -0.000000212 0.000002469 22 6 -0.000004421 0.000002362 -0.000001005 23 6 0.000000766 0.000000213 0.000002684 24 6 0.000003178 -0.000001094 0.000001068 25 6 0.000002121 -0.000001742 -0.000006382 26 6 0.000003352 0.000002314 0.000000281 27 6 -0.000003241 0.000001768 0.000002239 28 6 0.000005619 0.000000186 0.000000846 29 6 0.000001678 -0.000000065 -0.000002885 30 6 0.000000445 0.000002423 -0.000000716 31 6 0.000005800 -0.000003338 0.000004231 32 1 -0.000003027 0.000001824 0.000003632 33 1 -0.000000398 -0.000001466 0.000001501 34 1 -0.000001470 0.000003350 -0.000001512 35 1 0.000001770 -0.000001435 -0.000001604 36 1 -0.000000197 -0.000001452 -0.000003066 37 1 -0.000000191 -0.000002483 -0.000002801 38 1 -0.000002056 -0.000001727 -0.000002325 39 1 0.000000334 0.000000762 0.000000788 40 1 -0.000000135 0.000000101 0.000002238 41 1 0.000000213 0.000002274 -0.000000303 42 1 0.000002611 0.000000791 0.000000919 43 1 0.000001087 -0.000000211 -0.000000423 44 1 0.000000465 -0.000000759 0.000000292 45 1 -0.000001130 0.000001212 -0.000003628 46 1 -0.000001480 0.000000803 -0.000002324 47 1 0.000003812 -0.000000490 -0.000002930 48 1 0.000001710 -0.000001194 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013031 RMS 0.000003195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010628 RMS 0.000001715 Search for a local minimum. Step number 213 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= 1.91D-09 DEPred=-1.28D-11 R=-1.50D+02 Trust test=-1.50D+02 RLast= 3.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00081 0.00118 0.00275 0.00397 Eigenvalues --- 0.00554 0.00731 0.00887 0.01136 0.01290 Eigenvalues --- 0.01420 0.01556 0.01779 0.01811 0.01822 Eigenvalues --- 0.01973 0.02022 0.02078 0.02125 0.02146 Eigenvalues --- 0.02170 0.02198 0.02229 0.02248 0.02267 Eigenvalues --- 0.02329 0.02350 0.02374 0.02547 0.02805 Eigenvalues --- 0.02841 0.03203 0.03584 0.03798 0.04225 Eigenvalues --- 0.04515 0.04616 0.04751 0.05068 0.05315 Eigenvalues --- 0.05448 0.05578 0.05659 0.06259 0.06780 Eigenvalues --- 0.07742 0.08365 0.08453 0.08633 0.10532 Eigenvalues --- 0.10908 0.12304 0.12835 0.13253 0.13757 Eigenvalues --- 0.14154 0.14270 0.14885 0.14977 0.15126 Eigenvalues --- 0.15342 0.15615 0.15839 0.15878 0.16172 Eigenvalues --- 0.17229 0.18139 0.18735 0.19242 0.19577 Eigenvalues --- 0.20391 0.20930 0.20958 0.21226 0.21769 Eigenvalues --- 0.22053 0.22561 0.22653 0.23191 0.23810 Eigenvalues --- 0.24405 0.24464 0.24807 0.25614 0.26199 Eigenvalues --- 0.27169 0.27757 0.28988 0.29470 0.30459 Eigenvalues --- 0.32522 0.32555 0.33632 0.34090 0.35391 Eigenvalues --- 0.35988 0.36828 0.37503 0.38737 0.40973 Eigenvalues --- 0.41951 0.42288 0.42393 0.43314 0.43774 Eigenvalues --- 0.44600 0.45434 0.45572 0.45922 0.46446 Eigenvalues --- 0.46683 0.47126 0.47863 0.48147 0.48927 Eigenvalues --- 0.48997 0.49498 0.50108 0.50356 0.51045 Eigenvalues --- 0.52380 0.53560 0.54626 0.55258 0.56241 Eigenvalues --- 0.57058 0.58593 0.59379 0.60855 0.61685 Eigenvalues --- 0.62628 0.62984 0.63486 0.64354 0.66204 Eigenvalues --- 0.70983 0.74919 1.33617 Eigenvalue 1 is 2.56D-07 Eigenvector: D73 D74 D75 D76 D61 1 -0.40787 -0.38439 -0.32869 -0.30520 0.19484 D62 D58 D60 D59 D57 1 0.19106 0.18978 0.18851 0.18600 0.18346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.48546428D-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=T Rises=F RFO-DIIS coefs: 0.00398 0.59091 0.40511 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27784 0.00001 0.00004 0.00000 0.00004 3.27788 R2 3.23834 0.00000 0.00001 -0.00000 0.00001 3.23835 R3 2.56659 0.00000 0.00001 0.00000 0.00001 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71737 0.00000 0.00001 -0.00000 0.00001 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 -0.00000 2.48332 R13 2.45689 -0.00001 -0.00002 0.00000 -0.00002 2.45687 R14 2.60014 -0.00000 -0.00001 0.00000 -0.00001 2.60013 R15 2.18950 -0.00000 -0.00000 0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00000 -0.00000 2.03510 R17 2.03634 -0.00000 -0.00000 0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 -0.00001 0.00000 -0.00000 2.05484 R20 2.05565 -0.00000 -0.00001 -0.00000 -0.00001 2.05564 R21 2.95115 0.00000 -0.00001 0.00000 -0.00001 2.95115 R22 2.86662 -0.00000 -0.00001 0.00000 -0.00001 2.86661 R23 2.88937 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83257 0.00000 0.00001 0.00000 0.00001 2.83258 R25 2.06075 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R26 2.05592 -0.00000 -0.00001 0.00000 -0.00001 2.05591 R27 2.05753 -0.00000 -0.00001 0.00000 -0.00001 2.05753 R28 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00001 -0.00000 -0.00001 2.03334 R31 2.77039 0.00000 0.00001 0.00000 0.00001 2.77040 R32 2.69879 0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64012 0.00001 0.00001 0.00000 0.00001 2.64014 R35 2.61006 -0.00000 -0.00001 -0.00000 -0.00001 2.61006 R36 2.04338 -0.00000 -0.00001 -0.00000 -0.00001 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04158 -0.00000 -0.00000 -0.00000 -0.00001 2.04157 R39 2.63945 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00001 0.00000 0.00001 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04077 -0.00000 -0.00001 0.00000 -0.00001 2.04076 R43 2.62799 -0.00000 -0.00001 0.00000 -0.00001 2.62798 R44 2.62575 -0.00001 -0.00001 0.00000 -0.00001 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61305 R46 2.03739 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62202 0.00000 0.00001 0.00000 0.00001 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60773 0.00000 0.00001 0.00000 0.00001 2.60774 R51 2.04088 -0.00000 -0.00000 0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00001 0.00000 -0.00001 1.56068 A2 1.86476 -0.00001 -0.00002 -0.00000 -0.00002 1.86474 A3 1.91596 -0.00000 -0.00000 0.00000 -0.00000 1.91596 A4 2.11967 0.00000 -0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 0.00000 -0.00000 1.78092 A7 1.78369 -0.00000 -0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 -0.00000 0.00000 2.01601 A10 2.11952 -0.00000 -0.00001 0.00000 -0.00001 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 0.00000 1.92816 A13 2.13675 -0.00000 -0.00001 0.00000 -0.00001 2.13674 A14 2.21823 0.00000 0.00001 -0.00000 0.00001 2.21824 A15 1.97403 0.00000 0.00002 0.00000 0.00002 1.97405 A16 1.88672 -0.00000 -0.00001 0.00000 -0.00001 1.88671 A17 1.87852 -0.00000 -0.00001 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Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-1.912454D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904993 8.064268 6.675683 2 9 0 -1.752090 11.004194 3.035847 3 9 0 2.296321 9.258790 -0.100029 4 8 0 1.182300 8.323112 4.443770 5 7 0 1.088866 11.261555 5.002159 6 7 0 2.345375 11.047037 5.440349 7 7 0 2.230172 12.965979 4.247763 8 7 0 -0.469175 7.321267 6.504810 9 7 0 3.560767 4.031848 12.060176 10 6 0 2.985814 12.095772 4.963106 11 6 0 1.043362 12.403349 4.290508 12 6 0 0.041203 10.303148 5.229382 13 6 0 0.060702 9.131446 4.219259 14 6 0 -1.251239 8.299384 4.378403 15 6 0 -1.236358 7.070973 3.468124 16 6 0 -1.416646 7.872528 5.805723 17 6 0 -2.172760 7.350939 8.051047 18 6 0 -0.872583 7.022501 7.785898 19 6 0 2.813045 4.542561 11.337324 20 6 0 0.073907 6.393683 8.712180 21 6 0 -0.174353 6.353325 10.086974 22 6 0 0.717547 5.746435 10.949451 23 6 0 1.888252 5.170103 10.448211 24 6 0 2.150191 5.213575 9.076940 25 6 0 1.249499 5.820095 8.221395 26 6 0 0.169081 9.642184 2.794994 27 6 0 1.207096 9.217002 1.972982 28 6 0 1.289291 9.684019 0.674069 29 6 0 0.369478 10.570369 0.144969 30 6 0 -0.666696 11.007038 0.957906 31 6 0 -0.744669 10.537901 2.253324 32 1 0 4.037231 12.242235 5.144335 33 1 0 0.133754 12.770102 3.844093 34 1 0 1.064420 7.914946 5.314801 35 1 0 -2.087819 8.945202 4.109633 36 1 0 -2.732569 7.191872 8.956077 37 1 0 -1.064047 6.817183 10.490094 38 1 0 0.522166 5.721148 12.011690 39 1 0 3.056743 4.769666 8.691762 40 1 0 1.444439 5.849684 7.159623 41 1 0 1.945721 8.532849 2.358657 42 1 0 0.472462 10.911529 -0.874154 43 1 0 -1.409211 11.707124 0.604455 44 1 0 -0.910999 10.826167 5.183059 45 1 0 0.174130 9.901060 6.231359 46 1 0 -0.369846 6.454996 3.699081 47 1 0 -2.138613 6.477992 3.608784 48 1 0 -1.178029 7.372878 2.423918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818792 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664161 4.216764 4.771021 0.000000 5 N 5.382772 3.464629 5.612605 2.992486 0.000000 6 N 6.163548 4.751073 5.822030 3.125009 1.347904 7 N 7.502765 4.601712 5.714099 4.763682 2.185579 8 N 2.552343 5.219533 7.417941 2.824703 4.495700 9 N 9.330554 12.580882 13.296253 9.059895 10.401662 10 C 7.340814 5.230068 5.844588 4.213708 2.072644 11 C 6.332944 3.368436 5.543914 4.085477 1.346184 12 C 3.972964 2.918726 5.880380 2.416575 1.437975 13 C 3.996027 2.862493 4.865229 1.400640 2.491469 14 C 2.840366 3.060933 5.793271 2.434532 3.826176 15 C 3.749588 3.990372 5.477050 2.893033 5.031988 16 C 1.734580 4.194291 7.112367 2.968580 4.290549 17 C 1.713660 6.218960 9.489605 5.021354 5.935220 18 C 2.539399 6.260224 8.788105 4.133274 5.437468 19 C 8.174917 11.467680 12.382361 8.029507 9.394253 20 C 3.976433 7.537363 9.529060 4.813580 6.204076 21 C 4.692614 8.592918 10.877545 6.129137 7.179261 22 C 6.063022 9.816734 11.701289 7.012784 8.119403 23 C 6.751544 10.110977 11.320302 6.818588 8.210011 24 C 6.280715 9.233303 10.030049 5.663241 7.369418 25 C 4.968435 7.923026 9.064577 4.532115 6.324458 26 C 5.196104 2.367273 3.612935 2.342013 2.887897 27 C 6.352437 3.616700 2.342122 2.627631 3.656513 28 C 7.498999 4.070732 1.339461 4.009259 4.610982 29 C 7.723531 3.611985 2.343712 4.918387 4.958584 30 C 6.809026 2.344339 3.599315 4.772158 4.416193 31 C 5.508458 1.358186 4.052408 3.662861 3.382546 32 H 8.245902 6.284482 6.279735 4.899076 3.110434 33 H 6.276684 2.707047 5.706322 4.608122 2.128162 34 H 4.198873 4.761284 5.713483 0.969119 3.361270 35 H 2.833448 2.346312 6.086072 3.345493 4.031553 36 H 2.447652 7.109449 10.562904 6.080034 6.840990 37 H 4.415205 8.577311 11.375597 6.623589 7.382744 38 H 6.760813 10.660608 12.741910 8.029907 8.952696 39 H 7.103610 9.694514 9.900811 5.846875 7.722068 40 H 4.904706 7.334324 8.065374 3.682720 5.836903 41 H 6.510431 4.498883 2.587479 2.230358 3.894630 42 H 8.747236 4.499481 2.580169 5.956852 5.918913 43 H 7.236545 2.554084 4.496844 5.736533 5.077275 44 H 3.719143 2.312930 6.376095 3.345704 2.054689 45 H 3.612787 3.890826 6.708404 2.588784 2.049053 46 H 4.228106 4.800592 5.422448 2.540389 5.189302 47 H 3.536874 4.578664 6.415354 3.889748 5.936379 48 H 4.640898 3.726992 4.690211 3.248677 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789168 6.651579 0.000000 9 N 9.721737 11.942487 7.610704 0.000000 10 C 1.318245 1.356455 6.091773 10.757596 0.000000 11 C 2.203851 1.314115 5.746168 11.695602 2.078488 12 C 2.430450 3.584108 3.283111 9.918483 3.457620 13 C 3.221845 4.405798 2.963319 9.986809 4.230463 14 C 4.648974 5.823607 2.467781 10.018828 5.719009 15 C 5.703294 6.883005 3.142081 10.299129 6.731293 16 C 4.935971 6.455213 1.300119 8.868126 6.158527 17 C 6.394562 8.085756 2.300854 7.743566 7.658962 18 C 5.661602 7.580925 1.375931 6.846025 6.970901 19 C 8.792111 11.025225 6.468955 1.158634 9.884913 20 C 6.125205 8.232591 2.455165 5.380106 7.419472 21 C 7.069023 9.143595 3.722329 4.820156 8.319638 22 C 7.816419 9.966066 4.862432 3.501061 9.016399 23 C 7.734726 9.966852 5.073005 2.586768 8.902579 24 C 6.876930 9.133845 4.233120 3.505125 8.061423 25 C 6.021302 8.234994 2.855526 4.824524 7.281165 26 C 3.702402 4.172080 4.422302 11.350023 4.319120 27 C 4.082566 4.502904 5.190487 11.583483 4.515750 28 C 5.068586 4.942450 6.532407 12.913175 5.204862 29 C 5.672075 5.102357 7.190798 13.960973 5.690915 30 C 5.400600 4.801297 6.662737 13.776253 5.528816 31 C 4.468190 4.327011 5.338329 12.531554 4.866865 32 H 2.092486 2.143154 6.809884 10.745527 1.076927 33 H 3.226183 2.143895 6.093664 12.474195 3.137062 34 H 3.386237 5.292493 2.029899 8.173756 4.614624 35 H 5.083475 5.901760 3.315726 10.920564 6.032931 36 H 7.280670 8.951945 3.338923 7.695926 8.525958 37 H 7.417260 9.360890 4.060845 5.622469 8.649420 38 H 8.652843 10.755623 5.819696 3.476951 9.817735 39 H 7.105147 9.360123 4.870886 3.484915 8.220690 40 H 5.547978 7.729034 2.501251 5.639042 6.798099 41 H 3.997211 4.827243 4.948761 10.816047 4.534245 42 H 6.587801 5.791748 8.259889 14.972126 6.464749 43 H 6.157801 5.301275 7.411720 14.657562 6.202026 44 H 3.273982 3.914145 3.771811 10.651489 4.104318 45 H 2.579392 4.189951 2.672817 8.938237 3.785603 46 H 5.611709 7.032357 2.938095 9.551402 6.684053 47 H 6.658600 7.847837 3.447478 10.482967 7.723561 48 H 5.917151 6.798899 4.142320 11.246162 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531727 1.561680 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498936 2.477774 17 C 7.071911 4.645316 4.779242 3.903468 4.685980 18 C 6.696426 4.258336 4.247304 3.658529 4.333342 19 C 10.704269 8.841630 8.905061 8.891496 9.204066 20 C 7.523769 5.235921 5.261355 4.916231 5.447535 21 C 8.466678 6.264485 6.496406 6.126550 6.741813 22 C 9.421368 7.344404 7.562092 7.319312 7.844896 23 C 9.536822 7.549564 7.604737 7.516074 7.880235 24 C 8.707919 6.719769 6.581243 6.570251 6.810100 25 C 7.670306 5.523576 5.328732 5.212404 5.507973 26 C 3.259596 2.525762 1.516947 2.515473 3.006574 27 C 3.943418 3.625350 2.523350 3.559702 3.579295 28 C 4.531432 4.763604 3.792511 4.700382 4.584065 29 C 4.582514 5.102003 4.331937 5.070115 5.086044 30 C 3.997527 4.386581 3.831889 4.401463 4.703011 31 C 3.290451 3.087008 2.547868 3.127863 3.706357 32 H 3.117408 4.442469 5.132792 6.640831 7.573795 33 H 1.077581 2.830804 3.658675 4.710734 5.873553 34 H 4.603844 2.599573 1.920297 2.527234 3.068564 35 H 4.668595 2.762352 2.159362 1.090497 2.156212 36 H 7.948878 5.591252 5.831103 4.937208 5.689542 37 H 8.607048 6.406920 6.778219 6.291639 7.028667 38 H 10.224485 8.199131 8.518513 8.249808 8.826491 39 H 9.038686 7.190340 6.928541 7.044337 7.142347 40 H 7.165417 5.052549 4.618489 4.582891 4.722858 41 H 4.418945 3.873269 2.715411 3.788724 3.673367 42 H 5.406033 6.148924 5.411201 6.114229 6.043618 43 H 4.481833 5.046266 4.675635 5.087272 5.452007 44 H 2.665272 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833812 4.199325 46 H 6.142462 4.161617 2.760316 2.154088 1.087939 47 H 6.760145 4.691456 3.500070 2.167306 1.088796 48 H 5.807269 4.235994 2.801833 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752913 2.477635 3.712921 1.397101 26 C 3.835454 6.193554 5.732096 10.294081 6.750919 27 C 4.835446 7.200589 6.552167 10.588690 7.394053 28 C 6.077621 8.476370 7.895283 11.935720 8.770102 29 C 6.520179 8.906951 8.515508 12.945049 9.535679 30 C 5.821419 8.120833 7.908249 12.713394 9.053193 31 C 4.491693 6.768290 6.556201 11.450784 7.717604 32 H 7.019726 8.422454 7.637392 9.956742 7.914733 33 H 5.498907 7.237803 7.041694 11.446377 8.022504 34 H 2.529525 4.276035 3.264163 7.120495 3.851952 35 H 2.116087 4.252485 4.323020 9.779633 5.689177 36 H 3.481332 1.075997 2.203985 6.591132 2.927952 37 H 4.814707 2.731866 2.718729 4.574226 2.152967 38 H 6.848463 5.060191 4.636395 2.663074 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586375 2.141196 41 H 4.860433 7.124752 6.299122 9.863626 6.960386 42 H 7.577930 9.966655 9.588023 13.970049 10.605073 43 H 6.461996 8.660894 8.591088 13.577661 9.806503 44 H 3.060617 4.679167 4.609134 9.551292 5.750795 45 H 2.612792 3.914368 3.434866 7.858006 4.297233 46 H 2.746476 4.795082 4.156547 8.492995 5.033074 47 H 2.700465 4.527351 4.398592 9.380573 5.563003 48 H 3.426835 5.714416 5.382090 10.167997 6.486016 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006717 9.053886 9.029218 7.937268 6.724693 27 C 8.714695 9.636466 9.416520 8.208720 7.112203 28 C 10.091509 11.018844 10.782766 9.556896 8.479011 29 C 10.813079 11.837581 11.731425 10.566281 9.411068 30 C 10.258622 11.376337 11.430812 10.364256 9.128771 31 C 8.899551 10.035877 10.144046 9.126357 7.864621 32 H 8.766207 9.322826 9.097486 8.272144 7.647459 33 H 8.957875 10.007938 10.220206 9.410091 8.289045 34 H 5.171736 6.047482 5.879179 4.757099 3.587610 35 H 6.790271 8.055140 8.380816 7.520632 6.149030 36 H 2.920027 4.238647 5.259847 5.269688 4.275325 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304934 9.114508 8.760836 7.496314 6.497342 42 H 11.888731 12.904879 12.773581 11.589035 10.452536 43 H 10.959298 12.127319 12.268066 11.252491 9.987174 44 H 6.678125 7.855388 8.218801 7.485612 6.241795 45 H 5.251060 6.310040 6.565212 5.828779 4.665934 46 H 6.391692 7.365619 7.231923 6.067379 4.845276 47 H 6.770584 7.910640 8.043878 7.063521 5.760930 48 H 7.795466 8.883875 8.868121 7.746118 6.474162 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219412 5.217201 5.837716 6.421932 6.417074 33 H 3.299353 4.156638 4.572552 4.310210 3.475513 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936447 4.873789 4.939437 4.025437 36 H 7.237579 8.269566 9.538229 9.933406 9.099124 37 H 8.289499 9.135557 10.493393 11.097883 10.419951 38 H 10.022309 10.652031 12.034719 12.820192 12.310165 39 H 8.176301 8.266921 9.568602 10.673201 10.610435 40 H 5.921114 6.188409 7.535822 8.523250 8.337655 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236073 45 H 3.446106 4.434944 5.672227 6.126196 5.453392 46 H 3.356483 3.618679 4.725465 5.487678 5.321959 47 H 3.999977 4.622963 5.535493 5.919129 5.450317 48 H 2.664986 3.048435 3.806706 4.220466 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842025 0.000000 33 H 2.878349 4.148060 0.000000 34 H 4.418748 5.252818 5.157680 0.000000 35 H 2.790452 7.032586 4.431225 3.528522 0.000000 36 H 7.750777 9.266376 8.091034 5.310259 5.194024 37 H 9.043789 9.166862 9.002295 5.702552 6.803444 38 H 10.955896 10.101525 10.795752 7.067892 8.924631 39 H 9.443343 8.329759 9.800548 5.026529 8.055899 40 H 7.130451 7.186701 7.784782 2.795190 5.600135 41 H 3.357011 5.088612 4.841907 3.145995 4.416491 42 H 3.376704 7.120433 5.082408 6.901673 5.937981 43 H 2.127786 7.110597 3.742448 6.533516 4.513868 44 H 2.948577 5.147012 2.581322 3.520631 2.464787 45 H 4.132132 4.646102 3.732569 2.361640 3.245273 46 H 4.347506 7.416416 6.336813 2.607513 3.053049 47 H 4.501467 8.586354 6.694003 3.903172 2.518046 48 H 3.199105 7.636115 5.733036 3.698597 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297295 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198205 8.838692 10.154468 7.450110 5.522675 42 H 10.988244 12.176644 13.891994 11.657947 9.545082 43 H 9.585842 11.034334 13.026401 11.553251 9.242465 44 H 5.546339 6.652819 8.645541 8.045817 5.849810 45 H 4.817955 5.401870 7.141780 6.379204 4.346149 46 H 5.810461 6.836004 8.392478 6.285596 3.953908 47 H 5.427334 6.972960 8.846546 7.466376 5.083453 48 H 6.717028 8.086098 9.876449 7.999742 5.623554 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689127 0.000000 45 H 4.473070 7.183200 6.118079 1.769820 0.000000 46 H 3.387633 6.440857 6.183999 4.647813 4.310881 47 H 4.739941 6.824272 6.074689 4.784559 4.893269 48 H 3.332807 5.111110 4.706335 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114912475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716886668 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000139 -0.000037 0.000039 Rot= 1.000000 0.000001 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000398 -0.000001595 -0.000001757 2 9 0.000000125 -0.000000576 -0.000000671 3 9 0.000002455 0.000001725 0.000001060 4 8 0.000000605 0.000000417 0.000000543 5 7 -0.000001176 0.000000418 0.000000684 6 7 -0.000001046 0.000000780 0.000001467 7 7 -0.000001448 0.000000917 0.000001636 8 7 -0.000000021 -0.000000540 -0.000000452 9 7 -0.000001324 0.000000509 0.000000802 10 6 -0.000001472 0.000001466 0.000001715 11 6 -0.000000991 0.000000647 0.000000909 12 6 -0.000000829 -0.000000152 0.000000139 13 6 0.000000363 0.000000203 -0.000000171 14 6 0.000000629 -0.000000615 -0.000000831 15 6 0.000001663 -0.000000345 -0.000000973 16 6 0.000000137 -0.000000838 -0.000001006 17 6 -0.000000782 -0.000001540 -0.000001399 18 6 -0.000000303 -0.000000928 -0.000000871 19 6 -0.000001060 0.000000234 0.000000696 20 6 -0.000000624 -0.000000599 -0.000000600 21 6 -0.000001303 -0.000000946 -0.000000518 22 6 -0.000001283 -0.000000785 -0.000000206 23 6 -0.000000991 -0.000000005 0.000000174 24 6 -0.000000335 0.000000290 0.000000543 25 6 -0.000000127 -0.000000016 0.000000094 26 6 0.000000782 0.000000369 -0.000000003 27 6 0.000001368 0.000000959 0.000000590 28 6 0.000001745 0.000001144 0.000000676 29 6 0.000001749 0.000000814 0.000000331 30 6 0.000001094 0.000000202 -0.000000067 31 6 0.000000716 -0.000000055 -0.000000216 32 1 -0.000001539 0.000001691 0.000002386 33 1 -0.000001101 0.000000085 0.000000535 34 1 0.000000407 0.000000364 0.000000206 35 1 0.000000469 -0.000000875 -0.000001130 36 1 -0.000001175 -0.000001919 -0.000001649 37 1 -0.000001741 -0.000001361 -0.000000919 38 1 -0.000001976 -0.000000875 -0.000000354 39 1 0.000000069 0.000000766 0.000000778 40 1 0.000000390 0.000000275 0.000000159 41 1 0.000001506 0.000001220 0.000000766 42 1 0.000002042 0.000000995 0.000000434 43 1 0.000000939 -0.000000059 -0.000000382 44 1 -0.000000857 -0.000000506 -0.000000254 45 1 -0.000000987 -0.000000235 0.000000198 46 1 0.000001781 -0.000000043 -0.000000676 47 1 0.000001833 -0.000000844 -0.000001512 48 1 0.000002022 -0.000000239 -0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002455 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000045 Search for a local minimum. Step number 214 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 115 116 117 118 120 122 123 124 125 126 127 128 129 132 133 134 135 136 137 140 141 142 143 144 145 146 147 148 149 150 151 153 154 155 156 157 158 159 160 161 162 163 166 168 169 171 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 213 214 DE= -1.88D-09 DEPred=-1.91D-09 R= 9.84D-01 Trust test= 9.84D-01 RLast= 3.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00054 0.00113 0.00177 0.00372 Eigenvalues --- 0.00519 0.00610 0.00887 0.01023 0.01228 Eigenvalues --- 0.01358 0.01404 0.01617 0.01722 0.01802 Eigenvalues --- 0.01847 0.01920 0.02025 0.02098 0.02131 Eigenvalues --- 0.02159 0.02169 0.02202 0.02217 0.02247 Eigenvalues --- 0.02278 0.02321 0.02385 0.02402 0.02656 Eigenvalues --- 0.02703 0.02910 0.03444 0.03591 0.03913 Eigenvalues --- 0.04192 0.04327 0.04786 0.04863 0.05196 Eigenvalues --- 0.05376 0.05452 0.05642 0.05690 0.06529 Eigenvalues --- 0.07281 0.07862 0.08279 0.08927 0.10245 Eigenvalues --- 0.11176 0.11899 0.12962 0.13179 0.13533 Eigenvalues --- 0.13616 0.14015 0.14427 0.14832 0.15013 Eigenvalues --- 0.15108 0.15412 0.15788 0.15858 0.16118 Eigenvalues --- 0.16585 0.17756 0.18498 0.18970 0.19419 Eigenvalues --- 0.19980 0.20624 0.20713 0.21313 0.21549 Eigenvalues --- 0.22146 0.22268 0.22568 0.22962 0.24010 Eigenvalues --- 0.24619 0.24682 0.24822 0.25418 0.26108 Eigenvalues --- 0.27037 0.28767 0.28997 0.29544 0.30824 Eigenvalues --- 0.31877 0.32547 0.33171 0.34165 0.35509 Eigenvalues --- 0.36341 0.36706 0.37131 0.37796 0.39020 Eigenvalues --- 0.40545 0.41846 0.42237 0.42798 0.43470 Eigenvalues --- 0.44429 0.44965 0.45376 0.46003 0.46368 Eigenvalues --- 0.46681 0.46805 0.47751 0.48513 0.48667 Eigenvalues --- 0.49214 0.49760 0.50104 0.50539 0.51134 Eigenvalues --- 0.52197 0.53023 0.54630 0.55539 0.55862 Eigenvalues --- 0.58491 0.58812 0.59396 0.60955 0.61232 Eigenvalues --- 0.63033 0.63154 0.64043 0.65688 0.67942 Eigenvalues --- 0.70997 0.74693 1.33676 Eigenvalue 1 is 2.45D-06 Eigenvector: D13 D14 D16 D15 A85 1 -0.28649 -0.27236 -0.27098 -0.26973 -0.25264 D70 D12 D9 D31 D37 1 -0.18027 -0.16746 0.15252 -0.14028 -0.13915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.48610547D-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: 0.77491 0.22509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00001 0.00001 0.00000 3.27788 R2 3.23835 0.00000 -0.00000 0.00001 0.00001 3.23836 R3 2.56660 -0.00000 -0.00000 -0.00000 -0.00001 2.56659 R4 2.53121 0.00000 0.00000 0.00000 0.00001 2.53122 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 0.00000 -0.00000 0.00000 -0.00000 2.54717 R8 2.54392 0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 -0.00000 -0.00001 -0.00001 2.71737 R10 2.49112 0.00000 -0.00000 0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00001 -0.00001 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 -0.00000 0.00000 0.00000 2.92366 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00001 0.00001 2.95116 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 0.00001 0.00000 2.88938 R24 2.83258 0.00000 -0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 0.00001 0.00001 2.77041 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00001 0.00001 2.64111 R34 2.64014 -0.00000 -0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04338 R37 2.64153 -0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00001 2.04158 R39 2.63946 -0.00000 -0.00000 -0.00001 -0.00001 2.63945 R40 2.61238 -0.00000 -0.00000 -0.00001 -0.00001 2.61238 R41 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00001 -0.00001 2.62798 R44 2.62573 -0.00000 0.00000 -0.00001 -0.00001 2.62573 R45 2.61305 -0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 -0.00000 0.00001 0.00001 2.62203 R49 2.04021 -0.00000 0.00000 0.00001 0.00001 2.04022 R50 2.60774 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2.09217 A55 2.10305 -0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 -0.00001 -0.00001 2.09468 A58 2.09839 -0.00000 0.00000 0.00000 0.00001 2.09839 A59 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08815 A62 2.10172 -0.00000 -0.00000 0.00001 0.00001 2.10172 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 -0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 -0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 -0.00000 0.00001 0.00000 2.09020 A70 2.08740 0.00000 -0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 0.00000 -0.00001 -0.00000 2.10554 A72 2.07184 -0.00000 -0.00000 0.00000 0.00000 2.07184 A73 2.07433 -0.00000 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D7 -3.03070 -0.00000 0.00001 0.00001 0.00002 -3.03068 D8 0.00644 0.00000 0.00000 0.00002 0.00002 0.00646 D9 3.07642 -0.00000 -0.00000 -0.00004 -0.00004 3.07637 D10 -0.00874 0.00000 0.00000 -0.00002 -0.00002 -0.00876 D11 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 0.00000 0.00000 0.00004 0.00004 -3.07207 D13 0.07871 -0.00000 0.00000 0.00006 0.00006 0.07878 D14 -1.41113 -0.00000 0.00000 0.00008 0.00008 -1.41104 D15 2.73448 0.00000 0.00001 0.00007 0.00008 2.73456 D16 0.68389 -0.00000 0.00000 0.00008 0.00008 0.68397 D17 1.64417 -0.00000 0.00000 0.00001 0.00001 1.64418 D18 -0.49341 -0.00000 0.00001 0.00001 0.00001 -0.49340 D19 -2.54400 -0.00000 0.00000 0.00001 0.00001 -2.54398 D20 -0.00235 -0.00000 -0.00000 -0.00000 -0.00001 -0.00235 D21 3.13088 0.00000 0.00001 -0.00001 -0.00000 3.13087 D22 -0.00265 0.00000 0.00000 -0.00001 -0.00000 -0.00265 D23 -3.13572 -0.00000 -0.00001 -0.00000 -0.00001 -3.13573 D24 0.00668 -0.00000 -0.00000 0.00002 0.00001 0.00669 D25 3.13850 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0.00002 0.00623 D116 3.13925 0.00000 0.00000 0.00003 0.00003 3.13928 D117 -0.00627 0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 -0.00000 -0.00000 0.00000 -0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 -0.00001 -0.00001 -3.13917 D120 -0.00296 -0.00000 -0.00000 -0.00000 -0.00001 -0.00297 D121 3.11709 -0.00000 -0.00001 0.00001 -0.00000 3.11709 D122 0.00082 -0.00000 -0.00000 -0.00001 -0.00002 0.00080 D123 -0.01925 -0.00000 -0.00001 0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 -0.00000 -0.00002 -0.00002 -3.13554 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000546 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-1.568664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904970 8.064323 6.675732 2 9 0 -1.752051 11.004203 3.035810 3 9 0 2.296359 9.258697 -0.100007 4 8 0 1.182348 8.323187 4.443834 5 7 0 1.088834 11.261667 5.002124 6 7 0 2.345378 11.047161 5.440222 7 7 0 2.230067 12.966103 4.247632 8 7 0 -0.469147 7.321326 6.504857 9 7 0 3.560637 4.031608 12.060165 10 6 0 2.985766 12.095905 4.962929 11 6 0 1.043272 12.403450 4.290460 12 6 0 0.041215 10.303229 5.229382 13 6 0 0.060742 9.131501 4.219288 14 6 0 -1.251202 8.299437 4.378450 15 6 0 -1.236332 7.070994 3.468212 16 6 0 -1.416617 7.872599 5.805776 17 6 0 -2.172734 7.350995 8.051100 18 6 0 -0.872559 7.022553 7.785939 19 6 0 2.812979 4.542367 11.337279 20 6 0 0.073913 6.393675 8.712205 21 6 0 -0.174389 6.353208 10.086992 22 6 0 0.717488 5.746251 10.949442 23 6 0 1.888217 5.169979 10.448183 24 6 0 2.150202 5.213569 9.076929 25 6 0 1.249530 5.820145 8.221409 26 6 0 0.169121 9.642192 2.795007 27 6 0 1.207133 9.216986 1.973010 28 6 0 1.289326 9.683952 0.674077 29 6 0 0.369496 10.570259 0.144933 30 6 0 -0.666679 11.006954 0.957862 31 6 0 -0.744631 10.537882 2.253307 32 1 0 4.037196 12.242382 5.144083 33 1 0 0.133626 12.770188 3.844111 34 1 0 1.064455 7.915039 5.314868 35 1 0 -2.087789 8.945243 4.109672 36 1 0 -2.732544 7.191913 8.956129 37 1 0 -1.064105 6.817019 10.490120 38 1 0 0.522070 5.720859 12.011674 39 1 0 3.056768 4.769694 8.691744 40 1 0 1.444496 5.849822 7.159645 41 1 0 1.945759 8.532844 2.358704 42 1 0 0.472464 10.911361 -0.874213 43 1 0 -1.409210 11.707011 0.604382 44 1 0 -0.911006 10.826215 5.183060 45 1 0 0.174173 9.901168 6.231366 46 1 0 -0.369809 6.455027 3.699162 47 1 0 -2.138579 6.478008 3.608918 48 1 0 -1.178035 7.372862 2.423994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818833 0.000000 3 F 8.625021 5.410153 0.000000 4 O 4.664177 4.216761 4.771026 0.000000 5 N 5.382791 3.464579 5.612642 2.992506 0.000000 6 N 6.163600 4.750997 5.821954 3.124974 1.347904 7 N 7.502781 4.601612 5.714125 4.763704 2.185584 8 N 2.552347 5.219551 7.417928 2.824708 4.495753 9 N 9.330540 12.580967 13.296264 9.059934 10.401899 10 C 7.340853 5.229963 5.844515 4.213689 2.072641 11 C 6.332942 3.368363 5.543997 4.085512 1.346184 12 C 3.972988 2.918721 5.880400 2.416575 1.437969 13 C 3.996053 2.862490 4.865230 1.400640 2.491468 14 C 2.840375 3.060930 5.793267 2.434544 3.826166 15 C 3.749565 3.990372 5.477055 2.893068 5.032000 16 C 1.734582 4.194302 7.112365 2.968592 4.290562 17 C 1.713664 6.219007 9.489608 5.021365 5.935271 18 C 2.539396 6.260253 8.788089 4.133274 5.437533 19 C 8.174908 11.467747 12.382333 8.029517 9.394458 20 C 3.976434 7.537411 9.529044 4.813588 6.204200 21 C 4.692619 8.593017 10.877564 6.129174 7.179455 22 C 6.063023 9.816835 11.701300 7.012819 8.119624 23 C 6.751537 10.111033 11.320269 6.818590 8.210190 24 C 6.280709 9.233316 10.029983 5.663217 7.369533 25 C 4.968433 7.923029 9.064516 4.532087 6.324538 26 C 5.196127 2.367269 3.612937 2.342015 2.887895 27 C 6.352450 3.616692 2.342125 2.627635 3.656535 28 C 7.499012 4.070727 1.339464 4.009264 4.611006 29 C 7.723547 3.611985 2.343713 4.918395 4.958608 30 C 6.809042 2.344335 3.599317 4.772160 4.416193 31 C 5.508485 1.358183 4.052409 3.662858 3.382523 32 H 8.245956 6.284368 6.279600 4.899040 3.110433 33 H 6.276648 2.706997 5.706492 4.608178 2.128157 34 H 4.198878 4.761276 5.713482 0.969115 3.361298 35 H 2.833455 2.346320 6.086083 3.345507 4.031529 36 H 2.447661 7.109508 10.562910 6.080047 6.841051 37 H 4.415213 8.577443 11.375645 6.623645 7.382963 38 H 6.760821 10.660745 12.741947 8.029961 8.952964 39 H 7.103605 9.694506 9.900720 5.846837 7.722161 40 H 4.904696 7.334274 8.065274 3.682647 5.836905 41 H 6.510439 4.498876 2.587477 2.230364 3.894671 42 H 8.747249 4.499485 2.580173 5.956863 5.918950 43 H 7.236558 2.554079 4.496849 5.736535 5.077272 44 H 3.719141 2.312946 6.376135 3.345704 2.054682 45 H 3.612836 3.890836 6.708407 2.588766 2.049048 46 H 4.228102 4.800586 5.422425 2.540423 5.189329 47 H 3.536820 4.578678 6.415374 3.889772 5.936380 48 H 4.640873 3.726989 4.690241 3.248736 5.187317 6 7 8 9 10 6 N 0.000000 7 N 2.262279 0.000000 8 N 4.789243 6.651641 0.000000 9 N 9.722062 11.942835 7.610707 0.000000 10 C 1.318244 1.356457 6.091844 10.757980 0.000000 11 C 2.203849 1.314114 5.746211 11.695862 2.078480 12 C 2.430443 3.584105 3.283146 9.918626 3.457610 13 C 3.221800 4.405786 2.963333 9.986868 4.230420 14 C 4.648950 5.823584 2.467776 10.018828 5.718976 15 C 5.703278 6.883003 3.142046 10.299051 6.731272 16 C 4.935999 6.455223 1.300121 8.868126 6.158546 17 C 6.394659 8.085819 2.300860 7.743544 7.659053 18 C 5.661711 7.581009 1.375928 6.846021 6.971008 19 C 8.792399 11.025526 6.468946 1.158634 9.885248 20 C 6.125386 8.232753 2.455165 5.380097 7.419662 21 C 7.069292 9.143846 3.722341 4.820131 8.319926 22 C 7.816724 9.966365 4.862438 3.501029 9.016736 23 C 7.734982 9.967109 5.072995 2.586767 8.902869 24 C 6.877101 9.134017 4.233105 3.505148 8.061619 25 C 6.021428 8.235113 2.855512 4.824534 7.281303 26 C 3.702323 4.172050 4.422306 11.350074 4.319037 27 C 4.082488 4.502908 5.190480 11.583516 4.515676 28 C 5.068504 4.942450 6.532398 12.913205 5.204775 29 C 5.672004 5.102345 7.190794 13.961020 5.690830 30 C 5.400524 4.801249 6.662734 13.776313 5.528719 31 C 4.468104 4.326941 5.338333 12.531617 4.866760 32 H 2.092486 2.143155 6.809965 10.745982 1.076930 33 H 3.226180 2.143893 6.093685 12.474403 3.137055 34 H 3.386247 5.292532 2.029902 8.173799 4.614644 35 H 5.083443 5.901714 3.315723 10.920571 6.032883 36 H 7.280785 8.952024 3.338929 7.695888 8.526069 37 H 7.417557 9.361168 4.060865 5.622437 8.649736 38 H 8.653203 10.755983 5.819712 3.476896 9.818137 39 H 7.105285 9.360273 4.870871 3.484955 8.220856 40 H 5.548004 7.729063 2.501220 5.639065 6.798134 41 H 3.997154 4.827283 4.948751 10.816068 4.534204 42 H 6.587742 5.791755 8.259883 14.972173 6.464678 43 H 6.157733 5.301218 7.411717 14.657632 6.201933 44 H 3.273987 3.914140 3.771821 10.651613 4.104315 45 H 2.579407 4.189956 2.672871 8.938388 3.785612 46 H 5.611705 7.032374 2.938072 9.551322 6.684048 47 H 6.658581 7.847828 3.447412 10.482820 7.723537 48 H 5.917140 6.798909 4.142297 11.246101 6.789003 11 12 13 14 15 11 C 0.000000 12 C 2.509307 0.000000 13 C 3.417028 1.547132 0.000000 14 C 4.702688 2.531721 1.561686 0.000000 15 C 5.857284 3.896305 2.547981 1.528995 0.000000 16 C 5.373625 2.892312 2.506865 1.498937 2.477757 17 C 7.071946 4.645358 4.779268 3.903475 4.685948 18 C 6.696479 4.258379 4.247318 3.658521 4.333295 19 C 10.704492 8.841753 8.905097 8.891481 9.203972 20 C 7.523887 5.236003 5.261385 4.916227 5.447473 21 C 8.466871 6.264624 6.496472 6.126563 6.741749 22 C 9.421596 7.344554 7.562156 7.319319 7.844817 23 C 9.537011 7.549672 7.604765 7.516057 7.880143 24 C 8.708040 6.719826 6.581239 6.570223 6.810018 25 C 7.670385 5.523612 5.328722 5.212378 5.507905 26 C 3.259611 2.525770 1.516946 2.515473 3.006587 27 C 3.943473 3.625362 2.523348 3.559698 3.579306 28 C 4.531494 4.763622 3.792511 4.700377 4.584069 29 C 4.582571 5.102029 4.331941 5.070105 5.086032 30 C 3.997542 4.386597 3.831887 4.401447 4.702993 31 C 3.290431 3.087012 2.547865 3.127856 3.706356 32 H 3.117402 4.442460 5.132739 6.640796 7.573764 33 H 1.077581 2.830796 3.658704 4.710720 5.873576 34 H 4.603878 2.599573 1.920291 2.527234 3.068579 35 H 4.668557 2.762343 2.159374 1.090498 2.156214 36 H 7.948923 5.591303 5.831134 4.937219 5.689509 37 H 8.607266 6.407086 6.778307 6.291667 7.028610 38 H 10.224765 8.199318 8.518603 8.249828 8.826414 39 H 9.038789 7.190377 6.928521 7.044303 7.142268 40 H 7.165420 5.052519 4.618430 4.582843 4.722794 41 H 4.419022 3.873286 2.715410 3.788723 3.673380 42 H 5.406108 6.148958 5.411208 6.114217 6.043597 43 H 4.481837 5.046283 4.675634 5.087251 5.451978 44 H 2.665260 1.087376 2.178350 2.673525 4.141042 45 H 3.283879 1.087796 2.157246 2.833819 4.199337 46 H 6.142488 4.161631 2.760329 2.154097 1.087941 47 H 6.760143 4.691451 3.500084 2.167307 1.088797 48 H 5.807298 4.236015 2.801867 2.164208 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425956 0.000000 18 C 2.222525 1.366982 0.000000 19 C 7.718643 6.598840 5.687401 0.000000 20 C 3.585558 2.530009 1.466038 4.221473 0.000000 21 C 4.709616 3.022220 2.496059 3.710354 1.397616 22 C 5.960961 4.396473 3.763635 2.447618 2.416315 23 C 6.306982 5.195590 4.259279 1.428136 2.793340 24 C 5.522053 4.930384 3.751821 2.449280 2.415915 25 C 4.142004 3.752919 2.477637 3.712914 1.397101 26 C 3.835460 6.193576 5.732103 10.294106 6.750937 27 C 4.835446 7.200598 6.552160 10.588690 7.394053 28 C 6.077620 8.476380 7.895275 11.935715 8.770100 29 C 6.520177 8.906967 8.515508 12.945064 9.535689 30 C 5.821414 8.120854 7.908253 12.713426 9.053212 31 C 4.491697 6.768319 6.556212 11.450823 7.717631 32 H 7.019752 8.422568 7.637520 9.957139 7.914953 33 H 5.498887 7.237797 7.041712 11.446551 8.022582 34 H 2.529528 4.276039 3.264161 7.120511 3.851963 35 H 2.116083 4.252493 4.323015 9.779629 5.689180 36 H 3.481339 1.075998 2.203990 6.591114 2.927949 37 H 4.814726 2.731850 2.718737 4.574221 2.152972 38 H 6.848479 5.060184 4.636404 2.663065 3.397061 39 H 6.161819 5.866961 4.619034 2.666452 3.396345 40 H 3.756403 4.016537 2.671383 4.586372 2.141195 41 H 4.860433 7.124755 6.299109 9.863610 6.960376 42 H 7.577926 9.966670 9.588021 13.970063 10.605081 43 H 6.461987 8.660916 8.591094 13.577705 9.806528 44 H 3.060599 4.679184 4.609153 9.551399 5.750855 45 H 2.612821 3.914433 3.434933 7.858142 4.297339 46 H 2.746478 4.795067 4.156512 8.492894 5.033017 47 H 2.700425 4.527279 4.398504 9.380415 5.562892 48 H 3.426823 5.714388 5.382052 10.167918 6.485968 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405168 1.397839 0.000000 24 C 2.778979 2.417173 1.396737 0.000000 25 C 2.406678 2.780412 2.406067 1.382410 0.000000 26 C 8.006776 9.053942 9.029235 7.937249 6.724669 27 C 8.714731 9.636498 9.416512 8.208677 7.112160 28 C 10.091545 11.018875 10.782754 9.556848 8.478963 29 C 10.813133 11.837633 11.731432 10.566247 9.411031 30 C 10.258689 11.376404 11.430834 10.364235 9.128744 31 C 8.899623 10.035950 10.144076 9.126345 7.864603 32 H 8.766537 9.323217 9.097828 8.272378 7.647624 33 H 8.958017 10.008112 10.220349 9.410177 8.289094 34 H 5.171771 6.047516 5.879188 4.757087 3.587592 35 H 6.790294 8.055159 8.380809 7.520611 6.149010 36 H 2.920005 4.238626 5.259835 5.269691 4.275333 37 H 1.081308 2.128755 3.380933 3.860043 3.390238 38 H 2.142271 1.080357 2.148099 3.394243 3.860721 39 H 3.859354 3.394568 2.147281 1.080396 2.142609 40 H 3.382831 3.860288 3.387263 2.139816 1.079924 41 H 8.304955 9.114523 8.760813 7.496261 6.497291 42 H 11.888784 12.904930 12.773585 11.588997 10.452496 43 H 10.959374 12.127398 12.268098 11.252477 9.987152 44 H 6.678244 7.855519 8.218891 7.485653 6.241812 45 H 5.251225 6.310212 6.565337 5.828851 4.665985 46 H 6.391630 7.365537 7.231827 6.067293 4.845210 47 H 6.770454 7.910491 8.043728 7.063397 5.760828 48 H 7.795418 8.883813 8.868044 7.746047 6.474105 26 27 28 29 30 26 C 0.000000 27 C 1.390665 0.000000 28 C 2.398947 1.382765 0.000000 29 C 2.815022 2.423808 1.382613 0.000000 30 C 2.436440 2.783106 2.378408 1.387521 0.000000 31 C 1.389476 2.373334 2.712958 2.384862 1.379957 32 H 5.219306 5.217086 5.837578 6.421800 6.416944 33 H 3.299430 4.156764 4.572704 4.310365 3.475618 34 H 3.183454 3.589351 4.971576 5.853323 5.616072 35 H 2.703281 3.936456 4.873798 4.939441 4.025433 36 H 7.237607 8.269579 9.538244 9.933431 9.099155 37 H 8.289585 9.135619 10.493458 11.097969 10.420050 38 H 10.022394 10.652089 12.034779 12.820277 12.310267 39 H 8.176262 8.266859 9.568531 10.673142 10.610391 40 H 5.921040 6.188322 7.535730 8.523165 8.337577 41 H 2.139499 1.078137 2.143344 3.396534 3.861141 42 H 3.894353 3.393719 2.137990 1.079636 2.159464 43 H 3.399036 3.862463 3.373384 2.160346 1.079991 44 H 2.876001 4.168999 5.145596 5.204606 4.236114 45 H 3.446107 4.434942 5.672232 6.126214 5.453406 46 H 3.356480 3.618668 4.725444 5.487644 5.321925 47 H 3.999999 4.622984 5.535512 5.919134 5.450315 48 H 2.665021 3.048476 3.806733 4.220464 3.951917 31 32 33 34 35 31 C 0.000000 32 H 5.841899 0.000000 33 H 2.878400 4.148056 0.000000 34 H 4.418740 5.252833 5.157717 0.000000 35 H 2.790459 7.032537 4.431186 3.528522 0.000000 36 H 7.750815 9.266516 8.091033 5.310263 5.194038 37 H 9.043892 9.167221 9.002456 5.702600 6.803483 38 H 10.956002 10.101989 10.795972 7.067943 8.924666 39 H 9.443310 8.329959 9.800623 5.026509 8.055872 40 H 7.130382 7.186753 7.784768 2.795131 5.600090 41 H 3.357005 5.088528 4.842039 3.145996 4.416500 42 H 3.376712 7.120311 5.082582 6.901676 5.937982 43 H 2.127788 7.110474 3.742530 6.533510 4.513856 44 H 2.948605 5.147014 2.581293 3.520620 2.464759 45 H 4.132137 4.646118 3.732546 2.361626 3.245281 46 H 4.347492 7.416399 6.336854 2.607538 3.053056 47 H 4.501483 8.586322 6.694009 3.903172 2.518051 48 H 3.199113 7.636082 5.733090 3.698632 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297250 0.000000 38 H 4.700305 2.456144 0.000000 39 H 6.281176 4.940374 4.283847 0.000000 40 H 4.740910 4.280259 4.940616 2.472534 0.000000 41 H 8.198210 8.838737 10.154506 7.450037 5.522582 42 H 10.988267 12.176730 13.892079 11.657884 9.544994 43 H 9.585876 11.034443 13.026518 11.553214 9.242391 44 H 5.546368 6.652967 8.645712 8.045840 5.849766 45 H 4.818029 5.402064 7.141987 6.379251 4.346128 46 H 5.810441 6.835949 8.392396 6.285512 3.953849 47 H 5.427257 6.972830 8.846391 7.466264 5.083376 48 H 6.716996 8.086058 9.876391 7.999671 5.623497 41 42 43 44 45 41 H 0.000000 42 H 4.275476 0.000000 43 H 4.940526 2.521904 0.000000 44 H 4.625759 6.213839 4.689168 0.000000 45 H 4.473068 7.183225 6.118097 1.769822 0.000000 46 H 3.387626 6.440815 6.183959 4.647809 4.310900 47 H 4.739958 6.824268 6.074676 4.784533 4.893268 48 H 3.332854 5.111095 4.706302 4.428250 4.766223 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766834 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395170 0.0704327 0.0655751 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3081089175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2683063720 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000110 0.000014 -0.000013 Rot= 1.000000 -0.000000 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001286 -0.000000291 -0.000000505 2 9 -0.000001814 0.000000075 0.000001203 3 9 0.000001046 0.000002242 0.000002595 4 8 -0.000000809 0.000001117 -0.000002733 5 7 0.000001863 0.000001059 -0.000002656 6 7 -0.000000747 0.000003390 0.000001636 7 7 -0.000000581 -0.000003340 0.000003467 8 7 -0.000002475 0.000002664 -0.000001087 9 7 0.000000469 -0.000000111 -0.000000111 10 6 0.000003476 0.000002971 0.000001856 11 6 -0.000005140 0.000002362 0.000001494 12 6 -0.000003588 -0.000000273 0.000000085 13 6 -0.000003285 -0.000000492 0.000000706 14 6 0.000000323 -0.000002907 0.000000346 15 6 0.000002718 0.000000271 -0.000001823 16 6 0.000002547 -0.000002067 -0.000000718 17 6 0.000000088 -0.000002079 -0.000004956 18 6 -0.000000330 -0.000005525 0.000004932 19 6 -0.000003051 0.000000741 0.000003069 20 6 -0.000000865 0.000003086 -0.000000138 21 6 -0.000002420 -0.000001245 -0.000003912 22 6 -0.000000984 -0.000000602 0.000001398 23 6 -0.000000703 -0.000000902 0.000003344 24 6 0.000002241 -0.000002207 0.000001313 25 6 -0.000004086 0.000001855 -0.000002805 26 6 0.000001227 0.000000052 0.000002105 27 6 0.000004695 -0.000000566 -0.000001360 28 6 0.000002221 -0.000000603 -0.000000750 29 6 -0.000000250 0.000002074 0.000001499 30 6 0.000002694 0.000000526 -0.000001997 31 6 -0.000000718 0.000001337 -0.000004086 32 1 -0.000003017 0.000001504 0.000002322 33 1 -0.000001156 0.000000227 -0.000000092 34 1 0.000000399 -0.000001572 0.000003008 35 1 0.000001669 -0.000000343 -0.000002139 36 1 -0.000000773 -0.000001418 -0.000003013 37 1 -0.000000438 -0.000002046 -0.000001107 38 1 -0.000001029 -0.000000568 -0.000002423 39 1 -0.000000288 0.000001611 0.000000718 40 1 0.000000498 0.000000215 0.000000135 41 1 0.000001439 0.000001886 0.000000864 42 1 0.000001957 0.000000798 0.000002642 43 1 0.000002009 -0.000000889 0.000000192 44 1 -0.000000037 -0.000001539 -0.000000042 45 1 -0.000001717 -0.000001062 0.000000917 46 1 0.000001244 0.000001070 -0.000000070 47 1 0.000002283 -0.000000368 -0.000001844 48 1 0.000001907 -0.000000116 -0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005525 RMS 0.000002015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004688 RMS 0.000001127 Search for a local minimum. Step number 215 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 DE= 1.03D-09 DEPred=-1.57D-11 R=-6.59D+01 Trust test=-6.59D+01 RLast= 3.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00002 0.00156 0.00202 0.00234 0.00513 Eigenvalues --- 0.00535 0.00685 0.00764 0.00905 0.01025 Eigenvalues --- 0.01199 0.01387 0.01555 0.01748 0.01813 Eigenvalues --- 0.01856 0.01891 0.01995 0.02080 0.02121 Eigenvalues --- 0.02134 0.02165 0.02192 0.02220 0.02251 Eigenvalues --- 0.02297 0.02298 0.02341 0.02396 0.02568 Eigenvalues --- 0.02714 0.02805 0.03375 0.03715 0.04059 Eigenvalues --- 0.04135 0.04414 0.04588 0.04734 0.05121 Eigenvalues --- 0.05353 0.05484 0.05603 0.05715 0.06241 Eigenvalues --- 0.07491 0.07502 0.08219 0.08741 0.10720 Eigenvalues --- 0.11489 0.12019 0.12829 0.12953 0.13558 Eigenvalues --- 0.13689 0.13871 0.14050 0.14543 0.14946 Eigenvalues --- 0.15192 0.15411 0.15776 0.15843 0.16028 Eigenvalues --- 0.16221 0.17895 0.18376 0.18934 0.19446 Eigenvalues --- 0.20383 0.20552 0.20961 0.21365 0.21511 Eigenvalues --- 0.22070 0.22333 0.22427 0.23037 0.24105 Eigenvalues --- 0.24373 0.24619 0.25019 0.25723 0.25975 Eigenvalues --- 0.27175 0.27393 0.28178 0.29528 0.30303 Eigenvalues --- 0.31797 0.32054 0.32699 0.34245 0.34543 Eigenvalues --- 0.36026 0.36472 0.37120 0.37969 0.39319 Eigenvalues --- 0.40555 0.41173 0.41660 0.42360 0.42639 Eigenvalues --- 0.43533 0.44713 0.45166 0.45853 0.46064 Eigenvalues --- 0.46310 0.46920 0.47403 0.47449 0.48473 Eigenvalues --- 0.48843 0.49368 0.49623 0.50410 0.50740 Eigenvalues --- 0.51107 0.52653 0.52936 0.53977 0.55364 Eigenvalues --- 0.56266 0.58136 0.59013 0.59772 0.61131 Eigenvalues --- 0.61983 0.62968 0.63331 0.64260 0.66422 Eigenvalues --- 0.70704 0.74623 1.32163 Eigenvalue 1 is 1.57D-05 Eigenvector: D75 D73 D76 D74 D16 1 0.31046 0.31006 0.30942 0.30902 -0.19137 D105 D15 D31 D30 D14 1 0.18304 -0.17770 -0.17497 -0.15190 -0.15112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.20447041D-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=T Rises=F RFO-DIIS coefs: 0.00795 0.65631 0.33574 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00002 0.00001 -0.00000 3.27788 R2 3.23836 -0.00000 -0.00001 0.00001 -0.00001 3.23835 R3 2.56659 0.00000 0.00000 0.00000 0.00001 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00001 2.53121 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83136 0.00000 0.00001 -0.00000 0.00001 1.83137 R7 2.54717 0.00000 -0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71737 0.00000 0.00001 0.00001 0.00001 2.71738 R10 2.49112 -0.00000 -0.00000 0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 -0.00001 -0.00000 -0.00001 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00001 2.48332 R13 2.45687 -0.00000 0.00000 -0.00001 -0.00000 2.45687 R14 2.60013 0.00000 0.00001 -0.00001 0.00001 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00001 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 0.00000 2.03633 R18 2.92366 -0.00000 -0.00000 0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00001 -0.00000 2.05564 R21 2.95116 -0.00000 -0.00001 -0.00000 -0.00001 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 0.00000 2.86661 R23 2.88938 -0.00000 -0.00001 0.00000 -0.00000 2.88938 R24 2.83258 0.00000 -0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00001 -0.00001 2.05590 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77041 -0.00000 -0.00001 0.00000 -0.00001 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00001 2.64111 R34 2.64014 -0.00000 -0.00001 0.00000 -0.00000 2.64014 R35 2.61005 0.00000 0.00000 -0.00000 0.00000 2.61006 R36 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04158 -0.00000 -0.00000 -0.00000 -0.00001 2.04157 R39 2.63945 0.00000 0.00000 0.00000 0.00001 2.63946 R40 2.61238 0.00000 0.00001 0.00000 0.00001 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00001 -0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00001 -0.00000 0.00001 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00001 2.61304 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00001 0.00000 -0.00001 2.62203 R49 2.04022 -0.00000 -0.00000 -0.00000 -0.00001 2.04021 R50 2.60774 -0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04089 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00001 -0.00001 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 -0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00001 0.00000 0.00001 1.78092 A7 1.78367 0.00000 0.00001 -0.00000 0.00001 1.78369 A8 1.95956 0.00000 0.00000 0.00000 0.00001 1.95957 A9 2.01602 -0.00000 -0.00001 0.00000 -0.00001 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92817 -0.00000 -0.00001 -0.00000 -0.00001 1.92816 A13 2.13673 0.00000 0.00001 -0.00000 0.00001 2.13674 A14 2.21824 0.00000 -0.00000 0.00000 0.00000 2.21825 A15 1.97405 -0.00000 -0.00001 0.00001 -0.00001 1.97405 A16 1.88671 0.00000 0.00001 -0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A18 1.92570 -0.00000 -0.00001 0.00001 -0.00000 1.92570 A19 1.89643 -0.00000 0.00001 -0.00000 0.00000 1.89643 A20 1.90080 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92720 -0.00000 -0.00001 0.00000 -0.00001 1.92719 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90326 0.00000 0.00001 -0.00000 0.00001 1.90328 A25 1.93792 -0.00000 -0.00000 -0.00001 -0.00001 1.93791 A26 1.91249 0.00000 0.00000 0.00001 0.00001 1.91250 A27 1.93823 -0.00000 -0.00001 0.00000 -0.00001 1.93822 A28 1.91928 -0.00000 -0.00001 -0.00000 -0.00001 1.91927 A29 1.87950 0.00000 -0.00001 -0.00000 -0.00001 1.87949 A30 1.91683 0.00000 0.00002 0.00000 0.00003 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 0.00000 1.91403 A32 1.89513 0.00000 0.00000 0.00000 0.00001 1.89514 A33 1.91373 -0.00000 -0.00001 0.00001 -0.00001 1.91373 A34 1.93112 0.00000 -0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00001 -0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 -0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 0.00000 -0.00000 1.98504 A40 2.14217 -0.00000 -0.00001 -0.00000 -0.00001 2.14216 A41 2.15596 0.00000 0.00001 0.00000 0.00001 2.15597 A42 1.92916 0.00000 0.00001 -0.00000 0.00001 1.92917 A43 2.11099 -0.00000 -0.00001 0.00000 -0.00001 2.11098 A44 2.24270 -0.00000 -0.00000 0.00000 -0.00000 2.24270 A45 1.99029 -0.00000 -0.00002 0.00000 -0.00001 1.99028 A46 2.08533 0.00000 -0.00001 0.00001 0.00000 2.08533 A47 2.20751 0.00000 0.00002 -0.00001 0.00001 2.20752 A48 2.11673 0.00000 -0.00000 0.00000 0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A50 2.07507 -0.00000 -0.00000 0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00001 -0.00000 0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A53 2.07947 -0.00000 -0.00001 0.00000 -0.00001 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 -0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A57 2.09468 0.00000 0.00001 0.00000 0.00001 2.09470 A58 2.09839 0.00000 -0.00000 -0.00000 -0.00001 2.09838 A59 2.09011 -0.00000 -0.00001 -0.00000 -0.00001 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A61 2.08815 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00001 0.00000 -0.00001 2.10172 A63 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 -0.00000 0.00000 2.07833 A65 2.09773 0.00000 -0.00000 0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 -0.00000 0.00000 0.00000 2.10061 A67 2.13658 -0.00000 0.00000 -0.00001 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09020 -0.00000 -0.00001 0.00000 -0.00000 2.09019 A70 2.08740 0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10554 0.00000 0.00001 -0.00000 0.00001 2.10555 A72 2.07184 -0.00000 -0.00000 0.00000 -0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06502 0.00000 0.00001 -0.00000 0.00001 2.06503 A76 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 -0.00001 0.00000 -0.00000 2.12333 A78 2.07740 0.00000 -0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 -0.00000 -0.00000 -0.00000 2.07658 A82 2.05561 0.00000 0.00000 0.00001 0.00001 2.05562 A83 2.15071 -0.00000 -0.00000 -0.00000 -0.00000 2.15071 A84 3.14445 -0.00000 -0.00003 -0.00001 -0.00003 3.14442 A85 3.14256 -0.00000 -0.00006 -0.00001 -0.00006 3.14250 D1 -0.00063 -0.00000 -0.00001 -0.00001 -0.00002 -0.00065 D2 3.13544 0.00000 -0.00000 0.00001 0.00001 3.13545 D3 0.00627 0.00000 0.00001 0.00001 0.00002 0.00629 D4 -3.10943 -0.00000 -0.00001 0.00001 0.00000 -3.10943 D5 1.14842 0.00000 -0.00000 -0.00001 -0.00001 1.14842 D6 -0.95338 0.00000 -0.00001 -0.00001 -0.00002 -0.95340 D7 -3.03068 -0.00000 -0.00001 -0.00002 -0.00002 -3.03070 D8 0.00646 -0.00000 -0.00001 -0.00000 -0.00002 0.00644 D9 3.07637 0.00000 0.00004 0.00000 0.00004 3.07642 D10 -0.00876 0.00000 0.00002 0.00000 0.00002 -0.00873 D11 -3.14110 0.00000 -0.00000 -0.00001 -0.00001 -3.14111 D12 -3.07207 0.00000 -0.00004 -0.00001 -0.00004 -3.07211 D13 0.07878 -0.00000 -0.00006 -0.00002 -0.00008 0.07870 D14 -1.41104 -0.00000 -0.00008 0.00000 -0.00007 -1.41112 D15 2.73456 -0.00000 -0.00007 -0.00001 -0.00007 2.73449 D16 0.68397 -0.00000 -0.00007 -0.00000 -0.00008 0.68390 D17 1.64418 -0.00000 -0.00001 0.00001 0.00000 1.64419 D18 -0.49340 0.00000 -0.00000 0.00001 0.00000 -0.49339 D19 -2.54398 0.00000 -0.00001 0.00001 0.00000 -2.54398 D20 -0.00235 0.00000 0.00000 0.00001 0.00001 -0.00234 D21 3.13087 0.00000 0.00002 -0.00001 0.00000 3.13088 D22 -0.00265 0.00000 0.00001 -0.00001 0.00000 -0.00265 D23 -3.13573 0.00000 -0.00000 0.00001 0.00001 -3.13572 D24 0.00669 -0.00000 -0.00002 0.00000 -0.00002 0.00667 D25 3.13849 0.00000 0.00001 0.00001 0.00002 3.13851 D26 -0.00522 0.00000 0.00002 0.00000 0.00002 -0.00521 D27 -3.14124 -0.00000 0.00000 -0.00002 -0.00001 -3.14125 D28 0.01033 0.00000 -0.00001 0.00001 -0.00000 0.01032 D29 3.14077 0.00000 0.00003 -0.00000 0.00003 3.14079 D30 1.20659 0.00000 -0.00003 -0.00000 -0.00003 1.20655 D31 -2.96041 -0.00000 -0.00004 0.00000 -0.00003 -2.96044 D32 -0.85142 0.00000 -0.00003 0.00000 -0.00002 -0.85144 D33 -2.96090 0.00000 -0.00003 0.00000 -0.00003 -2.96093 D34 -0.84471 -0.00000 -0.00004 0.00001 -0.00003 -0.84474 D35 1.26428 0.00000 -0.00003 0.00001 -0.00002 1.26426 D36 -0.87815 -0.00000 -0.00003 -0.00000 -0.00003 -0.87818 D37 1.23804 -0.00000 -0.00004 0.00000 -0.00003 1.23801 D38 -2.93616 -0.00000 -0.00003 0.00001 -0.00002 -2.93618 D39 -0.96036 -0.00000 0.00002 -0.00002 0.00000 -0.96036 D40 1.16493 0.00000 0.00003 -0.00001 0.00002 1.16495 D41 -3.05620 0.00000 0.00003 -0.00001 0.00001 -3.05618 D42 -3.07240 -0.00000 0.00002 -0.00002 -0.00000 -3.07240 D43 -0.94711 0.00000 0.00003 -0.00002 0.00001 -0.94709 D44 1.11495 0.00000 0.00003 -0.00002 0.00001 1.11496 D45 1.08631 -0.00000 0.00001 -0.00001 -0.00000 1.08631 D46 -3.07159 0.00000 0.00003 -0.00001 0.00002 -3.07157 D47 -1.00952 0.00000 0.00002 -0.00001 0.00001 -1.00951 D48 0.06412 -0.00000 -0.00003 0.00001 -0.00002 0.06409 D49 -3.07966 -0.00000 -0.00002 0.00001 -0.00001 -3.07968 D50 2.15693 -0.00000 -0.00003 0.00001 -0.00003 2.15690 D51 -0.98685 0.00000 -0.00002 0.00000 -0.00002 -0.98687 D52 -2.02272 0.00000 -0.00002 0.00001 -0.00001 -2.02273 D53 1.11668 0.00000 -0.00001 0.00000 -0.00000 1.11668 D54 1.01114 -0.00000 0.00002 0.00000 0.00003 1.01117 D55 3.10834 -0.00000 0.00002 0.00001 0.00003 3.10837 D56 -1.07537 -0.00000 0.00003 0.00000 0.00003 -1.07534 D57 -1.11558 0.00000 0.00003 0.00000 0.00003 -1.11554 D58 0.98162 0.00000 0.00003 0.00001 0.00004 0.98165 D59 3.08109 0.00000 0.00003 0.00000 0.00003 3.08113 D60 3.08634 -0.00000 0.00001 0.00000 0.00001 3.08635 D61 -1.09965 -0.00000 0.00001 0.00000 0.00001 -1.09963 D62 0.99983 -0.00000 0.00001 -0.00000 0.00001 0.99984 D63 2.30277 -0.00000 -0.00002 -0.00001 -0.00002 2.30275 D64 -0.84489 0.00000 -0.00000 0.00001 0.00001 -0.84488 D65 -1.84242 -0.00000 -0.00003 -0.00000 -0.00003 -1.84245 D66 1.29310 -0.00000 -0.00001 0.00002 0.00001 1.29311 D67 0.25039 0.00000 -0.00001 -0.00000 -0.00001 0.25038 D68 -2.89727 0.00000 0.00001 0.00002 0.00003 -2.89725 D69 -0.01060 -0.00000 -0.00000 -0.00001 -0.00001 -0.01062 D70 -3.14012 -0.00000 -0.00004 -0.00000 -0.00005 -3.14017 D71 3.10261 0.00000 0.00001 -0.00001 0.00000 3.10262 D72 -0.02691 -0.00000 -0.00003 0.00000 -0.00003 -0.02693 D73 2.88021 -0.00000 -0.00007 0.00001 -0.00006 2.88015 D74 -0.26199 -0.00000 -0.00008 0.00001 -0.00006 -0.26205 D75 -0.27405 0.00000 -0.00002 -0.00000 -0.00002 -0.27408 D76 2.86694 0.00000 -0.00003 0.00000 -0.00003 2.86691 D77 3.13004 0.00000 0.00000 0.00000 0.00001 3.13004 D78 -0.03215 -0.00000 -0.00002 0.00000 -0.00001 -0.03217 D79 -0.01096 0.00000 0.00002 -0.00000 0.00001 -0.01094 D80 3.11004 -0.00000 -0.00000 -0.00000 -0.00001 3.11003 D81 -3.13320 -0.00000 0.00001 -0.00001 0.00000 -3.13320 D82 0.00073 0.00000 0.00001 -0.00000 0.00001 0.00074 D83 0.00780 -0.00000 -0.00000 -0.00000 -0.00001 0.00780 D84 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D85 0.00617 -0.00000 -0.00002 0.00001 -0.00002 0.00616 D86 3.13796 -0.00000 -0.00003 0.00001 -0.00002 3.13794 D87 -3.11500 0.00000 0.00000 0.00000 0.00000 -3.11500 D88 0.01678 -0.00000 -0.00001 0.00001 -0.00000 0.01678 D89 3.14087 -0.00000 -0.00000 0.00001 0.00000 3.14087 D90 0.00187 0.00000 0.00001 -0.00000 0.00001 0.00188 D91 0.00900 0.00000 0.00001 0.00000 0.00001 0.00901 D92 -3.13000 0.00000 0.00002 -0.00001 0.00001 -3.12998 D93 3.13922 0.00000 0.00002 -0.00001 0.00001 3.13923 D94 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D95 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D96 3.13902 -0.00000 -0.00001 -0.00000 -0.00002 3.13901 D97 0.00007 -0.00000 -0.00001 0.00001 -0.00000 0.00007 D98 -3.13377 -0.00000 -0.00001 0.00000 -0.00001 -3.13378 D99 3.13924 0.00000 0.00001 0.00000 0.00001 3.13925 D100 0.00539 0.00000 0.00001 -0.00000 0.00001 0.00540 D101 3.13456 0.00000 0.00001 -0.00000 0.00001 3.13456 D102 -0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01707 D103 -0.00496 -0.00000 -0.00001 0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 -0.00001 0.00000 -0.00001 3.12659 D105 0.03259 -0.00000 0.00000 -0.00001 -0.00001 0.03259 D106 -3.13459 -0.00000 -0.00003 0.00000 -0.00002 -3.13462 D107 -3.11112 -0.00000 0.00002 -0.00001 0.00000 -3.11112 D108 0.00488 -0.00000 -0.00001 -0.00000 -0.00002 0.00486 D109 -3.13947 -0.00000 -0.00000 0.00001 0.00001 -3.13946 D110 -0.00049 0.00000 0.00002 -0.00000 0.00002 -0.00047 D111 0.01226 0.00000 0.00001 0.00001 0.00001 0.01227 D112 -3.13195 0.00000 0.00003 -0.00000 0.00003 -3.13192 D113 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 0.00000 -0.00000 -0.00001 -0.00001 -0.00494 D115 0.00623 -0.00000 -0.00002 0.00001 -0.00002 0.00622 D116 3.13928 -0.00000 -0.00003 -0.00000 -0.00003 3.13926 D117 -0.00627 0.00000 0.00000 -0.00001 -0.00000 -0.00627 D118 3.12993 0.00000 -0.00000 0.00000 0.00000 3.12993 D119 -3.13917 0.00000 0.00001 -0.00000 0.00001 -3.13917 D120 -0.00297 0.00000 0.00000 0.00001 0.00001 -0.00296 D121 3.11709 -0.00000 -0.00001 0.00002 0.00000 3.11709 D122 0.00080 0.00000 0.00001 0.00001 0.00002 0.00082 D123 -0.01925 -0.00000 -0.00001 0.00001 -0.00000 -0.01925 D124 -3.13554 0.00000 0.00002 -0.00000 0.00001 -3.13553 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.030021D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904982 8.064298 6.675700 2 9 0 -1.752096 11.004176 3.035840 3 9 0 2.296338 9.258786 -0.100017 4 8 0 1.182305 8.323121 4.443782 5 7 0 1.088860 11.261572 5.002141 6 7 0 2.345372 11.047060 5.440325 7 7 0 2.230157 12.965999 4.247736 8 7 0 -0.469169 7.321284 6.504822 9 7 0 3.560747 4.031774 12.060153 10 6 0 2.985805 12.095796 4.963076 11 6 0 1.043346 12.403367 4.290491 12 6 0 0.041199 10.303164 5.229375 13 6 0 0.060705 9.131453 4.219262 14 6 0 -1.251235 8.299388 4.378410 15 6 0 -1.236355 7.070973 3.468139 16 6 0 -1.416639 7.872545 5.805736 17 6 0 -2.172749 7.350966 8.051063 18 6 0 -0.872574 7.022522 7.785911 19 6 0 2.813027 4.542507 11.337313 20 6 0 0.073912 6.393690 8.712189 21 6 0 -0.174361 6.353299 10.086981 22 6 0 0.717532 5.746390 10.949451 23 6 0 1.888242 5.170072 10.448208 24 6 0 2.150195 5.213579 9.076942 25 6 0 1.249511 5.820117 8.221403 26 6 0 0.169088 9.642181 2.794995 27 6 0 1.207109 9.217006 1.972990 28 6 0 1.289304 9.684013 0.674075 29 6 0 0.369482 10.570348 0.144965 30 6 0 -0.666697 11.007015 0.957896 31 6 0 -0.744668 10.537887 2.253319 32 1 0 4.037222 12.242262 5.144298 33 1 0 0.133736 12.770112 3.844073 34 1 0 1.064422 7.914962 5.314816 35 1 0 -2.087815 8.945206 4.109638 36 1 0 -2.732559 7.191898 8.956092 37 1 0 -1.064056 6.817148 10.490104 38 1 0 0.522140 5.721078 12.011686 39 1 0 3.056752 4.769684 8.691763 40 1 0 1.444460 5.849733 7.159635 41 1 0 1.945739 8.532864 2.358672 42 1 0 0.472465 10.911499 -0.874159 43 1 0 -1.409219 11.707090 0.604438 44 1 0 -0.911004 10.826179 5.183047 45 1 0 0.174128 9.901084 6.231354 46 1 0 -0.369843 6.454998 3.699095 47 1 0 -2.138609 6.477992 3.608803 48 1 0 -1.178029 7.372872 2.423931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818777 0.000000 3 F 8.625014 5.410157 0.000000 4 O 4.664157 4.216760 4.771022 0.000000 5 N 5.382762 3.464625 5.612591 2.992489 0.000000 6 N 6.163541 4.751066 5.822003 3.125007 1.347903 7 N 7.502755 4.601715 5.714085 4.763691 2.185580 8 N 2.552343 5.219524 7.417941 2.824699 4.495706 9 N 9.330554 12.580895 13.296245 9.059898 10.401718 10 C 7.340806 5.230065 5.844561 4.213710 2.072645 11 C 6.332932 3.368439 5.543910 4.085488 1.346184 12 C 3.972953 2.918719 5.880374 2.416577 1.437976 13 C 3.996023 2.862486 4.865228 1.400641 2.491468 14 C 2.840367 3.060921 5.793275 2.434533 3.826175 15 C 3.749594 3.990358 5.477060 2.893038 5.031988 16 C 1.734581 4.194279 7.112369 2.968576 4.290547 17 C 1.713661 6.218952 9.489606 5.021349 5.935221 18 C 2.539400 6.260217 8.788103 4.133269 5.437476 19 C 8.174918 11.467693 12.382358 8.029512 9.394306 20 C 3.976435 7.537362 9.529058 4.813578 6.204099 21 C 4.692616 8.592933 10.877552 6.129146 7.179308 22 C 6.063023 9.816752 11.701295 7.012794 8.119458 23 C 6.751545 10.110986 11.320300 6.818592 8.210056 24 C 6.280715 9.233299 10.030037 5.663235 7.369441 25 C 4.968437 7.923016 9.064564 4.532104 6.324468 26 C 5.196103 2.367273 3.612933 2.342014 2.887889 27 C 6.352441 3.616700 2.342120 2.627634 3.656500 28 C 7.499001 4.070734 1.339460 4.009260 4.610968 29 C 7.723529 3.611988 2.343711 4.918388 4.958574 30 C 6.809022 2.344343 3.599314 4.772159 4.416186 31 C 5.508452 1.358187 4.052408 3.662860 3.382538 32 H 8.245894 6.284477 6.279702 4.899075 3.110434 33 H 6.276671 2.707052 5.706321 4.608131 2.128162 34 H 4.198866 4.761276 5.713485 0.969118 3.361274 35 H 2.833449 2.346297 6.086077 3.345493 4.031548 36 H 2.447652 7.109442 10.562905 6.080030 6.840995 37 H 4.415209 8.577334 11.375611 6.623602 7.382797 38 H 6.760813 10.660633 12.741920 8.029920 8.952763 39 H 7.103610 9.694503 9.900791 5.846863 7.722080 40 H 4.904706 7.334299 8.065351 3.682693 5.836885 41 H 6.510436 4.498880 2.587477 2.230361 3.894614 42 H 8.747233 4.499484 2.580168 5.956851 5.918902 43 H 7.236536 2.554088 4.496843 5.736533 5.077271 44 H 3.719132 2.312924 6.376090 3.345706 2.054689 45 H 3.612776 3.890818 6.708397 2.588784 2.049055 46 H 4.228115 4.800578 5.422454 2.540395 5.189307 47 H 3.536884 4.578648 6.415366 3.889750 5.936378 48 H 4.640902 3.726977 4.690226 3.248684 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789175 6.651587 0.000000 9 N 9.721806 11.942559 7.610703 0.000000 10 C 1.318244 1.356454 6.091780 10.757672 0.000000 11 C 2.203850 1.314118 5.746175 11.695663 2.078490 12 C 2.430451 3.584110 3.283115 9.918522 3.457622 13 C 3.221840 4.405801 2.963319 9.986821 4.230461 14 C 4.648972 5.823609 2.467781 10.018826 5.719008 15 C 5.703293 6.883009 3.142081 10.299108 6.731294 16 C 4.935970 6.455212 1.300119 8.868124 6.158526 17 C 6.394567 8.085758 2.300854 7.743566 7.658966 18 C 5.661613 7.580933 1.375930 6.846024 6.970911 19 C 8.792178 11.025292 6.468955 1.158633 9.884985 20 C 6.125233 8.232617 2.455166 5.380105 7.419500 21 C 7.069078 9.143647 3.722334 4.820158 8.319695 22 C 7.816485 9.966131 4.862435 3.501063 9.016468 23 C 7.734782 9.966907 5.073006 2.586767 8.902638 24 C 6.876960 9.133873 4.233119 3.505120 8.061454 25 C 6.021316 8.235006 2.855524 4.824519 7.281179 26 C 3.702387 4.172078 4.422301 11.350030 4.319108 27 C 4.082542 4.502893 5.190488 11.583484 4.515728 28 C 5.068561 4.942438 6.532406 12.913173 5.204838 29 C 5.672057 5.102352 7.190795 13.960975 5.690899 30 C 5.400586 4.801295 6.662733 13.776262 5.528805 31 C 4.468177 4.327010 5.338324 12.531564 4.866856 32 H 2.092485 2.143152 6.809890 10.745612 1.076926 33 H 3.226183 2.143898 6.093668 12.474250 3.137064 34 H 3.386240 5.292502 2.029893 8.173760 4.614629 35 H 5.083470 5.901757 3.315727 10.920566 6.032926 36 H 7.280679 8.951951 3.338923 7.695926 8.525966 37 H 7.417320 9.360949 4.060852 5.622470 8.649483 38 H 8.652921 10.755702 5.819700 3.476957 9.817820 39 H 7.105165 9.360140 4.870882 3.484907 8.220709 40 H 5.547962 7.729018 2.501243 5.639036 6.798082 41 H 3.997183 4.827230 4.948764 10.816044 4.534218 42 H 6.587782 5.791741 8.259884 14.972126 6.464731 43 H 6.157791 5.301277 7.411715 14.657573 6.202020 44 H 3.273983 3.914145 3.771815 10.651530 4.104319 45 H 2.579396 4.189952 2.672823 8.938282 3.785606 46 H 5.611712 7.032365 2.938098 9.551379 6.684058 47 H 6.658599 7.847840 3.447477 10.482936 7.723561 48 H 5.917148 6.798903 4.142320 11.246142 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509314 0.000000 13 C 3.417028 1.547131 0.000000 14 C 4.702709 2.531727 1.561680 0.000000 15 C 5.857279 3.896300 2.547965 1.528993 0.000000 16 C 5.373624 2.892299 2.506849 1.498937 2.477777 17 C 7.071911 4.645316 4.779241 3.903469 4.685982 18 C 6.696432 4.258341 4.247303 3.658529 4.333341 19 C 10.704326 8.841669 8.905074 8.891497 9.204050 20 C 7.523791 5.235938 5.261360 4.916233 5.447529 21 C 8.466724 6.264521 6.496423 6.126557 6.741806 22 C 9.421424 7.344445 7.562110 7.319318 7.844885 23 C 9.536869 7.549597 7.604748 7.516075 7.880222 24 C 8.707943 6.719785 6.581243 6.570247 6.810089 25 C 7.670316 5.523582 5.328727 5.212400 5.507966 26 C 3.259598 2.525759 1.516947 2.515475 3.006577 27 C 3.943415 3.625345 2.523351 3.559709 3.579308 28 C 4.531429 4.763598 3.792510 4.700385 4.584073 29 C 4.582514 5.101998 4.331935 5.070112 5.086042 30 C 3.997528 4.386577 3.831887 4.401459 4.703005 31 C 3.290452 3.087003 2.547865 3.127859 3.706351 32 H 3.117408 4.442470 5.132788 6.640829 7.573793 33 H 1.077581 2.830805 3.658680 4.710735 5.873556 34 H 4.603853 2.599575 1.920296 2.527233 3.068568 35 H 4.668592 2.762347 2.159362 1.090498 2.156213 36 H 7.948880 5.591255 5.831102 4.937209 5.689541 37 H 8.607101 6.406962 6.778241 6.291651 7.028663 38 H 10.224553 8.199180 8.518535 8.249815 8.826478 39 H 9.038701 7.190347 6.928534 7.044329 7.142335 40 H 7.165402 5.052533 4.618468 4.582880 4.722853 41 H 4.418940 3.873263 2.715411 3.788733 3.673386 42 H 5.406033 6.148918 5.411198 6.114226 6.043614 43 H 4.481837 5.046262 4.675632 5.087264 5.451995 44 H 2.665269 1.087374 2.178347 2.673550 4.141054 45 H 3.283886 1.087796 2.157246 2.833812 4.199327 46 H 6.142471 4.161621 2.760318 2.154088 1.087938 47 H 6.760148 4.691455 3.500071 2.167305 1.088795 48 H 5.807274 4.235994 2.801836 2.164204 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366981 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585558 2.530010 1.466034 4.221481 0.000000 21 C 4.709609 3.022227 2.496053 3.710362 1.397613 22 C 5.960958 4.396480 3.763632 2.447626 2.416316 23 C 6.306992 5.195599 4.259284 1.428136 2.793348 24 C 5.522064 4.930385 3.751822 2.449278 2.415918 25 C 4.142012 3.752916 2.477635 3.712919 1.397101 26 C 3.835454 6.193555 5.732096 10.294090 6.750922 27 C 4.835450 7.200592 6.552167 10.588695 7.394055 28 C 6.077622 8.476372 7.895281 11.935722 8.770102 29 C 6.520176 8.906949 8.515505 12.945054 9.535679 30 C 5.821415 8.120832 7.908247 12.713404 9.053195 31 C 4.491688 6.768287 6.556198 11.450796 7.717606 32 H 7.019724 8.422457 7.637401 9.956822 7.914762 33 H 5.498904 7.237802 7.041700 11.446429 8.022523 34 H 2.529519 4.276028 3.264156 7.120502 3.851950 35 H 2.116088 4.252487 4.323021 9.779637 5.689181 36 H 3.481331 1.075996 2.203987 6.591132 2.927953 37 H 4.814715 2.731864 2.718732 4.574225 2.152967 38 H 6.848466 5.060187 4.636395 2.663076 3.397057 39 H 6.161828 5.866958 4.619031 2.666449 3.396343 40 H 3.756421 4.016534 2.671385 4.586372 2.141195 41 H 4.860438 7.124756 6.299123 9.863627 6.960387 42 H 7.577926 9.966652 9.588019 13.970052 10.605071 43 H 6.461988 8.660890 8.591084 13.577674 9.806504 44 H 3.060615 4.679169 4.609142 9.551331 5.750814 45 H 2.612788 3.914368 3.434873 7.858050 4.297255 46 H 2.746481 4.795086 4.156548 8.492977 5.033070 47 H 2.700469 4.527353 4.398589 9.380547 5.562994 48 H 3.426837 5.714417 5.382089 10.167983 6.486012 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406673 2.780411 2.406075 1.382414 0.000000 26 C 8.006732 9.053901 9.029226 7.937264 6.724686 27 C 8.714707 9.636478 9.416525 8.208713 7.112195 28 C 10.091519 11.018854 10.782767 9.556887 8.479000 29 C 10.813091 11.837593 11.731429 10.566273 9.411057 30 C 10.258638 11.376354 11.430820 10.364251 9.128762 31 C 8.899566 10.035894 10.144055 9.126353 7.864613 32 H 8.766266 9.322901 9.097551 8.272178 7.647473 33 H 8.957918 10.007990 10.220249 9.410112 8.289053 34 H 5.171743 6.047490 5.879185 4.757096 3.587601 35 H 6.790281 8.055149 8.380819 7.520630 6.149027 36 H 2.920024 4.238643 5.259847 5.269691 4.275329 37 H 1.081306 2.128750 3.380929 3.860035 3.390232 38 H 2.142267 1.080353 2.148093 3.394236 3.860715 39 H 3.859347 3.394564 2.147284 1.080394 2.142608 40 H 3.382826 3.860286 3.387270 2.139818 1.079923 41 H 8.304943 9.114516 8.760837 7.496307 6.497334 42 H 11.888741 12.904889 12.773583 11.589025 10.452523 43 H 10.959314 12.127337 12.268075 11.252486 9.987164 44 H 6.678163 7.855431 8.218834 7.485629 6.241802 45 H 5.251103 6.310087 6.565251 5.828801 4.665944 46 H 6.391685 7.365607 7.231909 6.067368 4.845271 47 H 6.770569 7.910618 8.043857 7.063507 5.760923 48 H 7.795461 8.883866 8.868110 7.746107 6.474155 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382763 0.000000 29 C 2.815015 2.423805 1.382613 0.000000 30 C 2.436440 2.783110 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379957 32 H 5.219397 5.217174 5.837687 6.421911 6.417059 33 H 3.299358 4.156638 4.572552 4.310213 3.475517 34 H 3.183459 3.589357 4.971579 5.853322 5.616077 35 H 2.703271 3.936454 4.873794 4.939436 4.025433 36 H 7.237580 8.269569 9.538230 9.933406 9.099123 37 H 8.289521 9.135576 10.493410 11.097903 10.419975 38 H 10.022330 10.652047 12.034734 12.820210 12.310188 39 H 8.176289 8.266907 9.568585 10.673185 10.610423 40 H 5.921091 6.188388 7.535799 8.523225 8.337632 41 H 2.139498 1.078134 2.143343 3.396531 3.861142 42 H 3.894342 3.393710 2.137984 1.079632 2.159454 43 H 3.399035 3.862464 3.373383 2.160342 1.079989 44 H 2.875976 4.168969 5.145554 5.204552 4.236070 45 H 3.446102 4.434938 5.672221 6.126190 5.453387 46 H 3.356484 3.618689 4.725469 5.487672 5.321951 47 H 3.999980 4.622977 5.535503 5.919128 5.450311 48 H 2.664991 3.048453 3.806718 4.220466 3.951926 31 32 33 34 35 31 C 0.000000 32 H 5.842013 0.000000 33 H 2.878353 4.148061 0.000000 34 H 4.418745 5.252822 5.157687 0.000000 35 H 2.790448 7.032579 4.431221 3.528520 0.000000 36 H 7.750775 9.266384 8.091035 5.310252 5.194025 37 H 9.043812 9.166926 9.002345 5.702562 6.803459 38 H 10.955920 10.101616 10.795815 7.067903 8.924642 39 H 9.443332 8.329781 9.800559 5.026522 8.055894 40 H 7.130428 7.186683 7.784766 2.795166 5.600125 41 H 3.357009 5.088580 4.841904 3.145999 4.416499 42 H 3.376703 7.120411 5.082411 6.901672 5.937978 43 H 2.127786 7.110588 3.742454 6.533513 4.513859 44 H 2.948573 5.147011 2.581319 3.520632 2.464782 45 H 4.132126 4.646105 3.732567 2.361640 3.245269 46 H 4.347499 7.416418 6.336819 2.607522 3.053049 47 H 4.501462 8.586352 6.694003 3.903175 2.518047 48 H 3.199099 7.636111 5.733038 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297288 0.000000 38 H 4.700323 2.456135 0.000000 39 H 6.281172 4.940365 4.283842 0.000000 40 H 4.740902 4.280253 4.940610 2.472531 0.000000 41 H 8.198208 8.838707 10.154480 7.450095 5.522655 42 H 10.988242 12.176662 13.892010 11.657929 9.545056 43 H 9.585839 11.034358 13.026427 11.553239 9.242441 44 H 5.546344 6.652865 8.645592 8.045825 5.849796 45 H 4.817958 5.401918 7.141835 6.379216 4.346135 46 H 5.810462 6.835999 8.392463 6.285584 3.953907 47 H 5.427332 6.972947 8.846521 7.466362 5.083453 48 H 6.717026 8.086097 9.876439 7.999730 5.623548 41 42 43 44 45 41 H 0.000000 42 H 4.275469 0.000000 43 H 4.940525 2.521895 0.000000 44 H 4.625728 6.213776 4.689124 0.000000 45 H 4.473063 7.183193 6.118074 1.769819 0.000000 46 H 3.387652 6.440850 6.183986 4.647816 4.310888 47 H 4.739961 6.824270 6.074676 4.784557 4.893270 48 H 3.332832 5.111108 4.706320 4.428245 4.766200 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766833 1.768458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395159 0.0704337 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114920456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716894458 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000068 -0.000009 0.000008 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 -0.000002175 -0.000001644 2 9 0.000000658 -0.000000432 -0.000001770 3 9 0.000002953 0.000001714 0.000000714 4 8 0.000000042 0.000001196 0.000000263 5 7 -0.000001746 0.000001359 0.000000829 6 7 -0.000000784 -0.000000499 0.000001963 7 7 -0.000003883 0.000000592 0.000001365 8 7 0.000000375 -0.000000870 -0.000000509 9 7 -0.000000210 -0.000000385 0.000002270 10 6 -0.000002844 0.000001707 0.000001614 11 6 0.000001465 0.000000427 0.000000449 12 6 0.000000554 -0.000000099 -0.000000187 13 6 0.000000563 -0.000000042 -0.000000824 14 6 0.000000724 0.000000381 -0.000000019 15 6 0.000001138 0.000000116 -0.000000758 16 6 -0.000000500 -0.000000743 -0.000001785 17 6 0.000000249 -0.000001617 -0.000002351 18 6 -0.000001685 -0.000001157 0.000000384 19 6 -0.000001846 0.000001112 -0.000000657 20 6 -0.000000654 -0.000000376 -0.000001058 21 6 -0.000001180 -0.000000643 -0.000001177 22 6 -0.000001148 -0.000000792 -0.000000203 23 6 -0.000001110 -0.000000089 0.000000529 24 6 -0.000000301 0.000000261 0.000000616 25 6 -0.000001069 0.000000436 0.000000487 26 6 -0.000000003 0.000000574 0.000000526 27 6 0.000000983 0.000000712 0.000001592 28 6 0.000001635 0.000001038 -0.000000111 29 6 0.000001410 0.000001431 0.000000618 30 6 0.000000481 -0.000000050 0.000001137 31 6 0.000000447 0.000000167 -0.000000844 32 1 -0.000000569 0.000001779 0.000002544 33 1 -0.000000980 0.000000353 0.000000883 34 1 0.000000539 0.000000031 0.000000490 35 1 0.000000720 -0.000001325 -0.000001069 36 1 -0.000001181 -0.000001704 -0.000001336 37 1 -0.000002197 -0.000001347 -0.000000796 38 1 -0.000002030 -0.000000965 0.000000245 39 1 0.000000635 0.000000417 0.000000506 40 1 0.000000660 0.000000147 -0.000000648 41 1 0.000002350 0.000000353 0.000001122 42 1 0.000002056 0.000001216 -0.000000290 43 1 0.000000999 0.000000102 -0.000000571 44 1 -0.000001108 -0.000000555 -0.000000310 45 1 -0.000000905 -0.000000230 0.000000862 46 1 0.000002591 -0.000000482 -0.000000332 47 1 0.000001579 -0.000000997 -0.000001441 48 1 0.000002055 -0.000000046 -0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003883 RMS 0.000001173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002597 RMS 0.000000400 Search for a local minimum. Step number 216 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 DE= -9.73D-10 DEPred=-1.03D-09 R= 9.44D-01 Trust test= 9.44D-01 RLast= 2.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00003 0.00187 0.00241 0.00373 0.00571 Eigenvalues --- 0.00625 0.00761 0.00915 0.00966 0.01280 Eigenvalues --- 0.01398 0.01529 0.01640 0.01825 0.01887 Eigenvalues --- 0.01920 0.01957 0.02049 0.02097 0.02135 Eigenvalues --- 0.02168 0.02174 0.02221 0.02248 0.02287 Eigenvalues --- 0.02302 0.02342 0.02396 0.02426 0.02496 Eigenvalues --- 0.02817 0.02966 0.03473 0.03702 0.04087 Eigenvalues --- 0.04313 0.04578 0.04846 0.04918 0.05139 Eigenvalues --- 0.05328 0.05595 0.05658 0.05893 0.06527 Eigenvalues --- 0.07220 0.07713 0.08436 0.08632 0.10790 Eigenvalues --- 0.11944 0.12257 0.12761 0.13244 0.13417 Eigenvalues --- 0.13747 0.14002 0.14495 0.14843 0.14970 Eigenvalues --- 0.15257 0.15386 0.15785 0.15898 0.16046 Eigenvalues --- 0.16528 0.17640 0.18840 0.19187 0.19969 Eigenvalues --- 0.20590 0.20642 0.21186 0.21491 0.21897 Eigenvalues --- 0.22091 0.22354 0.22587 0.22847 0.23848 Eigenvalues --- 0.24387 0.24597 0.25256 0.25669 0.26227 Eigenvalues --- 0.27709 0.27787 0.29162 0.29516 0.31125 Eigenvalues --- 0.31956 0.32321 0.33814 0.34352 0.35539 Eigenvalues --- 0.36138 0.36441 0.37330 0.39207 0.39914 Eigenvalues --- 0.41259 0.41910 0.42088 0.42548 0.42978 Eigenvalues --- 0.44195 0.44646 0.44718 0.45925 0.46331 Eigenvalues --- 0.46735 0.46973 0.47206 0.47647 0.48260 Eigenvalues --- 0.49217 0.49296 0.49857 0.50251 0.50971 Eigenvalues --- 0.51736 0.52896 0.53135 0.54228 0.55454 Eigenvalues --- 0.56095 0.58338 0.58984 0.60264 0.61176 Eigenvalues --- 0.62482 0.62843 0.63293 0.64251 0.66569 Eigenvalues --- 0.70740 0.74638 1.33571 Eigenvalue 1 is 3.15D-05 Eigenvector: D16 D19 D105 D15 D18 1 -0.24162 -0.23710 0.22497 -0.21393 -0.20941 D14 D31 D17 D76 D61 1 -0.20156 -0.19711 -0.19703 0.15951 0.15887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.04397374D-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= 1.00000000D-04 Quartic linear search produced a step of -0.07508. Iteration 1 RMS(Cart)= 0.00019339 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00003 0.00003 3.27792 R2 3.23835 -0.00000 0.00000 0.00002 0.00002 3.23837 R3 2.56660 -0.00000 -0.00000 0.00001 0.00001 2.56661 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 -0.00000 0.00001 0.00001 2.64684 R6 1.83137 0.00000 -0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00001 0.00001 2.54393 R9 2.71738 -0.00000 -0.00000 0.00002 0.00001 2.71740 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00002 -0.00002 2.56331 R12 2.48332 -0.00000 -0.00000 0.00002 0.00002 2.48334 R13 2.45687 0.00000 0.00000 -0.00001 -0.00001 2.45686 R14 2.60013 0.00000 -0.00000 0.00001 0.00001 2.60014 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00001 -0.00001 2.03509 R17 2.03633 -0.00000 -0.00000 0.00002 0.00002 2.03635 R18 2.92365 0.00000 0.00000 0.00001 0.00001 2.92366 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00001 -0.00001 2.05563 R21 2.95115 -0.00000 0.00000 -0.00002 -0.00002 2.95113 R22 2.86661 0.00000 -0.00000 0.00001 0.00001 2.86663 R23 2.88938 -0.00000 0.00000 0.00001 0.00001 2.88939 R24 2.83258 -0.00000 -0.00000 0.00001 0.00001 2.83259 R25 2.06074 -0.00000 -0.00000 0.00002 0.00002 2.06076 R26 2.05590 0.00000 0.00000 0.00001 0.00001 2.05591 R27 2.05753 0.00000 0.00000 0.00001 0.00001 2.05754 R28 2.05704 0.00000 0.00000 0.00001 0.00001 2.05705 R29 2.58322 -0.00000 0.00000 -0.00001 -0.00001 2.58321 R30 2.03334 0.00000 0.00000 0.00000 0.00001 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77041 R32 2.69879 0.00000 0.00000 0.00001 0.00001 2.69880 R33 2.64111 0.00000 0.00000 0.00002 0.00002 2.64112 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64013 R35 2.61006 0.00000 -0.00000 0.00001 0.00001 2.61006 R36 2.04337 0.00000 0.00000 0.00001 0.00001 2.04339 R37 2.64153 0.00000 0.00000 0.00001 0.00001 2.64154 R38 2.04157 0.00000 0.00000 0.00001 0.00001 2.04158 R39 2.63946 0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 -0.00000 0.00001 0.00001 2.61239 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00001 -0.00001 2.04075 R43 2.62798 0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 -0.00000 0.00001 0.00001 2.62574 R45 2.61304 0.00000 0.00000 -0.00000 0.00000 2.61304 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00001 -0.00001 2.62202 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00001 0.00001 2.04089 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 -0.00000 0.00001 0.00001 1.86475 A3 1.91596 0.00000 -0.00000 0.00001 0.00001 1.91597 A4 2.11967 -0.00000 -0.00000 -0.00001 -0.00001 2.11966 A5 2.24492 -0.00000 0.00000 0.00001 0.00001 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00002 -0.00002 1.78090 A7 1.78369 -0.00000 -0.00000 -0.00001 -0.00002 1.78367 A8 1.95957 -0.00000 -0.00000 0.00002 0.00002 1.95958 A9 2.01601 0.00000 0.00000 0.00003 0.00003 2.01604 A10 2.11951 -0.00000 -0.00000 -0.00002 -0.00003 2.11949 A11 2.14763 -0.00000 -0.00000 -0.00001 -0.00001 2.14762 A12 1.92816 0.00000 0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 -0.00000 -0.00000 -0.00000 -0.00000 2.13673 A14 2.21825 -0.00000 -0.00000 0.00001 0.00001 2.21825 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 -0.00000 0.00005 0.00005 1.88676 A17 1.87851 -0.00000 -0.00000 -0.00003 -0.00003 1.87848 A18 1.92570 -0.00000 0.00000 -0.00002 -0.00002 1.92568 A19 1.89643 0.00000 -0.00000 -0.00001 -0.00001 1.89642 A20 1.90079 -0.00000 0.00000 0.00001 0.00001 1.90081 A21 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 0.00000 -0.00003 -0.00003 1.92716 A23 1.86251 -0.00000 0.00000 -0.00002 -0.00002 1.86249 A24 1.90328 0.00000 -0.00000 0.00001 0.00001 1.90329 A25 1.93791 0.00000 0.00000 0.00003 0.00004 1.93794 A26 1.91250 -0.00000 -0.00000 0.00001 0.00001 1.91250 A27 1.93822 -0.00000 0.00000 0.00001 0.00002 1.93824 A28 1.91927 0.00000 0.00000 -0.00001 -0.00001 1.91926 A29 1.87949 0.00000 0.00000 0.00002 0.00002 1.87951 A30 1.91685 -0.00000 -0.00000 0.00002 0.00002 1.91687 A31 1.91403 0.00000 -0.00000 -0.00001 -0.00001 1.91402 A32 1.89514 -0.00000 -0.00000 -0.00004 -0.00004 1.89510 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 -0.00000 0.00001 0.00001 1.90100 A37 1.89441 0.00000 -0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00002 -0.00002 1.98502 A40 2.14216 -0.00000 0.00000 -0.00002 -0.00002 2.14214 A41 2.15597 0.00000 -0.00000 0.00004 0.00004 2.15601 A42 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 -0.00000 -0.00000 1.99027 A46 2.08533 -0.00000 -0.00000 0.00002 0.00002 2.08535 A47 2.20752 0.00000 -0.00000 -0.00001 -0.00001 2.20751 A48 2.11673 -0.00000 -0.00000 -0.00001 -0.00001 2.11672 A49 2.09139 0.00000 -0.00000 0.00002 0.00002 2.09141 A50 2.07506 0.00000 0.00000 -0.00001 -0.00001 2.07505 A51 2.10858 0.00000 -0.00000 0.00001 0.00001 2.10859 A52 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 -0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09469 A58 2.09838 0.00000 0.00000 0.00001 0.00001 2.09839 A59 2.09010 -0.00000 0.00000 -0.00001 -0.00001 2.09009 A60 2.09331 -0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 -0.00000 -0.00001 -0.00001 2.08814 A62 2.10172 -0.00000 0.00000 0.00001 0.00001 2.10172 A63 2.10710 0.00000 0.00000 0.00001 0.00001 2.10710 A64 2.07833 0.00000 -0.00000 -0.00001 -0.00001 2.07832 A65 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00001 0.00002 2.13659 A68 2.04600 -0.00000 -0.00000 -0.00001 -0.00001 2.04599 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 -0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07184 A73 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 -0.00000 0.00000 0.00001 0.00001 2.13703 A75 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06502 A76 2.09480 0.00000 0.00000 -0.00000 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-0.00002 3.12991 D119 -3.13917 0.00000 -0.00000 0.00002 0.00002 -3.13914 D120 -0.00296 -0.00000 -0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 -0.00000 -0.00012 -0.00012 3.11697 D122 0.00082 0.00000 -0.00000 0.00001 0.00001 0.00083 D123 -0.01925 -0.00000 0.00000 -0.00010 -0.00010 -0.01935 D124 -3.13553 0.00000 -0.00000 0.00004 0.00003 -3.13549 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001292 0.000006 NO RMS Displacement 0.000193 0.000004 NO Predicted change in Energy=-1.242080D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064202 6.675645 2 9 0 -1.752125 11.004300 3.035812 3 9 0 2.296179 9.258817 -0.100141 4 8 0 1.182241 8.323108 4.443638 5 7 0 1.088945 11.261456 5.002268 6 7 0 2.345359 11.046871 5.440703 7 7 0 2.230506 12.965781 4.248004 8 7 0 -0.469145 7.321315 6.504783 9 7 0 3.560758 4.031955 12.060302 10 6 0 2.985935 12.095550 4.963524 11 6 0 1.043645 12.403213 4.290532 12 6 0 0.041174 10.303126 5.229370 13 6 0 0.060640 9.131466 4.219188 14 6 0 -1.251270 8.299376 4.378342 15 6 0 -1.236420 7.070989 3.468019 16 6 0 -1.416633 7.872502 5.805671 17 6 0 -2.172716 7.350942 8.051033 18 6 0 -0.872538 7.022530 7.785876 19 6 0 2.813101 4.542689 11.337402 20 6 0 0.073958 6.393733 8.712170 21 6 0 -0.174391 6.353257 10.086954 22 6 0 0.717508 5.746394 10.949456 23 6 0 1.888308 5.170204 10.448257 24 6 0 2.150336 5.213801 9.077006 25 6 0 1.249642 5.820294 8.221438 26 6 0 0.169002 9.642224 2.794921 27 6 0 1.207003 9.217046 1.972892 28 6 0 1.289150 9.684035 0.673967 29 6 0 0.369304 10.570344 0.144859 30 6 0 -0.666861 11.007007 0.957805 31 6 0 -0.744788 10.537898 2.253237 32 1 0 4.037315 12.241967 5.144982 33 1 0 0.134133 12.769997 3.843924 34 1 0 1.064430 7.914986 5.314695 35 1 0 -2.087891 8.945185 4.109638 36 1 0 -2.732522 7.191861 8.956066 37 1 0 -1.064167 6.816995 10.490048 38 1 0 0.522048 5.721013 12.011683 39 1 0 3.056959 4.770003 8.691868 40 1 0 1.444647 5.849973 7.159686 41 1 0 1.945657 8.532927 2.358568 42 1 0 0.472276 10.911493 -0.874270 43 1 0 -1.409397 11.707081 0.604363 44 1 0 -0.910999 10.826190 5.183021 45 1 0 0.174039 9.900974 6.231322 46 1 0 -0.369941 6.454963 3.698982 47 1 0 -2.138715 6.478047 3.608631 48 1 0 -1.178043 7.372926 2.423820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818888 0.000000 3 F 8.625000 5.410146 0.000000 4 O 4.664162 4.216784 4.770989 0.000000 5 N 5.382770 3.464788 5.612713 2.992434 0.000000 6 N 6.163411 4.751282 5.822414 3.125038 1.347905 7 N 7.502821 4.601974 5.714215 4.763564 2.185588 8 N 2.552343 5.219595 7.417948 2.824709 4.495543 9 N 9.330571 12.581008 13.296452 9.060073 10.401509 10 C 7.340723 5.230307 5.844956 4.213657 2.072627 11 C 6.333054 3.368622 5.543832 4.085328 1.346191 12 C 3.972961 2.918777 5.880417 2.416583 1.437984 13 C 3.996029 2.862517 4.865229 1.400646 2.491482 14 C 2.840374 3.061022 5.793249 2.434502 3.826200 15 C 3.749599 3.990450 5.477007 2.893018 5.032023 16 C 1.734599 4.194381 7.112345 2.968556 4.290500 17 C 1.713670 6.219032 9.489608 5.021368 5.935110 18 C 2.539407 6.260294 8.788118 4.133301 5.437314 19 C 8.174942 11.467785 12.382506 8.029648 9.394065 20 C 3.976441 7.537437 9.529103 4.813642 6.203894 21 C 4.692608 8.593023 10.877633 6.129255 7.179169 22 C 6.063022 9.816844 11.701406 7.012923 8.119293 23 C 6.751563 10.111072 11.320416 6.818708 8.209819 24 C 6.280742 9.233370 10.030127 5.663312 7.369137 25 C 4.968464 7.923083 9.064622 4.532152 6.324171 26 C 5.196119 2.367279 3.612931 2.342005 2.888007 27 C 6.352439 3.616699 2.342118 2.627608 3.656592 28 C 7.498992 4.070720 1.339463 4.009236 4.611131 29 C 7.723534 3.611979 2.343710 4.918378 4.958825 30 C 6.809042 2.344338 3.599309 4.772161 4.416478 31 C 5.508482 1.358191 4.052397 3.662866 3.382793 32 H 8.245747 6.284746 6.280291 4.899059 3.110410 33 H 6.276900 2.707157 5.706004 4.607929 2.128173 34 H 4.198906 4.761318 5.713452 0.969115 3.361112 35 H 2.833406 2.346444 6.086105 3.345489 4.031649 36 H 2.447661 7.109520 10.562908 6.080057 6.840887 37 H 4.415184 8.577438 11.375699 6.623729 7.382740 38 H 6.760804 10.660734 12.742051 8.030072 8.952641 39 H 7.103649 9.694572 9.900892 5.846929 7.721735 40 H 4.904744 7.334356 8.065384 3.682685 5.836534 41 H 6.510431 4.498882 2.587476 2.230324 3.894608 42 H 8.747243 4.499479 2.580162 5.956839 5.919160 43 H 7.236564 2.554076 4.496845 5.736540 5.077584 44 H 3.719212 2.312947 6.376084 3.345707 2.054727 45 H 3.612703 3.890851 6.708447 2.588811 2.049033 46 H 4.228083 4.800697 5.422465 2.540423 5.189343 47 H 3.536899 4.578705 6.415291 3.889760 5.936414 48 H 4.640933 3.727061 4.690115 3.248607 5.187320 6 7 8 9 10 6 N 0.000000 7 N 2.262286 0.000000 8 N 4.788889 6.651402 0.000000 9 N 9.721385 11.942145 7.610769 0.000000 10 C 1.318243 1.356446 6.091500 10.757148 0.000000 11 C 2.203864 1.314127 5.746053 11.695433 2.078477 12 C 2.430450 3.584129 3.283032 9.918503 3.457611 13 C 3.221927 4.405804 2.963319 9.986937 4.230505 14 C 4.648987 5.823666 2.467808 10.018933 5.719028 15 C 5.703354 6.883060 3.142182 10.299320 6.731346 16 C 4.935828 6.455187 1.300114 8.868181 6.158405 17 C 6.394272 8.085655 2.300853 7.743555 7.658701 18 C 5.661273 7.580742 1.375936 6.846048 6.970582 19 C 8.791713 11.024856 6.469011 1.158632 9.884427 20 C 6.124822 8.232332 2.455184 5.380126 7.419075 21 C 7.068719 9.143431 3.722360 4.820154 8.319322 22 C 7.816093 9.965850 4.862472 3.501051 9.016037 23 C 7.734320 9.966507 5.073052 2.586772 8.902106 24 C 6.876441 9.133394 4.233159 3.505154 8.060858 25 C 6.020813 8.234577 2.855556 4.824551 7.280629 26 C 3.702664 4.172202 4.422321 11.350172 4.319346 27 C 4.082870 4.502966 5.190501 11.583660 4.516000 28 C 5.068991 4.942645 6.532416 12.913359 5.205264 29 C 5.672551 5.102743 7.190815 13.961150 5.691445 30 C 5.401058 4.801764 6.662761 13.776413 5.529342 31 C 4.468557 4.327365 5.338354 12.531702 4.867261 32 H 2.092467 2.143137 6.809555 10.744908 1.076923 33 H 3.226203 2.143919 6.093624 12.474134 3.137062 34 H 3.386053 5.292267 2.029928 8.173910 4.614392 35 H 5.083554 5.901939 3.315721 10.920629 6.033045 36 H 7.280367 8.951851 3.338925 7.695886 8.525685 37 H 7.417048 9.360852 4.060877 5.622462 8.649216 38 H 8.652572 10.755473 5.819740 3.476929 9.817434 39 H 7.104612 9.359579 4.870929 3.484950 8.220050 40 H 5.547426 7.728531 2.501269 5.639074 6.797494 41 H 3.997402 4.827141 4.948774 10.816235 4.534341 42 H 6.588296 5.792164 8.259907 14.972305 6.465316 43 H 6.158267 5.301823 7.411745 14.657713 6.202591 44 H 3.273983 3.914225 3.771795 10.651537 4.104333 45 H 2.579299 4.189945 2.672659 8.938248 3.785529 46 H 5.611779 7.032389 2.938184 9.551600 6.684100 47 H 6.658645 7.847902 3.447646 10.483231 7.723607 48 H 5.917247 6.798961 4.142398 11.246338 6.789107 11 12 13 14 15 11 C 0.000000 12 C 2.509329 0.000000 13 C 3.416975 1.547136 0.000000 14 C 4.702747 2.531733 1.561670 0.000000 15 C 5.857289 3.896320 2.547977 1.529001 0.000000 16 C 5.373635 2.892275 2.506842 1.498944 2.477805 17 C 7.071902 4.645265 4.779245 3.903492 4.686048 18 C 6.696338 4.258275 4.247317 3.658561 4.333434 19 C 10.704073 8.841621 8.905160 8.891587 9.204244 20 C 7.523631 5.235869 5.261392 4.916277 5.447650 21 C 8.466645 6.264507 6.496488 6.126606 6.741910 22 C 9.421299 7.344427 7.562188 7.319381 7.845016 23 C 9.536638 7.549541 7.604819 7.516152 7.880395 24 C 8.707626 6.719680 6.581286 6.570323 6.810287 25 C 7.670025 5.523464 5.328752 5.212466 5.508152 26 C 3.259588 2.525800 1.516955 2.515479 3.006579 27 C 3.943324 3.625378 2.523354 3.559693 3.579284 28 C 4.531418 4.763655 3.792514 4.700362 4.584019 29 C 4.582658 5.102090 4.331951 5.070102 5.085983 30 C 3.997786 4.386687 3.831909 4.401463 4.702957 31 C 3.290664 3.087105 2.547887 3.127870 3.706325 32 H 3.117394 4.442450 5.132859 6.640850 7.573868 33 H 1.077591 2.830822 3.658570 4.710775 5.873535 34 H 4.603642 2.599527 1.920301 2.527248 3.068624 35 H 4.668748 2.762376 2.159372 1.090507 2.156221 36 H 7.948889 5.591210 5.831109 4.937231 5.689604 37 H 8.607131 6.406998 6.778322 6.291694 7.028732 38 H 10.224482 8.199193 8.518630 8.249879 8.826598 39 H 9.038312 7.190222 6.928575 7.044418 7.142565 40 H 7.165041 5.052369 4.618463 4.582949 4.723071 41 H 4.418736 3.873262 2.715409 3.788717 3.673385 42 H 5.406188 6.149014 5.411216 6.114221 6.043557 43 H 4.482171 5.046378 4.675656 5.087275 5.451953 44 H 2.665365 1.087372 2.178335 2.673590 4.141095 45 H 3.283912 1.087790 2.157240 2.833753 4.199292 46 H 6.142462 4.161665 2.760378 2.154096 1.087941 47 H 6.760177 4.691475 3.500082 2.167315 1.088802 48 H 5.807263 4.235997 2.801811 2.164215 1.088543 16 17 18 19 20 16 C 0.000000 17 C 2.425971 0.000000 18 C 2.222545 1.366978 0.000000 19 C 7.718701 6.598854 5.687431 0.000000 20 C 3.585576 2.530000 1.466036 4.221505 0.000000 21 C 4.709634 3.022194 2.496055 3.710375 1.397621 22 C 5.960991 4.396456 3.763642 2.447635 2.416330 23 C 6.307032 5.195596 4.259302 1.428144 2.793364 24 C 5.522101 4.930394 3.751838 2.449293 2.415925 25 C 4.142042 3.752927 2.477647 3.712937 1.397098 26 C 3.835462 6.193571 5.732123 10.294196 6.750968 27 C 4.835437 7.200600 6.552188 10.588824 7.394103 28 C 6.077606 8.476375 7.895299 11.935857 8.770147 29 C 6.520178 8.906964 8.515533 12.945183 9.535729 30 C 5.821433 8.120855 7.908282 12.713519 9.053248 31 C 4.491714 6.768316 6.556236 11.450901 7.717659 32 H 7.019564 8.422098 7.636982 9.956085 7.914219 33 H 5.498980 7.237919 7.041715 11.446295 8.022480 34 H 2.529533 4.276074 3.264209 7.120620 3.852023 35 H 2.116073 4.252458 4.323010 9.779685 5.689183 36 H 3.481354 1.075999 2.203987 6.591115 2.927938 37 H 4.814739 2.731808 2.718733 4.574241 2.152981 38 H 6.848501 5.060155 4.636405 2.663085 3.397075 39 H 6.161871 5.866977 4.619052 2.666456 3.396352 40 H 3.756448 4.016556 2.671395 4.586389 2.141185 41 H 4.860419 7.124763 6.299142 9.863767 6.960436 42 H 7.577932 9.966671 9.588049 13.970184 10.605124 43 H 6.462016 8.660917 8.591121 13.577780 9.806556 44 H 3.060659 4.679185 4.609139 9.551319 5.750801 45 H 2.612684 3.914240 3.434735 7.857984 4.297135 46 H 2.746474 4.795115 4.156614 8.493174 5.033176 47 H 2.700536 4.527476 4.398755 9.380831 5.563196 48 H 3.426867 5.714489 5.382171 10.168157 6.486114 21 22 23 24 25 21 C 0.000000 22 C 1.381186 0.000000 23 C 2.405178 1.397844 0.000000 24 C 2.778977 2.417172 1.396742 0.000000 25 C 2.406672 2.780415 2.406082 1.382418 0.000000 26 C 8.006807 9.053992 9.029315 7.937330 6.724732 27 C 8.714788 9.636582 9.416630 8.208793 7.112248 28 C 10.091598 11.018959 10.782875 9.556971 8.479055 29 C 10.813171 11.837696 11.731534 10.566356 9.411116 30 C 10.258717 11.376450 11.430916 10.364327 9.128820 31 C 8.899645 10.035987 10.144145 9.126422 7.864666 32 H 8.765754 9.322311 9.096856 8.271434 7.646802 33 H 8.957966 10.007992 10.220137 9.409906 8.288870 34 H 5.171859 6.047617 5.879291 4.757161 3.587645 35 H 6.790278 8.055161 8.380855 7.520674 6.149063 36 H 2.919965 4.238594 5.259829 5.269692 4.275337 37 H 1.081314 2.128757 3.380943 3.860045 3.390238 38 H 2.142275 1.080359 2.148105 3.394247 3.860726 39 H 3.859350 3.394565 2.147279 1.080395 2.142617 40 H 3.382821 3.860287 3.387273 2.139820 1.079919 41 H 8.305029 9.114629 8.760951 7.496392 6.497389 42 H 11.888823 12.904994 12.773690 11.589110 10.452584 43 H 10.959388 12.127425 12.268164 11.252558 9.987221 44 H 6.678194 7.855452 8.218820 7.485573 6.241743 45 H 5.251057 6.310046 6.565169 5.828659 4.665774 46 H 6.391774 7.365731 7.232082 6.067572 4.845459 47 H 6.770732 7.910818 8.044119 7.063810 5.761215 48 H 7.795554 8.883985 8.868263 7.746278 6.474311 26 27 28 29 30 26 C 0.000000 27 C 1.390666 0.000000 28 C 2.398943 1.382763 0.000000 29 C 2.815024 2.423811 1.382612 0.000000 30 C 2.436451 2.783114 2.378402 1.387514 0.000000 31 C 1.389484 2.373337 2.712947 2.384851 1.379957 32 H 5.219702 5.217563 5.838270 6.422605 6.417698 33 H 3.299180 4.156353 4.572292 4.310089 3.475545 34 H 3.183458 3.589336 4.971558 5.853318 5.616089 35 H 2.703315 3.936485 4.873822 4.939476 4.025480 36 H 7.237598 8.269579 9.538235 9.933420 9.099147 37 H 8.289608 9.135666 10.493496 11.097991 10.420063 38 H 10.022436 10.652170 12.034857 12.820330 12.310299 39 H 8.176357 8.266993 9.568678 10.673276 10.610503 40 H 5.921116 6.188415 7.535832 8.523266 8.337673 41 H 2.139497 1.078135 2.143346 3.396538 3.861148 42 H 3.894353 3.393716 2.137984 1.079634 2.159457 43 H 3.399047 3.862472 3.373384 2.160346 1.079993 44 H 2.875969 4.168957 5.145555 5.204586 4.236124 45 H 3.446132 4.434974 5.672277 6.126273 5.453476 46 H 3.356549 3.618734 4.725484 5.487680 5.321965 47 H 3.999962 4.622941 5.535419 5.919017 5.450202 48 H 2.664950 3.048369 3.806606 4.220358 3.951841 31 32 33 34 35 31 C 0.000000 32 H 5.842478 0.000000 33 H 2.878378 4.148059 0.000000 34 H 4.418763 5.252580 5.157495 0.000000 35 H 2.790499 7.032699 4.431387 3.528541 0.000000 36 H 7.750804 9.265992 8.091187 5.310305 5.193992 37 H 9.043902 9.166524 9.002506 5.702700 6.803442 38 H 10.956027 10.101065 10.795876 7.068051 8.924650 39 H 9.443403 8.328969 9.800274 5.026568 8.055958 40 H 7.130463 7.185996 7.784501 2.795145 5.600174 41 H 3.357008 5.088822 4.841556 3.145965 4.416527 42 H 3.376702 7.121170 5.082297 6.901666 5.938027 43 H 2.127787 7.111258 3.742597 6.533531 4.513909 44 H 2.948622 5.147007 2.581447 3.520620 2.464834 45 H 4.132200 4.645996 3.732633 2.361599 3.245212 46 H 4.347533 7.416484 6.336778 2.607608 3.053063 47 H 4.501390 8.586413 6.694015 3.903279 2.518007 48 H 3.199039 7.636245 5.732964 3.698605 2.478266 36 37 38 39 40 36 H 0.000000 37 H 2.297179 0.000000 38 H 4.700257 2.456141 0.000000 39 H 6.281185 4.940375 4.283849 0.000000 40 H 4.740926 4.280256 4.940617 2.472543 0.000000 41 H 8.198219 8.838802 10.154612 7.450186 5.522679 42 H 10.988262 12.176752 13.892132 11.658022 9.545100 43 H 9.585865 11.034441 13.026528 11.553316 9.242485 44 H 5.546365 6.652942 8.645639 8.045750 5.849702 45 H 4.817844 5.401928 7.141832 6.379058 4.345908 46 H 5.810485 6.836051 8.392576 6.285830 3.954139 47 H 5.427449 6.973051 8.846697 7.466710 5.083793 48 H 6.717100 8.086165 9.876550 7.999930 5.623728 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940534 2.521906 0.000000 44 H 4.625697 6.213815 4.689187 0.000000 45 H 4.473075 7.183281 6.118166 1.769821 0.000000 46 H 3.387719 6.440855 6.184001 4.647875 4.310876 47 H 4.739967 6.824156 6.074563 4.784594 4.893237 48 H 3.332771 5.111008 4.706256 4.428266 4.766154 46 47 48 46 H 0.000000 47 H 1.771230 0.000000 48 H 1.766840 1.768467 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395127 0.0704342 0.0655750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.2987765239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2589743071 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000056 -0.000020 0.000036 Rot= 1.000000 0.000001 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005787 -0.000003426 -0.000000398 2 9 -0.000000547 -0.000008209 -0.000002771 3 9 0.000001785 0.000002135 0.000001475 4 8 0.000002829 0.000004709 -0.000000259 5 7 -0.000011992 -0.000000986 -0.000007905 6 7 -0.000007570 0.000006326 -0.000001721 7 7 -0.000016382 -0.000006693 -0.000002173 8 7 0.000005269 -0.000007798 -0.000001262 9 7 0.000004322 -0.000000123 0.000003499 10 6 0.000012784 0.000001978 0.000009496 11 6 -0.000000429 0.000001302 0.000005812 12 6 0.000003805 -0.000001660 -0.000008865 13 6 0.000008480 -0.000001456 -0.000001917 14 6 -0.000009477 0.000001548 0.000001016 15 6 0.000001232 0.000000510 0.000001261 16 6 -0.000008637 0.000000441 0.000004808 17 6 -0.000006616 -0.000001968 -0.000007534 18 6 0.000000711 0.000002319 -0.000002088 19 6 -0.000011881 0.000001382 -0.000004914 20 6 -0.000000481 0.000001645 0.000006400 21 6 -0.000002252 -0.000001051 -0.000001314 22 6 -0.000001182 -0.000001026 -0.000001430 23 6 -0.000000648 0.000003076 0.000001333 24 6 -0.000001930 0.000000437 0.000003220 25 6 -0.000000085 -0.000001461 0.000001577 26 6 -0.000006889 0.000001388 -0.000000029 27 6 0.000001363 0.000000229 0.000001268 28 6 0.000005582 -0.000000081 -0.000001679 29 6 0.000003208 0.000000068 -0.000002391 30 6 -0.000002454 0.000001984 0.000001860 31 6 0.000004820 0.000008470 0.000009484 32 1 0.000002639 0.000002053 0.000001013 33 1 0.000004908 -0.000002119 0.000003271 34 1 -0.000000278 -0.000001086 0.000002961 35 1 0.000005505 -0.000002098 -0.000002554 36 1 -0.000000560 -0.000001219 -0.000003467 37 1 0.000002751 -0.000003346 -0.000002521 38 1 -0.000001063 -0.000000672 -0.000003744 39 1 0.000000052 0.000001142 -0.000000678 40 1 0.000001994 0.000000081 -0.000002997 41 1 0.000001559 0.000000552 -0.000000147 42 1 0.000001231 0.000000142 0.000000857 43 1 0.000003180 -0.000001560 0.000000450 44 1 -0.000000112 0.000003195 0.000000190 45 1 -0.000001607 -0.000000466 0.000004087 46 1 0.000000294 0.000000848 -0.000001263 47 1 0.000005485 0.000001152 -0.000001435 48 1 0.000001499 -0.000000607 0.000002117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016382 RMS 0.000004168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011641 RMS 0.000002754 Search for a local minimum. Step number 217 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 DE= 5.42D-09 DEPred=-1.24D-10 R=-4.36D+01 Trust test=-4.36D+01 RLast= 8.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00172 0.00221 0.00274 0.00330 0.00574 Eigenvalues --- 0.00698 0.00700 0.00952 0.01211 0.01385 Eigenvalues --- 0.01513 0.01546 0.01778 0.01845 0.01880 Eigenvalues --- 0.01906 0.01968 0.02032 0.02125 0.02133 Eigenvalues --- 0.02168 0.02179 0.02223 0.02255 0.02274 Eigenvalues --- 0.02294 0.02333 0.02375 0.02425 0.02762 Eigenvalues --- 0.02984 0.03260 0.03648 0.03690 0.04064 Eigenvalues --- 0.04373 0.04568 0.04877 0.05048 0.05132 Eigenvalues --- 0.05338 0.05582 0.05650 0.05860 0.06589 Eigenvalues --- 0.07717 0.08167 0.08483 0.08616 0.11143 Eigenvalues --- 0.11885 0.12260 0.12716 0.13207 0.13723 Eigenvalues --- 0.13769 0.14016 0.14660 0.14882 0.14956 Eigenvalues --- 0.15321 0.15492 0.15836 0.15903 0.16024 Eigenvalues --- 0.16877 0.18633 0.18865 0.19254 0.19705 Eigenvalues --- 0.20601 0.20884 0.21146 0.21420 0.21893 Eigenvalues --- 0.22072 0.22294 0.22633 0.23390 0.24217 Eigenvalues --- 0.24353 0.24640 0.25277 0.26116 0.26450 Eigenvalues --- 0.27667 0.29048 0.29478 0.29745 0.31494 Eigenvalues --- 0.32382 0.32921 0.34458 0.34597 0.35311 Eigenvalues --- 0.36075 0.36668 0.37493 0.39137 0.40537 Eigenvalues --- 0.41615 0.41711 0.42330 0.42542 0.42804 Eigenvalues --- 0.43697 0.44708 0.44751 0.46176 0.46599 Eigenvalues --- 0.46798 0.46887 0.47208 0.47714 0.48303 Eigenvalues --- 0.49215 0.49293 0.49820 0.50011 0.50865 Eigenvalues --- 0.51718 0.52983 0.53518 0.53963 0.55360 Eigenvalues --- 0.56157 0.58263 0.58950 0.60476 0.61197 Eigenvalues --- 0.62534 0.62844 0.63350 0.64289 0.66567 Eigenvalues --- 0.70747 0.74659 1.33571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.53148663D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01202 0.98798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018317 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27792 -0.00001 -0.00003 -0.00000 -0.00004 3.27788 R2 3.23837 -0.00001 -0.00002 -0.00000 -0.00002 3.23835 R3 2.56661 -0.00000 -0.00001 -0.00000 -0.00001 2.56660 R4 2.53122 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.64684 0.00000 -0.00001 -0.00000 -0.00001 2.64683 R6 1.83136 0.00000 0.00001 0.00000 0.00001 1.83137 R7 2.54717 0.00000 -0.00000 0.00000 -0.00000 2.54717 R8 2.54393 -0.00001 -0.00001 -0.00000 -0.00001 2.54392 R9 2.71740 -0.00001 -0.00001 -0.00000 -0.00002 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56331 0.00001 0.00002 0.00000 0.00002 2.56333 R12 2.48334 -0.00001 -0.00002 -0.00001 -0.00002 2.48332 R13 2.45686 0.00000 0.00001 0.00000 0.00001 2.45687 R14 2.60014 -0.00001 -0.00001 0.00000 -0.00001 2.60013 R15 2.18950 0.00001 0.00000 0.00000 0.00000 2.18950 R16 2.03509 0.00000 0.00001 0.00000 0.00001 2.03510 R17 2.03635 -0.00001 -0.00002 -0.00000 -0.00002 2.03633 R18 2.92366 -0.00001 -0.00001 0.00000 -0.00001 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05563 0.00000 0.00001 0.00000 0.00001 2.05564 R21 2.95113 0.00000 0.00002 -0.00000 0.00002 2.95115 R22 2.86663 -0.00001 -0.00001 -0.00000 -0.00001 2.86661 R23 2.88939 -0.00001 -0.00001 0.00000 -0.00001 2.88938 R24 2.83259 -0.00000 -0.00001 -0.00000 -0.00002 2.83258 R25 2.06076 -0.00000 -0.00002 -0.00000 -0.00002 2.06074 R26 2.05591 -0.00000 -0.00001 0.00000 -0.00000 2.05591 R27 2.05754 -0.00000 -0.00001 0.00000 -0.00001 2.05753 R28 2.05705 -0.00000 -0.00001 0.00000 -0.00001 2.05704 R29 2.58321 0.00000 0.00001 -0.00000 0.00000 2.58322 R30 2.03334 -0.00000 -0.00001 0.00000 -0.00000 2.03334 R31 2.77041 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69880 -0.00001 -0.00001 -0.00000 -0.00001 2.69879 R33 2.64112 -0.00001 -0.00002 0.00000 -0.00002 2.64111 R34 2.64013 0.00000 0.00000 -0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00001 0.00000 -0.00001 2.61006 R36 2.04339 -0.00001 -0.00001 0.00000 -0.00001 2.04337 R37 2.64154 -0.00000 -0.00001 0.00000 -0.00001 2.64153 R38 2.04158 -0.00000 -0.00001 0.00000 -0.00001 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 -0.00000 2.63946 R40 2.61239 -0.00000 -0.00001 0.00000 -0.00001 2.61238 R41 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04075 0.00000 0.00001 0.00000 0.00001 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00001 -0.00001 0.00000 -0.00001 2.62573 R45 2.61304 0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 -0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62202 0.00000 0.00001 0.00000 0.00001 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04089 -0.00000 -0.00001 0.00000 -0.00001 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 0.00000 1.56068 A2 1.86475 -0.00000 -0.00001 0.00000 -0.00000 1.86474 A3 1.91597 -0.00000 -0.00001 -0.00000 -0.00001 1.91596 A4 2.11966 0.00000 0.00001 -0.00000 0.00001 2.11967 A5 2.24492 -0.00000 -0.00001 0.00000 -0.00000 2.24492 A6 1.78090 0.00001 0.00002 -0.00000 0.00002 1.78092 A7 1.78367 0.00001 0.00002 -0.00000 0.00002 1.78368 A8 1.95958 -0.00001 -0.00002 -0.00000 -0.00002 1.95957 A9 2.01604 -0.00001 -0.00003 0.00000 -0.00003 2.01601 A10 2.11949 0.00001 0.00002 -0.00000 0.00002 2.11951 A11 2.14762 0.00000 0.00001 0.00000 0.00001 2.14763 A12 1.92815 0.00000 0.00001 0.00000 0.00001 1.92816 A13 2.13673 -0.00000 0.00000 -0.00000 0.00000 2.13674 A14 2.21825 -0.00000 -0.00001 -0.00000 -0.00001 2.21824 A15 1.97405 -0.00001 -0.00000 0.00000 -0.00000 1.97405 A16 1.88676 -0.00000 -0.00004 0.00000 -0.00004 1.88671 A17 1.87848 0.00000 0.00003 -0.00000 0.00003 1.87851 A18 1.92568 0.00000 0.00002 -0.00000 0.00002 1.92570 A19 1.89642 0.00000 0.00001 0.00000 0.00001 1.89643 A20 1.90081 -0.00000 -0.00001 -0.00000 -0.00001 1.90079 A21 1.92038 -0.00000 0.00000 -0.00000 0.00000 1.92038 A22 1.92716 0.00000 0.00003 0.00000 0.00003 1.92719 A23 1.86249 0.00000 0.00002 0.00000 0.00002 1.86251 A24 1.90329 0.00000 -0.00001 0.00000 -0.00001 1.90328 A25 1.93794 -0.00000 -0.00004 0.00000 -0.00003 1.93791 A26 1.91250 -0.00000 -0.00001 -0.00000 -0.00001 1.91249 A27 1.93824 -0.00000 -0.00002 -0.00000 -0.00002 1.93822 A28 1.91926 0.00000 0.00001 0.00001 0.00001 1.91927 A29 1.87951 -0.00000 -0.00002 0.00000 -0.00002 1.87950 A30 1.91687 -0.00000 -0.00002 -0.00000 -0.00002 1.91685 A31 1.91402 0.00000 0.00001 -0.00000 0.00001 1.91403 A32 1.89510 0.00000 0.00004 0.00000 0.00004 1.89514 A33 1.91373 0.00000 0.00000 -0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A36 1.90100 -0.00000 -0.00001 -0.00000 -0.00001 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98502 0.00001 0.00002 -0.00000 0.00002 1.98504 A40 2.14214 0.00000 0.00002 -0.00000 0.00002 2.14216 A41 2.15601 -0.00001 -0.00004 0.00000 -0.00004 2.15597 A42 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A43 2.11098 -0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 -0.00000 -0.00000 -0.00000 2.24270 A45 1.99027 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08535 -0.00001 -0.00002 -0.00000 -0.00002 2.08533 A47 2.20751 0.00000 0.00001 0.00000 0.00002 2.20752 A48 2.11672 0.00000 0.00001 -0.00000 0.00001 2.11673 A49 2.09141 -0.00000 -0.00002 0.00000 -0.00002 2.09139 A50 2.07505 0.00000 0.00001 0.00000 0.00001 2.07506 A51 2.10859 -0.00000 -0.00001 0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 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2.07432 0.00000 0.00000 -0.00000 0.00000 2.07433 A74 2.13703 -0.00000 -0.00001 0.00000 -0.00001 2.13702 A75 2.06502 0.00000 0.00000 -0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 -0.00001 0.00000 -0.00001 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12433 -0.00000 -0.00001 -0.00000 -0.00001 2.12432 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07658 -0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05561 0.00000 0.00001 -0.00000 0.00001 2.05562 A83 2.15072 -0.00000 -0.00001 0.00000 -0.00001 2.15071 A84 3.14449 -0.00001 -0.00007 0.00000 -0.00007 3.14442 A85 3.14251 -0.00000 -0.00001 0.00001 -0.00001 3.14251 D1 -0.00065 0.00000 0.00000 0.00000 0.00001 -0.00065 D2 3.13549 -0.00000 -0.00004 0.00000 -0.00004 3.13545 D3 0.00626 0.00000 0.00003 -0.00000 0.00002 0.00628 D4 -3.10942 -0.00000 -0.00001 -0.00001 -0.00002 -3.10944 D5 1.14830 0.00000 0.00011 -0.00000 0.00011 1.14841 D6 -0.95351 -0.00000 0.00011 -0.00000 0.00011 -0.95341 D7 -3.03079 -0.00000 0.00009 -0.00000 0.00009 -3.03070 D8 0.00646 -0.00000 -0.00002 0.00000 -0.00002 0.00644 D9 3.07644 -0.00000 -0.00002 -0.00000 -0.00002 3.07641 D10 -0.00877 0.00000 0.00004 -0.00001 0.00003 -0.00874 D11 -3.14110 0.00000 -0.00001 0.00001 0.00000 -3.14110 D12 -3.07215 0.00000 0.00003 0.00001 0.00004 -3.07211 D13 0.07871 -0.00000 -0.00001 0.00002 0.00001 0.07872 D14 -1.41128 -0.00000 0.00016 -0.00000 0.00016 -1.41112 D15 2.73431 -0.00000 0.00017 0.00000 0.00017 2.73449 D16 0.68370 0.00000 0.00019 0.00000 0.00020 0.68390 D17 1.64401 -0.00000 0.00017 -0.00001 0.00016 1.64417 D18 -0.49358 -0.00000 0.00018 -0.00001 0.00017 -0.49341 D19 -2.54419 0.00000 0.00020 -0.00001 0.00019 -2.54400 D20 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D21 3.13083 0.00000 0.00005 -0.00000 0.00005 3.13088 D22 -0.00267 0.00000 0.00002 -0.00000 0.00002 -0.00265 D23 -3.13569 -0.00000 -0.00003 -0.00000 -0.00003 -3.13572 D24 0.00671 -0.00000 -0.00003 0.00000 -0.00003 0.00668 D25 3.13850 0.00000 0.00001 -0.00001 0.00000 3.13850 D26 -0.00517 -0.00000 -0.00003 -0.00001 -0.00004 -0.00521 D27 -3.14127 -0.00000 0.00001 -0.00000 0.00001 -3.14126 D28 0.01027 0.00000 0.00005 0.00000 0.00006 0.01033 D29 3.14076 0.00000 0.00003 0.00001 0.00005 3.14081 D30 1.20643 0.00000 0.00013 0.00000 0.00013 1.20656 D31 -2.96060 0.00000 0.00016 0.00000 0.00016 -2.96044 D32 -0.85156 0.00000 0.00012 0.00000 0.00012 -0.85144 D33 -2.96101 -0.00000 0.00008 0.00000 0.00008 -2.96093 D34 -0.84485 0.00000 0.00011 0.00000 0.00011 -0.84474 D35 1.26418 -0.00000 0.00007 0.00000 0.00007 1.26426 D36 -0.87827 -0.00000 0.00008 0.00000 0.00008 -0.87818 D37 1.23789 0.00000 0.00011 0.00000 0.00011 1.23801 D38 -2.93626 -0.00000 0.00008 0.00000 0.00008 -2.93618 D39 -0.96035 -0.00000 -0.00000 0.00000 -0.00000 -0.96035 D40 1.16498 -0.00000 -0.00003 -0.00000 -0.00003 1.16495 D41 -3.05619 -0.00000 0.00001 0.00000 0.00001 -3.05618 D42 -3.07238 -0.00000 -0.00002 0.00000 -0.00001 -3.07239 D43 -0.94705 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-0.00012 -0.00000 -0.00012 -1.09964 D62 0.99996 -0.00000 -0.00012 -0.00000 -0.00012 0.99984 D63 2.30277 0.00000 -0.00002 0.00002 0.00000 2.30277 D64 -0.84481 -0.00000 -0.00007 0.00002 -0.00005 -0.84486 D65 -1.84241 -0.00000 -0.00004 0.00002 -0.00003 -1.84244 D66 1.29320 -0.00000 -0.00009 0.00001 -0.00008 1.29312 D67 0.25040 0.00000 -0.00002 0.00001 -0.00001 0.25039 D68 -2.89717 -0.00000 -0.00007 0.00001 -0.00006 -2.89723 D69 -0.01057 -0.00000 -0.00005 -0.00000 -0.00005 -0.01062 D70 -3.14014 -0.00000 -0.00003 -0.00001 -0.00004 -3.14018 D71 3.10263 -0.00000 -0.00001 0.00001 -0.00000 3.10263 D72 -0.02695 0.00000 0.00001 0.00000 0.00001 -0.02693 D73 2.88023 0.00000 -0.00008 -0.00002 -0.00010 2.88013 D74 -0.26196 -0.00000 -0.00009 -0.00002 -0.00011 -0.26207 D75 -0.27397 -0.00000 -0.00010 -0.00001 -0.00011 -0.27409 D76 2.86702 -0.00000 -0.00011 -0.00001 -0.00012 2.86690 D77 3.13005 -0.00000 -0.00001 0.00001 -0.00000 3.13005 D78 -0.03214 -0.00000 -0.00002 0.00001 -0.00002 -0.03216 D79 -0.01094 0.00000 0.00000 0.00000 0.00001 -0.01094 D80 3.11004 -0.00000 -0.00001 0.00000 -0.00001 3.11004 D81 -3.13320 0.00000 0.00001 -0.00001 0.00000 -3.13320 D82 0.00073 0.00000 0.00002 -0.00000 0.00001 0.00074 D83 0.00780 -0.00000 -0.00000 -0.00000 -0.00001 0.00780 D84 -3.14145 -0.00000 0.00000 -0.00000 0.00000 -3.14145 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 3.13794 -0.00000 -0.00001 -0.00000 -0.00001 3.13794 D87 -3.11501 0.00000 0.00002 -0.00000 0.00001 -3.11500 D88 0.01677 0.00000 0.00001 -0.00000 0.00001 0.01678 D89 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D90 0.00188 -0.00000 -0.00000 -0.00000 -0.00001 0.00188 D91 0.00899 0.00000 0.00001 -0.00000 0.00001 0.00900 D92 -3.12999 0.00000 0.00000 -0.00000 0.00000 -3.12998 D93 3.13923 -0.00000 -0.00000 0.00000 -0.00000 3.13923 D94 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00003 D95 -0.00498 0.00000 0.00000 0.00000 0.00001 -0.00497 D96 3.13901 0.00000 -0.00000 0.00000 0.00000 3.13901 D97 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D98 -3.13377 -0.00000 -0.00001 -0.00000 -0.00001 -3.13378 D99 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D100 0.00540 -0.00000 -0.00000 -0.00000 -0.00000 0.00540 D101 3.13452 0.00000 0.00004 0.00000 0.00005 3.13456 D102 -0.01712 0.00000 0.00006 0.00000 0.00006 -0.01707 D103 -0.00494 -0.00000 -0.00002 0.00000 -0.00002 -0.00496 D104 3.12660 0.00000 -0.00001 0.00000 -0.00000 3.12660 D105 0.03277 -0.00000 -0.00018 -0.00000 -0.00018 0.03259 D106 -3.13457 -0.00000 -0.00004 -0.00000 -0.00005 -3.13462 D107 -3.11101 -0.00000 -0.00011 -0.00000 -0.00012 -3.11112 D108 0.00484 0.00000 0.00002 -0.00000 0.00002 0.00486 D109 -3.13948 0.00000 0.00002 -0.00000 0.00001 -3.13947 D110 -0.00048 -0.00000 0.00001 0.00000 0.00001 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 0.00000 0.01227 D112 -3.13191 -0.00000 -0.00001 0.00000 -0.00000 -3.13192 D113 -3.13797 -0.00000 -0.00001 0.00000 -0.00001 -3.13798 D114 -0.00495 0.00000 0.00002 0.00000 0.00002 -0.00493 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13923 0.00000 0.00003 -0.00000 0.00002 3.13925 D117 -0.00627 -0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12991 0.00000 0.00002 0.00000 0.00002 3.12993 D119 -3.13914 -0.00000 -0.00002 -0.00000 -0.00002 -3.13917 D120 -0.00296 0.00000 -0.00000 -0.00000 -0.00001 -0.00296 D121 3.11697 0.00000 0.00012 -0.00000 0.00012 3.11709 D122 0.00083 -0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.01935 0.00000 0.00010 0.00000 0.00010 -0.01925 D124 -3.13549 -0.00000 -0.00003 0.00000 -0.00003 -3.13552 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001272 0.000006 NO RMS Displacement 0.000183 0.000004 NO Predicted change in Energy=-5.502290D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904997 8.064258 6.675680 2 9 0 -1.752086 11.004200 3.035852 3 9 0 2.296315 9.258788 -0.100032 4 8 0 1.182300 8.323109 4.443768 5 7 0 1.088872 11.261554 5.002156 6 7 0 2.345385 11.047031 5.440335 7 7 0 2.230177 12.965976 4.247752 8 7 0 -0.469174 7.321272 6.504813 9 7 0 3.560765 4.031852 12.060183 10 6 0 2.985822 12.095766 4.963088 11 6 0 1.043365 12.403348 4.290506 12 6 0 0.041209 10.303148 5.229384 13 6 0 0.060703 9.131447 4.219259 14 6 0 -1.251239 8.299387 4.378405 15 6 0 -1.236364 7.070978 3.468125 16 6 0 -1.416646 7.872529 5.805725 17 6 0 -2.172764 7.350928 8.051044 18 6 0 -0.872585 7.022499 7.785899 19 6 0 2.813044 4.542565 11.337329 20 6 0 0.073906 6.393683 8.712182 21 6 0 -0.174365 6.353307 10.086974 22 6 0 0.717535 5.746419 10.949452 23 6 0 1.888251 5.170107 10.448215 24 6 0 2.150201 5.213596 9.076948 25 6 0 1.249510 5.820114 8.221401 26 6 0 0.169081 9.642184 2.794995 27 6 0 1.207094 9.217001 1.972981 28 6 0 1.289288 9.684018 0.674068 29 6 0 0.369475 10.570370 0.144969 30 6 0 -0.666697 11.007040 0.957909 31 6 0 -0.744667 10.537903 2.253327 32 1 0 4.037241 12.242226 5.144309 33 1 0 0.133755 12.770104 3.844098 34 1 0 1.064422 7.914945 5.314801 35 1 0 -2.087817 8.945208 4.109638 36 1 0 -2.732576 7.191856 8.956071 37 1 0 -1.064068 6.817149 10.490091 38 1 0 0.522145 5.721118 12.011688 39 1 0 3.056762 4.769703 8.691773 40 1 0 1.444458 5.849717 7.159632 41 1 0 1.945718 8.532846 2.358654 42 1 0 0.472458 10.911529 -0.874154 43 1 0 -1.409211 11.707128 0.604459 44 1 0 -0.910993 10.826167 5.183065 45 1 0 0.174141 9.901059 6.231360 46 1 0 -0.369852 6.454999 3.699077 47 1 0 -2.138619 6.477997 3.608787 48 1 0 -1.178038 7.372883 2.423918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664164 4.216764 4.771022 0.000000 5 N 5.382785 3.464624 5.612603 2.992488 0.000000 6 N 6.163564 4.751067 5.822018 3.125006 1.347904 7 N 7.502778 4.601704 5.714092 4.763683 2.185579 8 N 2.552343 5.219531 7.417943 2.824703 4.495699 9 N 9.330554 12.580881 13.296259 9.059898 10.401663 10 C 7.340829 5.230060 5.844574 4.213707 2.072645 11 C 6.332955 3.368430 5.543913 4.085480 1.346184 12 C 3.972975 2.918726 5.880380 2.416575 1.437975 13 C 3.996032 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060932 5.793271 2.434532 3.826175 15 C 3.749580 3.990371 5.477050 2.893034 5.031987 16 C 1.734580 4.194291 7.112367 2.968580 4.290552 17 C 1.713660 6.218964 9.489606 5.021357 5.935232 18 C 2.539399 6.260224 8.788107 4.133276 5.437474 19 C 8.174918 11.467678 12.382366 8.029509 9.394253 20 C 3.976433 7.537362 9.529063 4.813582 6.204080 21 C 4.692614 8.592923 10.877553 6.129146 7.179278 22 C 6.063022 9.816738 11.701298 7.012792 8.119417 23 C 6.751545 10.110975 11.320307 6.818590 8.210012 24 C 6.280716 9.233297 10.030049 5.663237 7.369406 25 C 4.968436 7.923020 9.064576 4.532109 6.324446 26 C 5.196107 2.367273 3.612935 2.342014 2.887894 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.498999 4.070732 1.339461 4.009260 4.610979 29 C 7.723532 3.611985 2.343712 4.918388 4.958581 30 C 6.809028 2.344339 3.599315 4.772159 4.416190 31 C 5.508461 1.358186 4.052408 3.662861 3.382542 32 H 8.245918 6.284473 6.279716 4.899073 3.110435 33 H 6.276692 2.707042 5.706328 4.608126 2.128161 34 H 4.198877 4.761283 5.713483 0.969119 3.361270 35 H 2.833448 2.346311 6.086072 3.345493 4.031551 36 H 2.447652 7.109453 10.562905 6.080039 6.841006 37 H 4.415205 8.577321 11.375609 6.623602 7.382772 38 H 6.760813 10.660615 12.741921 8.029917 8.952718 39 H 7.103611 9.694504 9.900807 5.846866 7.722046 40 H 4.904708 7.334313 8.065367 3.682704 5.836876 41 H 6.510432 4.498882 2.587479 2.230359 3.894629 42 H 8.747236 4.499481 2.580170 5.956853 5.918910 43 H 7.236546 2.554084 4.496844 5.736533 5.077272 44 H 3.719152 2.312932 6.376097 3.345704 2.054689 45 H 3.612803 3.890827 6.708402 2.588783 2.049054 46 H 4.228101 4.800590 5.422445 2.540389 5.189302 47 H 3.536861 4.578664 6.415355 3.889747 5.936378 48 H 4.640890 3.726990 4.690213 3.248680 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789168 6.651578 0.000000 9 N 9.721742 11.942491 7.610705 0.000000 10 C 1.318245 1.356455 6.091774 10.757603 0.000000 11 C 2.203850 1.314115 5.746167 11.695603 2.078488 12 C 2.430450 3.584108 3.283107 9.918480 3.457620 13 C 3.221841 4.405796 2.963319 9.986810 4.230459 14 C 4.648972 5.823604 2.467781 10.018830 5.719006 15 C 5.703291 6.883002 3.142085 10.299135 6.731289 16 C 4.935975 6.455214 1.300120 8.868126 6.158530 17 C 6.394579 8.085770 2.300854 7.743566 7.658980 18 C 5.661612 7.580932 1.375931 6.846025 6.970911 19 C 8.792117 11.025229 6.468955 1.158634 9.884920 20 C 6.125214 8.232597 2.455165 5.380106 7.419482 21 C 7.069048 9.143616 3.722331 4.820156 8.319665 22 C 7.816441 9.966086 4.862433 3.501060 9.016423 23 C 7.734732 9.966856 5.073006 2.586768 8.902586 24 C 6.876919 9.133833 4.233120 3.505125 8.061412 25 C 6.021290 8.234982 2.855525 4.824523 7.281154 26 C 3.702393 4.172075 4.422302 11.350025 4.319111 27 C 4.082555 4.502898 5.190487 11.583487 4.515739 28 C 5.068574 4.942442 6.532407 12.913179 5.204848 29 C 5.672065 5.102349 7.190798 13.960976 5.690902 30 C 5.400591 4.801289 6.662736 13.776254 5.528804 31 C 4.468182 4.327004 5.338328 12.531555 4.866856 32 H 2.092486 2.143154 6.809885 10.745538 1.076928 33 H 3.226183 2.143895 6.093661 12.474193 3.137061 34 H 3.386235 5.292493 2.029900 8.173758 4.614623 35 H 5.083473 5.901755 3.315726 10.920564 6.032927 36 H 7.280691 8.951963 3.338923 7.695926 8.525980 37 H 7.417298 9.360924 4.060847 5.622468 8.649461 38 H 8.652875 10.755651 5.819698 3.476951 9.817770 39 H 7.105122 9.360099 4.870885 3.484915 8.220664 40 H 5.547948 7.729006 2.501250 5.639041 6.798068 41 H 3.997201 4.827240 4.948763 10.816052 4.534235 42 H 6.587790 5.791740 8.259889 14.972129 6.464735 43 H 6.157793 5.301266 7.411719 14.657562 6.202015 44 H 3.273983 3.914146 3.771805 10.651483 4.104319 45 H 2.579394 4.189952 2.672813 8.938232 3.785605 46 H 5.611706 7.032354 2.938103 9.551412 6.684050 47 H 6.658598 7.847835 3.447481 10.482972 7.723558 48 H 5.917148 6.798896 4.142325 11.246170 6.789016 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477773 17 C 7.071922 4.645325 4.779246 3.903468 4.685975 18 C 6.696430 4.258338 4.247306 3.658529 4.333342 19 C 10.704270 8.841628 8.905062 8.891498 9.204072 20 C 7.523772 5.235921 5.261357 4.916232 5.447538 21 C 8.466694 6.264495 6.496414 6.126552 6.741814 22 C 9.421382 7.344411 7.562098 7.319315 7.844898 23 C 9.536823 7.549562 7.604738 7.516075 7.880240 24 C 8.707907 6.719757 6.581238 6.570252 6.810109 25 C 7.670294 5.523563 5.328727 5.212404 5.507982 26 C 3.259594 2.525762 1.516947 2.515472 3.006573 27 C 3.943417 3.625349 2.523350 3.559702 3.579295 28 C 4.531430 4.763604 3.792510 4.700382 4.584065 29 C 4.582512 5.102003 4.331937 5.070113 5.086042 30 C 3.997524 4.386581 3.831889 4.401462 4.703009 31 C 3.290447 3.087009 2.547868 3.127862 3.706355 32 H 3.117407 4.442469 5.132788 6.640828 7.573790 33 H 1.077581 2.830805 3.658676 4.710733 5.873553 34 H 4.603845 2.599571 1.920296 2.527235 3.068568 35 H 4.668592 2.762351 2.159362 1.090497 2.156212 36 H 7.948892 5.591263 5.831107 4.937208 5.689536 37 H 8.607075 6.406939 6.778231 6.291643 7.028665 38 H 10.224506 8.199143 8.518522 8.249811 8.826491 39 H 9.038664 7.190320 6.928532 7.044337 7.142359 40 H 7.165392 5.052525 4.618476 4.582891 4.722871 41 H 4.418946 3.873269 2.715411 3.788724 3.673368 42 H 5.406031 6.148924 5.411200 6.114228 6.043615 43 H 4.481830 5.046266 4.675635 5.087270 5.452004 44 H 2.665273 1.087374 2.178346 2.673548 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500070 2.167306 1.088796 48 H 5.807269 4.235995 2.801834 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530010 1.466034 4.221482 0.000000 21 C 4.709606 3.022227 2.496052 3.710362 1.397613 22 C 5.960956 4.396481 3.763632 2.447625 2.416317 23 C 6.306992 5.195600 4.259284 1.428136 2.793349 24 C 5.522067 4.930385 3.751823 2.449279 2.415918 25 C 4.142015 3.752915 2.477635 3.712920 1.397101 26 C 3.835454 6.193557 5.732098 10.294082 6.750920 27 C 4.835446 7.200591 6.552168 10.588694 7.394056 28 C 6.077621 8.476372 7.895284 11.935724 8.770104 29 C 6.520179 8.906952 8.515510 12.945052 9.535680 30 C 5.821418 8.120835 7.908249 12.713395 9.053193 31 C 4.491693 6.768293 6.556201 11.450785 7.717605 32 H 7.019729 8.422473 7.637403 9.956753 7.914745 33 H 5.498906 7.237810 7.041696 11.446375 8.022504 34 H 2.529526 4.276039 3.264166 7.120496 3.851954 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814709 2.731864 2.718730 4.574225 2.152968 38 H 6.848464 5.060190 4.636395 2.663074 3.397058 39 H 6.161832 5.866958 4.619032 2.666451 3.396344 40 H 3.756428 4.016534 2.671388 4.586374 2.141196 41 H 4.860433 7.124755 6.299124 9.863630 6.960389 42 H 7.577929 9.966656 9.588024 13.970052 10.605074 43 H 6.461994 8.660896 8.591088 13.577662 9.806503 44 H 3.060616 4.679173 4.609133 9.551286 5.750792 45 H 2.612796 3.914381 3.434870 7.858001 4.297233 46 H 2.746477 4.795080 4.156550 8.493004 5.033080 47 H 2.700463 4.527341 4.398589 9.380577 5.563004 48 H 3.426835 5.714412 5.382091 10.168005 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006724 9.053892 9.029220 7.937265 6.724689 27 C 8.714703 9.636474 9.416524 8.208717 7.112200 28 C 10.091517 11.018852 10.782769 9.556895 8.479008 29 C 10.813086 11.837588 11.731428 10.566279 9.411065 30 C 10.258628 11.376342 11.430812 10.364252 9.128767 31 C 8.899556 10.035882 10.144047 9.126352 7.864616 32 H 8.766238 9.322856 9.097497 8.272134 7.647448 33 H 8.957886 10.007947 10.220205 9.410079 8.289032 34 H 5.171744 6.047489 5.879181 4.757095 3.587604 35 H 6.790272 8.055142 8.380816 7.520632 6.149030 36 H 2.920025 4.238645 5.259848 5.269690 4.275327 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304943 9.114517 8.760840 7.496313 6.497340 42 H 11.888738 12.904886 12.773584 11.589033 10.452533 43 H 10.959303 12.127323 12.268066 11.252486 9.987169 44 H 6.678130 7.855391 8.218795 7.485599 6.241781 45 H 5.251072 6.310048 6.565208 5.828764 4.665919 46 H 6.391696 7.365625 7.231932 6.067392 4.845289 47 H 6.770579 7.910637 8.043882 7.063531 5.760940 48 H 7.795467 8.883879 8.868128 7.746128 6.474171 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219401 5.217186 5.837699 6.421916 6.417060 33 H 3.299356 4.156643 4.572557 4.310215 3.475516 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936447 4.873789 4.939436 4.025436 36 H 7.237582 8.269568 9.538231 9.933408 9.099126 37 H 8.289511 9.135569 10.493404 11.097894 10.419961 38 H 10.022318 10.652042 12.034730 12.820202 12.310173 39 H 8.176293 8.266915 9.568597 10.673195 10.610428 40 H 5.921102 6.188399 7.535813 8.523241 8.337645 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875979 4.168974 5.145560 5.204559 4.236076 45 H 3.446106 4.434942 5.672226 6.126196 5.453392 46 H 3.356481 3.618676 4.725462 5.487674 5.321955 47 H 3.999977 4.622964 5.535494 5.919129 5.450316 48 H 2.664987 3.048438 3.806707 4.220465 3.951930 31 32 33 34 35 31 C 0.000000 32 H 5.842014 0.000000 33 H 2.878350 4.148060 0.000000 34 H 4.418748 5.252816 5.157681 0.000000 35 H 2.790451 7.032582 4.431222 3.528523 0.000000 36 H 7.750780 9.266401 8.091043 5.310264 5.194023 37 H 9.043799 9.166907 9.002315 5.702565 6.803447 38 H 10.955904 10.101567 10.795767 7.067902 8.924632 39 H 9.443335 8.329732 9.800527 5.026520 8.055898 40 H 7.130440 7.186669 7.784758 2.795174 5.600134 41 H 3.357011 5.088598 4.841912 3.145996 4.416492 42 H 3.376704 7.120416 5.082413 6.901674 5.937980 43 H 2.127786 7.110584 3.742449 6.533516 4.513866 44 H 2.948579 5.147013 2.581322 3.520629 2.464785 45 H 4.132133 4.646104 3.732569 2.361637 3.245275 46 H 4.347503 7.416411 6.336814 2.607518 3.053049 47 H 4.501467 8.586350 6.694002 3.903175 2.518047 48 H 3.199104 7.636109 5.733037 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297290 0.000000 38 H 4.700327 2.456137 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740901 4.280255 4.940612 2.472531 0.000000 41 H 8.198208 8.838705 10.154479 7.450104 5.522665 42 H 10.988246 12.176655 13.892004 11.657941 9.545074 43 H 9.585844 11.034344 13.026409 11.553243 9.242455 44 H 5.546347 6.652833 8.645548 8.045798 5.849788 45 H 4.817970 5.401893 7.141793 6.379181 4.346121 46 H 5.810457 6.836005 8.392481 6.285611 3.953925 47 H 5.427322 6.972950 8.846540 7.466391 5.083471 48 H 6.717022 8.086098 9.876451 7.999755 5.623567 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625734 6.213784 4.689130 0.000000 45 H 4.473069 7.183200 6.118080 1.769820 0.000000 46 H 3.387632 6.440853 6.183994 4.647812 4.310883 47 H 4.739942 6.824272 6.074688 4.784558 4.893270 48 H 3.332811 5.111109 4.706331 4.428247 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115028985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717003126 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000095 0.000010 -0.000027 Rot= 1.000000 -0.000001 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000372 -0.000001683 -0.000001626 2 9 0.000000023 -0.000000580 -0.000000610 3 9 0.000002349 0.000001765 0.000001124 4 8 0.000000572 0.000000534 0.000000378 5 7 -0.000000749 0.000000316 0.000000690 6 7 -0.000001126 0.000001028 0.000001439 7 7 -0.000001375 0.000001130 0.000001438 8 7 -0.000000042 -0.000000439 -0.000000805 9 7 -0.000001230 0.000000471 0.000000877 10 6 -0.000001414 0.000001063 0.000002045 11 6 -0.000001401 0.000000540 0.000000988 12 6 -0.000000702 -0.000000108 0.000000145 13 6 0.000000283 0.000000001 0.000000029 14 6 0.000000568 -0.000000614 -0.000000778 15 6 0.000001616 -0.000000457 -0.000001035 16 6 0.000000301 -0.000000892 -0.000000831 17 6 -0.000000773 -0.000001546 -0.000001375 18 6 -0.000000534 -0.000000898 -0.000000679 19 6 -0.000001010 0.000000207 0.000000779 20 6 -0.000000629 -0.000000585 -0.000000512 21 6 -0.000001349 -0.000000898 -0.000000582 22 6 -0.000001507 -0.000000642 -0.000000164 23 6 -0.000000988 -0.000000038 0.000000215 24 6 -0.000000251 0.000000270 0.000000332 25 6 -0.000000172 0.000000045 0.000000001 26 6 0.000000895 0.000000300 0.000000166 27 6 0.000001548 0.000000831 0.000000442 28 6 0.000001909 0.000001042 0.000000611 29 6 0.000001714 0.000000835 0.000000273 30 6 0.000001055 0.000000301 -0.000000212 31 6 0.000000562 0.000000100 -0.000000200 32 1 -0.000001572 0.000001734 0.000002340 33 1 -0.000001118 0.000000174 0.000000500 34 1 0.000000352 0.000000358 0.000000236 35 1 0.000000537 -0.000000929 -0.000001124 36 1 -0.000001107 -0.000001903 -0.000001733 37 1 -0.000001684 -0.000001416 -0.000000959 38 1 -0.000001944 -0.000000891 -0.000000349 39 1 0.000000064 0.000000758 0.000000785 40 1 0.000000354 0.000000236 0.000000155 41 1 0.000001473 0.000001240 0.000000771 42 1 0.000002047 0.000001009 0.000000473 43 1 0.000001012 -0.000000094 -0.000000365 44 1 -0.000000862 -0.000000492 -0.000000277 45 1 -0.000001025 -0.000000173 0.000000074 46 1 0.000001760 -0.000000000 -0.000000661 47 1 0.000001917 -0.000000772 -0.000001535 48 1 0.000002026 -0.000000237 -0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000044 Search for a local minimum. Step number 218 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 123 124 125 126 127 128 129 132 133 134 135 136 137 138 139 140 141 142 143 144 146 147 149 151 153 154 155 156 157 158 159 161 162 163 166 168 169 171 174 175 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 213 214 215 216 217 218 DE= -5.50D-09 DEPred=-5.50D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00124 0.00181 0.00330 0.00371 0.00605 Eigenvalues --- 0.00696 0.00802 0.01048 0.01417 0.01451 Eigenvalues --- 0.01511 0.01642 0.01812 0.01877 0.01894 Eigenvalues --- 0.01972 0.02002 0.02076 0.02137 0.02143 Eigenvalues --- 0.02164 0.02218 0.02233 0.02272 0.02298 Eigenvalues --- 0.02309 0.02362 0.02455 0.02623 0.02774 Eigenvalues --- 0.02951 0.03483 0.03852 0.03920 0.04066 Eigenvalues --- 0.04434 0.04819 0.05019 0.05201 0.05284 Eigenvalues --- 0.05313 0.05618 0.05645 0.06225 0.06635 Eigenvalues --- 0.07544 0.08021 0.08420 0.09343 0.11187 Eigenvalues --- 0.12006 0.12624 0.12804 0.13786 0.13951 Eigenvalues --- 0.14053 0.14194 0.14768 0.14893 0.15094 Eigenvalues --- 0.15393 0.15576 0.15842 0.15933 0.16128 Eigenvalues --- 0.17059 0.18733 0.18850 0.19217 0.20365 Eigenvalues --- 0.20555 0.20970 0.21318 0.21548 0.21780 Eigenvalues --- 0.22262 0.22400 0.22898 0.23234 0.23842 Eigenvalues --- 0.24551 0.24784 0.25810 0.26122 0.27198 Eigenvalues --- 0.28829 0.29285 0.29918 0.30444 0.31093 Eigenvalues --- 0.32863 0.33287 0.33736 0.34437 0.36387 Eigenvalues --- 0.36999 0.37457 0.38089 0.38864 0.40221 Eigenvalues --- 0.40701 0.41910 0.42278 0.42998 0.43470 Eigenvalues --- 0.44059 0.45114 0.46096 0.46477 0.46736 Eigenvalues --- 0.46979 0.47526 0.47685 0.48218 0.49091 Eigenvalues --- 0.49266 0.49837 0.50726 0.51040 0.51223 Eigenvalues --- 0.51641 0.54411 0.54810 0.55821 0.56024 Eigenvalues --- 0.57158 0.58742 0.60398 0.60597 0.61122 Eigenvalues --- 0.62875 0.63211 0.64280 0.65038 0.68154 Eigenvalues --- 0.70692 0.74882 1.34057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.56318842D-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: 0.98229 0.01771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 0.00000 2.48332 R13 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0.00000 3.13901 D97 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13925 0.00000 -0.00000 0.00000 0.00000 3.13925 D100 0.00540 0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13456 0.00000 -0.00000 0.00000 0.00000 3.13456 D102 -0.01707 0.00000 -0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03259 -0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 -0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 -0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 0.00000 -0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 -0.00000 0.00000 0.00000 -0.00627 D118 3.12993 -0.00000 -0.00000 0.00000 0.00000 3.12993 D119 -3.13917 0.00000 0.00000 -0.00000 0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 -0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 -0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.840501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904997 8.064258 6.675680 2 9 0 -1.752088 11.004199 3.035850 3 9 0 2.296314 9.258787 -0.100033 4 8 0 1.182298 8.323110 4.443768 5 7 0 1.088872 11.261551 5.002159 6 7 0 2.345380 11.047031 5.440352 7 7 0 2.230185 12.965969 4.247758 8 7 0 -0.469176 7.321271 6.504812 9 7 0 3.560771 4.031858 12.060180 10 6 0 2.985822 12.095762 4.963106 11 6 0 1.043372 12.403343 4.290503 12 6 0 0.041206 10.303148 5.229383 13 6 0 0.060701 9.131447 4.219258 14 6 0 -1.251241 8.299386 4.378404 15 6 0 -1.236364 7.070978 3.468123 16 6 0 -1.416647 7.872528 5.805724 17 6 0 -2.172764 7.350928 8.051044 18 6 0 -0.872585 7.022499 7.785898 19 6 0 2.813048 4.542570 11.337327 20 6 0 0.073907 6.393684 8.712181 21 6 0 -0.174363 6.353310 10.086973 22 6 0 0.717538 5.746423 10.949451 23 6 0 1.888253 5.170110 10.448214 24 6 0 2.150202 5.213597 9.076946 25 6 0 1.249509 5.820113 8.221399 26 6 0 0.169079 9.642184 2.794993 27 6 0 1.207092 9.217000 1.972980 28 6 0 1.289286 9.684017 0.674067 29 6 0 0.369474 10.570370 0.144968 30 6 0 -0.666698 11.007041 0.957907 31 6 0 -0.744669 10.537903 2.253326 32 1 0 4.037239 12.242223 5.144336 33 1 0 0.133767 12.770097 3.844085 34 1 0 1.064419 7.914945 5.314800 35 1 0 -2.087820 8.945207 4.109637 36 1 0 -2.732575 7.191857 8.956072 37 1 0 -1.064064 6.817154 10.490091 38 1 0 0.522150 5.721124 12.011688 39 1 0 3.056761 4.769702 8.691769 40 1 0 1.444456 5.849715 7.159630 41 1 0 1.945716 8.532845 2.358653 42 1 0 0.472458 10.911529 -0.874155 43 1 0 -1.409211 11.707129 0.604458 44 1 0 -0.910995 10.826169 5.183060 45 1 0 0.174133 9.901059 6.231359 46 1 0 -0.369852 6.455000 3.699076 47 1 0 -2.138619 6.477996 3.608785 48 1 0 -1.178039 7.372883 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818799 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664163 4.216764 4.771022 0.000000 5 N 5.382783 3.464629 5.612606 2.992485 0.000000 6 N 6.163557 4.751075 5.822035 3.125009 1.347904 7 N 7.502777 4.601713 5.714093 4.763677 2.185579 8 N 2.552343 5.219533 7.417942 2.824703 4.495696 9 N 9.330555 12.580881 13.296255 9.059895 10.401654 10 C 7.340824 5.230069 5.844589 4.213706 2.072644 11 C 6.332957 3.368436 5.543907 4.085473 1.346184 12 C 3.972973 2.918726 5.880380 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749581 3.990372 5.477049 2.893034 5.031987 16 C 1.734580 4.194293 7.112367 2.968580 4.290550 17 C 1.713660 6.218965 9.489606 5.021356 5.935229 18 C 2.539399 6.260226 8.788106 4.133276 5.437470 19 C 8.174918 11.467679 12.382363 8.029507 9.394246 20 C 3.976433 7.537363 9.529061 4.813581 6.204075 21 C 4.692614 8.592923 10.877551 6.129144 7.179271 22 C 6.063022 9.816738 11.701296 7.012790 8.119409 23 C 6.751545 10.110976 11.320305 6.818589 8.210005 24 C 6.280715 9.233298 10.030047 5.663236 7.369401 25 C 4.968436 7.923021 9.064574 4.532109 6.324442 26 C 5.196107 2.367273 3.612935 2.342014 2.887897 27 C 6.352439 3.616700 2.342122 2.627631 3.656513 28 C 7.499000 4.070732 1.339461 4.009260 4.610983 29 C 7.723533 3.611985 2.343712 4.918388 4.958585 30 C 6.809029 2.344339 3.599315 4.772159 4.416194 31 C 5.508462 1.358186 4.052408 3.662861 3.382547 32 H 8.245912 6.284484 6.279739 4.899075 3.110435 33 H 6.276698 2.707044 5.706309 4.608115 2.128161 34 H 4.198876 4.761284 5.713483 0.969119 3.361267 35 H 2.833448 2.346313 6.086072 3.345492 4.031553 36 H 2.447652 7.109455 10.562905 6.080038 6.841002 37 H 4.415205 8.577321 11.375607 6.623600 7.382764 38 H 6.760813 10.660615 12.741919 8.029915 8.952709 39 H 7.103610 9.694505 9.900806 5.846865 7.722041 40 H 4.904707 7.334315 8.065366 3.682705 5.836874 41 H 6.510431 4.498883 2.587478 2.230359 3.894630 42 H 8.747237 4.499481 2.580169 5.956853 5.918914 43 H 7.236548 2.554083 4.496844 5.736533 5.077276 44 H 3.719155 2.312930 6.376095 3.345704 2.054690 45 H 3.612797 3.890826 6.708405 2.588784 2.049053 46 H 4.228102 4.800590 5.422443 2.540389 5.189301 47 H 3.536864 4.578665 6.415353 3.889747 5.936378 48 H 4.640891 3.726990 4.690211 3.248680 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789163 6.651575 0.000000 9 N 9.721725 11.942476 7.610705 0.000000 10 C 1.318245 1.356455 6.091768 10.757583 0.000000 11 C 2.203851 1.314115 5.746165 11.695594 2.078488 12 C 2.430450 3.584108 3.283108 9.918478 3.457620 13 C 3.221846 4.405795 2.963319 9.986809 4.230462 14 C 4.648974 5.823606 2.467781 10.018829 5.719008 15 C 5.703295 6.883002 3.142085 10.299135 6.731292 16 C 4.935971 6.455213 1.300119 8.868126 6.158527 17 C 6.394569 8.085766 2.300854 7.743567 7.658970 18 C 5.661602 7.580926 1.375931 6.846025 6.970901 19 C 8.792101 11.025215 6.468955 1.158634 9.884901 20 C 6.125201 8.232589 2.455165 5.380106 7.419468 21 C 7.069031 9.143606 3.722330 4.820157 8.319648 22 C 7.816423 9.966074 4.862433 3.501061 9.016405 23 C 7.734717 9.966844 5.073006 2.586768 8.902569 24 C 6.876908 9.133823 4.233120 3.505124 8.061399 25 C 6.021281 8.234974 2.855525 4.824523 7.281142 26 C 3.702405 4.172077 4.422302 11.350023 4.319120 27 C 4.082570 4.502899 5.190487 11.583484 4.515751 28 C 5.068591 4.942445 6.532407 12.913176 5.204863 29 C 5.672081 5.102355 7.190799 13.960973 5.690918 30 C 5.400604 4.801296 6.662737 13.776252 5.528819 31 C 4.468193 4.327010 5.338328 12.531553 4.866867 32 H 2.092486 2.143154 6.809878 10.745511 1.076928 33 H 3.226183 2.143895 6.093661 12.474189 3.137062 34 H 3.386234 5.292488 2.029899 8.173756 4.614619 35 H 5.083476 5.901759 3.315726 10.920564 6.032931 36 H 7.280679 8.951959 3.338923 7.695927 8.525969 37 H 7.417279 9.360915 4.060847 5.622469 8.649443 38 H 8.652855 10.755638 5.819698 3.476952 9.817749 39 H 7.105113 9.360088 4.870885 3.484914 8.220652 40 H 5.547943 7.729000 2.501250 5.639041 6.798062 41 H 3.997215 4.827238 4.948762 10.816049 4.534245 42 H 6.587807 5.791746 8.259889 14.972126 6.464752 43 H 6.157805 5.301275 7.411720 14.657561 6.202030 44 H 3.273982 3.914146 3.771809 10.651485 4.104319 45 H 2.579390 4.189951 2.672813 8.938232 3.785603 46 H 5.611709 7.032351 2.938102 9.551412 6.684050 47 H 6.658600 7.847835 3.447481 10.482972 7.723560 48 H 5.917155 6.798896 4.142324 11.246170 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857271 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892303 2.506852 1.498936 2.477774 17 C 7.071923 4.645324 4.779246 3.903468 4.685976 18 C 6.696429 4.258338 4.247305 3.658529 4.333343 19 C 10.704262 8.841626 8.905061 8.891497 9.204073 20 C 7.523768 5.235920 5.261356 4.916232 5.447538 21 C 8.466690 6.264493 6.496413 6.126552 6.741815 22 C 9.421376 7.344409 7.562097 7.319315 7.844899 23 C 9.536817 7.549561 7.604737 7.516075 7.880241 24 C 8.707902 6.719758 6.581238 6.570251 6.810109 25 C 7.670290 5.523564 5.328727 5.212404 5.507981 26 C 3.259591 2.525762 1.516947 2.515473 3.006572 27 C 3.943412 3.625350 2.523350 3.559702 3.579294 28 C 4.531426 4.763605 3.792511 4.700382 4.584064 29 C 4.582509 5.102003 4.331937 5.070115 5.086042 30 C 3.997524 4.386581 3.831889 4.401464 4.703009 31 C 3.290448 3.087009 2.547868 3.127864 3.706355 32 H 3.117408 4.442469 5.132792 6.640831 7.573795 33 H 1.077581 2.830804 3.658670 4.710732 5.873548 34 H 4.603839 2.599572 1.920297 2.527235 3.068567 35 H 4.668595 2.762351 2.159362 1.090497 2.156212 36 H 7.948893 5.591262 5.831107 4.937208 5.689538 37 H 8.607072 6.406936 6.778229 6.291643 7.028666 38 H 10.224500 8.199141 8.518521 8.249810 8.826492 39 H 9.038658 7.190321 6.928532 7.044336 7.142358 40 H 7.165389 5.052528 4.618477 4.582891 4.722870 41 H 4.418939 3.873270 2.715411 3.788724 3.673366 42 H 5.406029 6.148925 5.411201 6.114229 6.043616 43 H 4.481832 5.046266 4.675635 5.087272 5.452005 44 H 2.665274 1.087374 2.178346 2.673550 4.141055 45 H 3.283888 1.087797 2.157248 2.833812 4.199326 46 H 6.142457 4.161617 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807266 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466034 4.221482 0.000000 21 C 4.709606 3.022227 2.496052 3.710362 1.397613 22 C 5.960956 4.396481 3.763632 2.447626 2.416317 23 C 6.306992 5.195600 4.259284 1.428136 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712920 1.397101 26 C 3.835455 6.193557 5.732098 10.294081 6.750920 27 C 4.835446 7.200591 6.552168 10.588692 7.394055 28 C 6.077621 8.476372 7.895284 11.935722 8.770103 29 C 6.520180 8.906953 8.515510 12.945050 9.535680 30 C 5.821420 8.120836 7.908250 12.713394 9.053193 31 C 4.491694 6.768294 6.556202 11.450784 7.717605 32 H 7.019726 8.422461 7.637391 9.956728 7.914728 33 H 5.498908 7.237816 7.041698 11.446372 8.022504 34 H 2.529525 4.276038 3.264165 7.120495 3.851953 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814709 2.731864 2.718730 4.574226 2.152968 38 H 6.848464 5.060190 4.636395 2.663075 3.397058 39 H 6.161832 5.866958 4.619032 2.666451 3.396344 40 H 3.756427 4.016534 2.671388 4.586374 2.141196 41 H 4.860433 7.124754 6.299124 9.863628 6.960388 42 H 7.577931 9.966657 9.588025 13.970050 10.605074 43 H 6.461996 8.660897 8.591089 13.577661 9.806503 44 H 3.060619 4.679176 4.609137 9.551289 5.750795 45 H 2.612793 3.914377 3.434868 7.858001 4.297231 46 H 2.746477 4.795081 4.156551 8.493004 5.033081 47 H 2.700463 4.527343 4.398590 9.380578 5.563005 48 H 3.426835 5.714413 5.382092 10.168005 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006723 9.053891 9.029219 7.937264 6.724689 27 C 8.714701 9.636472 9.416522 8.208716 7.112200 28 C 10.091515 11.018850 10.782767 9.556893 8.479007 29 C 10.813085 11.837587 11.731427 10.566278 9.411065 30 C 10.258628 11.376342 11.430812 10.364251 9.128767 31 C 8.899556 10.035882 10.144046 9.126352 7.864616 32 H 8.766216 9.322831 9.097475 8.272117 7.647434 33 H 8.957888 10.007947 10.220203 9.410076 8.289031 34 H 5.171742 6.047487 5.879180 4.757094 3.587603 35 H 6.790272 8.055141 8.380816 7.520631 6.149029 36 H 2.920026 4.238646 5.259848 5.269690 4.275327 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304941 9.114515 8.760838 7.496312 6.497339 42 H 11.888737 12.904884 12.773582 11.589032 10.452532 43 H 10.959303 12.127323 12.268065 11.252486 9.987169 44 H 6.678133 7.855393 8.218798 7.485602 6.241785 45 H 5.251069 6.310046 6.565208 5.828766 4.665920 46 H 6.391697 7.365625 7.231932 6.067391 4.845289 47 H 6.770581 7.910639 8.043883 7.063531 5.760940 48 H 7.795468 8.883879 8.868128 7.746128 6.474171 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219414 5.217203 5.837720 6.421937 6.417078 33 H 3.299345 4.156627 4.572540 4.310199 3.475504 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025437 36 H 7.237582 8.269568 9.538231 9.933409 9.099128 37 H 8.289510 9.135567 10.493403 11.097893 10.419961 38 H 10.022316 10.652039 12.034728 12.820200 12.310172 39 H 8.176293 8.266914 9.568596 10.673194 10.610427 40 H 5.921103 6.188399 7.535813 8.523242 8.337646 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236073 45 H 3.446107 4.434944 5.672228 6.126197 5.453393 46 H 3.356480 3.618674 4.725460 5.487673 5.321955 47 H 3.999977 4.622962 5.535493 5.919129 5.450317 48 H 2.664986 3.048435 3.806706 4.220465 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842029 0.000000 33 H 2.878342 4.148060 0.000000 34 H 4.418748 5.252813 5.157675 0.000000 35 H 2.790453 7.032586 4.431224 3.528522 0.000000 36 H 7.750781 9.266387 8.091050 5.310262 5.194024 37 H 9.043799 9.166884 9.002318 5.702563 6.803446 38 H 10.955903 10.101539 10.795767 7.067900 8.924632 39 H 9.443335 8.329717 9.800523 5.026520 8.055898 40 H 7.130442 7.186661 7.784756 2.795175 5.600134 41 H 3.357011 5.088614 4.841897 3.145996 4.416491 42 H 3.376704 7.120439 5.082398 6.901674 5.937981 43 H 2.127786 7.110602 3.742441 6.533516 4.513868 44 H 2.948577 5.147012 2.581325 3.520631 2.464787 45 H 4.132133 4.646101 3.732571 2.361639 3.245272 46 H 4.347503 7.416414 6.336806 2.607516 3.053049 47 H 4.501468 8.586353 6.694000 3.903174 2.518047 48 H 3.199103 7.636117 5.733029 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700327 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740901 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838703 10.154477 7.450103 5.522665 42 H 10.988247 12.176654 13.892002 11.657940 9.545074 43 H 9.585846 11.034343 13.026408 11.553243 9.242456 44 H 5.546350 6.652835 8.645550 8.045801 5.849793 45 H 4.817966 5.401889 7.141790 6.379184 4.346125 46 H 5.810459 6.836006 8.392482 6.285610 3.953924 47 H 5.427325 6.972953 8.846543 7.466390 5.083470 48 H 6.717023 8.086099 9.876452 7.999754 5.623566 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213782 4.689127 0.000000 45 H 4.473072 7.183201 6.118079 1.769820 0.000000 46 H 3.387629 6.440853 6.183995 4.647813 4.310882 47 H 4.739940 6.824272 6.074689 4.784560 4.893269 48 H 3.332809 5.111109 4.706332 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114453185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716427373 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000530 -0.000001631 -0.000001684 2 9 0.000000061 -0.000000584 -0.000000616 3 9 0.000002331 0.000001741 0.000001142 4 8 0.000000653 0.000000468 0.000000319 5 7 -0.000001058 0.000000335 0.000000768 6 7 -0.000001158 0.000000861 0.000001304 7 7 -0.000001288 0.000001057 0.000001569 8 7 0.000000125 -0.000000596 -0.000000544 9 7 -0.000001314 0.000000502 0.000000836 10 6 -0.000001416 0.000001390 0.000001884 11 6 -0.000001190 0.000000464 0.000000982 12 6 -0.000000694 -0.000000085 0.000000137 13 6 0.000000394 0.000000046 0.000000136 14 6 0.000000623 -0.000000537 -0.000000849 15 6 0.000001662 -0.000000489 -0.000001005 16 6 0.000000143 -0.000000797 -0.000000967 17 6 -0.000000734 -0.000001513 -0.000001416 18 6 -0.000000358 -0.000000935 -0.000000773 19 6 -0.000000835 0.000000130 0.000000874 20 6 -0.000000730 -0.000000578 -0.000000507 21 6 -0.000001297 -0.000000921 -0.000000607 22 6 -0.000001596 -0.000000580 -0.000000210 23 6 -0.000001031 -0.000000025 0.000000210 24 6 -0.000000275 0.000000287 0.000000241 25 6 -0.000000132 0.000000037 0.000000025 26 6 0.000000869 0.000000278 0.000000099 27 6 0.000001501 0.000000891 0.000000441 28 6 0.000001925 0.000001086 0.000000666 29 6 0.000001690 0.000000806 0.000000283 30 6 0.000001099 0.000000269 -0.000000173 31 6 0.000000537 0.000000036 -0.000000185 32 1 -0.000001587 0.000001693 0.000002347 33 1 -0.000001110 0.000000191 0.000000565 34 1 0.000000338 0.000000387 0.000000270 35 1 0.000000455 -0.000000876 -0.000001123 36 1 -0.000001146 -0.000001908 -0.000001698 37 1 -0.000001688 -0.000001402 -0.000000937 38 1 -0.000001948 -0.000000898 -0.000000302 39 1 0.000000120 0.000000725 0.000000787 40 1 0.000000357 0.000000239 0.000000147 41 1 0.000001479 0.000001228 0.000000806 42 1 0.000002053 0.000001016 0.000000455 43 1 0.000000971 -0.000000067 -0.000000383 44 1 -0.000000895 -0.000000470 -0.000000264 45 1 -0.000001016 -0.000000188 0.000000043 46 1 0.000001797 -0.000000041 -0.000000659 47 1 0.000001830 -0.000000819 -0.000001522 48 1 0.000002013 -0.000000219 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000037 Search for a local minimum. Step number 219 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 123 124 125 126 127 128 129 132 133 134 135 136 137 138 139 140 141 142 143 144 146 147 149 150 151 153 155 156 157 158 159 161 162 163 166 168 169 171 174 175 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 196 197 198 199 200 202 203 204 205 206 207 208 209 210 211 213 215 216 217 219 DE= 2.27D-12 DEPred=-1.84D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00184 0.00261 0.00283 0.00460 0.00629 Eigenvalues --- 0.00725 0.00769 0.01064 0.01378 0.01483 Eigenvalues --- 0.01535 0.01622 0.01855 0.01885 0.01949 Eigenvalues --- 0.01969 0.02006 0.02069 0.02125 0.02158 Eigenvalues --- 0.02172 0.02223 0.02238 0.02286 0.02299 Eigenvalues --- 0.02310 0.02365 0.02485 0.02581 0.02776 Eigenvalues --- 0.02990 0.03359 0.03880 0.03943 0.04476 Eigenvalues --- 0.04647 0.04864 0.05197 0.05331 0.05348 Eigenvalues --- 0.05418 0.05624 0.05707 0.06111 0.06835 Eigenvalues --- 0.07579 0.08241 0.08463 0.08921 0.11349 Eigenvalues --- 0.12020 0.12814 0.13355 0.13800 0.13919 Eigenvalues --- 0.13983 0.14259 0.14753 0.15035 0.15268 Eigenvalues --- 0.15464 0.15726 0.15789 0.15981 0.16266 Eigenvalues --- 0.17274 0.18582 0.18856 0.19275 0.20176 Eigenvalues --- 0.20695 0.20876 0.21004 0.21828 0.22099 Eigenvalues --- 0.22341 0.22418 0.22915 0.23305 0.23780 Eigenvalues --- 0.24470 0.24769 0.25399 0.25849 0.27328 Eigenvalues --- 0.28806 0.28971 0.30130 0.30491 0.31184 Eigenvalues --- 0.33583 0.33826 0.34362 0.35311 0.35957 Eigenvalues --- 0.36727 0.37538 0.38037 0.38499 0.41028 Eigenvalues --- 0.41205 0.41980 0.42594 0.43503 0.43823 Eigenvalues --- 0.44036 0.45189 0.46188 0.46596 0.47201 Eigenvalues --- 0.47361 0.47783 0.48157 0.48193 0.48807 Eigenvalues --- 0.49331 0.49840 0.50094 0.51183 0.51736 Eigenvalues --- 0.52876 0.54091 0.54996 0.55712 0.55902 Eigenvalues --- 0.58484 0.58764 0.59973 0.60982 0.61617 Eigenvalues --- 0.63176 0.63250 0.64089 0.66930 0.67219 Eigenvalues --- 0.70724 0.74797 1.34199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.26763414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83759702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 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-0.00296 D121 3.11709 -0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.959254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064252 6.675676 2 9 0 -1.752082 11.004202 3.035858 3 9 0 2.296311 9.258788 -0.100036 4 8 0 1.182299 8.323100 4.443764 5 7 0 1.088875 11.261547 5.002157 6 7 0 2.345389 11.047024 5.440330 7 7 0 2.230175 12.965975 4.247758 8 7 0 -0.469176 7.321268 6.504811 9 7 0 3.560772 4.031871 12.060186 10 6 0 2.985824 12.095762 4.963086 11 6 0 1.043364 12.403347 4.290515 12 6 0 0.041213 10.303141 5.229385 13 6 0 0.060704 9.131442 4.219258 14 6 0 -1.251240 8.299384 4.378403 15 6 0 -1.236367 7.070977 3.468121 16 6 0 -1.416648 7.872525 5.805722 17 6 0 -2.172767 7.350923 8.051040 18 6 0 -0.872588 7.022495 7.785897 19 6 0 2.813048 4.542580 11.337333 20 6 0 0.073904 6.393683 8.712180 21 6 0 -0.174367 6.353310 10.086972 22 6 0 0.717535 5.746426 10.949452 23 6 0 1.888252 5.170115 10.448217 24 6 0 2.150202 5.213600 9.076949 25 6 0 1.249508 5.820114 8.221401 26 6 0 0.169081 9.642183 2.794994 27 6 0 1.207092 9.216998 1.972979 28 6 0 1.289286 9.684020 0.674067 29 6 0 0.369477 10.570377 0.144973 30 6 0 -0.666693 11.007048 0.957914 31 6 0 -0.744664 10.537906 2.253331 32 1 0 4.037243 12.242221 5.144304 33 1 0 0.133752 12.770104 3.844112 34 1 0 1.064421 7.914937 5.314797 35 1 0 -2.087817 8.945207 4.109636 36 1 0 -2.732580 7.191851 8.956068 37 1 0 -1.064070 6.817152 10.490089 38 1 0 0.522146 5.721129 12.011689 39 1 0 3.056763 4.769708 8.691774 40 1 0 1.444456 5.849714 7.159631 41 1 0 1.945714 8.532840 2.358648 42 1 0 0.472460 10.911540 -0.874149 43 1 0 -1.409205 11.707140 0.604468 44 1 0 -0.910989 10.826160 5.183069 45 1 0 0.174146 9.901050 6.231360 46 1 0 -0.369858 6.454995 3.699074 47 1 0 -2.138625 6.477999 3.608781 48 1 0 -1.178039 7.372883 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664166 4.216764 4.771022 0.000000 5 N 5.382787 3.464620 5.612603 2.992491 0.000000 6 N 6.163569 4.751062 5.822014 3.125009 1.347904 7 N 7.502778 4.601698 5.714098 4.763690 2.185579 8 N 2.552343 5.219529 7.417945 2.824704 4.495697 9 N 9.330555 12.580871 13.296260 9.059894 10.401648 10 C 7.340833 5.230053 5.844574 4.213712 2.072645 11 C 6.332954 3.368425 5.543921 4.085486 1.346184 12 C 3.972977 2.918724 5.880380 2.416576 1.437975 13 C 3.996033 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749579 3.990373 5.477050 2.893033 5.031987 16 C 1.734580 4.194290 7.112367 2.968581 4.290552 17 C 1.713660 6.218962 9.489608 5.021359 5.935233 18 C 2.539399 6.260221 8.788109 4.133278 5.437472 19 C 8.174918 11.467670 12.382368 8.029506 9.394240 20 C 3.976433 7.537357 9.529065 4.813582 6.204075 21 C 4.692614 8.592916 10.877554 6.129145 7.179271 22 C 6.063022 9.816730 11.701299 7.012791 8.119407 23 C 6.751545 10.110968 11.320309 6.818588 8.210002 24 C 6.280715 9.233291 10.030052 5.663235 7.369397 25 C 4.968436 7.923015 9.064579 4.532108 6.324440 26 C 5.196107 2.367273 3.612935 2.342014 2.887893 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.498999 4.070732 1.339461 4.009260 4.610978 29 C 7.723532 3.611985 2.343712 4.918388 4.958577 30 C 6.809028 2.344339 3.599315 4.772158 4.416184 31 C 5.508461 1.358186 4.052408 3.662861 3.382538 32 H 8.245924 6.284466 6.279714 4.899078 3.110434 33 H 6.276688 2.707038 5.706339 4.608131 2.128161 34 H 4.198880 4.761283 5.713484 0.969119 3.361271 35 H 2.833448 2.346312 6.086071 3.345492 4.031550 36 H 2.447652 7.109451 10.562906 6.080040 6.841006 37 H 4.415204 8.577314 11.375610 6.623602 7.382766 38 H 6.760813 10.660606 12.741922 8.029916 8.952707 39 H 7.103611 9.694499 9.900811 5.846863 7.722036 40 H 4.904707 7.334310 8.065371 3.682703 5.836872 41 H 6.510432 4.498882 2.587479 2.230359 3.894631 42 H 8.747236 4.499481 2.580169 5.956852 5.918905 43 H 7.236546 2.554084 4.496844 5.736533 5.077265 44 H 3.719152 2.312931 6.376098 3.345704 2.054689 45 H 3.612808 3.890827 6.708402 2.588782 2.049054 46 H 4.228098 4.800593 5.422448 2.540388 5.189304 47 H 3.536860 4.578665 6.415354 3.889747 5.936378 48 H 4.640889 3.726993 4.690210 3.248676 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789170 6.651578 0.000000 9 N 9.721729 11.942476 7.610704 0.000000 10 C 1.318245 1.356455 6.091775 10.757590 0.000000 11 C 2.203850 1.314115 5.746164 11.695587 2.078487 12 C 2.430451 3.584108 3.283104 9.918466 3.457621 13 C 3.221841 4.405798 2.963318 9.986804 4.230461 14 C 4.648973 5.823606 2.467781 10.018829 5.719007 15 C 5.703292 6.883004 3.142087 10.299140 6.731291 16 C 4.935978 6.455215 1.300120 8.868126 6.158532 17 C 6.394584 8.085769 2.300854 7.743567 7.658983 18 C 5.661615 7.580930 1.375931 6.846025 6.970913 19 C 8.792106 11.025216 6.468955 1.158634 9.884909 20 C 6.125213 8.232593 2.455165 5.380107 7.419481 21 C 7.069046 9.143609 3.722330 4.820157 8.319662 22 C 7.816436 9.966075 4.862432 3.501061 9.016417 23 C 7.734724 9.966846 5.073005 2.586768 8.902579 24 C 6.876912 9.133826 4.233120 3.505125 8.061407 25 C 6.021287 8.234979 2.855525 4.824524 7.281151 26 C 3.702390 4.172076 4.422302 11.350020 4.319110 27 C 4.082553 4.502904 5.190488 11.583485 4.515740 28 C 5.068570 4.942446 6.532408 12.913178 5.204846 29 C 5.672057 5.102346 7.190799 13.960972 5.690895 30 C 5.400582 4.801282 6.662736 13.776248 5.528795 31 C 4.468176 4.327000 5.338327 12.531548 4.866850 32 H 2.092486 2.143154 6.809888 10.745525 1.076927 33 H 3.226183 2.143895 6.093657 12.474176 3.137061 34 H 3.386238 5.292498 2.029901 8.173754 4.614627 35 H 5.083473 5.901754 3.315726 10.920562 6.032926 36 H 7.280696 8.951962 3.338923 7.695927 8.525983 37 H 7.417297 9.360917 4.060847 5.622469 8.649458 38 H 8.652868 10.755639 5.819697 3.476952 9.817762 39 H 7.105114 9.360092 4.870885 3.484914 8.220658 40 H 5.547946 7.729005 2.501250 5.639042 6.798069 41 H 3.997202 4.827250 4.948764 10.816052 4.534240 42 H 6.587782 5.791736 8.259890 14.972126 6.464727 43 H 6.157783 5.301256 7.411718 14.657555 6.202004 44 H 3.273983 3.914144 3.771799 10.651467 4.104318 45 H 2.579395 4.189951 2.672810 8.938217 3.785605 46 H 5.611708 7.032360 2.938104 9.551418 6.684054 47 H 6.658599 7.847836 3.447485 10.482983 7.723560 48 H 5.917146 6.798897 4.142325 11.246174 6.789015 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417025 1.547131 0.000000 14 C 4.702705 2.531727 1.561680 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892303 2.506852 1.498936 2.477774 17 C 7.071919 4.645324 4.779247 3.903468 4.685975 18 C 6.696427 4.258335 4.247305 3.658529 4.333344 19 C 10.704255 8.841615 8.905057 8.891497 9.204077 20 C 7.523765 5.235914 5.261355 4.916232 5.447540 21 C 8.466684 6.264487 6.496411 6.126551 6.741816 22 C 9.421369 7.344401 7.562094 7.319314 7.844901 23 C 9.536811 7.549551 7.604733 7.516075 7.880245 24 C 8.707898 6.719747 6.581234 6.570251 6.810113 25 C 7.670288 5.523556 5.328724 5.212404 5.507985 26 C 3.259598 2.525762 1.516947 2.515473 3.006574 27 C 3.943424 3.625350 2.523350 3.559702 3.579295 28 C 4.531436 4.763604 3.792511 4.700382 4.584066 29 C 4.582513 5.102002 4.331937 5.070114 5.086045 30 C 3.997520 4.386579 3.831889 4.401464 4.703013 31 C 3.290445 3.087007 2.547868 3.127863 3.706358 32 H 3.117407 4.442469 5.132789 6.640830 7.573792 33 H 1.077581 2.830804 3.658679 4.710733 5.873555 34 H 4.603848 2.599571 1.920296 2.527236 3.068567 35 H 4.668591 2.762352 2.159362 1.090497 2.156212 36 H 7.948889 5.591263 5.831108 4.937207 5.689536 37 H 8.607065 6.406932 6.778228 6.291642 7.028666 38 H 10.224492 8.199133 8.518518 8.249810 8.826495 39 H 9.038656 7.190311 6.928528 7.044337 7.142364 40 H 7.165389 5.052519 4.618474 4.582891 4.722874 41 H 4.418955 3.873270 2.715411 3.788724 3.673366 42 H 5.406031 6.148923 5.411200 6.114229 6.043619 43 H 4.481823 5.046264 4.675635 5.087272 5.452008 44 H 2.665270 1.087374 2.178346 2.673547 4.141053 45 H 3.283886 1.087797 2.157248 2.833815 4.199327 46 H 6.142466 4.161617 2.760316 2.154088 1.087939 47 H 6.760145 4.691456 3.500070 2.167306 1.088796 48 H 5.807270 4.235994 2.801833 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712921 1.397101 26 C 3.835454 6.193557 5.732098 10.294078 6.750919 27 C 4.835447 7.200592 6.552170 10.588692 7.394056 28 C 6.077621 8.476373 7.895286 11.935723 8.770105 29 C 6.520179 8.906952 8.515510 12.945049 9.535680 30 C 5.821418 8.120834 7.908249 12.713390 9.053191 31 C 4.491693 6.768292 6.556200 11.450779 7.717602 32 H 7.019733 8.422479 7.637407 9.956743 7.914746 33 H 5.498903 7.237804 7.041690 11.446359 8.022495 34 H 2.529528 4.276042 3.264168 7.120493 3.851955 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927952 37 H 4.814708 2.731864 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397058 39 H 6.161832 5.866958 4.619033 2.666451 3.396345 40 H 3.756428 4.016534 2.671388 4.586375 2.141197 41 H 4.860434 7.124756 6.299126 9.863631 6.960391 42 H 7.577930 9.966656 9.588025 13.970050 10.605074 43 H 6.461995 8.660895 8.591087 13.577655 9.806500 44 H 3.060612 4.679169 4.609127 9.551272 5.750782 45 H 2.612797 3.914382 3.434867 7.857987 4.297225 46 H 2.746476 4.795079 4.156551 8.493010 5.033083 47 H 2.700464 4.527343 4.398593 9.380587 5.563010 48 H 3.426835 5.714412 5.382092 10.168009 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006721 9.053889 9.029217 7.937262 6.724687 27 C 8.714702 9.636473 9.416523 8.208718 7.112201 28 C 10.091516 11.018851 10.782769 9.556895 8.479010 29 C 10.813084 11.837585 11.731426 10.566278 9.411065 30 C 10.258624 11.376338 11.430808 10.364249 9.128765 31 C 8.899552 10.035877 10.144042 9.126349 7.864614 32 H 8.766237 9.322852 9.097491 8.272130 7.647448 33 H 8.957873 10.007932 10.220191 9.410069 8.289025 34 H 5.171744 6.047488 5.879179 4.757092 3.587602 35 H 6.790271 8.055140 8.380815 7.520631 6.149029 36 H 2.920026 4.238646 5.259849 5.269691 4.275327 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304944 9.114518 8.760841 7.496314 6.497342 42 H 11.888736 12.904883 12.773582 11.589033 10.452534 43 H 10.959298 12.127317 12.268061 11.252483 9.987167 44 H 6.678119 7.855378 8.218782 7.485587 6.241771 45 H 5.251064 6.310037 6.565195 5.828752 4.665909 46 H 6.391698 7.365628 7.231937 6.067396 4.845293 47 H 6.770585 7.910645 8.043891 7.063540 5.760948 48 H 7.795469 8.883881 8.868131 7.746131 6.474173 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219399 5.217186 5.837695 6.421907 6.417049 33 H 3.299362 4.156653 4.572567 4.310221 3.475517 34 H 3.183460 3.589355 4.971578 5.853323 5.616078 35 H 2.703267 3.936446 4.873788 4.939436 4.025436 36 H 7.237582 8.269569 9.538231 9.933408 9.099125 37 H 8.289508 9.135568 10.493403 11.097891 10.419957 38 H 10.022314 10.652040 12.034728 12.820198 12.310167 39 H 8.176291 8.266916 9.568598 10.673195 10.610426 40 H 5.921102 6.188401 7.535816 8.523243 8.337646 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168975 5.145561 5.204559 4.236075 45 H 3.446106 4.434942 5.672226 6.126195 5.453391 46 H 3.356484 3.618679 4.725466 5.487679 5.321960 47 H 3.999977 4.622963 5.535494 5.919130 5.450318 48 H 2.664986 3.048435 3.806706 4.220468 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842007 0.000000 33 H 2.878352 4.148060 0.000000 34 H 4.418748 5.252821 5.157685 0.000000 35 H 2.790451 7.032581 4.431220 3.528523 0.000000 36 H 7.750779 9.266407 8.091036 5.310266 5.194023 37 H 9.043794 9.166908 9.002301 5.702566 6.803444 38 H 10.955898 10.101561 10.795750 7.067901 8.924630 39 H 9.443332 8.329727 9.800519 5.026517 8.055898 40 H 7.130440 7.186671 7.784755 2.795172 5.600134 41 H 3.357011 5.088603 4.841923 3.145997 4.416490 42 H 3.376704 7.120405 5.082418 6.901674 5.937980 43 H 2.127786 7.110570 3.742446 6.533516 4.513867 44 H 2.948579 5.147012 2.581319 3.520628 2.464785 45 H 4.132132 4.646105 3.732567 2.361635 3.245277 46 H 4.347507 7.416415 6.336818 2.607517 3.053049 47 H 4.501468 8.586351 6.694002 3.903176 2.518046 48 H 3.199106 7.636107 5.733040 3.698601 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740901 4.280255 4.940613 2.472531 0.000000 41 H 8.198209 8.838705 10.154480 7.450106 5.522668 42 H 10.988245 12.176652 13.892000 11.657942 9.545077 43 H 9.585843 11.034338 13.026402 11.553240 9.242456 44 H 5.546343 6.652822 8.645535 8.045787 5.849781 45 H 4.817972 5.401887 7.141782 6.379168 4.346113 46 H 5.810456 6.836006 8.392485 6.285617 3.953929 47 H 5.427324 6.972955 8.846548 7.466400 5.083478 48 H 6.717023 8.086099 9.876453 7.999758 5.623569 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213784 4.689129 0.000000 45 H 4.473069 7.183198 6.118078 1.769820 0.000000 46 H 3.387633 6.440859 6.184001 4.647812 4.310882 47 H 4.739940 6.824274 6.074691 4.784556 4.893272 48 H 3.332806 5.111112 4.706337 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116764875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718739017 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000009 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000446 -0.000001619 -0.000001674 2 9 0.000000079 -0.000000577 -0.000000645 3 9 0.000002382 0.000001752 0.000001110 4 8 0.000000588 0.000000496 0.000000590 5 7 -0.000000917 0.000000488 0.000000800 6 7 -0.000001077 0.000000973 0.000001343 7 7 -0.000001412 0.000001060 0.000001559 8 7 -0.000000060 -0.000000452 -0.000000676 9 7 -0.000001204 0.000000491 0.000000916 10 6 -0.000001445 0.000001088 0.000002002 11 6 -0.000001250 0.000000415 0.000000856 12 6 -0.000000543 -0.000000046 0.000000182 13 6 0.000000196 -0.000000021 -0.000000148 14 6 0.000000608 -0.000000523 -0.000000822 15 6 0.000001576 -0.000000433 -0.000001008 16 6 0.000000279 -0.000000950 -0.000000837 17 6 -0.000000859 -0.000001493 -0.000001407 18 6 -0.000000356 -0.000000872 -0.000000898 19 6 -0.000001242 0.000000251 0.000000541 20 6 -0.000000505 -0.000000655 -0.000000598 21 6 -0.000001355 -0.000000937 -0.000000491 22 6 -0.000001313 -0.000000727 -0.000000205 23 6 -0.000000817 -0.000000050 0.000000119 24 6 -0.000000379 0.000000305 0.000000520 25 6 -0.000000034 -0.000000053 0.000000117 26 6 0.000000894 0.000000267 0.000000127 27 6 0.000001464 0.000000863 0.000000552 28 6 0.000001860 0.000001114 0.000000611 29 6 0.000001755 0.000000815 0.000000268 30 6 0.000001060 0.000000232 -0.000000128 31 6 0.000000577 0.000000083 -0.000000222 32 1 -0.000001509 0.000001746 0.000002389 33 1 -0.000001184 0.000000181 0.000000467 34 1 0.000000363 0.000000410 0.000000132 35 1 0.000000535 -0.000000916 -0.000001123 36 1 -0.000001146 -0.000001924 -0.000001669 37 1 -0.000001757 -0.000001346 -0.000000921 38 1 -0.000001983 -0.000000877 -0.000000322 39 1 -0.000000003 0.000000787 0.000000799 40 1 0.000000343 0.000000243 0.000000207 41 1 0.000001495 0.000001238 0.000000770 42 1 0.000002044 0.000001005 0.000000438 43 1 0.000000945 -0.000000060 -0.000000389 44 1 -0.000000974 -0.000000471 -0.000000283 45 1 -0.000001002 -0.000000213 0.000000158 46 1 0.000001789 -0.000000042 -0.000000674 47 1 0.000001920 -0.000000792 -0.000001534 48 1 0.000002022 -0.000000255 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000047 Search for a local minimum. Step number 220 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 123 124 125 126 127 128 129 132 133 134 135 136 137 139 140 141 142 143 144 145 146 147 149 151 153 154 155 156 157 158 159 160 161 162 163 164 166 168 169 171 173 174 175 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 213 215 216 217 219 220 DE= 4.46D-11 DEPred=-2.96D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00174 0.00307 0.00446 0.00588 0.00667 Eigenvalues --- 0.00756 0.00798 0.01083 0.01426 0.01461 Eigenvalues --- 0.01623 0.01642 0.01848 0.01929 0.01934 Eigenvalues --- 0.01993 0.02031 0.02071 0.02137 0.02145 Eigenvalues --- 0.02166 0.02195 0.02244 0.02292 0.02293 Eigenvalues --- 0.02334 0.02368 0.02507 0.02567 0.02823 Eigenvalues --- 0.02968 0.03575 0.03948 0.04100 0.04417 Eigenvalues --- 0.04665 0.04916 0.05052 0.05282 0.05395 Eigenvalues --- 0.05469 0.05654 0.05735 0.06217 0.06927 Eigenvalues --- 0.07660 0.08246 0.08440 0.09207 0.11544 Eigenvalues --- 0.12016 0.12782 0.13237 0.13565 0.13821 Eigenvalues --- 0.13900 0.14377 0.14716 0.15076 0.15381 Eigenvalues --- 0.15525 0.15721 0.15897 0.16108 0.16293 Eigenvalues --- 0.17670 0.18598 0.18846 0.19339 0.20466 Eigenvalues --- 0.20527 0.21078 0.21289 0.21836 0.22250 Eigenvalues --- 0.22415 0.22533 0.22754 0.23412 0.23943 Eigenvalues --- 0.24749 0.24811 0.25671 0.25865 0.26993 Eigenvalues --- 0.28602 0.29000 0.29980 0.30371 0.30846 Eigenvalues --- 0.32174 0.33940 0.34260 0.35542 0.36957 Eigenvalues --- 0.37058 0.37648 0.38015 0.38917 0.41603 Eigenvalues --- 0.42068 0.42441 0.43245 0.43363 0.44182 Eigenvalues --- 0.44671 0.45324 0.46004 0.46842 0.47036 Eigenvalues --- 0.47173 0.47803 0.48434 0.48537 0.49064 Eigenvalues --- 0.49191 0.49657 0.50211 0.51124 0.51195 Eigenvalues --- 0.52526 0.53812 0.55020 0.55561 0.55989 Eigenvalues --- 0.56475 0.58613 0.59942 0.60601 0.61165 Eigenvalues --- 0.62361 0.63333 0.63427 0.64256 0.67157 Eigenvalues --- 0.70732 0.74728 1.34027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.46627658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73621570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92039 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.384258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064255 6.675678 2 9 0 -1.752087 11.004199 3.035853 3 9 0 2.296315 9.258790 -0.100032 4 8 0 1.182298 8.323106 4.443767 5 7 0 1.088872 11.261550 5.002157 6 7 0 2.345383 11.047028 5.440342 7 7 0 2.230179 12.965972 4.247758 8 7 0 -0.469176 7.321269 6.504811 9 7 0 3.560772 4.031863 12.060182 10 6 0 2.985822 12.095763 4.963097 11 6 0 1.043368 12.403344 4.290507 12 6 0 0.041207 10.303145 5.229383 13 6 0 0.060702 9.131445 4.219258 14 6 0 -1.251240 8.299385 4.378403 15 6 0 -1.236365 7.070977 3.468122 16 6 0 -1.416648 7.872526 5.805723 17 6 0 -2.172765 7.350926 8.051042 18 6 0 -0.872586 7.022497 7.785897 19 6 0 2.813048 4.542573 11.337329 20 6 0 0.073906 6.393683 8.712180 21 6 0 -0.174362 6.353314 10.086973 22 6 0 0.717539 5.746428 10.949451 23 6 0 1.888253 5.170111 10.448214 24 6 0 2.150199 5.213593 9.076946 25 6 0 1.249506 5.820109 8.221399 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207093 9.217000 1.972981 28 6 0 1.289288 9.684020 0.674068 29 6 0 0.369477 10.570374 0.144971 30 6 0 -0.666696 11.007044 0.957910 31 6 0 -0.744668 10.537904 2.253328 32 1 0 4.037240 12.242223 5.144323 33 1 0 0.133760 12.770100 3.844095 34 1 0 1.064420 7.914942 5.314800 35 1 0 -2.087819 8.945206 4.109636 36 1 0 -2.732577 7.191854 8.956071 37 1 0 -1.064062 6.817160 10.490091 38 1 0 0.522153 5.721134 12.011689 39 1 0 3.056757 4.769696 8.691770 40 1 0 1.444451 5.849706 7.159629 41 1 0 1.945716 8.532845 2.358653 42 1 0 0.472461 10.911536 -0.874151 43 1 0 -1.409209 11.707133 0.604461 44 1 0 -0.910993 10.826166 5.183063 45 1 0 0.174138 9.901056 6.231359 46 1 0 -0.369853 6.454997 3.699075 47 1 0 -2.138621 6.477996 3.608783 48 1 0 -1.178038 7.372882 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216764 4.771022 0.000000 5 N 5.382784 3.464626 5.612602 2.992487 0.000000 6 N 6.163561 4.751070 5.822023 3.125008 1.347904 7 N 7.502777 4.601707 5.714092 4.763682 2.185579 8 N 2.552343 5.219531 7.417943 2.824703 4.495697 9 N 9.330555 12.580877 13.296256 9.059894 10.401653 10 C 7.340827 5.230063 5.844580 4.213708 2.072644 11 C 6.332956 3.368432 5.543910 4.085478 1.346184 12 C 3.972974 2.918725 5.880379 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749581 3.990372 5.477051 2.893034 5.031987 16 C 1.734580 4.194291 7.112367 2.968580 4.290551 17 C 1.713660 6.218963 9.489607 5.021357 5.935230 18 C 2.539399 6.260223 8.788107 4.133276 5.437471 19 C 8.174918 11.467675 12.382364 8.029506 9.394244 20 C 3.976433 7.537360 9.529062 4.813581 6.204076 21 C 4.692614 8.592919 10.877551 6.129142 7.179268 22 C 6.063022 9.816734 11.701295 7.012788 8.119407 23 C 6.751545 10.110972 11.320305 6.818588 8.210004 24 C 6.280715 9.233296 10.030049 5.663237 7.369403 25 C 4.968436 7.923020 9.064577 4.532110 6.324445 26 C 5.196107 2.367273 3.612935 2.342014 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009260 4.610979 29 C 7.723533 3.611985 2.343712 4.918388 4.958580 30 C 6.809029 2.344339 3.599315 4.772159 4.416189 31 C 5.508462 1.358186 4.052408 3.662861 3.382543 32 H 8.245916 6.284477 6.279725 4.899075 3.110434 33 H 6.276694 2.707043 5.706320 4.608123 2.128161 34 H 4.198877 4.761283 5.713483 0.969119 3.361268 35 H 2.833448 2.346312 6.086072 3.345492 4.031551 36 H 2.447652 7.109453 10.562906 6.080038 6.841003 37 H 4.415205 8.577316 11.375605 6.623597 7.382760 38 H 6.760813 10.660609 12.741917 8.029913 8.952704 39 H 7.103610 9.694504 9.900809 5.846867 7.722045 40 H 4.904707 7.334316 8.065370 3.682708 5.836880 41 H 6.510432 4.498882 2.587479 2.230359 3.894629 42 H 8.747237 4.499481 2.580169 5.956852 5.918908 43 H 7.236548 2.554084 4.496844 5.736533 5.077271 44 H 3.719154 2.312931 6.376095 3.345704 2.054689 45 H 3.612801 3.890826 6.708402 2.588783 2.049054 46 H 4.228101 4.800591 5.422447 2.540389 5.189302 47 H 3.536863 4.578665 6.415355 3.889747 5.936378 48 H 4.640891 3.726991 4.690212 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651577 0.000000 9 N 9.721728 11.942477 7.610704 0.000000 10 C 1.318245 1.356455 6.091771 10.757586 0.000000 11 C 2.203851 1.314115 5.746165 11.695592 2.078488 12 C 2.430450 3.584108 3.283107 9.918474 3.457620 13 C 3.221843 4.405797 2.963318 9.986807 4.230462 14 C 4.648973 5.823606 2.467781 10.018829 5.719007 15 C 5.703293 6.883003 3.142086 10.299137 6.731291 16 C 4.935974 6.455214 1.300119 8.868126 6.158529 17 C 6.394574 8.085767 2.300854 7.743567 7.658975 18 C 5.661607 7.580928 1.375931 6.846025 6.970906 19 C 8.792104 11.025216 6.468955 1.158634 9.884905 20 C 6.125206 8.232591 2.455165 5.380106 7.419474 21 C 7.069034 9.143604 3.722330 4.820157 8.319650 22 C 7.816426 9.966072 4.862432 3.501061 9.016407 23 C 7.734720 9.966846 5.073005 2.586768 8.902573 24 C 6.876914 9.133829 4.233120 3.505125 8.061406 25 C 6.021288 8.234980 2.855525 4.824523 7.281151 26 C 3.702398 4.172076 4.422302 11.350021 4.319115 27 C 4.082561 4.502899 5.190487 11.583483 4.515744 28 C 5.068580 4.942443 6.532407 12.913176 5.204854 29 C 5.672069 5.102349 7.190799 13.960972 5.690906 30 C 5.400594 4.801289 6.662736 13.776250 5.528808 31 C 4.468185 4.327006 5.338328 12.531551 4.866860 32 H 2.092486 2.143154 6.809882 10.745517 1.076928 33 H 3.226183 2.143895 6.093660 12.474185 3.137062 34 H 3.386235 5.292492 2.029899 8.173754 4.614622 35 H 5.083474 5.901757 3.315726 10.920563 6.032929 36 H 7.280685 8.951960 3.338923 7.695927 8.525974 37 H 7.417281 9.360909 4.060846 5.622469 8.649443 38 H 8.652856 10.755634 5.819697 3.476951 9.817749 39 H 7.105120 9.360097 4.870885 3.484915 8.220662 40 H 5.547952 7.729010 2.501251 5.639041 6.798073 41 H 3.997207 4.827241 4.948762 10.816049 4.534240 42 H 6.587794 5.791739 8.259890 14.972125 6.464739 43 H 6.157795 5.301267 7.411720 14.657558 6.202018 44 H 3.273982 3.914145 3.771806 10.651479 4.104318 45 H 2.579392 4.189951 2.672812 8.938226 3.785603 46 H 5.611708 7.032355 2.938102 9.551413 6.684051 47 H 6.658599 7.847836 3.447482 10.482976 7.723560 48 H 5.917150 6.798896 4.142324 11.246170 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477774 17 C 7.071921 4.645324 4.779246 3.903468 4.685976 18 C 6.696428 4.258337 4.247305 3.658529 4.333343 19 C 10.704260 8.841622 8.905059 8.891497 9.204074 20 C 7.523767 5.235918 5.261355 4.916232 5.447539 21 C 8.466685 6.264489 6.496410 6.126551 6.741815 22 C 9.421371 7.344404 7.562094 7.319314 7.844900 23 C 9.536815 7.549557 7.604735 7.516075 7.880241 24 C 8.707904 6.719756 6.581238 6.570251 6.810109 25 C 7.670293 5.523564 5.328727 5.212404 5.507982 26 C 3.259593 2.525762 1.516947 2.515473 3.006573 27 C 3.943415 3.625349 2.523350 3.559702 3.579295 28 C 4.531428 4.763603 3.792511 4.700383 4.584065 29 C 4.582508 5.102002 4.331937 5.070115 5.086044 30 C 3.997521 4.386580 3.831889 4.401464 4.703011 31 C 3.290447 3.087008 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132791 6.640830 7.573793 33 H 1.077581 2.830805 3.658675 4.710733 5.873551 34 H 4.603843 2.599572 1.920297 2.527235 3.068567 35 H 4.668594 2.762351 2.159361 1.090497 2.156212 36 H 7.948891 5.591262 5.831107 4.937208 5.689537 37 H 8.607064 6.406930 6.778226 6.291641 7.028667 38 H 10.224493 8.199135 8.518517 8.249809 8.826494 39 H 9.038664 7.190321 6.928532 7.044337 7.142358 40 H 7.165396 5.052530 4.618479 4.582892 4.722869 41 H 4.418944 3.873269 2.715411 3.788724 3.673367 42 H 5.406027 6.148923 5.411201 6.114230 6.043618 43 H 4.481827 5.046265 4.675635 5.087272 5.452007 44 H 2.665272 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193557 5.732097 10.294080 6.750919 27 C 4.835446 7.200591 6.552168 10.588691 7.394055 28 C 6.077621 8.476372 7.895284 11.935721 8.770103 29 C 6.520180 8.906953 8.515510 12.945049 9.535680 30 C 5.821419 8.120835 7.908250 12.713392 9.053192 31 C 4.491693 6.768293 6.556201 11.450782 7.717603 32 H 7.019728 8.422468 7.637397 9.956735 7.914736 33 H 5.498907 7.237811 7.041695 11.446368 8.022501 34 H 2.529526 4.276039 3.264165 7.120494 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814708 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586374 2.141196 41 H 4.860433 7.124754 6.299124 9.863628 6.960388 42 H 7.577931 9.966657 9.588024 13.970049 10.605074 43 H 6.461996 8.660897 8.591088 13.577659 9.806502 44 H 3.060617 4.679173 4.609134 9.551283 5.750791 45 H 2.612795 3.914379 3.434868 7.857996 4.297230 46 H 2.746476 4.795081 4.156550 8.493005 5.033081 47 H 2.700464 4.527343 4.398591 9.380581 5.563007 48 H 3.426835 5.714413 5.382092 10.168006 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006721 9.053888 9.029217 7.937264 6.724689 27 C 8.714700 9.636470 9.416521 8.208717 7.112201 28 C 10.091514 11.018849 10.782767 9.556895 8.479009 29 C 10.813083 11.837584 11.731425 10.566279 9.411066 30 C 10.258625 11.376339 11.430810 10.364251 9.128768 31 C 8.899553 10.035878 10.144044 9.126352 7.864617 32 H 8.766221 9.322836 9.097482 8.272127 7.647444 33 H 8.957880 10.007939 10.220199 9.410077 8.289032 34 H 5.171741 6.047486 5.879179 4.757094 3.587604 35 H 6.790271 8.055140 8.380815 7.520631 6.149029 36 H 2.920026 4.238647 5.259848 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114514 8.760838 7.496313 6.497341 42 H 11.888735 12.904882 12.773581 11.589033 10.452534 43 H 10.959300 12.127320 12.268063 11.252486 9.987170 44 H 6.678126 7.855386 8.218792 7.485599 6.241782 45 H 5.251065 6.310040 6.565203 5.828764 4.665919 46 H 6.391697 7.365626 7.231933 6.067391 4.845288 47 H 6.770584 7.910642 8.043885 7.063532 5.760941 48 H 7.795468 8.883880 8.868128 7.746128 6.474170 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219407 5.217194 5.837706 6.421922 6.417065 33 H 3.299352 4.156637 4.572550 4.310207 3.475509 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936447 4.873790 4.939438 4.025437 36 H 7.237582 8.269568 9.538231 9.933409 9.099127 37 H 8.289506 9.135565 10.493400 11.097890 10.419957 38 H 10.022313 10.652037 12.034725 12.820197 12.310168 39 H 8.176294 8.266916 9.568598 10.673196 10.610429 40 H 5.921106 6.188403 7.535817 8.523245 8.337649 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356482 3.618677 4.725464 5.487676 5.321958 47 H 3.999977 4.622963 5.535494 5.919130 5.450318 48 H 2.664986 3.048436 3.806707 4.220467 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252816 5.157679 0.000000 35 H 2.790452 7.032584 4.431223 3.528523 0.000000 36 H 7.750780 9.266394 8.091045 5.310263 5.194023 37 H 9.043794 9.166887 9.002307 5.702561 6.803445 38 H 10.955899 10.101542 10.795757 7.067898 8.924631 39 H 9.443336 8.329729 9.800527 5.026521 8.055898 40 H 7.130444 7.186674 7.784763 2.795178 5.600135 41 H 3.357011 5.088606 4.841907 3.145996 4.416491 42 H 3.376704 7.120422 5.082404 6.901674 5.937981 43 H 2.127786 7.110588 3.742443 6.533516 4.513868 44 H 2.948578 5.147012 2.581322 3.520630 2.464787 45 H 4.132132 4.646103 3.732570 2.361637 3.245274 46 H 4.347505 7.416413 6.336812 2.607517 3.053049 47 H 4.501468 8.586352 6.694001 3.903175 2.518047 48 H 3.199105 7.636112 5.733034 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838701 10.154475 7.450106 5.522669 42 H 10.988246 12.176650 13.891998 11.657943 9.545077 43 H 9.585845 11.034339 13.026404 11.553244 9.242459 44 H 5.546347 6.652826 8.645542 8.045800 5.849793 45 H 4.817968 5.401883 7.141784 6.379183 4.346126 46 H 5.810458 6.836006 8.392483 6.285610 3.953923 47 H 5.427325 6.972955 8.846546 7.466391 5.083469 48 H 6.717023 8.086099 9.876452 7.999754 5.623566 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213782 4.689128 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387631 6.440856 6.183998 4.647813 4.310883 47 H 4.739941 6.824274 6.074690 4.784559 4.893270 48 H 3.332809 5.111112 4.706335 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116028265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718002413 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000002 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.90D-09 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 -0.000001659 -0.000001677 2 9 0.000000058 -0.000000575 -0.000000647 3 9 0.000002423 0.000001712 0.000001062 4 8 0.000000596 0.000000552 0.000000313 5 7 -0.000001080 0.000000345 0.000000786 6 7 -0.000001136 0.000000884 0.000001403 7 7 -0.000001403 0.000001032 0.000001598 8 7 0.000000050 -0.000000535 -0.000000557 9 7 -0.000001240 0.000000478 0.000000892 10 6 -0.000001369 0.000001348 0.000001785 11 6 -0.000001119 0.000000549 0.000000949 12 6 -0.000000716 -0.000000118 0.000000105 13 6 0.000000401 0.000000098 0.000000009 14 6 0.000000651 -0.000000572 -0.000000819 15 6 0.000001637 -0.000000415 -0.000000995 16 6 0.000000048 -0.000000812 -0.000000975 17 6 -0.000000738 -0.000001533 -0.000001403 18 6 -0.000000491 -0.000000896 -0.000000806 19 6 -0.000001054 0.000000221 0.000000669 20 6 -0.000000688 -0.000000583 -0.000000362 21 6 -0.000001279 -0.000000926 -0.000000586 22 6 -0.000001480 -0.000000626 -0.000000256 23 6 -0.000000999 -0.000000036 0.000000327 24 6 -0.000000238 0.000000256 0.000000392 25 6 -0.000000176 0.000000017 -0.000000002 26 6 0.000000792 0.000000322 0.000000078 27 6 0.000001411 0.000000925 0.000000505 28 6 0.000001793 0.000001185 0.000000666 29 6 0.000001689 0.000000793 0.000000356 30 6 0.000001127 0.000000219 -0.000000151 31 6 0.000000709 -0.000000015 -0.000000245 32 1 -0.000001542 0.000001715 0.000002385 33 1 -0.000001103 0.000000131 0.000000554 34 1 0.000000333 0.000000342 0.000000300 35 1 0.000000458 -0.000000886 -0.000001134 36 1 -0.000001113 -0.000001910 -0.000001719 37 1 -0.000001686 -0.000001403 -0.000000964 38 1 -0.000001956 -0.000000901 -0.000000344 39 1 0.000000123 0.000000736 0.000000771 40 1 0.000000377 0.000000245 0.000000123 41 1 0.000001523 0.000001187 0.000000800 42 1 0.000002042 0.000001012 0.000000436 43 1 0.000000968 -0.000000067 -0.000000371 44 1 -0.000000893 -0.000000529 -0.000000270 45 1 -0.000001008 -0.000000186 0.000000118 46 1 0.000001808 -0.000000052 -0.000000655 47 1 0.000001821 -0.000000851 -0.000001522 48 1 0.000002019 -0.000000218 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000016 Search for a local minimum. Step number 221 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 124 125 126 127 128 129 132 134 136 137 139 140 141 142 143 144 146 147 149 150 151 153 155 156 157 158 159 161 162 163 166 168 169 171 174 175 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 196 198 199 200 202 204 205 206 207 208 209 210 211 213 215 216 217 221 DE= -5.09D-11 DEPred=-3.38D-12 R= 1.50D+01 Trust test= 1.50D+01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00243 0.00373 0.00513 0.00642 Eigenvalues --- 0.00719 0.00790 0.01090 0.01458 0.01560 Eigenvalues --- 0.01603 0.01679 0.01856 0.01929 0.01974 Eigenvalues --- 0.01992 0.02044 0.02095 0.02131 0.02152 Eigenvalues --- 0.02171 0.02215 0.02234 0.02295 0.02301 Eigenvalues --- 0.02343 0.02380 0.02517 0.02618 0.02786 Eigenvalues --- 0.02993 0.03566 0.04032 0.04171 0.04433 Eigenvalues --- 0.04814 0.04965 0.05184 0.05333 0.05436 Eigenvalues --- 0.05464 0.05639 0.05792 0.06198 0.07087 Eigenvalues --- 0.07611 0.08328 0.08503 0.08965 0.11496 Eigenvalues --- 0.12021 0.12947 0.13445 0.13661 0.13751 Eigenvalues --- 0.14026 0.14333 0.14739 0.15094 0.15295 Eigenvalues --- 0.15489 0.15732 0.15822 0.15982 0.16501 Eigenvalues --- 0.17591 0.18609 0.18884 0.19171 0.20478 Eigenvalues --- 0.20699 0.20960 0.21416 0.21879 0.22198 Eigenvalues --- 0.22389 0.22415 0.22814 0.23399 0.23972 Eigenvalues --- 0.24505 0.24789 0.25614 0.25967 0.26874 Eigenvalues --- 0.28913 0.29049 0.29785 0.30371 0.30852 Eigenvalues --- 0.32884 0.34269 0.34446 0.35451 0.36252 Eigenvalues --- 0.36523 0.37232 0.37928 0.38954 0.40527 Eigenvalues --- 0.40957 0.42179 0.42608 0.43248 0.43924 Eigenvalues --- 0.44521 0.44847 0.45792 0.46695 0.47082 Eigenvalues --- 0.47331 0.47709 0.47905 0.48192 0.48718 Eigenvalues --- 0.49342 0.49443 0.49589 0.50489 0.51161 Eigenvalues --- 0.52125 0.53582 0.54744 0.55023 0.55870 Eigenvalues --- 0.56521 0.58561 0.59461 0.60786 0.61000 Eigenvalues --- 0.62425 0.63029 0.63334 0.64149 0.66941 Eigenvalues --- 0.70624 0.74763 1.34060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.45323669D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88443522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 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D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.695820D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064252 6.675677 2 9 0 -1.752085 11.004201 3.035854 3 9 0 2.296314 9.258789 -0.100033 4 8 0 1.182298 8.323104 4.443766 5 7 0 1.088873 11.261548 5.002158 6 7 0 2.345384 11.047026 5.440341 7 7 0 2.230179 12.965971 4.247760 8 7 0 -0.469176 7.321269 6.504810 9 7 0 3.560773 4.031868 12.060183 10 6 0 2.985822 12.095761 4.963097 11 6 0 1.043368 12.403344 4.290510 12 6 0 0.041209 10.303143 5.229384 13 6 0 0.060702 9.131443 4.219258 14 6 0 -1.251241 8.299384 4.378403 15 6 0 -1.236366 7.070977 3.468121 16 6 0 -1.416648 7.872525 5.805722 17 6 0 -2.172766 7.350923 8.051041 18 6 0 -0.872587 7.022496 7.785896 19 6 0 2.813049 4.542578 11.337330 20 6 0 0.073905 6.393683 8.712180 21 6 0 -0.174362 6.353315 10.086973 22 6 0 0.717540 5.746431 10.949452 23 6 0 1.888253 5.170114 10.448215 24 6 0 2.150199 5.213594 9.076946 25 6 0 1.249506 5.820108 8.221399 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207092 9.217000 1.972980 28 6 0 1.289287 9.684020 0.674068 29 6 0 0.369477 10.570376 0.144972 30 6 0 -0.666694 11.007046 0.957912 31 6 0 -0.744666 10.537905 2.253329 32 1 0 4.037240 12.242221 5.144321 33 1 0 0.133759 12.770100 3.844100 34 1 0 1.064420 7.914940 5.314798 35 1 0 -2.087819 8.945207 4.109636 36 1 0 -2.732578 7.191850 8.956069 37 1 0 -1.064062 6.817162 10.490090 38 1 0 0.522153 5.721138 12.011689 39 1 0 3.056758 4.769697 8.691771 40 1 0 1.444451 5.849705 7.159629 41 1 0 1.945715 8.532842 2.358651 42 1 0 0.472461 10.911538 -0.874150 43 1 0 -1.409207 11.707137 0.604464 44 1 0 -0.910992 10.826164 5.183065 45 1 0 0.174139 9.901053 6.231360 46 1 0 -0.369855 6.454997 3.699073 47 1 0 -2.138622 6.477997 3.608782 48 1 0 -1.178040 7.372884 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664165 4.216764 4.771022 0.000000 5 N 5.382786 3.464624 5.612603 2.992488 0.000000 6 N 6.163564 4.751068 5.822023 3.125009 1.347904 7 N 7.502779 4.601705 5.714095 4.763684 2.185579 8 N 2.552343 5.219531 7.417943 2.824703 4.495696 9 N 9.330555 12.580874 13.296256 9.059893 10.401648 10 C 7.340830 5.230061 5.844580 4.213709 2.072644 11 C 6.332957 3.368430 5.543913 4.085480 1.346184 12 C 3.972976 2.918725 5.880379 2.416575 1.437975 13 C 3.996032 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793271 2.434532 3.826175 15 C 3.749580 3.990372 5.477050 2.893034 5.031987 16 C 1.734580 4.194291 7.112367 2.968581 4.290551 17 C 1.713660 6.218964 9.489607 5.021357 5.935231 18 C 2.539399 6.260223 8.788107 4.133276 5.437471 19 C 8.174918 11.467673 12.382364 8.029505 9.394240 20 C 3.976433 7.537359 9.529063 4.813581 6.204074 21 C 4.692614 8.592917 10.877551 6.129142 7.179265 22 C 6.063022 9.816731 11.701295 7.012788 8.119403 23 C 6.751545 10.110970 11.320306 6.818587 8.210001 24 C 6.280715 9.233295 10.030050 5.663236 7.369400 25 C 4.968436 7.923019 9.064578 4.532110 6.324443 26 C 5.196107 2.367273 3.612935 2.342014 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610979 29 C 7.723533 3.611985 2.343712 4.918388 4.958580 30 C 6.809030 2.344339 3.599315 4.772159 4.416188 31 C 5.508462 1.358186 4.052408 3.662861 3.382541 32 H 8.245919 6.284474 6.279725 4.899077 3.110434 33 H 6.276694 2.707041 5.706324 4.608124 2.128161 34 H 4.198878 4.761283 5.713484 0.969119 3.361269 35 H 2.833448 2.346312 6.086072 3.345492 4.031551 36 H 2.447652 7.109453 10.562906 6.080039 6.841004 37 H 4.415205 8.577313 11.375605 6.623597 7.382756 38 H 6.760813 10.660606 12.741917 8.029912 8.952700 39 H 7.103610 9.694503 9.900810 5.846866 7.722043 40 H 4.904707 7.334316 8.065372 3.682708 5.836880 41 H 6.510432 4.498883 2.587479 2.230359 3.894630 42 H 8.747238 4.499481 2.580169 5.956852 5.918908 43 H 7.236548 2.554084 4.496844 5.736533 5.077269 44 H 3.719155 2.312930 6.376096 3.345704 2.054689 45 H 3.612804 3.890826 6.708402 2.588783 2.049054 46 H 4.228100 4.800591 5.422446 2.540388 5.189302 47 H 3.536861 4.578666 6.415355 3.889747 5.936378 48 H 4.640890 3.726991 4.690212 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651576 0.000000 9 N 9.721724 11.942472 7.610704 0.000000 10 C 1.318245 1.356455 6.091771 10.757582 0.000000 11 C 2.203851 1.314115 5.746164 11.695587 2.078488 12 C 2.430450 3.584108 3.283105 9.918470 3.457620 13 C 3.221843 4.405797 2.963318 9.986805 4.230462 14 C 4.648974 5.823606 2.467781 10.018829 5.719008 15 C 5.703293 6.883003 3.142087 10.299139 6.731292 16 C 4.935975 6.455214 1.300119 8.868126 6.158530 17 C 6.394577 8.085768 2.300854 7.743567 7.658977 18 C 5.661608 7.580928 1.375931 6.846025 6.970907 19 C 8.792100 11.025212 6.468955 1.158634 9.884902 20 C 6.125205 8.232590 2.455165 5.380106 7.419473 21 C 7.069033 9.143601 3.722329 4.820157 8.319649 22 C 7.816423 9.966068 4.862432 3.501061 9.016404 23 C 7.734718 9.966842 5.073005 2.586768 8.902571 24 C 6.876912 9.133827 4.233120 3.505125 8.061405 25 C 6.021287 8.234979 2.855526 4.824523 7.281150 26 C 3.702397 4.172077 4.422302 11.350020 4.319115 27 C 4.082561 4.502901 5.190487 11.583483 4.515745 28 C 5.068579 4.942445 6.532407 12.913175 5.204854 29 C 5.672067 5.102349 7.190799 13.960971 5.690905 30 C 5.400592 4.801288 6.662736 13.776249 5.528805 31 C 4.468184 4.327004 5.338327 12.531549 4.866858 32 H 2.092486 2.143154 6.809882 10.745514 1.076927 33 H 3.226183 2.143895 6.093659 12.474179 3.137061 34 H 3.386235 5.292493 2.029900 8.173753 4.614623 35 H 5.083474 5.901757 3.315726 10.920563 6.032928 36 H 7.280688 8.951961 3.338923 7.695927 8.525976 37 H 7.417279 9.360906 4.060846 5.622469 8.649441 38 H 8.652853 10.755629 5.819697 3.476952 9.817746 39 H 7.105118 9.360095 4.870885 3.484914 8.220660 40 H 5.547952 7.729010 2.501251 5.639041 6.798073 41 H 3.997208 4.827244 4.948763 10.816049 4.534242 42 H 6.587792 5.791738 8.259889 14.972125 6.464737 43 H 6.157792 5.301264 7.411719 14.657556 6.202015 44 H 3.273982 3.914145 3.771803 10.651474 4.104318 45 H 2.579393 4.189951 2.672811 8.938222 3.785604 46 H 5.611708 7.032355 2.938104 9.551417 6.684052 47 H 6.658600 7.847836 3.447483 10.482979 7.723560 48 H 5.917150 6.798897 4.142325 11.246173 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477774 17 C 7.071921 4.645324 4.779246 3.903468 4.685976 18 C 6.696427 4.258336 4.247305 3.658529 4.333344 19 C 10.704256 8.841619 8.905058 8.891497 9.204076 20 C 7.523765 5.235916 5.261355 4.916232 5.447540 21 C 8.466681 6.264486 6.496409 6.126551 6.741817 22 C 9.421367 7.344401 7.562093 7.319314 7.844901 23 C 9.536812 7.549554 7.604734 7.516075 7.880244 24 C 8.707901 6.719753 6.581237 6.570252 6.810112 25 C 7.670291 5.523562 5.328726 5.212405 5.507984 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943418 3.625350 2.523350 3.559702 3.579295 28 C 4.531430 4.763604 3.792511 4.700382 4.584065 29 C 4.582509 5.102002 4.331937 5.070115 5.086044 30 C 3.997521 4.386580 3.831889 4.401464 4.703012 31 C 3.290446 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132791 6.640830 7.573793 33 H 1.077581 2.830805 3.658675 4.710733 5.873552 34 H 4.603844 2.599571 1.920296 2.527236 3.068568 35 H 4.668593 2.762351 2.159362 1.090497 2.156212 36 H 7.948891 5.591263 5.831107 4.937208 5.689537 37 H 8.607060 6.406927 6.778224 6.291641 7.028667 38 H 10.224488 8.199131 8.518515 8.249809 8.826495 39 H 9.038661 7.190319 6.928532 7.044337 7.142361 40 H 7.165396 5.052529 4.618479 4.582892 4.722872 41 H 4.418947 3.873270 2.715411 3.788724 3.673366 42 H 5.406028 6.148923 5.411201 6.114230 6.043618 43 H 4.481826 5.046265 4.675635 5.087273 5.452007 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522067 4.930384 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193557 5.732097 10.294078 6.750918 27 C 4.835446 7.200591 6.552168 10.588691 7.394055 28 C 6.077621 8.476373 7.895285 11.935721 8.770104 29 C 6.520180 8.906953 8.515510 12.945048 9.535679 30 C 5.821419 8.120836 7.908249 12.713390 9.053192 31 C 4.491694 6.768293 6.556201 11.450780 7.717603 32 H 7.019729 8.422470 7.637399 9.956732 7.914736 33 H 5.498906 7.237810 7.041694 11.446363 8.022498 34 H 2.529527 4.276040 3.264166 7.120493 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731865 2.718729 4.574226 2.152968 38 H 6.848463 5.060190 4.636395 2.663075 3.397058 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016533 2.671388 4.586374 2.141197 41 H 4.860433 7.124755 6.299124 9.863628 6.960388 42 H 7.577931 9.966657 9.588024 13.970049 10.605074 43 H 6.461996 8.660897 8.591088 13.577657 9.806501 44 H 3.060616 4.679173 4.609132 9.551278 5.750788 45 H 2.612795 3.914380 3.434867 7.857992 4.297227 46 H 2.746477 4.795081 4.156552 8.493009 5.033083 47 H 2.700464 4.527343 4.398592 9.380584 5.563008 48 H 3.426835 5.714413 5.382093 10.168008 6.486022 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006720 9.053887 9.029217 7.937264 6.724689 27 C 8.714699 9.636470 9.416521 8.208718 7.112201 28 C 10.091513 11.018848 10.782767 9.556895 8.479010 29 C 10.813082 11.837583 11.731425 10.566279 9.411066 30 C 10.258624 11.376337 11.430809 10.364251 9.128767 31 C 8.899551 10.035877 10.144043 9.126351 7.864616 32 H 8.766220 9.322834 9.097480 8.272126 7.647444 33 H 8.957875 10.007934 10.220195 9.410074 8.289030 34 H 5.171741 6.047485 5.879178 4.757094 3.587604 35 H 6.790270 8.055140 8.380815 7.520631 6.149030 36 H 2.920027 4.238647 5.259848 5.269689 4.275326 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114514 8.760839 7.496314 6.497342 42 H 11.888734 12.904881 12.773581 11.589033 10.452534 43 H 10.959298 12.127318 12.268062 11.252485 9.987169 44 H 6.678122 7.855381 8.218788 7.485596 6.241780 45 H 5.251062 6.310036 6.565199 5.828760 4.665917 46 H 6.391700 7.365629 7.231936 6.067395 4.845291 47 H 6.770585 7.910644 8.043888 7.063535 5.760943 48 H 7.795470 8.883881 8.868131 7.746130 6.474173 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219406 5.217194 5.837706 6.421920 6.417062 33 H 3.299354 4.156640 4.572553 4.310209 3.475510 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939438 4.025437 36 H 7.237582 8.269569 9.538231 9.933409 9.099127 37 H 8.289505 9.135564 10.493399 11.097888 10.419955 38 H 10.022311 10.652036 12.034724 12.820195 12.310166 39 H 8.176294 8.266917 9.568599 10.673197 10.610429 40 H 5.921106 6.188404 7.535818 8.523246 8.337649 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236074 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356481 3.618676 4.725463 5.487676 5.321957 47 H 3.999977 4.622963 5.535494 5.919130 5.450318 48 H 2.664986 3.048436 3.806707 4.220467 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842017 0.000000 33 H 2.878346 4.148060 0.000000 34 H 4.418748 5.252817 5.157680 0.000000 35 H 2.790452 7.032584 4.431222 3.528523 0.000000 36 H 7.750780 9.266397 8.091044 5.310264 5.194024 37 H 9.043792 9.166886 9.002301 5.702561 6.803443 38 H 10.955897 10.101540 10.795751 7.067897 8.924630 39 H 9.443335 8.329728 9.800525 5.026520 8.055899 40 H 7.130444 7.186674 7.784762 2.795178 5.600135 41 H 3.357011 5.088608 4.841911 3.145996 4.416491 42 H 3.376704 7.120419 5.082407 6.901674 5.937981 43 H 2.127786 7.110584 3.742442 6.533516 4.513868 44 H 2.948578 5.147012 2.581322 3.520629 2.464786 45 H 4.132132 4.646103 3.732569 2.361637 3.245274 46 H 4.347505 7.416414 6.336812 2.607518 3.053049 47 H 4.501469 8.586352 6.694001 3.903176 2.518047 48 H 3.199105 7.636112 5.733035 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740899 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838700 10.154475 7.450107 5.522670 42 H 10.988247 12.176649 13.891997 11.657943 9.545079 43 H 9.585845 11.034336 13.026401 11.553244 9.242459 44 H 5.546347 6.652822 8.645537 8.045797 5.849791 45 H 4.817969 5.401880 7.141779 6.379179 4.346124 46 H 5.810458 6.836008 8.392486 6.285614 3.953926 47 H 5.427324 6.972956 8.846548 7.466394 5.083471 48 H 6.717023 8.086099 9.876454 7.999757 5.623568 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689128 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387630 6.440856 6.183998 4.647813 4.310883 47 H 4.739940 6.824274 6.074691 4.784558 4.893270 48 H 3.332808 5.111112 4.706335 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116265028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718239187 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 1 cycles NFock= 1 Conv=0.10D-07 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000418 -0.000001607 -0.000001637 2 9 0.000000054 -0.000000602 -0.000000676 3 9 0.000002437 0.000001755 0.000001116 4 8 0.000000609 0.000000556 0.000000451 5 7 -0.000000863 0.000000459 0.000000767 6 7 -0.000001258 0.000001026 0.000001454 7 7 -0.000001345 0.000001088 0.000001493 8 7 -0.000000037 -0.000000561 -0.000000667 9 7 -0.000001295 0.000000433 0.000000892 10 6 -0.000001360 0.000001162 0.000001974 11 6 -0.000001297 0.000000338 0.000000876 12 6 -0.000000718 -0.000000042 0.000000157 13 6 0.000000265 0.000000033 -0.000000116 14 6 0.000000626 -0.000000559 -0.000000828 15 6 0.000001680 -0.000000407 -0.000000984 16 6 0.000000244 -0.000000853 -0.000000953 17 6 -0.000000793 -0.000001457 -0.000001381 18 6 -0.000000448 -0.000000867 -0.000000838 19 6 -0.000001032 0.000000237 0.000000671 20 6 -0.000000541 -0.000000636 -0.000000575 21 6 -0.000001381 -0.000000901 -0.000000546 22 6 -0.000001444 -0.000000706 -0.000000150 23 6 -0.000000874 -0.000000071 0.000000131 24 6 -0.000000355 0.000000320 0.000000346 25 6 -0.000000048 -0.000000004 0.000000110 26 6 0.000000851 0.000000341 0.000000075 27 6 0.000001382 0.000000972 0.000000598 28 6 0.000001864 0.000001113 0.000000628 29 6 0.000001697 0.000000806 0.000000282 30 6 0.000001041 0.000000197 -0.000000131 31 6 0.000000708 -0.000000059 -0.000000192 32 1 -0.000001515 0.000001741 0.000002389 33 1 -0.000001112 0.000000154 0.000000491 34 1 0.000000355 0.000000356 0.000000257 35 1 0.000000481 -0.000000911 -0.000001122 36 1 -0.000001124 -0.000001907 -0.000001693 37 1 -0.000001743 -0.000001370 -0.000000922 38 1 -0.000001982 -0.000000909 -0.000000294 39 1 0.000000070 0.000000759 0.000000801 40 1 0.000000360 0.000000262 0.000000193 41 1 0.000001530 0.000001230 0.000000797 42 1 0.000002043 0.000001004 0.000000424 43 1 0.000000931 -0.000000075 -0.000000402 44 1 -0.000000877 -0.000000530 -0.000000272 45 1 -0.000001009 -0.000000177 0.000000105 46 1 0.000001778 -0.000000039 -0.000000660 47 1 0.000001845 -0.000000843 -0.000001532 48 1 0.000002019 -0.000000251 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000089 Search for a local minimum. Step number 222 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 Trust test= 0.00D+00 RLast= 8.07D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00000 0.00002 0.00145 0.00208 Eigenvalues --- 0.00430 0.00608 0.00734 0.00997 0.01129 Eigenvalues --- 0.01343 0.01485 0.01562 0.01734 0.01794 Eigenvalues --- 0.01879 0.01983 0.02034 0.02060 0.02107 Eigenvalues --- 0.02127 0.02149 0.02162 0.02219 0.02256 Eigenvalues --- 0.02282 0.02352 0.02392 0.02550 0.02636 Eigenvalues --- 0.02861 0.02893 0.03293 0.03488 0.03791 Eigenvalues --- 0.04249 0.04554 0.04792 0.04965 0.05318 Eigenvalues --- 0.05475 0.05587 0.05696 0.06335 0.06588 Eigenvalues --- 0.07043 0.07590 0.08336 0.09405 0.10343 Eigenvalues --- 0.10796 0.11776 0.11822 0.12965 0.13042 Eigenvalues --- 0.13655 0.13898 0.14541 0.14671 0.14777 Eigenvalues --- 0.15563 0.15806 0.15856 0.16068 0.16487 Eigenvalues --- 0.16611 0.17192 0.17722 0.18888 0.19467 Eigenvalues --- 0.19702 0.20160 0.20369 0.21135 0.21629 Eigenvalues --- 0.22185 0.22388 0.22620 0.23418 0.23696 Eigenvalues --- 0.24367 0.24740 0.24903 0.25226 0.25812 Eigenvalues --- 0.26289 0.27633 0.28489 0.29287 0.30655 Eigenvalues --- 0.31052 0.32116 0.32824 0.33564 0.34862 Eigenvalues --- 0.35643 0.36536 0.37080 0.37652 0.39013 Eigenvalues --- 0.40136 0.41059 0.42133 0.42711 0.43337 Eigenvalues --- 0.44291 0.44809 0.45426 0.46154 0.46672 Eigenvalues --- 0.47283 0.47771 0.47885 0.48132 0.49400 Eigenvalues --- 0.49593 0.50448 0.50819 0.51044 0.52239 Eigenvalues --- 0.53816 0.54514 0.55260 0.56789 0.57948 Eigenvalues --- 0.58776 0.59931 0.61015 0.62044 0.63082 Eigenvalues --- 0.63787 0.64431 0.65256 0.67940 0.71405 Eigenvalues --- 0.74616 0.89231 1.66982 Eigenvalue 1 is 5.00D-11 Eigenvector: D74 D73 D76 D75 D65 1 -0.27911 -0.27601 -0.26570 -0.26259 0.25763 D63 D67 D19 D18 D17 1 0.24363 0.24352 -0.18006 -0.17607 -0.17559 Eigenvalue 2 is 3.54D-07 Eigenvector: D76 D75 D65 D63 D67 1 -0.30542 -0.30416 -0.28880 -0.26354 -0.24754 D74 D73 D27 D2 D16 1 -0.24650 -0.24524 -0.22094 0.19874 -0.19602 Eigenvalue 3 is 1.94D-05 Eigenvector: D6 D7 D5 D18 D15 1 -0.37111 -0.32282 -0.27154 0.19037 0.17778 D27 D64 D19 D17 D16 1 -0.15904 0.15442 0.15437 0.15288 0.14179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.65172595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64682 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56332 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00001 -0.00001 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03634 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 -0.00000 0.00000 0.00001 0.00001 2.05485 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00001 0.00001 2.06075 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77041 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 0.00000 0.00000 -0.00001 -0.00001 2.64110 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00001 0.00001 2.63946 R40 2.61238 -0.00000 0.00000 0.00001 0.00001 2.61239 R41 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04089 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 0.00000 0.00000 0.00001 0.00001 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00001 0.00001 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00001 0.00001 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 -0.00000 0.00000 -0.00001 -0.00001 1.90327 A25 1.93791 -0.00000 0.00000 0.00001 0.00001 1.93792 A26 1.91249 -0.00000 0.00000 -0.00001 -0.00001 1.91249 A27 1.93822 0.00000 0.00000 0.00001 0.00001 1.93823 A28 1.91927 0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 -0.00001 -0.00001 1.89513 A33 1.91373 -0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 -0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 -0.00000 0.00000 0.00000 0.00000 2.15598 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A43 2.11098 0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 0.00000 0.00001 0.00001 2.08533 A47 2.20752 0.00000 0.00000 -0.00001 -0.00001 2.20751 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11674 A49 2.09139 -0.00000 0.00000 -0.00001 -0.00001 2.09139 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 0.00001 0.00001 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A59 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10709 A64 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07834 A65 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07739 -0.00000 0.00000 0.00000 0.00000 2.07740 A79 2.12432 0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 0.00000 0.00000 -0.00001 -0.00001 3.14441 A85 3.14250 -0.00000 0.00000 -0.00003 -0.00003 3.14248 D1 -0.00065 -0.00000 0.00000 -0.00001 -0.00001 -0.00065 D2 3.13545 -0.00000 0.00000 -0.00003 -0.00003 3.13542 D3 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 0.00000 0.00000 0.00001 0.00001 -3.10943 D5 1.14841 0.00000 0.00000 0.00002 0.00002 1.14843 D6 -0.95341 -0.00000 0.00000 0.00003 0.00003 -0.95338 D7 -3.03070 -0.00000 0.00000 0.00003 0.00003 -3.03067 D8 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07641 0.00000 0.00000 -0.00002 -0.00002 3.07640 D10 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D11 -3.14110 -0.00000 0.00000 0.00002 0.00002 -3.14108 D12 -3.07211 0.00000 0.00000 0.00002 0.00002 -3.07210 D13 0.07871 -0.00000 0.00000 0.00003 0.00003 0.07874 D14 -1.41112 -0.00000 0.00000 -0.00002 -0.00002 -1.41115 D15 2.73448 -0.00000 0.00000 -0.00002 -0.00002 2.73446 D16 0.68389 -0.00000 0.00000 -0.00002 -0.00002 0.68388 D17 1.64417 -0.00000 0.00000 -0.00004 -0.00004 1.64413 D18 -0.49341 -0.00000 0.00000 -0.00004 -0.00004 -0.49345 D19 -2.54399 -0.00000 0.00000 -0.00003 -0.00003 -2.54403 D20 -0.00235 -0.00000 0.00000 0.00000 0.00000 -0.00234 D21 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D23 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13850 0.00000 0.00000 -0.00002 -0.00002 3.13848 D26 -0.00521 0.00000 0.00000 0.00001 0.00001 -0.00520 D27 -3.14126 0.00000 0.00000 0.00004 0.00004 -3.14122 D28 0.01033 -0.00000 0.00000 -0.00001 -0.00001 0.01032 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.20655 -0.00000 0.00000 0.00000 0.00000 1.20655 D31 -2.96044 0.00000 0.00000 0.00000 0.00000 -2.96044 D32 -0.85144 -0.00000 0.00000 -0.00001 -0.00001 -0.85145 D33 -2.96093 -0.00000 0.00000 0.00000 0.00000 -2.96093 D34 -0.84474 -0.00000 0.00000 0.00000 0.00000 -0.84474 D35 1.26426 -0.00000 0.00000 -0.00001 -0.00001 1.26425 D36 -0.87818 -0.00000 0.00000 -0.00000 -0.00000 -0.87819 D37 1.23801 0.00000 0.00000 0.00000 0.00000 1.23801 D38 -2.93618 -0.00000 0.00000 -0.00001 -0.00001 -2.93619 D39 -0.96035 -0.00000 0.00000 -0.00001 -0.00001 -0.96036 D40 1.16495 -0.00000 0.00000 -0.00001 -0.00001 1.16494 D41 -3.05618 -0.00000 0.00000 -0.00002 -0.00002 -3.05619 D42 -3.07239 -0.00000 0.00000 -0.00001 -0.00001 -3.07240 D43 -0.94709 -0.00000 0.00000 -0.00000 -0.00000 -0.94710 D44 1.11497 -0.00000 0.00000 -0.00001 -0.00001 1.11496 D45 1.08631 -0.00000 0.00000 -0.00001 -0.00001 1.08631 D46 -3.07157 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D47 -1.00951 -0.00000 0.00000 -0.00001 -0.00001 -1.00952 D48 0.06410 -0.00000 0.00000 0.00000 0.00000 0.06410 D49 -3.07967 -0.00000 0.00000 0.00001 0.00001 -3.07966 D50 2.15691 -0.00000 0.00000 0.00001 0.00001 2.15692 D51 -0.98686 -0.00000 0.00000 0.00002 0.00002 -0.98685 D52 -2.02273 -0.00000 0.00000 -0.00000 -0.00000 -2.02273 D53 1.11669 -0.00000 0.00000 0.00001 0.00001 1.11670 D54 1.01117 0.00000 0.00000 -0.00002 -0.00002 1.01115 D55 3.10837 0.00000 0.00000 -0.00002 -0.00002 3.10835 D56 -1.07534 0.00000 0.00000 -0.00002 -0.00002 -1.07536 D57 -1.11555 0.00000 0.00000 -0.00002 -0.00002 -1.11557 D58 0.98165 0.00000 0.00000 -0.00002 -0.00002 0.98163 D59 3.08112 0.00000 0.00000 -0.00002 -0.00002 3.08110 D60 3.08635 -0.00000 0.00000 -0.00001 -0.00001 3.08634 D61 -1.09964 -0.00000 0.00000 -0.00001 -0.00001 -1.09965 D62 0.99984 -0.00000 0.00000 -0.00001 -0.00001 0.99982 D63 2.30277 -0.00000 0.00000 0.00004 0.00004 2.30281 D64 -0.84486 -0.00000 0.00000 0.00001 0.00001 -0.84485 D65 -1.84243 -0.00000 0.00000 0.00005 0.00005 -1.84239 D66 1.29312 -0.00000 0.00000 0.00001 0.00001 1.29314 D67 0.25039 -0.00000 0.00000 0.00004 0.00004 0.25044 D68 -2.89723 -0.00000 0.00000 0.00001 0.00001 -2.89722 D69 -0.01062 0.00000 0.00000 0.00001 0.00001 -0.01061 D70 -3.14018 0.00000 0.00000 -0.00001 -0.00001 -3.14019 D71 3.10263 -0.00000 0.00000 -0.00000 -0.00000 3.10262 D72 -0.02694 0.00000 0.00000 -0.00002 -0.00002 -0.02695 D73 2.88012 0.00000 0.00000 -0.00002 -0.00002 2.88010 D74 -0.26208 0.00000 0.00000 -0.00001 -0.00001 -0.26209 D75 -0.27409 0.00000 0.00000 -0.00001 -0.00001 -0.27410 D76 2.86689 -0.00000 0.00000 0.00001 0.00001 2.86690 D77 3.13005 -0.00000 0.00000 0.00000 0.00000 3.13005 D78 -0.03216 -0.00000 0.00000 0.00000 0.00000 -0.03216 D79 -0.01094 -0.00000 0.00000 -0.00001 -0.00001 -0.01095 D80 3.11004 0.00000 0.00000 -0.00001 -0.00001 3.11003 D81 -3.13320 0.00000 0.00000 -0.00000 -0.00000 -3.13320 D82 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00073 D83 0.00780 0.00000 0.00000 0.00001 0.00001 0.00780 D84 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D85 0.00616 0.00000 0.00000 0.00001 0.00001 0.00616 D86 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D87 -3.11500 -0.00000 0.00000 0.00001 0.00001 -3.11499 D88 0.01678 -0.00000 0.00000 0.00000 0.00000 0.01678 D89 3.14087 0.00000 0.00000 0.00001 0.00001 3.14087 D90 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D91 0.00900 0.00000 0.00000 0.00001 0.00001 0.00901 D92 -3.12998 -0.00000 0.00000 0.00000 0.00000 -3.12998 D93 3.13923 -0.00000 0.00000 -0.00001 -0.00001 3.13922 D94 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D95 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D96 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D97 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 -0.00000 0.00000 -0.00001 -0.00001 3.13925 D100 0.00540 0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13456 -0.00000 0.00000 0.00000 0.00000 3.13457 D102 -0.01706 -0.00000 0.00000 0.00001 0.00001 -0.01705 D103 -0.00496 0.00000 0.00000 -0.00001 -0.00001 -0.00497 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 0.00000 -0.00001 -0.00001 0.03258 D106 -3.13462 0.00000 0.00000 -0.00001 -0.00001 -3.13463 D107 -3.11112 -0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 0.00001 0.00001 -3.13946 D110 -0.00047 -0.00000 0.00000 0.00001 0.00001 -0.00046 D111 0.01227 -0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 0.00000 0.00000 -3.13191 D113 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D115 0.00621 0.00000 0.00000 -0.00001 -0.00001 0.00621 D116 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13925 D117 -0.00627 0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00297 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00001 0.00001 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 0.00001 0.00001 -3.13551 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.779767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905007 8.064237 6.675681 2 9 0 -1.752070 11.004218 3.035841 3 9 0 2.296305 9.258741 -0.100040 4 8 0 1.182305 8.323118 4.443772 5 7 0 1.088873 11.261567 5.002162 6 7 0 2.345378 11.047063 5.440371 7 7 0 2.230186 12.965974 4.247733 8 7 0 -0.469172 7.321297 6.504825 9 7 0 3.560794 4.031850 12.060162 10 6 0 2.985821 12.095787 4.963103 11 6 0 1.043377 12.403345 4.290482 12 6 0 0.041212 10.303156 5.229383 13 6 0 0.060709 9.131453 4.219260 14 6 0 -1.251241 8.299403 4.378413 15 6 0 -1.236390 7.070993 3.468136 16 6 0 -1.416644 7.872549 5.805735 17 6 0 -2.172776 7.350887 8.051038 18 6 0 -0.872588 7.022483 7.785896 19 6 0 2.813053 4.542570 11.337332 20 6 0 0.073902 6.393672 8.712185 21 6 0 -0.174372 6.353288 10.086973 22 6 0 0.717529 5.746407 10.949451 23 6 0 1.888258 5.170111 10.448222 24 6 0 2.150217 5.213613 9.076952 25 6 0 1.249518 5.820126 8.221404 26 6 0 0.169081 9.642179 2.794990 27 6 0 1.207091 9.216982 1.972978 28 6 0 1.289287 9.683991 0.674061 29 6 0 0.369486 10.570357 0.144962 30 6 0 -0.666679 11.007043 0.957901 31 6 0 -0.744657 10.537908 2.253321 32 1 0 4.037238 12.242253 5.144337 33 1 0 0.133770 12.770095 3.844058 34 1 0 1.064413 7.914943 5.314796 35 1 0 -2.087818 8.945236 4.109656 36 1 0 -2.732598 7.191781 8.956054 37 1 0 -1.064078 6.817119 10.490089 38 1 0 0.522136 5.721098 12.011687 39 1 0 3.056784 4.769730 8.691777 40 1 0 1.444472 5.849737 7.159636 41 1 0 1.945707 8.532820 2.358655 42 1 0 0.472471 10.911516 -0.874163 43 1 0 -1.409181 11.707146 0.604451 44 1 0 -0.910992 10.826177 5.183061 45 1 0 0.174140 9.901068 6.231361 46 1 0 -0.369875 6.455012 3.699070 47 1 0 -2.138647 6.478017 3.608823 48 1 0 -1.178088 7.372894 2.423925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818837 0.000000 3 F 8.625015 5.410156 0.000000 4 O 4.664178 4.216767 4.771017 0.000000 5 N 5.382812 3.464622 5.612634 2.992492 0.000000 6 N 6.163585 4.751071 5.822083 3.125032 1.347903 7 N 7.502810 4.601688 5.714112 4.763674 2.185580 8 N 2.552341 5.219539 7.417937 2.824706 4.495690 9 N 9.330561 12.580891 13.296234 9.059890 10.401661 10 C 7.340857 5.230055 5.844628 4.213716 2.072646 11 C 6.332990 3.368412 5.543919 4.085468 1.346186 12 C 3.973003 2.918728 5.880390 2.416573 1.437975 13 C 3.996052 2.862499 4.865227 1.400638 2.491473 14 C 2.840368 3.060940 5.793267 2.434538 3.826174 15 C 3.749556 3.990372 5.477047 2.893055 5.031997 16 C 1.734582 4.194303 7.112362 2.968584 4.290546 17 C 1.713662 6.219005 9.489608 5.021372 5.935269 18 C 2.539401 6.260249 8.788101 4.133283 5.437493 19 C 8.174922 11.467694 12.382357 8.029512 9.394258 20 C 3.976435 7.537386 9.529060 4.813592 6.204098 21 C 4.692614 8.592947 10.877551 6.129153 7.179296 22 C 6.063021 9.816757 11.701294 7.012797 8.119429 23 C 6.751549 10.110993 11.320301 6.818595 8.210019 24 C 6.280720 9.233308 10.030034 5.663236 7.369403 25 C 4.968438 7.923030 9.064561 4.532107 6.324445 26 C 5.196122 2.367274 3.612936 2.342013 2.887913 27 C 6.352447 3.616701 2.342122 2.627628 3.656536 28 C 7.499010 4.070732 1.339461 4.009257 4.611005 29 C 7.723551 3.611983 2.343713 4.918386 4.958597 30 C 6.809055 2.344338 3.599316 4.772157 4.416196 31 C 5.508487 1.358184 4.052410 3.662861 3.382550 32 H 8.245944 6.284470 6.279783 4.899086 3.110436 33 H 6.276731 2.707015 5.706319 4.608111 2.128165 34 H 4.198881 4.761285 5.713475 0.969118 3.361283 35 H 2.833450 2.346319 6.086079 3.345500 4.031541 36 H 2.447653 7.109503 10.562908 6.080056 6.841057 37 H 4.415205 8.577351 11.375611 6.623611 7.382794 38 H 6.760811 10.660637 12.741919 8.029924 8.952732 39 H 7.103617 9.694510 9.900787 5.846861 7.722038 40 H 4.904711 7.334319 8.065346 3.682698 5.836869 41 H 6.510431 4.498883 2.587482 2.230351 3.894657 42 H 8.747257 4.499479 2.580175 5.956853 5.918926 43 H 7.236582 2.554083 4.496846 5.736534 5.077271 44 H 3.719183 2.312934 6.376109 3.345705 2.054689 45 H 3.612826 3.890832 6.708413 2.588783 2.049054 46 H 4.228087 4.800585 5.422420 2.540406 5.189312 47 H 3.536810 4.578673 6.415363 3.889763 5.936382 48 H 4.640866 3.726984 4.690226 3.248717 5.187311 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789164 6.651569 0.000000 9 N 9.721733 11.942492 7.610707 0.000000 10 C 1.318246 1.356453 6.091768 10.757598 0.000000 11 C 2.203849 1.314114 5.746158 11.695608 2.078486 12 C 2.430451 3.584109 3.283098 9.918482 3.457622 13 C 3.221860 4.405790 2.963317 9.986806 4.230468 14 C 4.648984 5.823598 2.467783 10.018830 5.719011 15 C 5.703324 6.883002 3.142094 10.299140 6.731311 16 C 4.935974 6.455208 1.300119 8.868129 6.158528 17 C 6.394609 8.085815 2.300852 7.743572 7.659017 18 C 5.661629 7.580955 1.375928 6.846029 6.970932 19 C 8.792116 11.025238 6.468961 1.158635 9.884924 20 C 6.125228 8.232620 2.455169 5.380109 7.419501 21 C 7.069057 9.143644 3.722329 4.820167 8.319685 22 C 7.816445 9.966107 4.862432 3.501077 9.016437 23 C 7.734733 9.966867 5.073012 2.586768 8.902592 24 C 6.876914 9.133830 4.233127 3.505115 8.061408 25 C 6.021289 8.234981 2.855530 4.824520 7.281153 26 C 3.702432 4.172077 4.422300 11.350018 4.319135 27 C 4.082610 4.502907 5.190483 11.583471 4.515777 28 C 5.068629 4.942452 6.532405 12.913162 5.204889 29 C 5.672103 5.102344 7.190799 13.960964 5.690926 30 C 5.400613 4.801274 6.662740 13.776249 5.528812 31 C 4.468204 4.326994 5.338330 12.531554 4.866866 32 H 2.092487 2.143153 6.809880 10.745527 1.076928 33 H 3.226184 2.143895 6.093655 12.474205 3.137061 34 H 3.386268 5.292500 2.029894 8.173756 4.614645 35 H 5.083474 5.901742 3.315724 10.920564 6.032923 36 H 7.280733 8.952028 3.338921 7.695936 8.526034 37 H 7.417308 9.360961 4.060842 5.622481 8.649485 38 H 8.652879 10.755679 5.819696 3.476975 9.817787 39 H 7.105114 9.360085 4.870895 3.484898 8.220653 40 H 5.547946 7.728994 2.501259 5.639033 6.798062 41 H 3.997265 4.827255 4.948752 10.816028 4.534283 42 H 6.587829 5.791734 8.259893 14.972118 6.464758 43 H 6.157804 5.301240 7.411728 14.657563 6.202011 44 H 3.273980 3.914149 3.771797 10.651491 4.104320 45 H 2.579388 4.189958 2.672799 8.938236 3.785607 46 H 5.611743 7.032352 2.938124 9.551426 6.684072 47 H 6.658620 7.847833 3.447476 10.482962 7.723573 48 H 5.917202 6.798908 4.142339 11.246184 6.789056 11 12 13 14 15 11 C 0.000000 12 C 2.509314 0.000000 13 C 3.417013 1.547132 0.000000 14 C 4.702695 2.531721 1.561682 0.000000 15 C 5.857266 3.896298 2.547970 1.528993 0.000000 16 C 5.373621 2.892296 2.506854 1.498937 2.477773 17 C 7.071970 4.645361 4.779268 3.903471 4.685953 18 C 6.696455 4.258358 4.247316 3.658530 4.333331 19 C 10.704281 8.841635 8.905066 8.891504 9.204084 20 C 7.523796 5.235938 5.261368 4.916238 5.447539 21 C 8.466723 6.264513 6.496424 6.126554 6.741809 22 C 9.421405 7.344423 7.562105 7.319316 7.844897 23 C 9.536836 7.549570 7.604744 7.516083 7.880252 24 C 8.707906 6.719758 6.581238 6.570258 6.810124 25 C 7.670294 5.523564 5.328725 5.212407 5.507991 26 C 3.259589 2.525769 1.516947 2.515470 3.006572 27 C 3.943416 3.625357 2.523348 3.559700 3.579297 28 C 4.531429 4.763613 3.792510 4.700382 4.584066 29 C 4.582500 5.102009 4.331938 5.070118 5.086047 30 C 3.997504 4.386584 3.831891 4.401469 4.703014 31 C 3.290432 3.087012 2.547871 3.127866 3.706356 32 H 3.117406 4.442470 5.132798 6.640836 7.573818 33 H 1.077583 2.830809 3.658665 4.710719 5.873536 34 H 4.603847 2.599576 1.920291 2.527227 3.068567 35 H 4.668576 2.762337 2.159366 1.090501 2.156216 36 H 7.948959 5.591311 5.831133 4.937210 5.689506 37 H 8.607114 6.406961 6.778244 6.291644 7.028654 38 H 10.224535 8.199158 8.518530 8.249812 8.826488 39 H 9.038654 7.190316 6.928528 7.044344 7.142379 40 H 7.165382 5.052520 4.618471 4.582896 4.722886 41 H 4.418949 3.873276 2.715405 3.788717 3.673367 42 H 5.406019 6.148931 5.411203 6.114235 6.043623 43 H 4.481803 5.046268 4.675641 5.087283 5.452015 44 H 2.665279 1.087377 2.178349 2.673540 4.141046 45 H 3.283896 1.087798 2.157250 2.833806 4.199326 46 H 6.142451 4.161618 2.760315 2.154088 1.087939 47 H 6.760136 4.691449 3.500075 2.167304 1.088798 48 H 5.807269 4.236003 2.801852 2.164208 1.088541 16 17 18 19 20 16 C 0.000000 17 C 2.425954 0.000000 18 C 2.222531 1.366982 0.000000 19 C 7.718657 6.598854 5.687409 0.000000 20 C 3.585562 2.530008 1.466035 4.221484 0.000000 21 C 4.709606 3.022227 2.496054 3.710364 1.397609 22 C 5.960956 4.396479 3.763632 2.447630 2.416313 23 C 6.306998 5.195601 4.259288 1.428136 2.793351 24 C 5.522074 4.930386 3.751825 2.449279 2.415921 25 C 4.142018 3.752912 2.477633 3.712923 1.397102 26 C 3.835453 6.193574 5.732105 10.294086 6.750930 27 C 4.835443 7.200599 6.552168 10.588691 7.394059 28 C 6.077620 8.476382 7.895285 11.935721 8.770108 29 C 6.520183 8.906970 8.515517 12.945053 9.535690 30 C 5.821426 8.120862 7.908263 12.713400 9.053208 31 C 4.491698 6.768320 6.556216 11.450792 7.717620 32 H 7.019728 8.422508 7.637422 9.956753 7.914763 33 H 5.498901 7.237863 7.041725 11.446392 8.022532 34 H 2.529519 4.276047 3.264168 7.120504 3.851964 35 H 2.116085 4.252488 4.323020 9.779637 5.689181 36 H 3.481334 1.075997 2.203989 6.591134 2.927950 37 H 4.814707 2.731866 2.718732 4.574225 2.152963 38 H 6.848463 5.060188 4.636396 2.663078 3.397055 39 H 6.161841 5.866960 4.619035 2.666453 3.396349 40 H 3.756435 4.016533 2.671386 4.586376 2.141200 41 H 4.860424 7.124752 6.299115 9.863621 6.960384 42 H 7.577936 9.966675 9.588033 13.970054 10.605085 43 H 6.462008 8.660932 8.591109 13.577671 9.806523 44 H 3.060608 4.679213 4.609155 9.551297 5.750811 45 H 2.612784 3.914417 3.434890 7.858009 4.297250 46 H 2.746485 4.795068 4.156548 8.493028 5.033093 47 H 2.700450 4.527288 4.398555 9.380572 5.562984 48 H 3.426836 5.714393 5.382086 10.168027 6.486029 21 22 23 24 25 21 C 0.000000 22 C 1.381181 0.000000 23 C 2.405171 1.397839 0.000000 24 C 2.778976 2.417171 1.396744 0.000000 25 C 2.406672 2.780412 2.406081 1.382418 0.000000 26 C 8.006733 9.053898 9.029225 7.937263 6.724686 27 C 8.714705 9.636474 9.416523 8.208709 7.112191 28 C 10.091521 11.018853 10.782768 9.556886 8.478999 29 C 10.813095 11.837593 11.731431 10.566274 9.411061 30 C 10.258643 11.376353 11.430821 10.364252 9.128767 31 C 8.899571 10.035893 10.144056 9.126355 7.864618 32 H 8.766254 9.322866 9.097499 8.272127 7.647446 33 H 8.957921 10.007976 10.220223 9.410083 8.289036 34 H 5.171753 6.047497 5.879190 4.757097 3.587603 35 H 6.790271 8.055140 8.380821 7.520637 6.149032 36 H 2.920029 4.238645 5.259849 5.269691 4.275324 37 H 1.081305 2.128747 3.380928 3.860036 3.390229 38 H 2.142268 1.080354 2.148092 3.394239 3.860717 39 H 3.859351 3.394570 2.147291 1.080397 2.142614 40 H 3.382827 3.860288 3.387276 2.139821 1.079924 41 H 8.304937 9.114510 8.760833 7.496297 6.497323 42 H 11.888748 12.904893 12.773589 11.589030 10.452530 43 H 10.959324 12.127339 12.268079 11.252492 9.987175 44 H 6.678151 7.855406 8.218807 7.485604 6.241785 45 H 5.251090 6.310060 6.565216 5.828765 4.665919 46 H 6.391704 7.365637 7.231956 6.067417 4.845309 47 H 6.770551 7.910614 8.043877 7.063533 5.760936 48 H 7.795470 8.883886 8.868149 7.746153 6.474189 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398948 1.382765 0.000000 29 C 2.815018 2.423808 1.382615 0.000000 30 C 2.436441 2.783112 2.378410 1.387517 0.000000 31 C 1.389480 2.373343 2.712963 2.384858 1.379957 32 H 5.219429 5.217231 5.837747 6.421946 6.417072 33 H 3.299341 4.156629 4.572542 4.310189 3.475481 34 H 3.183455 3.589347 4.971571 5.853318 5.616075 35 H 2.703271 3.936453 4.873799 4.939450 4.025450 36 H 7.237603 8.269579 9.538243 9.933431 9.099159 37 H 8.289523 9.135575 10.493412 11.097908 10.419981 38 H 10.022326 10.652044 12.034733 12.820210 12.310186 39 H 8.176288 8.266902 9.568583 10.673185 10.610423 40 H 5.921095 6.188385 7.535799 8.523232 8.337642 41 H 2.139501 1.078137 2.143348 3.396538 3.861147 42 H 3.894348 3.393718 2.137990 1.079634 2.159455 43 H 3.399039 3.862468 3.373386 2.160342 1.079991 44 H 2.875985 4.168982 5.145571 5.204567 4.236081 45 H 3.446113 4.434950 5.672236 6.126203 5.453397 46 H 3.356467 3.618659 4.725442 5.487659 5.321944 47 H 3.999982 4.622973 5.535506 5.919148 5.450335 48 H 2.664997 3.048457 3.806722 4.220476 3.951937 31 32 33 34 35 31 C 0.000000 32 H 5.842027 0.000000 33 H 2.878323 4.148060 0.000000 34 H 4.418745 5.252842 5.157681 0.000000 35 H 2.790460 7.032581 4.431202 3.528517 0.000000 36 H 7.750813 9.266452 8.091116 5.310275 5.194027 37 H 9.043818 9.166927 9.002360 5.702574 6.803444 38 H 10.955918 10.101579 10.795802 7.067911 8.924630 39 H 9.443333 8.329718 9.800522 5.026520 8.055905 40 H 7.130439 7.186663 7.784751 2.795166 5.600139 41 H 3.357013 5.088655 4.841905 3.145984 4.416494 42 H 3.376705 7.120446 5.082385 6.901671 5.937996 43 H 2.127788 7.110582 3.742407 6.533516 4.513886 44 H 2.948584 5.147013 2.581332 3.520634 2.464764 45 H 4.132137 4.646105 3.732581 2.361646 3.245258 46 H 4.347492 7.416441 6.336794 2.607519 3.053052 47 H 4.501478 8.586371 6.693987 3.903165 2.518052 48 H 3.199106 7.636158 5.733021 3.698617 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297301 0.000000 38 H 4.700328 2.456134 0.000000 39 H 6.281171 4.940368 4.283847 0.000000 40 H 4.740898 4.280254 4.940613 2.472533 0.000000 41 H 8.198207 8.838702 10.154475 7.450085 5.522643 42 H 10.988269 12.176670 13.892013 11.657933 9.545067 43 H 9.585888 11.034369 13.026427 11.553243 9.242458 44 H 5.546401 6.652858 8.645566 8.045799 5.849787 45 H 4.818020 5.401915 7.141808 6.379178 4.346115 46 H 5.810437 6.836007 8.392492 6.285642 3.953951 47 H 5.427257 6.972913 8.846514 7.466402 5.083478 48 H 6.716995 8.086093 9.876456 7.999786 5.623592 41 42 43 44 45 41 H 0.000000 42 H 4.275480 0.000000 43 H 4.940532 2.521892 0.000000 44 H 4.625741 6.213792 4.689134 0.000000 45 H 4.473075 7.183208 6.118083 1.769822 0.000000 46 H 3.387612 6.440841 6.183990 4.647809 4.310888 47 H 4.739945 6.824296 6.074715 4.784544 4.893257 48 H 3.332834 5.111122 4.706339 4.428243 4.766210 46 47 48 46 H 0.000000 47 H 1.771222 0.000000 48 H 1.766837 1.768463 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395142 0.0704339 0.0655753 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3088586292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2690560991 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000008 -0.000006 0.000007 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002264 -0.000001496 2 9 -0.000000809 -0.000000411 0.000000256 3 9 0.000002735 0.000001858 0.000000866 4 8 0.000000717 -0.000000540 -0.000000057 5 7 -0.000000733 0.000002028 -0.000000453 6 7 0.000000643 0.000000625 0.000000320 7 7 -0.000001449 0.000002122 0.000000935 8 7 0.000001830 -0.000002021 -0.000002861 9 7 -0.000003070 0.000001530 0.000000288 10 6 -0.000001175 -0.000000880 0.000003690 11 6 -0.000004343 0.000000240 0.000001026 12 6 -0.000002450 0.000001711 0.000001099 13 6 -0.000002730 0.000000962 -0.000000449 14 6 0.000000101 0.000001961 0.000000227 15 6 0.000000559 -0.000000113 -0.000001985 16 6 -0.000000994 -0.000002105 -0.000000246 17 6 -0.000000122 -0.000001760 -0.000003009 18 6 -0.000002858 0.000000754 0.000003423 19 6 0.000001345 -0.000000836 0.000001149 20 6 0.000001527 0.000000148 -0.000005794 21 6 -0.000002482 -0.000000794 0.000000293 22 6 0.000001500 -0.000002134 0.000001084 23 6 -0.000002227 0.000000507 -0.000003101 24 6 -0.000002266 0.000001075 0.000000775 25 6 0.000001620 -0.000002006 0.000002877 26 6 0.000001980 0.000001753 -0.000000041 27 6 0.000000883 0.000000627 -0.000000010 28 6 0.000000832 0.000001533 0.000001293 29 6 0.000002631 0.000000446 -0.000000374 30 6 0.000000036 0.000000993 -0.000000055 31 6 0.000001904 -0.000000557 -0.000001184 32 1 -0.000001802 0.000001769 0.000002511 33 1 0.000000345 -0.000000693 0.000000862 34 1 0.000000784 -0.000000035 0.000001622 35 1 0.000002407 -0.000002100 -0.000001328 36 1 -0.000000855 -0.000001675 -0.000001592 37 1 -0.000003060 -0.000000855 -0.000000542 38 1 -0.000002268 -0.000000734 -0.000000207 39 1 -0.000000845 0.000001421 0.000001351 40 1 0.000000137 0.000000380 0.000000381 41 1 0.000001085 0.000001815 0.000000223 42 1 0.000002212 0.000000410 0.000001476 43 1 0.000001811 -0.000001213 0.000000158 44 1 0.000000794 -0.000001731 -0.000000315 45 1 -0.000000883 0.000000205 -0.000001062 46 1 0.000001949 -0.000000364 -0.000000522 47 1 0.000003015 -0.000000517 -0.000001968 48 1 0.000001937 -0.000000535 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005794 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003237 RMS 0.000000688 Search for a local minimum. Step number 223 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 DE= 3.16D-10 DEPred=-5.78D-12 R=-5.46D+01 Trust test=-5.46D+01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00000 0.00021 0.00202 0.00255 Eigenvalues --- 0.00328 0.00511 0.00649 0.00732 0.00834 Eigenvalues --- 0.01202 0.01404 0.01553 0.01710 0.01746 Eigenvalues --- 0.01866 0.01941 0.02004 0.02028 0.02115 Eigenvalues --- 0.02130 0.02157 0.02170 0.02228 0.02251 Eigenvalues --- 0.02283 0.02304 0.02316 0.02370 0.02565 Eigenvalues --- 0.02683 0.03075 0.03208 0.03525 0.03988 Eigenvalues --- 0.04372 0.04431 0.04597 0.04902 0.05169 Eigenvalues --- 0.05204 0.05477 0.05563 0.05967 0.06592 Eigenvalues --- 0.06961 0.07385 0.07599 0.08431 0.09671 Eigenvalues --- 0.10201 0.10674 0.11695 0.12173 0.12398 Eigenvalues --- 0.12913 0.13509 0.14126 0.14589 0.14795 Eigenvalues --- 0.15151 0.15396 0.15601 0.15667 0.15892 Eigenvalues --- 0.16252 0.16939 0.17458 0.17989 0.18628 Eigenvalues --- 0.18899 0.19954 0.20118 0.20730 0.21349 Eigenvalues --- 0.21675 0.22013 0.22304 0.22856 0.23352 Eigenvalues --- 0.23496 0.24121 0.24687 0.25327 0.25536 Eigenvalues --- 0.26605 0.27142 0.27769 0.28651 0.30404 Eigenvalues --- 0.30564 0.31005 0.33185 0.33501 0.34510 Eigenvalues --- 0.35163 0.35825 0.36734 0.37137 0.38569 Eigenvalues --- 0.39743 0.40334 0.41234 0.41888 0.43284 Eigenvalues --- 0.44017 0.44874 0.45208 0.46130 0.46372 Eigenvalues --- 0.46624 0.46878 0.47572 0.47595 0.48022 Eigenvalues --- 0.48806 0.49465 0.49928 0.50215 0.51602 Eigenvalues --- 0.51982 0.52883 0.53633 0.54975 0.56562 Eigenvalues --- 0.57510 0.58108 0.59211 0.60125 0.61048 Eigenvalues --- 0.62297 0.63280 0.63844 0.64144 0.66941 Eigenvalues --- 0.70638 0.74557 1.34033 Eigenvalue 1 is 3.05D-10 Eigenvector: D16 D15 D19 D18 D60 1 0.24842 0.23864 0.22481 0.21502 0.20326 D61 D62 D57 D14 D58 1 0.20209 0.20031 0.19933 0.19888 0.19815 Eigenvalue 2 is 1.52D-06 Eigenvector: D67 D65 D63 D30 D32 1 -0.28675 -0.28327 -0.24252 -0.22664 -0.20989 D36 D68 D66 D106 D38 1 -0.20402 -0.20120 -0.19772 0.19395 -0.18727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.41091599D-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= 1.00000000D-04 Quartic linear search produced a step of -0.98433. Iteration 1 RMS(Cart)= 0.00199557 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000169 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 3.27789 -0.00000 -0.00000 -0.00015 -0.00016 3.27773 R2 3.23835 -0.00000 -0.00000 -0.00007 -0.00007 3.23828 R3 2.56660 0.00000 0.00000 0.00010 0.00011 2.56670 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64682 0.00000 0.00000 -0.00008 -0.00008 2.64675 R6 1.83137 0.00000 0.00000 0.00003 0.00003 1.83140 R7 2.54717 0.00000 0.00000 -0.00010 -0.00010 2.54707 R8 2.54392 -0.00000 -0.00000 -0.00012 -0.00012 2.54380 R9 2.71738 -0.00000 -0.00000 0.00014 0.00014 2.71752 R10 2.49112 -0.00000 -0.00000 0.00008 0.00008 2.49121 R11 2.56332 0.00000 0.00000 0.00003 0.00003 2.56336 R12 2.48332 0.00000 0.00000 0.00013 0.00013 2.48344 R13 2.45687 0.00000 0.00000 0.00016 0.00017 2.45703 R14 2.60013 0.00000 0.00001 -0.00006 -0.00005 2.60008 R15 2.18950 -0.00000 -0.00000 0.00004 0.00004 2.18954 R16 2.03510 -0.00000 -0.00000 -0.00007 -0.00007 2.03503 R17 2.03634 -0.00000 -0.00000 -0.00001 -0.00002 2.03632 R18 2.92366 -0.00000 -0.00000 -0.00016 -0.00016 2.92349 R19 2.05485 -0.00000 -0.00001 -0.00010 -0.00011 2.05474 R20 2.05564 -0.00000 -0.00000 -0.00011 -0.00011 2.05553 R21 2.95115 -0.00000 -0.00000 0.00016 0.00016 2.95131 R22 2.86661 0.00000 0.00000 0.00004 0.00004 2.86665 R23 2.88938 -0.00000 0.00000 0.00010 0.00010 2.88948 R24 2.83258 -0.00000 -0.00000 -0.00012 -0.00012 2.83246 R25 2.06075 -0.00000 -0.00001 0.00007 0.00006 2.06081 R26 2.05591 0.00000 0.00000 -0.00002 -0.00002 2.05588 R27 2.05753 -0.00000 -0.00000 0.00008 0.00007 2.05760 R28 2.05704 -0.00000 -0.00000 -0.00003 -0.00003 2.05701 R29 2.58322 -0.00000 -0.00000 -0.00010 -0.00010 2.58312 R30 2.03334 -0.00000 -0.00000 -0.00011 -0.00011 2.03323 R31 2.77041 -0.00000 -0.00000 -0.00005 -0.00005 2.77035 R32 2.69879 0.00000 0.00000 0.00006 0.00006 2.69885 R33 2.64110 0.00000 0.00001 -0.00017 -0.00016 2.64094 R34 2.64014 -0.00000 -0.00000 -0.00002 -0.00003 2.64011 R35 2.61005 0.00000 0.00000 -0.00004 -0.00003 2.61002 R36 2.04337 0.00000 0.00000 -0.00007 -0.00007 2.04330 R37 2.64153 -0.00000 -0.00000 0.00002 0.00001 2.64155 R38 2.04157 0.00000 0.00000 -0.00007 -0.00007 2.04150 R39 2.63946 -0.00000 -0.00001 0.00012 0.00011 2.63958 R40 2.61239 -0.00000 -0.00001 0.00003 0.00002 2.61241 R41 2.04165 -0.00000 -0.00000 -0.00003 -0.00003 2.04162 R42 2.04076 -0.00000 -0.00000 -0.00006 -0.00006 2.04070 R43 2.62798 -0.00000 -0.00000 0.00001 0.00001 2.62799 R44 2.62574 -0.00000 -0.00000 -0.00002 -0.00002 2.62571 R45 2.61305 -0.00000 -0.00000 -0.00006 -0.00006 2.61298 R46 2.03738 -0.00000 -0.00000 -0.00003 -0.00004 2.03735 R47 2.61276 -0.00000 -0.00000 -0.00006 -0.00006 2.61270 R48 2.62203 0.00000 0.00000 -0.00015 -0.00015 2.62188 R49 2.04021 -0.00000 -0.00000 -0.00008 -0.00008 2.04013 R50 2.60774 -0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04089 -0.00000 -0.00000 -0.00002 -0.00003 2.04086 A1 1.56068 -0.00000 -0.00000 -0.00005 -0.00005 1.56062 A2 1.86474 0.00000 0.00000 -0.00008 -0.00007 1.86467 A3 1.91596 0.00000 0.00000 -0.00003 -0.00003 1.91593 A4 2.11967 -0.00000 -0.00000 0.00008 0.00008 2.11975 A5 2.24492 0.00000 -0.00000 -0.00003 -0.00003 2.24488 A6 1.78092 -0.00000 -0.00000 0.00018 0.00018 1.78110 A7 1.78369 -0.00000 -0.00000 0.00008 0.00008 1.78377 A8 1.95957 -0.00000 -0.00001 -0.00003 -0.00003 1.95954 A9 2.01601 -0.00000 0.00000 -0.00022 -0.00022 2.01579 A10 2.11951 -0.00000 0.00000 0.00008 0.00008 2.11959 A11 2.14763 0.00000 -0.00000 0.00014 0.00014 2.14777 A12 1.92816 -0.00000 -0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 0.00000 -0.00000 -0.00005 -0.00005 2.13669 A14 2.21824 0.00000 0.00000 0.00006 0.00007 2.21831 A15 1.97405 -0.00000 -0.00001 -0.00008 -0.00009 1.97397 A16 1.88671 0.00000 0.00000 0.00037 0.00037 1.88708 A17 1.87851 0.00000 0.00000 -0.00013 -0.00013 1.87838 A18 1.92570 0.00000 -0.00000 0.00003 0.00003 1.92573 A19 1.89643 -0.00000 0.00000 -0.00008 -0.00008 1.89635 A20 1.90079 0.00000 0.00000 -0.00011 -0.00011 1.90068 A21 1.92038 -0.00000 0.00000 0.00003 0.00003 1.92041 A22 1.92719 -0.00000 -0.00001 0.00010 0.00009 1.92729 A23 1.86251 0.00000 -0.00000 -0.00013 -0.00013 1.86238 A24 1.90327 0.00000 0.00001 0.00030 0.00031 1.90357 A25 1.93792 -0.00000 -0.00001 0.00003 0.00002 1.93794 A26 1.91249 0.00000 0.00001 -0.00034 -0.00033 1.91215 A27 1.93823 -0.00000 -0.00001 -0.00005 -0.00005 1.93817 A28 1.91927 0.00000 0.00000 0.00004 0.00004 1.91931 A29 1.87950 -0.00000 0.00000 0.00008 0.00008 1.87957 A30 1.91685 -0.00000 0.00000 -0.00030 -0.00030 1.91655 A31 1.91403 0.00000 -0.00000 0.00001 0.00001 1.91404 A32 1.89513 0.00000 0.00001 0.00023 0.00024 1.89537 A33 1.91373 -0.00000 -0.00000 0.00001 0.00001 1.91374 A34 1.93112 0.00000 0.00000 0.00004 0.00005 1.93116 A35 1.92708 -0.00000 -0.00000 -0.00008 -0.00008 1.92701 A36 1.90100 -0.00000 -0.00000 -0.00001 -0.00001 1.90098 A37 1.89441 0.00000 -0.00000 0.00012 0.00012 1.89453 A38 1.89587 -0.00000 -0.00000 -0.00008 -0.00009 1.89579 A39 1.98503 0.00000 0.00000 0.00003 0.00003 1.98506 A40 2.14216 -0.00000 -0.00000 0.00026 0.00026 2.14242 A41 2.15598 -0.00000 -0.00000 -0.00028 -0.00029 2.15569 A42 1.92916 0.00000 0.00000 0.00013 0.00013 1.92929 A43 2.11098 0.00000 0.00000 -0.00013 -0.00013 2.11085 A44 2.24270 -0.00000 -0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 -0.00007 -0.00007 1.99020 A46 2.08533 -0.00000 -0.00001 0.00013 0.00012 2.08545 A47 2.20751 0.00000 0.00001 -0.00006 -0.00005 2.20746 A48 2.11674 -0.00000 -0.00000 -0.00007 -0.00007 2.11667 A49 2.09139 0.00000 0.00001 0.00003 0.00004 2.09142 A50 2.07506 -0.00000 -0.00000 0.00004 0.00003 2.07510 A51 2.10858 -0.00000 -0.00000 0.00003 0.00003 2.10861 A52 2.09496 0.00000 -0.00000 -0.00001 -0.00001 2.09495 A53 2.07946 0.00000 0.00000 -0.00001 -0.00001 2.07945 A54 2.09217 -0.00000 -0.00000 0.00002 0.00001 2.09219 A55 2.10305 0.00000 -0.00000 0.00004 0.00004 2.10310 A56 2.08792 0.00000 0.00000 -0.00006 -0.00005 2.08786 A57 2.09470 -0.00000 -0.00001 0.00007 0.00006 2.09477 A58 2.09838 -0.00000 0.00000 -0.00002 -0.00001 2.09837 A59 2.09010 0.00000 0.00000 -0.00005 -0.00005 2.09005 A60 2.09331 0.00000 0.00000 -0.00003 -0.00003 2.09328 A61 2.08816 -0.00000 -0.00000 -0.00006 -0.00007 2.08809 A62 2.10172 -0.00000 -0.00000 0.00009 0.00009 2.10181 A63 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A64 2.07834 -0.00000 -0.00000 -0.00005 -0.00006 2.07828 A65 2.09773 -0.00000 0.00000 0.00006 0.00006 2.09779 A66 2.10060 0.00000 0.00000 -0.00018 -0.00017 2.10042 A67 2.13658 -0.00000 -0.00000 0.00017 0.00017 2.13675 A68 2.04600 -0.00000 -0.00000 0.00001 0.00001 2.04601 A69 2.09019 0.00000 -0.00000 0.00002 0.00002 2.09021 A70 2.08740 0.00000 0.00000 -0.00014 -0.00014 2.08726 A71 2.10555 -0.00000 -0.00000 0.00012 0.00012 2.10567 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 0.00004 0.00004 2.07436 A74 2.13702 0.00000 0.00000 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0.99982 -0.00000 0.00001 -0.00060 -0.00059 0.99924 D63 2.30281 0.00000 -0.00004 -0.00100 -0.00104 2.30177 D64 -0.84485 0.00000 -0.00001 -0.00070 -0.00071 -0.84556 D65 -1.84239 -0.00000 -0.00005 -0.00123 -0.00128 -1.84367 D66 1.29314 -0.00000 -0.00001 -0.00093 -0.00094 1.29220 D67 0.25044 -0.00000 -0.00004 -0.00125 -0.00130 0.24914 D68 -2.89722 0.00000 -0.00001 -0.00095 -0.00096 -2.89818 D69 -0.01061 -0.00000 -0.00001 -0.00021 -0.00022 -0.01083 D70 -3.14019 0.00000 0.00001 0.00017 0.00018 -3.14001 D71 3.10262 -0.00000 0.00000 -0.00018 -0.00017 3.10245 D72 -0.02695 0.00000 0.00002 0.00021 0.00023 -0.02672 D73 2.88010 0.00000 0.00002 0.00048 0.00050 2.88060 D74 -0.26209 0.00000 0.00001 -0.00004 -0.00003 -0.26212 D75 -0.27410 -0.00000 0.00001 0.00008 0.00008 -0.27402 D76 2.86690 -0.00000 -0.00001 -0.00045 -0.00045 2.86644 D77 3.13005 -0.00000 -0.00000 -0.00081 -0.00081 3.12924 D78 -0.03216 -0.00000 -0.00000 -0.00058 -0.00058 -0.03274 D79 -0.01095 0.00000 0.00001 -0.00029 -0.00028 -0.01123 D80 3.11003 0.00000 0.00001 -0.00006 -0.00005 3.10998 D81 -3.13320 0.00000 0.00000 0.00055 0.00056 -3.13265 D82 0.00073 0.00000 0.00001 0.00076 0.00077 0.00150 D83 0.00780 -0.00000 -0.00001 0.00004 0.00004 0.00784 D84 -3.14145 -0.00000 -0.00000 0.00025 0.00025 -3.14120 D85 0.00616 -0.00000 -0.00001 0.00020 0.00019 0.00636 D86 3.13794 -0.00000 -0.00000 0.00050 0.00049 3.13843 D87 -3.11499 -0.00000 -0.00001 -0.00003 -0.00003 -3.11503 D88 0.01678 -0.00000 -0.00000 0.00027 0.00027 0.01705 D89 3.14087 -0.00000 -0.00001 0.00028 0.00028 3.14115 D90 0.00188 0.00000 -0.00000 0.00013 0.00013 0.00201 D91 0.00901 -0.00000 -0.00001 -0.00001 -0.00002 0.00899 D92 -3.12998 -0.00000 -0.00000 -0.00016 -0.00016 -3.13015 D93 3.13922 0.00000 0.00001 -0.00052 -0.00052 3.13871 D94 0.00003 0.00000 0.00000 -0.00059 -0.00059 -0.00056 D95 -0.00497 0.00000 0.00000 -0.00038 -0.00037 -0.00535 D96 3.13901 -0.00000 -0.00000 -0.00044 -0.00045 3.13857 D97 0.00007 0.00000 0.00000 0.00029 0.00029 0.00036 D98 -3.13378 -0.00000 -0.00000 0.00008 0.00008 -3.13370 D99 3.13925 0.00000 0.00001 0.00035 0.00036 3.13961 D100 0.00540 0.00000 0.00000 0.00015 0.00015 0.00555 D101 3.13457 -0.00000 -0.00000 -0.00093 -0.00094 3.13363 D102 -0.01705 -0.00000 -0.00001 -0.00076 -0.00077 -0.01783 D103 -0.00497 0.00000 0.00001 -0.00023 -0.00022 -0.00519 D104 3.12660 0.00000 0.00000 -0.00006 -0.00006 3.12654 D105 0.03258 0.00000 0.00001 0.00091 0.00091 0.03349 D106 -3.13463 0.00000 0.00001 0.00113 0.00114 -3.13349 D107 -3.11112 -0.00000 -0.00000 0.00018 0.00018 -3.11094 D108 0.00486 -0.00000 0.00000 0.00040 0.00041 0.00526 D109 -3.13946 -0.00000 -0.00001 0.00023 0.00022 -3.13924 D110 -0.00046 -0.00000 -0.00001 -0.00015 -0.00016 -0.00061 D111 0.01227 -0.00000 -0.00000 0.00006 0.00006 0.01233 D112 -3.13191 -0.00000 -0.00000 -0.00032 -0.00032 -3.13223 D113 -3.13798 0.00000 0.00000 -0.00002 -0.00002 -3.13800 D114 -0.00494 0.00000 0.00000 -0.00013 -0.00013 -0.00506 D115 0.00621 0.00000 0.00000 0.00035 0.00036 0.00656 D116 3.13925 0.00000 0.00001 0.00025 0.00025 3.13950 D117 -0.00627 0.00000 0.00000 -0.00018 -0.00018 -0.00645 D118 3.12993 0.00000 0.00000 0.00000 0.00001 3.12994 D119 -3.13917 0.00000 0.00000 -0.00007 -0.00007 -3.13924 D120 -0.00297 0.00000 0.00000 0.00011 0.00011 -0.00285 D121 3.11709 0.00000 -0.00000 0.00002 0.00002 3.11711 D122 0.00082 -0.00000 -0.00001 -0.00020 -0.00021 0.00062 D123 -0.01925 0.00000 -0.00000 -0.00016 -0.00016 -0.01941 D124 -3.13551 -0.00000 -0.00001 -0.00038 -0.00039 -3.13590 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.009318 0.000006 NO RMS Displacement 0.001996 0.000004 NO Predicted change in Energy=-3.788041D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904404 8.065453 6.676445 2 9 0 -1.753137 11.004128 3.034331 3 9 0 2.296006 9.256592 -0.099529 4 8 0 1.182627 8.325649 4.444904 5 7 0 1.088573 11.263326 5.002314 6 7 0 2.344395 11.048959 5.442388 7 7 0 2.231272 12.967015 4.248380 8 7 0 -0.468744 7.322029 6.504890 9 7 0 3.558971 4.027046 12.059104 10 6 0 2.985865 12.097217 4.965356 11 6 0 1.044266 12.404539 4.289774 12 6 0 0.040248 10.305421 5.229058 13 6 0 0.060562 9.133097 4.219804 14 6 0 -1.250998 8.300242 4.378792 15 6 0 -1.234952 7.071455 3.468953 16 6 0 -1.416451 7.873394 5.806044 17 6 0 -2.171881 7.351790 8.051435 18 6 0 -0.871824 7.023282 7.786054 19 6 0 2.811994 4.539022 11.336339 20 6 0 0.074598 6.394026 8.712068 21 6 0 -0.173713 6.353215 10.086748 22 6 0 0.717581 5.745114 10.948967 23 6 0 1.887917 5.168161 10.447557 24 6 0 2.150126 5.212427 9.076298 25 6 0 1.249826 5.819944 8.221023 26 6 0 0.168863 9.642872 2.795168 27 6 0 1.207141 9.217285 1.973691 28 6 0 1.288857 9.682395 0.674098 29 6 0 0.368192 10.567066 0.143746 30 6 0 -0.668057 11.004310 0.956143 31 6 0 -0.745494 10.537253 2.252345 32 1 0 4.036979 12.243663 5.148140 33 1 0 0.135356 12.770994 3.841712 34 1 0 1.064915 7.918049 5.316239 35 1 0 -2.087959 8.945408 4.109489 36 1 0 -2.731544 7.192654 8.956474 37 1 0 -1.063075 6.817482 10.490025 38 1 0 0.521947 5.719072 12.011104 39 1 0 3.056577 4.768401 8.691058 40 1 0 1.444838 5.850135 7.159312 41 1 0 1.946177 8.534188 2.360399 42 1 0 0.470689 10.906585 -0.875928 43 1 0 -1.411228 11.703174 0.601694 44 1 0 -0.911842 10.828431 5.181609 45 1 0 0.172149 9.903935 6.231349 46 1 0 -0.367834 6.456422 3.700089 47 1 0 -2.136642 6.477596 3.609846 48 1 0 -1.177085 7.373093 2.424660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819359 0.000000 3 F 8.624204 5.410224 0.000000 4 O 4.663829 4.216951 4.770549 0.000000 5 N 5.382654 3.466332 5.613705 2.991571 0.000000 6 N 6.162313 4.752948 5.824755 3.124275 1.347852 7 N 7.503064 4.604601 5.716270 4.762410 2.185573 8 N 2.552361 5.220373 7.416517 2.824505 4.496309 9 N 9.330432 12.583509 13.295698 9.060963 10.405042 10 C 7.340178 5.232766 5.847915 4.212750 2.072790 11 C 6.333708 3.370868 5.544584 4.084183 1.346122 12 C 3.972828 2.919118 5.880674 2.416490 1.438047 13 C 3.995744 2.862797 4.865090 1.400597 2.491386 14 C 2.840437 3.061163 5.792340 2.434656 3.826518 15 C 3.750080 3.990404 5.475084 2.893125 5.032072 16 C 1.734500 4.194907 7.111354 2.968576 4.291009 17 C 1.713622 6.219827 9.488335 5.020776 5.935302 18 C 2.539436 6.261207 8.786651 4.132821 5.437861 19 C 8.174811 11.470020 12.381469 8.030271 9.397143 20 C 3.976416 7.538591 9.527495 4.813272 6.204877 21 C 4.692398 8.594310 10.876091 6.128667 7.180113 22 C 6.062771 9.818510 11.700050 7.012722 8.121020 23 C 6.751439 10.112947 11.319135 6.819018 8.212226 24 C 6.280711 9.234968 10.028577 5.663746 7.371405 25 C 4.968466 7.924350 9.062926 4.532345 6.325859 26 C 5.195914 2.367340 3.612924 2.341884 2.888465 27 C 6.351961 3.616768 2.342096 2.627262 3.656897 28 C 7.498407 4.070799 1.339461 4.008868 4.612257 29 C 7.722960 3.612000 2.343713 4.918049 4.960787 30 C 6.808817 2.344412 3.599254 4.771971 4.418636 31 C 5.508480 1.358241 4.052422 3.662807 3.384275 32 H 8.244753 6.287295 6.284235 4.898235 3.110535 33 H 6.278373 2.709259 5.705507 4.606702 2.128070 34 H 4.198497 4.761555 5.712952 0.969133 3.360058 35 H 2.833754 2.346572 6.085377 3.345644 4.032398 36 H 2.447487 7.110302 10.561595 6.079365 6.840983 37 H 4.414898 8.578553 11.374152 6.622782 7.383095 38 H 6.760471 10.662564 12.740830 8.029827 8.954493 39 H 7.103697 9.696195 9.899330 5.847694 7.724242 40 H 4.904763 7.335269 8.063449 3.683061 5.837996 41 H 6.509693 4.498857 2.587565 2.229721 3.894020 42 H 8.746520 4.499449 2.580127 5.956453 5.921383 43 H 7.236380 2.554073 4.496783 5.736377 5.080151 44 H 3.720065 2.312887 6.375844 3.345662 2.054980 45 H 3.611552 3.890768 6.708937 2.589100 2.048976 46 H 4.228695 4.800409 5.419786 2.540214 5.188761 47 H 3.537623 4.579060 6.413318 3.889752 5.936682 48 H 4.641192 3.726654 4.688439 3.249152 5.187622 6 7 8 9 10 6 N 0.000000 7 N 2.262164 0.000000 8 N 4.788807 6.651901 0.000000 9 N 9.724371 11.945427 7.611090 0.000000 10 C 1.318290 1.356470 6.091544 10.759990 0.000000 11 C 2.203735 1.314182 5.746986 11.699086 2.078620 12 C 2.430525 3.584187 3.284425 9.922144 3.457851 13 C 3.221976 4.405873 2.963402 9.988255 4.230751 14 C 4.649036 5.824258 2.467613 10.019142 5.719448 15 C 5.703219 6.883301 3.141143 10.297612 6.731478 16 C 4.935627 6.455785 1.300206 8.868482 6.158556 17 C 6.393195 8.085897 2.300730 7.743255 7.658022 18 C 5.660646 7.581048 1.375901 6.846045 6.970145 19 C 8.794122 11.027577 6.469256 1.158656 9.886656 20 C 6.124638 8.232857 2.455207 5.380158 7.418876 21 C 7.068307 9.144005 3.722278 4.820185 8.318964 22 C 7.816631 9.967194 4.862494 3.501094 9.016537 23 C 7.735883 9.968440 5.073226 2.586822 8.903474 24 C 6.878093 9.135043 4.233325 3.505296 8.062174 25 C 6.021752 8.235639 2.855671 4.824676 7.281302 26 C 3.703754 4.173162 4.422091 11.351248 4.320766 27 C 4.084144 4.503723 5.189639 11.583835 4.517513 28 C 5.071316 4.944934 6.531358 12.913356 5.208272 29 C 5.675667 5.106744 7.189915 13.961686 5.695743 30 C 5.404004 4.805949 6.662396 13.777726 5.533478 31 C 4.470529 4.330015 5.338389 12.533305 4.870006 32 H 2.092544 2.143218 6.809170 10.747219 1.076893 33 H 3.226053 2.143984 6.094971 12.478113 3.137188 34 H 3.384610 5.290819 2.029838 8.174745 4.612875 35 H 5.084025 5.903250 3.315895 10.921285 6.034078 36 H 7.279083 8.952035 3.338751 7.695321 8.524819 37 H 7.415854 9.360961 4.060677 5.622441 8.648207 38 H 8.653152 10.757060 5.819736 3.476891 9.818055 39 H 7.106790 9.361398 4.871164 3.485074 8.221764 40 H 5.548406 7.729293 2.501308 5.639252 6.798106 41 H 3.997663 4.826562 4.947523 10.815744 4.534526 42 H 6.591825 5.796857 8.258817 14.972661 6.470263 43 H 6.161576 5.306921 7.411507 14.659402 6.207353 44 H 3.274098 3.914540 3.773892 10.655841 4.104717 45 H 2.579184 4.189822 2.674286 8.942657 3.785528 46 H 5.610988 7.031627 2.937068 9.549597 6.683320 47 H 6.658474 7.848500 3.446191 10.480227 7.723835 48 H 5.917727 6.799618 4.141574 11.244944 6.789892 11 12 13 14 15 11 C 0.000000 12 C 2.509303 0.000000 13 C 3.416855 1.547045 0.000000 14 C 4.703341 2.531998 1.561767 0.000000 15 C 5.857505 3.896490 2.548039 1.529046 0.000000 16 C 5.374521 2.893032 2.506905 1.498873 2.477507 17 C 7.072762 4.645779 4.778938 3.903318 4.685676 18 C 6.697260 4.259406 4.247211 3.658392 4.332614 19 C 10.707254 8.844931 8.906232 8.891689 9.202540 20 C 7.524839 5.237514 5.261477 4.916111 5.446474 21 C 8.467993 6.266009 6.496435 6.126355 6.740720 22 C 9.423349 7.346600 7.562522 7.319234 7.843607 23 C 9.539141 7.552354 7.605580 7.516158 7.878817 24 C 8.709777 6.722457 6.582057 6.570298 6.808602 25 C 7.671628 5.525798 5.329267 5.212364 5.506594 26 C 3.259905 2.525734 1.516966 2.515258 3.006138 27 C 3.943267 3.625340 2.523243 3.559203 3.578297 28 C 4.532440 4.763911 3.792423 4.699571 4.582339 29 C 4.585077 5.102588 4.331876 5.069111 5.083932 30 C 4.000724 4.387248 3.831946 4.400720 4.701375 31 C 3.292585 3.087387 2.547995 3.127544 3.705598 32 H 3.117532 4.442656 5.133159 6.641173 7.573946 33 H 1.077574 2.830693 3.658256 4.711481 5.873792 34 H 4.602462 2.599440 1.920218 2.527515 3.068969 35 H 4.670002 2.762668 2.159522 1.090535 2.156295 36 H 7.949753 5.591581 5.830713 4.936997 5.689232 37 H 8.608090 6.407872 6.777928 6.291348 7.027766 38 H 10.226789 8.201389 8.518967 8.249725 8.825190 39 H 9.040536 7.193210 6.929559 7.044483 7.140844 40 H 7.166235 5.054536 4.618958 4.582778 4.721404 41 H 4.417640 3.872859 2.715074 3.788215 3.672610 42 H 5.409005 6.149596 5.411095 6.113044 6.041144 43 H 4.485900 5.047078 4.675701 5.086462 5.450236 44 H 2.665679 1.087321 2.178254 2.674188 4.141552 45 H 3.283797 1.087739 2.157071 2.833575 4.199251 46 H 6.141812 4.161618 2.760112 2.154133 1.087926 47 H 6.760853 4.691795 3.500206 2.167414 1.088837 48 H 5.807624 4.236165 2.802129 2.164186 1.088523 16 17 18 19 20 16 C 0.000000 17 C 2.425804 0.000000 18 C 2.222554 1.366929 0.000000 19 C 7.718934 6.598581 5.687406 0.000000 20 C 3.585628 2.529905 1.466008 4.221514 0.000000 21 C 4.709540 3.021974 2.495905 3.710421 1.397523 22 C 5.960984 4.396145 3.763501 2.447710 2.416244 23 C 6.307200 5.195344 4.259254 1.428169 2.793348 24 C 5.522298 4.930210 3.751814 2.449352 2.415918 25 C 4.142199 3.752785 2.477624 3.712993 1.397088 26 C 3.835315 6.193261 5.731860 10.295000 6.750821 27 C 4.834894 7.199780 6.551282 10.588714 7.393184 28 C 6.076845 8.475466 7.894260 11.935561 8.769080 29 C 6.519389 8.906263 8.514747 12.945409 9.535019 30 C 5.821019 8.120687 7.908084 12.714526 9.053211 31 C 4.491670 6.768397 6.556362 11.452224 7.717960 32 H 7.019401 8.420778 7.635923 9.957705 7.913300 33 H 5.500289 7.239674 7.043325 11.449855 8.024324 34 H 2.529640 4.275371 3.263671 7.121216 3.851627 35 H 2.116231 4.252716 4.323272 9.780242 5.689458 36 H 3.481104 1.075938 2.203889 6.590625 2.927793 37 H 4.814510 2.731604 2.718527 4.574253 2.152846 38 H 6.848450 5.059789 4.636228 2.663108 3.396958 39 H 6.162164 5.866839 4.619075 2.666448 3.396366 40 H 3.756579 4.016405 2.671330 4.586467 2.141127 41 H 4.859669 7.123508 6.297753 9.862986 6.958937 42 H 7.576957 9.965819 9.587090 13.970219 10.604232 43 H 6.461617 8.660934 8.591122 13.579149 9.806778 44 H 3.062154 4.680879 4.611279 9.555330 5.753360 45 H 2.612973 3.914158 3.435862 7.862060 4.299179 46 H 2.746353 4.794839 4.155773 8.491174 5.031855 47 H 2.700040 4.526938 4.397528 9.377940 5.561405 48 H 3.426566 5.714076 5.381458 10.166746 6.485119 21 22 23 24 25 21 C 0.000000 22 C 1.381164 0.000000 23 C 2.405173 1.397846 0.000000 24 C 2.778964 2.417195 1.396805 0.000000 25 C 2.406610 2.780389 2.406124 1.382430 0.000000 26 C 8.006644 9.054173 9.029797 7.937685 6.724817 27 C 8.713860 9.635934 9.416223 8.208236 7.111463 28 C 10.090616 11.018234 10.782286 9.556117 8.477980 29 C 10.812654 11.837487 11.731422 10.565885 9.410359 30 C 10.258900 11.376980 11.431561 10.364603 9.128769 31 C 8.900055 10.036754 10.145122 9.127142 7.865077 32 H 8.764540 9.321971 9.097529 8.272178 7.646896 33 H 8.960128 10.010747 10.223098 9.412339 8.290809 34 H 5.171138 6.047306 5.879595 4.757743 3.588037 35 H 6.790539 8.055519 8.381306 7.521017 6.149313 36 H 2.919705 4.238144 5.259403 5.269379 4.275105 37 H 1.081268 2.128693 3.380890 3.859985 3.390127 38 H 2.142248 1.080318 2.148036 3.394222 3.860660 39 H 3.859322 3.394559 2.147293 1.080381 2.142668 40 H 3.382703 3.860235 3.387323 2.139845 1.079894 41 H 8.303436 9.113281 8.759889 7.495265 6.496072 42 H 11.888175 12.904645 12.773384 11.588388 10.451578 43 H 10.959916 12.128329 12.269139 11.253087 9.987381 44 H 6.680777 7.858597 8.222379 7.488909 6.244661 45 H 5.252745 6.312623 6.568700 5.832356 4.668958 46 H 6.390442 7.364124 7.230239 6.065581 4.843633 47 H 6.768960 7.908591 8.041516 7.061100 5.758787 48 H 7.794517 8.882786 8.866952 7.744876 6.473021 26 27 28 29 30 26 C 0.000000 27 C 1.390673 0.000000 28 C 2.398935 1.382732 0.000000 29 C 2.814943 2.423725 1.382584 0.000000 30 C 2.436383 2.783025 2.378344 1.387437 0.000000 31 C 1.389468 2.373341 2.712974 2.384821 1.379956 32 H 5.221390 5.219585 5.842031 6.427669 6.422321 33 H 3.298715 4.155367 4.572066 4.311202 3.477522 34 H 3.183351 3.588992 4.971171 5.852982 5.615927 35 H 2.703172 3.936145 4.873187 4.938580 4.024773 36 H 7.237238 8.268714 9.537305 9.932733 9.099011 37 H 8.289229 9.134598 10.492461 11.097450 10.420196 38 H 10.022692 10.651603 12.034276 12.820330 12.311053 39 H 8.176850 8.266559 9.567853 10.672791 10.610767 40 H 5.921041 6.187477 7.534491 8.522134 8.337216 41 H 2.139404 1.078118 2.143376 3.396495 3.861043 42 H 3.894228 3.393586 2.137900 1.079589 2.159345 43 H 3.398950 3.862367 3.373314 2.160276 1.079976 44 H 2.875512 4.168526 5.145302 5.204504 4.236145 45 H 3.446085 4.435126 5.672668 6.126752 5.453859 46 H 3.355650 3.617093 4.723150 5.485135 5.320024 47 H 3.999754 4.622098 5.533841 5.917078 5.448856 48 H 2.664723 3.047778 3.805025 4.218046 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.845470 0.000000 33 H 2.879511 4.148192 0.000000 34 H 4.418739 5.250940 5.156490 0.000000 35 H 2.790192 7.033644 4.432825 3.528785 0.000000 36 H 7.750877 9.264395 8.093070 5.309483 5.194190 37 H 9.044166 9.164592 9.004477 5.701548 6.803653 38 H 10.956946 10.100793 10.798982 7.067640 8.925042 39 H 9.444174 8.330246 9.802611 5.027564 8.056327 40 H 7.130566 7.186182 7.785853 2.795985 5.600249 41 H 3.356939 5.089514 4.839823 3.145352 4.416183 42 H 3.376625 7.127103 5.083758 6.901259 5.936942 43 H 2.127727 7.116548 3.745648 6.533406 4.513078 44 H 2.948397 5.147314 2.581763 3.520798 2.465454 45 H 4.132268 4.645921 3.732525 2.361822 3.244865 46 H 4.346466 7.415618 6.336172 2.607884 3.053111 47 H 4.500991 8.586471 6.694968 3.903415 2.518355 48 H 3.198104 7.637163 5.733051 3.699293 2.478006 36 37 38 39 40 36 H 0.000000 37 H 2.297025 0.000000 38 H 4.699725 2.456111 0.000000 39 H 6.280907 4.940299 4.283788 0.000000 40 H 4.740708 4.280074 4.940525 2.472669 0.000000 41 H 8.196889 8.837053 10.153296 7.449254 5.521327 42 H 10.987434 12.176127 13.892030 11.657244 9.543675 43 H 9.585947 11.034958 13.027712 11.553794 9.242161 44 H 5.547954 6.655063 8.648890 8.049133 5.852238 45 H 4.817550 5.402619 7.144298 6.383087 4.349040 46 H 5.810228 6.834981 8.390970 6.283771 3.952163 47 H 5.426937 6.971724 8.844467 7.463885 5.081282 48 H 6.716658 8.085284 9.875343 7.998503 5.622350 41 42 43 44 45 41 H 0.000000 42 H 4.275411 0.000000 43 H 4.940413 2.521811 0.000000 44 H 4.625046 6.213795 4.689369 0.000000 45 H 4.472990 7.183858 6.118608 1.769657 0.000000 46 H 3.386226 6.437934 6.182000 4.648151 4.310940 47 H 4.739209 6.821751 6.073045 4.785430 4.893117 48 H 3.332722 5.108288 4.704002 4.428372 4.766180 46 47 48 46 H 0.000000 47 H 1.771236 0.000000 48 H 1.766887 1.768426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394707 0.0704211 0.0655765 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.2172300428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.1774297624 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.003104 0.000580 -0.000677 Rot= 1.000000 -0.000024 -0.000035 0.000071 Ang= -0.01 deg. B after Tr= -0.003101 0.000586 -0.000683 Rot= 1.000000 -0.000025 -0.000034 0.000070 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872143 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012574 -0.000016529 -0.000016562 2 9 0.000036799 -0.000020739 -0.000026129 3 9 0.000005994 0.000012664 -0.000000018 4 8 -0.000011098 -0.000007196 0.000057976 5 7 -0.000031140 -0.000018938 -0.000010953 6 7 0.000068686 -0.000036892 0.000056100 7 7 -0.000031046 -0.000008139 -0.000026876 8 7 -0.000037252 0.000039265 -0.000040204 9 7 -0.000030548 0.000021487 -0.000038793 10 6 -0.000170619 -0.000024999 0.000002471 11 6 0.000062998 0.000067848 -0.000015426 12 6 0.000049037 -0.000040833 0.000007490 13 6 -0.000018325 0.000019279 -0.000092653 14 6 0.000000465 -0.000018587 -0.000006655 15 6 -0.000033909 0.000020568 -0.000012555 16 6 0.000112352 0.000008285 0.000050837 17 6 -0.000040378 0.000023416 0.000030561 18 6 0.000005779 -0.000001854 -0.000033440 19 6 0.000006398 0.000004960 0.000032790 20 6 -0.000004842 -0.000024929 -0.000052854 21 6 -0.000006276 -0.000010916 0.000049874 22 6 0.000032700 -0.000034548 -0.000002382 23 6 0.000013381 -0.000004003 -0.000049912 24 6 -0.000023750 0.000015317 0.000049450 25 6 0.000033640 0.000014094 0.000021946 26 6 0.000005221 -0.000006966 -0.000005985 27 6 -0.000007981 0.000005189 0.000015183 28 6 0.000012542 -0.000034782 -0.000002763 29 6 0.000042690 0.000005331 -0.000028587 30 6 -0.000056767 0.000026848 0.000041964 31 6 -0.000021226 0.000007925 0.000036873 32 1 0.000019153 0.000000943 -0.000002211 33 1 -0.000007602 0.000008162 -0.000005687 34 1 0.000009489 -0.000018092 -0.000016487 35 1 0.000020641 -0.000010803 0.000014903 36 1 -0.000020447 -0.000007889 0.000038607 37 1 -0.000025052 0.000007927 0.000011147 38 1 -0.000005656 0.000011668 0.000026070 39 1 -0.000001529 -0.000014015 -0.000012585 40 1 0.000005493 -0.000008980 -0.000023219 41 1 0.000012254 -0.000009146 -0.000011454 42 1 0.000002997 0.000011757 -0.000030308 43 1 -0.000000609 0.000012171 -0.000006212 44 1 -0.000008489 0.000039038 -0.000014910 45 1 0.000004498 -0.000016907 0.000049890 46 1 0.000009471 0.000001090 0.000001085 47 1 0.000022187 0.000019503 0.000004007 48 1 0.000012249 -0.000008056 -0.000013408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170619 RMS 0.000031615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093161 RMS 0.000023036 Search for a local minimum. Step number 224 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 DE= 3.69D-07 DEPred=-3.79D-09 R=-9.74D+01 Trust test=-9.74D+01 RLast= 5.88D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00018 0.00135 0.00199 0.00272 Eigenvalues --- 0.00367 0.00609 0.00704 0.00823 0.01143 Eigenvalues --- 0.01398 0.01459 0.01592 0.01681 0.01782 Eigenvalues --- 0.01863 0.01952 0.02004 0.02099 0.02123 Eigenvalues --- 0.02140 0.02157 0.02170 0.02228 0.02256 Eigenvalues --- 0.02289 0.02313 0.02344 0.02433 0.02581 Eigenvalues --- 0.02667 0.03134 0.03256 0.03792 0.04047 Eigenvalues --- 0.04407 0.04551 0.04597 0.04936 0.05161 Eigenvalues --- 0.05424 0.05478 0.05670 0.05939 0.06603 Eigenvalues --- 0.07185 0.07557 0.07973 0.08470 0.09587 Eigenvalues --- 0.10310 0.11156 0.11768 0.12292 0.12394 Eigenvalues --- 0.13051 0.14082 0.14266 0.14626 0.14949 Eigenvalues --- 0.15227 0.15404 0.15647 0.15886 0.16040 Eigenvalues --- 0.16252 0.17034 0.17753 0.18595 0.18711 Eigenvalues --- 0.18906 0.20073 0.20625 0.20916 0.21340 Eigenvalues --- 0.22013 0.22073 0.22294 0.22844 0.23342 Eigenvalues --- 0.23786 0.24310 0.24745 0.25448 0.26065 Eigenvalues --- 0.26857 0.27274 0.28195 0.29083 0.30404 Eigenvalues --- 0.30715 0.31056 0.33164 0.33549 0.34913 Eigenvalues --- 0.35289 0.35877 0.36877 0.37450 0.38637 Eigenvalues --- 0.39848 0.40495 0.41534 0.41933 0.43265 Eigenvalues --- 0.43975 0.45021 0.45265 0.46074 0.46551 Eigenvalues --- 0.46739 0.46982 0.47564 0.47670 0.48490 Eigenvalues --- 0.48915 0.49522 0.49975 0.50792 0.51569 Eigenvalues --- 0.52015 0.53139 0.53896 0.54958 0.56562 Eigenvalues --- 0.57607 0.58325 0.59414 0.60114 0.61133 Eigenvalues --- 0.62373 0.63455 0.63867 0.64145 0.67410 Eigenvalues --- 0.70689 0.74561 1.34275 Eigenvalue 1 is 4.44D-10 Eigenvector: D16 D19 D15 D18 D67 1 0.23701 0.22857 0.22588 0.21745 -0.21435 D65 D63 D14 D57 D58 1 -0.21427 -0.20305 0.19575 0.19413 0.19402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-7.39241585D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 25 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25173 0.63463 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.11364 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00198605 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000152 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 3.27773 0.00004 0.00012 0.00006 0.00018 3.27791 R2 3.23828 0.00001 0.00006 0.00003 0.00008 3.23836 R3 2.56670 -0.00005 -0.00008 -0.00011 -0.00019 2.56651 R4 2.53121 -0.00000 -0.00000 0.00004 0.00004 2.53125 R5 2.64675 0.00002 0.00006 0.00003 0.00009 2.64683 R6 1.83140 -0.00001 -0.00002 0.00000 -0.00002 1.83138 R7 2.54707 -0.00000 0.00007 0.00002 0.00009 2.54717 R8 2.54380 0.00005 0.00009 0.00003 0.00012 2.54392 R9 2.71752 -0.00007 -0.00010 -0.00014 -0.00024 2.71728 R10 2.49121 -0.00004 -0.00006 -0.00001 -0.00007 2.49113 R11 2.56336 -0.00000 -0.00003 -0.00002 -0.00005 2.56331 R12 2.48344 -0.00009 -0.00009 -0.00002 -0.00011 2.48333 R13 2.45703 -0.00007 -0.00012 -0.00000 -0.00013 2.45691 R14 2.60008 0.00003 0.00004 -0.00002 0.00002 2.60009 R15 2.18954 -0.00005 -0.00003 -0.00005 -0.00008 2.18946 R16 2.03503 0.00002 0.00005 0.00001 0.00006 2.03509 R17 2.03632 0.00001 0.00001 -0.00003 -0.00001 2.03631 R18 2.92349 -0.00001 0.00012 -0.00002 0.00011 2.92360 R19 2.05474 0.00003 0.00008 0.00001 0.00009 2.05483 R20 2.05553 0.00005 0.00008 0.00003 0.00011 2.05564 R21 2.95131 -0.00005 -0.00012 -0.00002 -0.00014 2.95117 R22 2.86665 0.00002 -0.00003 0.00004 0.00001 2.86667 R23 2.88948 -0.00002 -0.00007 0.00004 -0.00004 2.88944 R24 2.83246 0.00003 0.00009 0.00008 0.00017 2.83263 R25 2.06081 -0.00003 -0.00005 -0.00003 -0.00008 2.06073 R26 2.05588 0.00001 0.00002 0.00002 0.00004 2.05592 R27 2.05760 -0.00003 -0.00005 -0.00004 -0.00010 2.05751 R28 2.05701 0.00001 0.00003 0.00001 0.00004 2.05705 R29 2.58312 0.00005 0.00007 0.00000 0.00008 2.58320 R30 2.03323 0.00004 0.00008 0.00005 0.00013 2.03336 R31 2.77035 0.00002 0.00004 -0.00006 -0.00002 2.77034 R32 2.69885 -0.00003 -0.00005 -0.00003 -0.00007 2.69878 R33 2.64094 0.00007 0.00012 0.00005 0.00018 2.64111 R34 2.64011 0.00001 0.00002 0.00003 0.00005 2.64016 R35 2.61002 0.00002 0.00003 0.00000 0.00003 2.61005 R36 2.04330 0.00003 0.00005 0.00004 0.00009 2.04339 R37 2.64155 -0.00001 -0.00001 -0.00006 -0.00007 2.64148 R38 2.04150 0.00003 0.00005 0.00001 0.00007 2.04157 R39 2.63958 -0.00004 -0.00009 -0.00009 -0.00017 2.63940 R40 2.61241 -0.00002 -0.00002 -0.00000 -0.00002 2.61239 R41 2.04162 0.00001 0.00002 -0.00002 0.00000 2.04163 R42 2.04070 0.00002 0.00004 0.00002 0.00006 2.04077 R43 2.62799 0.00002 -0.00001 0.00003 0.00002 2.62801 R44 2.62571 -0.00000 0.00002 0.00000 0.00002 2.62574 R45 2.61298 0.00003 0.00005 0.00003 0.00007 2.61306 R46 2.03735 0.00001 0.00003 0.00002 0.00004 2.03739 R47 2.61270 0.00003 0.00004 0.00004 0.00009 2.61279 R48 2.62188 0.00006 0.00011 0.00004 0.00016 2.62203 R49 2.04013 0.00003 0.00006 0.00004 0.00011 2.04024 R50 2.60774 0.00001 0.00000 -0.00004 -0.00004 2.60770 R51 2.04086 0.00001 0.00002 -0.00002 0.00000 2.04086 A1 1.56062 0.00003 0.00004 -0.00003 0.00001 1.56064 A2 1.86467 0.00003 0.00005 -0.00002 0.00004 1.86470 A3 1.91593 0.00003 0.00002 -0.00004 -0.00002 1.91592 A4 2.11975 -0.00001 -0.00006 -0.00000 -0.00006 2.11969 A5 2.24488 -0.00002 0.00002 0.00003 0.00005 2.24494 A6 1.78110 -0.00009 -0.00014 -0.00004 -0.00018 1.78092 A7 1.78377 -0.00003 -0.00006 -0.00008 -0.00015 1.78362 A8 1.95954 0.00001 0.00003 -0.00006 -0.00003 1.95951 A9 2.01579 0.00009 0.00017 0.00010 0.00027 2.01606 A10 2.11959 -0.00004 -0.00006 -0.00006 -0.00012 2.11947 A11 2.14777 -0.00005 -0.00010 -0.00004 -0.00014 2.14763 A12 1.92815 -0.00001 0.00001 0.00007 0.00008 1.92823 A13 2.13669 0.00001 0.00004 -0.00006 -0.00002 2.13667 A14 2.21831 -0.00000 -0.00005 -0.00001 -0.00006 2.21825 A15 1.97397 -0.00001 0.00007 -0.00003 0.00003 1.97400 A16 1.88708 -0.00003 -0.00027 -0.00003 -0.00030 1.88678 A17 1.87838 0.00002 0.00010 0.00004 0.00014 1.87851 A18 1.92573 0.00001 -0.00003 -0.00006 -0.00009 1.92564 A19 1.89635 0.00001 0.00006 0.00006 0.00012 1.89647 A20 1.90068 0.00000 0.00009 0.00003 0.00012 1.90080 A21 1.92041 0.00002 -0.00002 0.00003 0.00001 1.92042 A22 1.92729 -0.00001 -0.00007 -0.00011 -0.00018 1.92710 A23 1.86238 0.00000 0.00009 0.00007 0.00017 1.86255 A24 1.90357 -0.00005 -0.00023 -0.00000 -0.00023 1.90334 A25 1.93794 -0.00002 -0.00002 -0.00006 -0.00008 1.93786 A26 1.91215 0.00005 0.00025 0.00007 0.00032 1.91248 A27 1.93817 -0.00001 0.00004 -0.00002 0.00002 1.93819 A28 1.91931 -0.00003 -0.00003 -0.00001 -0.00004 1.91927 A29 1.87957 0.00001 -0.00006 0.00001 -0.00005 1.87953 A30 1.91655 0.00005 0.00022 0.00003 0.00025 1.91680 A31 1.91404 -0.00001 -0.00001 -0.00002 -0.00002 1.91402 A32 1.89537 -0.00002 -0.00018 0.00002 -0.00017 1.89520 A33 1.91374 -0.00001 -0.00001 -0.00006 -0.00006 1.91367 A34 1.93116 -0.00002 -0.00003 0.00003 -0.00001 1.93116 A35 1.92701 0.00002 0.00006 -0.00003 0.00003 1.92703 A36 1.90098 0.00001 0.00001 0.00003 0.00004 1.90102 A37 1.89453 -0.00001 -0.00009 0.00001 -0.00008 1.89445 A38 1.89579 0.00000 0.00006 0.00002 0.00009 1.89587 A39 1.98506 -0.00001 -0.00002 0.00004 0.00001 1.98508 A40 2.14242 -0.00003 -0.00019 -0.00004 -0.00024 2.14218 A41 2.15569 0.00004 0.00022 0.00000 0.00022 2.15591 A42 1.92929 -0.00005 -0.00010 -0.00002 -0.00012 1.92918 A43 2.11085 0.00003 0.00010 0.00001 0.00010 2.11095 A44 2.24270 0.00002 -0.00000 0.00001 0.00001 2.24271 A45 1.99020 0.00002 0.00005 0.00007 0.00012 1.99032 A46 2.08545 -0.00004 -0.00009 -0.00008 -0.00017 2.08529 A47 2.20746 0.00001 0.00004 0.00001 0.00005 2.20751 A48 2.11667 0.00003 0.00005 0.00003 0.00008 2.11675 A49 2.09142 -0.00002 -0.00002 -0.00001 -0.00003 2.09139 A50 2.07510 -0.00001 -0.00003 -0.00002 -0.00005 2.07505 A51 2.10861 -0.00002 -0.00002 -0.00002 -0.00005 2.10857 A52 2.09495 0.00001 0.00001 -0.00000 0.00001 2.09495 A53 2.07945 0.00001 0.00001 0.00002 0.00003 2.07948 A54 2.09219 -0.00001 -0.00001 0.00002 0.00001 2.09220 A55 2.10310 -0.00000 -0.00003 -0.00006 -0.00009 2.10301 A56 2.08786 0.00001 0.00004 0.00003 0.00008 2.08794 A57 2.09477 -0.00002 -0.00005 -0.00003 -0.00008 2.09469 A58 2.09837 -0.00000 0.00001 0.00002 0.00003 2.09840 A59 2.09005 0.00002 0.00004 0.00001 0.00005 2.09009 A60 2.09328 0.00001 0.00002 0.00002 0.00004 2.09333 A61 2.08809 0.00000 0.00005 0.00004 0.00009 2.08818 A62 2.10181 -0.00002 -0.00007 -0.00006 -0.00013 2.10168 A63 2.10709 -0.00000 0.00000 -0.00001 -0.00000 2.10709 A64 2.07828 0.00001 0.00004 -0.00002 0.00002 2.07830 A65 2.09779 -0.00001 -0.00005 0.00003 -0.00001 2.09778 A66 2.10042 0.00006 0.00013 -0.00003 0.00010 2.10053 A67 2.13675 -0.00006 -0.00012 -0.00000 -0.00013 2.13662 A68 2.04601 -0.00000 -0.00001 0.00003 0.00003 2.04603 A69 2.09021 -0.00000 -0.00001 -0.00001 -0.00002 2.09019 A70 2.08726 0.00002 0.00010 0.00006 0.00016 2.08742 A71 2.10567 -0.00002 -0.00009 -0.00005 -0.00014 2.10553 A72 2.07184 0.00000 -0.00000 0.00003 0.00003 2.07187 A73 2.07436 -0.00001 -0.00003 -0.00001 -0.00004 2.07432 A74 2.13697 0.00001 0.00003 -0.00002 0.00001 2.13699 A75 2.06507 -0.00001 -0.00003 -0.00001 -0.00004 2.06503 A76 2.09476 0.00001 0.00003 -0.00003 -0.00000 2.09476 A77 2.12332 0.00000 0.00000 0.00004 0.00004 2.12336 A78 2.07744 -0.00001 -0.00004 0.00003 -0.00000 2.07744 A79 2.12435 0.00000 -0.00002 -0.00008 -0.00011 2.12424 A80 2.08138 0.00001 0.00006 0.00005 0.00011 2.08149 A81 2.07663 -0.00002 -0.00003 0.00002 -0.00001 2.07662 A82 2.05565 -0.00001 -0.00003 -0.00000 -0.00003 2.05562 A83 2.15064 0.00002 0.00005 -0.00002 0.00003 2.15067 A84 3.14455 -0.00001 -0.00010 -0.00013 -0.00023 3.14432 A85 3.14273 -0.00001 -0.00019 -0.00016 -0.00034 3.14239 D1 -0.00089 0.00001 0.00018 0.00013 0.00031 -0.00058 D2 3.13549 0.00001 -0.00004 0.00009 0.00005 3.13554 D3 0.00653 -0.00001 -0.00019 -0.00012 -0.00030 0.00623 D4 -3.10923 -0.00000 -0.00015 -0.00017 -0.00032 -3.10955 D5 1.14839 -0.00001 0.00002 -0.00004 -0.00002 1.14837 D6 -0.95388 0.00005 0.00036 0.00002 0.00038 -0.95351 D7 -3.03075 -0.00001 0.00004 -0.00005 -0.00001 -3.03076 D8 0.00648 -0.00000 -0.00003 -0.00006 -0.00009 0.00639 D9 3.07672 -0.00000 -0.00024 -0.00024 -0.00048 3.07625 D10 -0.00884 0.00001 0.00008 0.00012 0.00019 -0.00865 D11 -3.14126 -0.00000 0.00013 0.00007 0.00020 -3.14106 D12 -3.07252 0.00001 0.00031 0.00031 0.00062 -3.07190 D13 0.07825 0.00000 0.00037 0.00026 0.00063 0.07887 D14 -1.41149 -0.00002 0.00024 -0.00027 -0.00003 -1.41152 D15 2.73386 -0.00000 0.00043 -0.00015 0.00028 2.73414 D16 0.68328 0.00000 0.00042 -0.00019 0.00023 0.68352 D17 1.64413 -0.00002 -0.00001 -0.00048 -0.00049 1.64364 D18 -0.49370 -0.00000 0.00018 -0.00036 -0.00018 -0.49388 D19 -2.54428 0.00000 0.00017 -0.00040 -0.00023 -2.54451 D20 -0.00230 -0.00000 -0.00003 -0.00001 -0.00004 -0.00234 D21 3.13068 0.00001 0.00015 -0.00001 0.00014 3.13082 D22 -0.00276 0.00001 0.00008 0.00007 0.00015 -0.00261 D23 -3.13558 -0.00001 -0.00010 0.00007 -0.00003 -3.13561 D24 0.00680 -0.00001 -0.00009 -0.00011 -0.00020 0.00660 D25 3.13868 -0.00000 -0.00014 -0.00006 -0.00020 3.13848 D26 -0.00504 -0.00000 -0.00011 -0.00011 -0.00023 -0.00527 D27 -3.14137 -0.00000 0.00011 -0.00007 0.00004 -3.14134 D28 0.01036 -0.00000 -0.00004 0.00002 -0.00001 0.01034 D29 3.14048 0.00000 0.00024 0.00005 0.00029 3.14077 D30 1.20507 0.00004 0.00109 0.00019 0.00128 1.20636 D31 -2.96159 0.00001 0.00084 0.00007 0.00092 -2.96068 D32 -0.85280 0.00003 0.00100 0.00012 0.00112 -0.85169 D33 -2.96197 0.00000 0.00077 0.00008 0.00085 -2.96112 D34 -0.84545 -0.00003 0.00052 -0.00004 0.00048 -0.84496 D35 1.26334 -0.00001 0.00067 0.00001 0.00068 1.26403 D36 -0.87939 0.00002 0.00089 0.00012 0.00101 -0.87838 D37 1.23713 -0.00001 0.00064 0.00000 0.00064 1.23777 D38 -2.93727 0.00001 0.00080 0.00005 0.00084 -2.93642 D39 -0.96025 -0.00002 -0.00008 0.00006 -0.00002 -0.96028 D40 1.16467 0.00002 0.00021 0.00007 0.00028 1.16494 D41 -3.05611 -0.00001 -0.00006 0.00009 0.00003 -3.05609 D42 -3.07258 -0.00001 0.00014 0.00009 0.00022 -3.07236 D43 -0.94766 0.00003 0.00043 0.00010 0.00052 -0.94713 D44 1.11475 -0.00000 0.00016 0.00012 0.00027 1.11502 D45 1.08611 0.00001 0.00014 0.00012 0.00027 1.08638 D46 -3.07215 0.00005 0.00043 0.00013 0.00057 -3.07159 D47 -1.00975 0.00002 0.00016 0.00015 0.00032 -1.00943 D48 0.06441 0.00000 -0.00023 -0.00027 -0.00050 0.06391 D49 -3.08010 0.00001 0.00033 -0.00006 0.00027 -3.07984 D50 2.15719 0.00002 -0.00021 -0.00023 -0.00043 2.15676 D51 -0.98733 0.00004 0.00035 -0.00001 0.00034 -0.98699 D52 -2.02228 -0.00002 -0.00034 -0.00022 -0.00056 -2.02283 D53 1.11639 -0.00000 0.00022 -0.00001 0.00021 1.11660 D54 1.01061 -0.00000 0.00042 -0.00004 0.00038 1.01099 D55 3.10782 -0.00001 0.00041 -0.00002 0.00039 3.10821 D56 -1.07602 -0.00000 0.00050 0.00001 0.00051 -1.07551 D57 -1.11593 0.00001 0.00028 -0.00003 0.00025 -1.11567 D58 0.98129 0.00000 0.00027 -0.00001 0.00026 0.98155 D59 3.08064 0.00001 0.00036 0.00002 0.00038 3.08102 D60 3.08586 0.00000 0.00037 -0.00005 0.00032 3.08618 D61 -1.10011 -0.00000 0.00036 -0.00004 0.00032 -1.09978 D62 0.99924 0.00000 0.00045 -0.00001 0.00044 0.99968 D63 2.30177 0.00000 0.00078 0.00031 0.00109 2.30285 D64 -0.84556 0.00000 0.00053 0.00027 0.00080 -0.84476 D65 -1.84367 0.00000 0.00095 0.00029 0.00124 -1.84242 D66 1.29220 0.00000 0.00071 0.00025 0.00096 1.29316 D67 0.24914 0.00002 0.00097 0.00030 0.00126 0.25041 D68 -2.89818 0.00001 0.00072 0.00025 0.00098 -2.89720 D69 -0.01083 0.00001 0.00017 0.00008 0.00025 -0.01058 D70 -3.14001 0.00000 -0.00013 0.00005 -0.00008 -3.14009 D71 3.10245 0.00000 0.00013 0.00014 0.00027 3.10272 D72 -0.02672 -0.00000 -0.00017 0.00011 -0.00006 -0.02679 D73 2.88060 -0.00001 -0.00036 -0.00026 -0.00063 2.87998 D74 -0.26212 0.00000 0.00004 -0.00021 -0.00017 -0.26230 D75 -0.27402 -0.00000 -0.00005 -0.00023 -0.00028 -0.27429 D76 2.86644 0.00001 0.00035 -0.00018 0.00018 2.86662 D77 3.12924 0.00002 0.00060 0.00017 0.00077 3.13002 D78 -0.03274 0.00001 0.00044 0.00015 0.00058 -0.03216 D79 -0.01123 0.00000 0.00021 0.00012 0.00033 -0.01090 D80 3.10998 -0.00000 0.00004 0.00010 0.00014 3.11011 D81 -3.13265 -0.00001 -0.00042 -0.00015 -0.00057 -3.13322 D82 0.00150 -0.00001 -0.00057 -0.00010 -0.00068 0.00082 D83 0.00784 0.00000 -0.00003 -0.00010 -0.00013 0.00771 D84 -3.14120 -0.00000 -0.00018 -0.00005 -0.00024 -3.14144 D85 0.00636 -0.00000 -0.00015 -0.00005 -0.00019 0.00616 D86 3.13843 -0.00001 -0.00037 -0.00007 -0.00044 3.13799 D87 -3.11503 0.00000 0.00002 -0.00002 -0.00000 -3.11503 D88 0.01705 -0.00000 -0.00020 -0.00005 -0.00025 0.01680 D89 3.14115 -0.00001 -0.00021 -0.00006 -0.00027 3.14088 D90 0.00201 -0.00000 -0.00010 -0.00004 -0.00014 0.00187 D91 0.00899 0.00000 0.00002 -0.00003 -0.00002 0.00897 D92 -3.13015 0.00001 0.00012 -0.00002 0.00011 -3.13004 D93 3.13871 0.00001 0.00039 0.00008 0.00046 3.13917 D94 -0.00056 0.00001 0.00044 0.00008 0.00052 -0.00004 D95 -0.00535 0.00001 0.00028 0.00006 0.00034 -0.00501 D96 3.13857 0.00001 0.00033 0.00006 0.00039 3.13896 D97 0.00036 -0.00001 -0.00022 0.00001 -0.00020 0.00016 D98 -3.13370 -0.00000 -0.00006 -0.00004 -0.00009 -3.13380 D99 3.13961 -0.00001 -0.00027 0.00001 -0.00026 3.13935 D100 0.00555 -0.00000 -0.00011 -0.00004 -0.00015 0.00540 D101 3.13363 0.00002 0.00070 0.00027 0.00097 3.13460 D102 -0.01783 0.00001 0.00057 0.00020 0.00078 -0.01705 D103 -0.00519 0.00000 0.00017 0.00007 0.00024 -0.00495 D104 3.12654 0.00000 0.00004 0.00000 0.00005 3.12659 D105 0.03349 -0.00001 -0.00066 -0.00015 -0.00081 0.03268 D106 -3.13349 -0.00002 -0.00085 -0.00031 -0.00115 -3.13465 D107 -3.11094 0.00000 -0.00012 0.00006 -0.00006 -3.11100 D108 0.00526 -0.00001 -0.00031 -0.00010 -0.00041 0.00485 D109 -3.13924 -0.00001 -0.00017 -0.00004 -0.00021 -3.13945 D110 -0.00061 0.00000 0.00011 -0.00001 0.00011 -0.00051 D111 0.01233 -0.00000 -0.00004 0.00003 -0.00002 0.01231 D112 -3.13223 0.00001 0.00024 0.00006 0.00030 -3.13193 D113 -3.13800 0.00000 0.00002 0.00000 0.00002 -3.13798 D114 -0.00506 0.00001 0.00009 -0.00004 0.00005 -0.00501 D115 0.00656 -0.00001 -0.00027 -0.00003 -0.00030 0.00626 D116 3.13950 -0.00001 -0.00019 -0.00008 -0.00027 3.13923 D117 -0.00645 0.00000 0.00013 0.00001 0.00014 -0.00631 D118 3.12994 -0.00000 -0.00001 -0.00003 -0.00004 3.12990 D119 -3.13924 0.00000 0.00005 0.00005 0.00010 -3.13913 D120 -0.00285 -0.00000 -0.00008 0.00001 -0.00007 -0.00292 D121 3.11711 -0.00001 -0.00003 -0.00009 -0.00012 3.11699 D122 0.00062 0.00000 0.00016 0.00006 0.00022 0.00084 D123 -0.01941 -0.00000 0.00011 -0.00006 0.00005 -0.01936 D124 -3.13590 0.00001 0.00029 0.00010 0.00039 -3.13551 Item Value Threshold Converged? Maximum Force 0.000093 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.009660 0.000006 NO RMS Displacement 0.001986 0.000004 NO Predicted change in Energy=-3.696287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905240 8.063936 6.675653 2 9 0 -1.752366 11.004186 3.035710 3 9 0 2.296539 9.259143 -0.099769 4 8 0 1.182076 8.323121 4.443857 5 7 0 1.088838 11.261379 5.002318 6 7 0 2.345143 11.046880 5.441099 7 7 0 2.230759 12.965287 4.247524 8 7 0 -0.469245 7.321296 6.504790 9 7 0 3.561076 4.032157 12.059870 10 6 0 2.985934 12.095283 4.963584 11 6 0 1.043835 12.402873 4.290153 12 6 0 0.041004 10.303207 5.229410 13 6 0 0.060515 9.131509 4.219328 14 6 0 -1.251403 8.299375 4.378398 15 6 0 -1.236355 7.070933 3.468109 16 6 0 -1.416825 7.872440 5.805722 17 6 0 -2.172845 7.350772 8.051025 18 6 0 -0.872638 7.022517 7.785858 19 6 0 2.813221 4.542820 11.337152 20 6 0 0.073911 6.393803 8.712095 21 6 0 -0.174216 6.353559 10.086921 22 6 0 0.717762 5.746710 10.949340 23 6 0 1.888389 5.170322 10.448060 24 6 0 2.150202 5.213670 9.076789 25 6 0 1.249433 5.820094 8.221250 26 6 0 0.168900 9.642298 2.795053 27 6 0 1.207076 9.217224 1.973162 28 6 0 1.289380 9.684259 0.674256 29 6 0 0.369480 10.570489 0.145063 30 6 0 -0.666819 11.007033 0.957912 31 6 0 -0.744907 10.537907 2.253304 32 1 0 4.037290 12.241660 5.145217 33 1 0 0.134447 12.769548 3.843260 34 1 0 1.064151 7.915009 5.314911 35 1 0 -2.088013 8.945114 4.109551 36 1 0 -2.732611 7.191715 8.956096 37 1 0 -1.063884 6.817448 10.490087 38 1 0 0.522431 5.721484 12.011588 39 1 0 3.056716 4.769762 8.691555 40 1 0 1.444254 5.849617 7.159452 41 1 0 1.945753 8.533163 2.358916 42 1 0 0.472573 10.911681 -0.874053 43 1 0 -1.409334 11.707037 0.604332 44 1 0 -0.911129 10.826319 5.182865 45 1 0 0.173686 9.901153 6.231434 46 1 0 -0.369693 6.455149 3.699058 47 1 0 -2.138483 6.477781 3.608784 48 1 0 -1.178128 7.372891 2.423909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819063 0.000000 3 F 8.625158 5.410178 0.000000 4 O 4.664144 4.216863 4.771027 0.000000 5 N 5.382968 3.464986 5.612377 2.992312 0.000000 6 N 6.163489 4.751557 5.822335 3.125072 1.347903 7 N 7.503169 4.602140 5.713037 4.763191 2.185635 8 N 2.552406 5.219635 7.417884 2.824528 4.495475 9 N 9.330502 12.580831 13.295761 9.059563 10.401089 10 C 7.340904 5.230551 5.844356 4.213457 2.072648 11 C 6.333418 3.368782 5.542898 4.084986 1.346185 12 C 3.973199 2.918881 5.880276 2.416584 1.437922 13 C 3.996116 2.862587 4.865253 1.400644 2.491358 14 C 2.840420 3.061009 5.793360 2.434475 3.826156 15 C 3.749609 3.990452 5.477166 2.892899 5.031913 16 C 1.734597 4.194447 7.112442 2.968515 4.290538 17 C 1.713666 6.219133 9.489610 5.021217 5.935152 18 C 2.539405 6.260312 8.788019 4.133085 5.437226 19 C 8.174877 11.467683 12.381995 8.029248 9.393756 20 C 3.976403 7.537391 9.528861 4.813331 6.203694 21 C 4.692614 8.592930 10.877301 6.128856 7.178801 22 C 6.063009 9.816726 11.700962 7.012474 8.118888 23 C 6.751513 10.110984 11.319970 6.818319 8.209529 24 C 6.280681 9.233349 10.029780 5.663040 7.369029 25 C 4.968400 7.923095 9.064372 4.531929 6.324152 26 C 5.196212 2.367260 3.612983 2.342073 2.887858 27 C 6.352530 3.616703 2.342163 2.627618 3.656273 28 C 7.499136 4.070736 1.339480 4.009252 4.610818 29 C 7.723678 3.611948 2.343742 4.918395 4.958602 30 C 6.809178 2.344283 3.599347 4.772169 4.416360 31 C 5.508606 1.358141 4.052479 3.662931 3.382766 32 H 8.245868 6.285020 6.279769 4.898887 3.110425 33 H 6.277335 2.707158 5.704828 4.607489 2.128110 34 H 4.198792 4.761358 5.713513 0.969122 3.361028 35 H 2.833587 2.346395 6.086155 3.345462 4.031687 36 H 2.447650 7.109626 10.562920 6.079898 6.840906 37 H 4.415227 8.577326 11.375384 6.623314 7.382299 38 H 6.760785 10.660583 12.741564 8.029583 8.952157 39 H 7.103545 9.694528 9.900494 5.846672 7.721664 40 H 4.904627 7.334385 8.065206 3.682583 5.836670 41 H 6.510493 4.498898 2.587514 2.230313 3.894232 42 H 8.747419 4.499462 2.580164 5.956861 5.918936 43 H 7.236771 2.554069 4.496825 5.736570 5.077573 44 H 3.719631 2.312918 6.375844 3.345690 2.054688 45 H 3.612821 3.890887 6.708413 2.588912 2.049010 46 H 4.228157 4.800578 5.422385 2.540086 5.188993 47 H 3.536876 4.578847 6.415509 3.889568 5.936358 48 H 4.640882 3.726977 4.690437 3.248644 5.187260 6 7 8 9 10 6 N 0.000000 7 N 2.262298 0.000000 8 N 4.788757 6.651309 0.000000 9 N 9.720748 11.941663 7.610574 0.000000 10 C 1.318250 1.356443 6.091349 10.756490 0.000000 11 C 2.203814 1.314121 5.745995 11.695037 2.078429 12 C 2.430415 3.584103 3.283100 9.918274 3.457573 13 C 3.221940 4.405520 2.963251 9.986562 4.230360 14 C 4.649006 5.823514 2.467782 10.018688 5.718949 15 C 5.703329 6.882715 3.142064 10.298925 6.731140 16 C 4.935830 6.455226 1.300140 8.868012 6.158400 17 C 6.394149 8.085860 2.300862 7.743506 7.658699 18 C 5.661051 7.580725 1.375910 6.845966 6.970420 19 C 8.791207 11.024520 6.468866 1.158613 9.883922 20 C 6.124462 8.232181 2.455088 5.380082 7.418766 21 C 7.068103 9.143162 3.722260 4.820149 8.318805 22 C 7.815426 9.965508 4.862338 3.501057 9.015446 23 C 7.733835 9.966210 5.072919 2.586741 8.901639 24 C 6.876233 9.133229 4.233057 3.505041 8.060615 25 C 6.020723 8.234518 2.855468 4.824460 7.280510 26 C 3.702761 4.171713 4.422265 11.349774 4.319183 27 C 4.082821 4.502069 5.190399 11.583087 4.515548 28 C 5.068941 4.941618 6.532341 12.912748 5.204773 29 C 5.672583 5.101922 7.190747 13.960613 5.691131 30 C 5.401154 4.801277 6.662698 13.775974 5.529222 31 C 4.468725 4.327086 5.338324 12.531361 4.867259 32 H 2.092465 2.143139 6.809352 10.744075 1.076925 33 H 3.226120 2.143890 6.093574 12.473831 3.136994 34 H 3.386071 5.292032 2.029682 8.173472 4.614257 35 H 5.083632 5.901917 3.315775 10.920482 6.033065 36 H 7.280184 8.952085 3.338940 7.695889 8.525660 37 H 7.416322 9.360566 4.060795 5.622483 8.648631 38 H 8.651788 10.755081 5.819592 3.476998 9.816747 39 H 7.104506 9.359394 4.870797 3.484823 8.219856 40 H 5.547601 7.728562 2.501180 5.638988 6.797570 41 H 3.997266 4.826158 4.948647 10.815583 4.533759 42 H 6.588319 5.791292 8.259855 14.971742 6.464975 43 H 6.158427 5.301539 7.411740 14.657356 6.202595 44 H 3.273933 3.914270 3.771993 10.651500 4.104321 45 H 2.579253 4.190032 2.672779 8.938131 3.785550 46 H 5.611509 7.031719 2.938070 9.551179 6.683590 47 H 6.658599 7.847675 3.447423 10.482695 7.723436 48 H 5.917353 6.798601 4.142314 11.245990 6.788987 11 12 13 14 15 11 C 0.000000 12 C 2.509277 0.000000 13 C 3.416688 1.547101 0.000000 14 C 4.702616 2.531774 1.561691 0.000000 15 C 5.857013 3.896334 2.547974 1.529026 0.000000 16 C 5.373697 2.892409 2.506878 1.498964 2.477785 17 C 7.072122 4.645375 4.779207 3.903471 4.685984 18 C 6.696346 4.258297 4.247206 3.658498 4.333312 19 C 10.703801 8.841479 8.904879 8.891407 9.203926 20 C 7.523513 5.235802 5.261195 4.916156 5.447448 21 C 8.466426 6.264300 6.496210 6.126480 6.741768 22 C 9.421019 7.344200 7.561872 7.319220 7.844805 23 C 9.536398 7.549414 7.604553 7.515987 7.880105 24 C 8.707501 6.719705 6.581124 6.570187 6.809955 25 C 7.669992 5.523560 5.328638 5.212343 5.507821 26 C 3.259081 2.525718 1.516974 2.515489 3.006603 27 C 3.942519 3.625222 2.523333 3.559737 3.579355 28 C 4.530548 4.763504 3.792516 4.700442 4.584149 29 C 4.581939 5.101953 4.331946 5.070143 5.086082 30 C 3.997316 4.386579 3.831897 4.401463 4.703013 31 C 3.290357 3.087061 2.547923 3.127873 3.706370 32 H 3.117354 4.442408 5.132743 6.640775 7.573667 33 H 1.077567 2.830721 3.658172 4.710563 5.873163 34 H 4.603419 2.599544 1.920276 2.527168 3.068463 35 H 4.668746 2.762466 2.159390 1.090493 2.156229 36 H 7.949134 5.591289 5.831065 4.937226 5.689585 37 H 8.606895 6.406717 6.778021 6.291583 7.028668 38 H 10.224157 8.198896 8.518272 8.249703 8.826402 39 H 9.038164 7.190270 6.928410 7.044244 7.142144 40 H 7.165080 5.052587 4.618429 4.582809 4.722636 41 H 4.417894 3.873094 2.715377 3.788769 3.673449 42 H 5.405462 6.148882 5.411223 6.114285 6.043686 43 H 4.481908 5.046341 4.675681 5.087305 5.452026 44 H 2.665397 1.087369 2.178274 2.673649 4.141145 45 H 3.283951 1.087798 2.157251 2.833780 4.199324 46 H 6.141895 4.161514 2.760193 2.154086 1.087948 47 H 6.760039 4.691533 3.500090 2.167354 1.088786 48 H 5.806953 4.236021 2.801875 2.164202 1.088541 16 17 18 19 20 16 C 0.000000 17 C 2.425920 0.000000 18 C 2.222486 1.366969 0.000000 19 C 7.718573 6.598794 5.687367 0.000000 20 C 3.585480 2.529964 1.465999 4.221478 0.000000 21 C 4.709537 3.022222 2.496034 3.710341 1.397616 22 C 5.960872 4.396460 3.763599 2.447590 2.416307 23 C 6.306915 5.195552 4.259251 1.428130 2.793351 24 C 5.522012 4.930328 3.751798 2.449260 2.415926 25 C 4.141960 3.752858 2.477614 3.712911 1.397113 26 C 3.835499 6.193553 5.732031 10.293909 6.750787 27 C 4.835475 7.200550 6.552051 10.588392 7.393848 28 C 6.077679 8.476372 7.895193 11.935403 8.769910 29 C 6.520232 8.906977 8.515440 12.944788 9.535519 30 C 5.821464 8.120874 7.908196 12.713195 9.053062 31 C 4.491755 6.768338 6.556175 11.450661 7.717516 32 H 7.019525 8.422012 7.636742 9.955428 7.913812 33 H 5.499034 7.238233 7.041780 11.446104 8.022428 34 H 2.529416 4.275842 3.263934 7.120273 3.851688 35 H 2.116157 4.252569 4.323049 9.779596 5.689158 36 H 3.481312 1.076007 2.203993 6.591079 2.927928 37 H 4.814649 2.731896 2.718729 4.574210 2.152977 38 H 6.848364 5.060154 4.636345 2.663049 3.397033 39 H 6.161753 5.866873 4.618984 2.666454 3.396330 40 H 3.756351 4.016438 2.671342 4.586389 2.141186 41 H 4.860448 7.124675 6.298974 9.863268 6.960139 42 H 7.578008 9.966711 9.587974 13.969772 10.604923 43 H 6.462093 8.661017 8.591104 13.577532 9.806441 44 H 3.060896 4.679497 4.609334 9.551356 5.750910 45 H 2.612782 3.914276 3.434759 7.857941 4.297108 46 H 2.746495 4.795114 4.156536 8.492845 5.033000 47 H 2.700445 4.527339 4.398528 9.380358 5.562870 48 H 3.426833 5.714402 5.382061 10.167894 6.485946 21 22 23 24 25 21 C 0.000000 22 C 1.381180 0.000000 23 C 2.405164 1.397810 0.000000 24 C 2.778962 2.417118 1.396713 0.000000 25 C 2.406676 2.780384 2.406065 1.382419 0.000000 26 C 8.006551 9.053687 9.029049 7.937160 6.724612 27 C 8.714449 9.636164 9.416235 8.208498 7.112024 28 C 10.091280 11.018548 10.782471 9.556660 8.478826 29 C 10.812892 11.837337 11.731182 10.566088 9.410918 30 C 10.258473 11.376146 11.430625 10.364112 9.128660 31 C 8.899438 10.035737 10.143926 9.126287 7.864575 32 H 8.765099 9.321560 9.096249 8.271095 7.646610 33 H 8.957873 10.007841 10.219977 9.409803 8.288842 34 H 5.171436 6.047173 5.878936 4.756939 3.587451 35 H 6.790267 8.055115 8.380783 7.520611 6.149014 36 H 2.920043 4.238648 5.259812 5.269638 4.275280 37 H 1.081317 2.128769 3.380933 3.860034 3.390247 38 H 2.142237 1.080352 2.148079 3.394194 3.860689 39 H 3.859324 3.394514 2.147264 1.080383 2.142581 40 H 3.382820 3.860263 3.387276 2.139853 1.079926 41 H 8.304637 9.114146 8.760493 7.496042 6.497120 42 H 11.888556 12.904637 12.773330 11.588832 10.452383 43 H 10.959230 12.127210 12.267950 11.252406 9.987120 44 H 6.678202 7.855441 8.218874 7.485735 6.241963 45 H 5.250832 6.309838 6.565128 5.828821 4.666010 46 H 6.391660 7.365531 7.231787 6.067218 4.845110 47 H 6.770527 7.910523 8.043683 7.063276 5.760674 48 H 7.795423 8.883796 8.868023 7.746020 6.474055 26 27 28 29 30 26 C 0.000000 27 C 1.390684 0.000000 28 C 2.398962 1.382770 0.000000 29 C 2.814999 2.423808 1.382630 0.000000 30 C 2.436394 2.783098 2.378425 1.387520 0.000000 31 C 1.389479 2.373378 2.713012 2.384870 1.379934 32 H 5.219616 5.217208 5.837876 6.422398 6.417669 33 H 3.298427 4.155335 4.571156 4.309033 3.474726 34 H 3.183502 3.589356 4.971585 5.853330 5.616075 35 H 2.703262 3.936473 4.873846 4.939462 4.025435 36 H 7.237580 8.269534 9.538242 9.933448 9.099180 37 H 8.289335 9.135327 10.493188 11.097720 10.419819 38 H 10.022089 10.651710 12.034405 12.819932 12.309959 39 H 8.176173 8.266673 9.568324 10.672966 10.610254 40 H 5.921058 6.188266 7.535664 8.523112 8.337545 41 H 2.139533 1.078141 2.143345 3.396540 3.861137 42 H 3.894341 3.393717 2.137989 1.079647 2.159492 43 H 3.399004 3.862443 3.373363 2.160289 1.079978 44 H 2.875763 4.168714 5.145298 5.204312 4.235867 45 H 3.446120 4.434922 5.672217 6.126195 5.453389 46 H 3.356371 3.618560 4.725368 5.487557 5.321824 47 H 4.000043 4.623048 5.535630 5.919248 5.450416 48 H 2.665040 3.048596 3.806876 4.220529 3.951907 31 32 33 34 35 31 C 0.000000 32 H 5.842546 0.000000 33 H 2.877750 4.148005 0.000000 34 H 4.418792 5.252453 5.157194 0.000000 35 H 2.790444 7.032721 4.431314 3.528476 0.000000 36 H 7.750831 9.265867 8.091559 5.310064 5.194123 37 H 9.043680 9.165789 9.002433 5.702247 6.803458 38 H 10.955737 10.100197 10.795709 7.067566 8.924595 39 H 9.443247 8.328703 9.800112 5.026392 8.055840 40 H 7.130412 7.186041 7.784483 2.795113 5.600081 41 H 3.357053 5.088315 4.840564 3.145988 4.416525 42 H 3.376734 7.120931 5.081244 6.901687 5.938038 43 H 2.127777 7.111341 3.742037 6.533540 4.513910 44 H 2.948413 5.146986 2.581455 3.520638 2.464953 45 H 4.132165 4.645996 3.732641 2.361717 3.245255 46 H 4.347402 7.415969 6.336134 2.607313 3.053040 47 H 4.501556 8.586216 6.693843 3.902993 2.518143 48 H 3.199080 7.636165 5.732479 3.698594 2.478137 36 37 38 39 40 36 H 0.000000 37 H 2.297358 0.000000 38 H 4.700309 2.456115 0.000000 39 H 6.281094 4.940352 4.283806 0.000000 40 H 4.740818 4.280255 4.940587 2.472540 0.000000 41 H 8.198131 8.838412 10.154086 7.449814 5.522505 42 H 10.988320 12.176499 13.891738 11.657693 9.544939 43 H 9.585987 11.034290 13.026283 11.553118 9.242398 44 H 5.546658 6.652893 8.645571 8.045905 5.849982 45 H 4.817820 5.401569 7.141529 6.379281 4.346321 46 H 5.810539 6.836025 8.392396 6.285366 3.953657 47 H 5.427379 6.972982 8.846444 7.466055 5.083094 48 H 6.717046 8.086087 9.876367 7.999597 5.623399 41 42 43 44 45 41 H 0.000000 42 H 4.275476 0.000000 43 H 4.940511 2.521862 0.000000 44 H 4.625476 6.213548 4.689012 0.000000 45 H 4.473032 7.183206 6.118124 1.769817 0.000000 46 H 3.387538 6.440763 6.183891 4.647791 4.310816 47 H 4.740015 6.824435 6.074825 4.784759 4.893250 48 H 3.333029 5.111203 4.706287 4.428238 4.766210 46 47 48 46 H 0.000000 47 H 1.771236 0.000000 48 H 1.766868 1.768455 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395130 0.0704392 0.0655768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3354248765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2956217819 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.003305 -0.000540 0.000590 Rot= 1.000000 0.000021 0.000036 -0.000077 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. SCF Done: E(RPW6B95D3) = -1797.53872176 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023134 -0.000000836 -0.000004066 2 9 -0.000023587 0.000003168 0.000019459 3 9 -0.000010463 0.000008385 0.000014629 4 8 0.000005982 0.000016535 -0.000001438 5 7 0.000033595 0.000044968 -0.000002313 6 7 0.000008083 -0.000001401 -0.000004437 7 7 -0.000023826 -0.000012110 0.000017502 8 7 -0.000035339 0.000019759 -0.000018737 9 7 0.000026436 -0.000021936 0.000034985 10 6 0.000019958 -0.000010291 0.000017944 11 6 -0.000016084 -0.000000047 -0.000015125 12 6 -0.000023168 -0.000019533 0.000010938 13 6 -0.000010959 -0.000019551 -0.000018798 14 6 -0.000002778 -0.000017465 0.000004393 15 6 0.000013887 0.000018453 0.000003072 16 6 0.000010791 0.000004560 -0.000021407 17 6 -0.000018323 0.000002251 0.000006856 18 6 -0.000000812 -0.000006791 0.000007892 19 6 -0.000018543 0.000020704 -0.000033880 20 6 0.000016470 -0.000019641 0.000017956 21 6 -0.000006510 0.000001779 -0.000007490 22 6 -0.000026525 0.000006945 0.000014218 23 6 0.000002391 -0.000005950 0.000014273 24 6 -0.000000755 0.000003604 -0.000029327 25 6 -0.000006067 0.000015183 0.000007683 26 6 0.000021377 -0.000022600 0.000008035 27 6 -0.000002527 0.000007233 -0.000005337 28 6 -0.000005730 0.000001658 -0.000007967 29 6 0.000021231 -0.000007390 0.000000608 30 6 0.000008017 0.000005375 -0.000032443 31 6 0.000028860 -0.000013828 -0.000000106 32 1 0.000001675 0.000001350 -0.000000418 33 1 -0.000008175 0.000008237 -0.000005343 34 1 0.000003824 -0.000000717 -0.000000431 35 1 -0.000003454 0.000001122 0.000004482 36 1 0.000003855 -0.000005762 -0.000008101 37 1 0.000005452 -0.000003065 -0.000002351 38 1 0.000001287 -0.000000745 0.000001979 39 1 0.000006758 -0.000005805 -0.000000177 40 1 0.000003957 -0.000003738 0.000002694 41 1 -0.000003327 0.000003068 0.000001854 42 1 -0.000003789 -0.000000981 0.000009661 43 1 -0.000007295 0.000005703 0.000001757 44 1 -0.000004188 0.000005241 0.000001515 45 1 -0.000000746 0.000000648 -0.000000366 46 1 -0.000005028 0.000001082 -0.000005618 47 1 -0.000003551 -0.000002047 0.000001677 48 1 0.000004530 -0.000004781 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044968 RMS 0.000013493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048979 RMS 0.000008370 Search for a local minimum. Step number 225 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 DE= -3.35D-07 DEPred=-3.70D-07 R= 9.07D-01 Trust test= 9.07D-01 RLast= 5.43D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00130 0.00183 0.00224 0.00346 Eigenvalues --- 0.00590 0.00636 0.00714 0.00872 0.01145 Eigenvalues --- 0.01393 0.01569 0.01595 0.01763 0.01775 Eigenvalues --- 0.01879 0.01949 0.02015 0.02101 0.02121 Eigenvalues --- 0.02143 0.02159 0.02171 0.02231 0.02262 Eigenvalues --- 0.02285 0.02310 0.02346 0.02451 0.02583 Eigenvalues --- 0.02767 0.03194 0.03799 0.04011 0.04243 Eigenvalues --- 0.04409 0.04583 0.04671 0.05070 0.05297 Eigenvalues --- 0.05459 0.05594 0.05811 0.05961 0.06611 Eigenvalues --- 0.07568 0.07736 0.08170 0.08636 0.10091 Eigenvalues --- 0.10970 0.11651 0.12039 0.12373 0.12944 Eigenvalues --- 0.13770 0.14204 0.14493 0.14742 0.14969 Eigenvalues --- 0.15345 0.15455 0.15646 0.15882 0.16236 Eigenvalues --- 0.16892 0.17143 0.18473 0.18587 0.18836 Eigenvalues --- 0.19700 0.20196 0.20592 0.21215 0.21574 Eigenvalues --- 0.22070 0.22262 0.22517 0.23065 0.23317 Eigenvalues --- 0.24144 0.24659 0.24916 0.25535 0.26177 Eigenvalues --- 0.27210 0.27927 0.28923 0.29397 0.30533 Eigenvalues --- 0.30805 0.31636 0.33512 0.34693 0.35098 Eigenvalues --- 0.35298 0.36257 0.36934 0.37761 0.38483 Eigenvalues --- 0.40156 0.41268 0.41908 0.42375 0.43174 Eigenvalues --- 0.43899 0.45134 0.45179 0.46321 0.46602 Eigenvalues --- 0.46835 0.47168 0.47481 0.47716 0.48427 Eigenvalues --- 0.48869 0.49628 0.50059 0.50716 0.51546 Eigenvalues --- 0.52263 0.53219 0.53902 0.54863 0.56603 Eigenvalues --- 0.57421 0.58319 0.59493 0.60073 0.61096 Eigenvalues --- 0.62377 0.63445 0.63850 0.64141 0.67405 Eigenvalues --- 0.70839 0.74553 1.37267 Eigenvalue 1 is 5.42D-10 Eigenvector: D67 D65 D63 D58 D57 1 -0.24186 -0.24086 -0.20987 0.20676 0.20010 D59 D16 D61 D15 D60 1 0.19451 0.19387 0.19311 0.19031 0.18644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.79336417D-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=T Rises=F RFO-DIIS coefs: -0.03888 0.01577 1.02311 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039374 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27791 -0.00001 -0.00003 0.00003 -0.00000 3.27791 R2 3.23836 0.00000 -0.00001 -0.00001 -0.00002 3.23834 R3 2.56651 0.00003 0.00009 0.00000 0.00009 2.56660 R4 2.53125 -0.00002 -0.00004 -0.00001 -0.00004 2.53121 R5 2.64683 -0.00000 -0.00001 0.00001 -0.00001 2.64683 R6 1.83138 -0.00000 -0.00001 0.00001 0.00000 1.83138 R7 2.54717 0.00001 -0.00000 -0.00001 -0.00001 2.54716 R8 2.54392 -0.00000 0.00000 -0.00001 -0.00001 2.54391 R9 2.71728 0.00003 0.00011 -0.00001 0.00009 2.71737 R10 2.49113 -0.00001 -0.00001 -0.00000 -0.00001 2.49112 R11 2.56331 0.00001 0.00002 0.00001 0.00003 2.56333 R12 2.48333 -0.00001 -0.00001 0.00001 -0.00001 2.48332 R13 2.45691 -0.00002 -0.00004 -0.00001 -0.00005 2.45686 R14 2.60009 0.00002 0.00003 0.00000 0.00004 2.60013 R15 2.18946 0.00005 0.00004 -0.00000 0.00004 2.18950 R16 2.03509 0.00000 0.00000 0.00000 0.00001 2.03510 R17 2.03631 0.00001 0.00003 -0.00000 0.00003 2.03634 R18 2.92360 0.00002 0.00006 0.00000 0.00006 2.92366 R19 2.05483 0.00001 0.00002 0.00000 0.00002 2.05485 R20 2.05564 -0.00000 -0.00000 0.00000 -0.00000 2.05564 R21 2.95117 -0.00000 -0.00001 -0.00002 -0.00004 2.95113 R22 2.86667 -0.00001 -0.00005 -0.00001 -0.00006 2.86661 R23 2.88944 -0.00001 -0.00006 0.00001 -0.00006 2.88938 R24 2.83263 -0.00001 -0.00005 0.00001 -0.00005 2.83258 R25 2.06073 0.00000 0.00002 -0.00000 0.00001 2.06074 R26 2.05592 -0.00001 -0.00002 0.00000 -0.00002 2.05591 R27 2.05751 0.00001 0.00002 -0.00000 0.00002 2.05753 R28 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R29 2.58320 0.00000 0.00002 -0.00000 0.00002 2.58322 R30 2.03336 -0.00001 -0.00002 0.00000 -0.00002 2.03334 R31 2.77034 0.00003 0.00007 0.00000 0.00007 2.77041 R32 2.69878 0.00001 0.00001 -0.00001 0.00000 2.69878 R33 2.64111 0.00000 -0.00002 0.00001 -0.00000 2.64111 R34 2.64016 -0.00001 -0.00002 0.00000 -0.00002 2.64014 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04339 -0.00001 -0.00003 0.00001 -0.00002 2.04337 R37 2.64148 0.00002 0.00006 0.00000 0.00006 2.64154 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63940 0.00002 0.00006 -0.00001 0.00006 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00001 -0.00001 2.61238 R41 2.04163 0.00001 0.00003 -0.00000 0.00002 2.04165 R42 2.04077 -0.00000 -0.00001 -0.00000 -0.00001 2.04076 R43 2.62801 -0.00001 -0.00003 -0.00001 -0.00004 2.62798 R44 2.62574 -0.00000 0.00000 -0.00001 -0.00001 2.62573 R45 2.61306 -0.00001 -0.00001 -0.00000 -0.00001 2.61304 R46 2.03739 -0.00000 -0.00001 0.00000 -0.00001 2.03738 R47 2.61279 -0.00001 -0.00003 0.00001 -0.00002 2.61277 R48 2.62203 -0.00000 -0.00001 0.00001 0.00000 2.62203 R49 2.04024 -0.00001 -0.00003 0.00000 -0.00002 2.04022 R50 2.60770 0.00002 0.00005 0.00000 0.00005 2.60774 R51 2.04086 0.00001 0.00003 0.00000 0.00003 2.04089 A1 1.56064 0.00002 0.00004 -0.00001 0.00003 1.56067 A2 1.86470 0.00001 0.00004 0.00001 0.00005 1.86475 A3 1.91592 0.00001 0.00004 0.00001 0.00006 1.91597 A4 2.11969 -0.00001 -0.00002 -0.00001 -0.00002 2.11966 A5 2.24494 -0.00000 -0.00002 -0.00001 -0.00003 2.24491 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78362 0.00002 0.00007 -0.00000 0.00007 1.78369 A8 1.95951 0.00002 0.00007 -0.00001 0.00005 1.95956 A9 2.01606 -0.00002 -0.00005 -0.00000 -0.00005 2.01601 A10 2.11947 0.00001 0.00004 0.00000 0.00005 2.11952 A11 2.14763 0.00001 0.00001 -0.00000 0.00000 2.14763 A12 1.92823 -0.00002 -0.00007 -0.00001 -0.00008 1.92815 A13 2.13667 0.00002 0.00007 0.00001 0.00008 2.13675 A14 2.21825 0.00001 -0.00000 -0.00000 -0.00001 2.21824 A15 1.97400 0.00001 0.00006 -0.00000 0.00005 1.97405 A16 1.88678 -0.00001 -0.00007 0.00000 -0.00006 1.88672 A17 1.87851 -0.00001 -0.00001 0.00001 0.00000 1.87852 A18 1.92564 0.00000 0.00006 -0.00002 0.00004 1.92568 A19 1.89647 -0.00001 -0.00004 0.00001 -0.00003 1.89644 A20 1.90080 0.00000 -0.00001 0.00000 -0.00000 1.90079 A21 1.92042 -0.00001 -0.00004 0.00001 -0.00003 1.92039 A22 1.92710 0.00002 0.00010 -0.00002 0.00008 1.92718 A23 1.86255 -0.00001 -0.00004 0.00001 -0.00003 1.86252 A24 1.90334 -0.00001 -0.00008 0.00001 -0.00007 1.90327 A25 1.93786 0.00001 0.00006 -0.00002 0.00004 1.93790 A26 1.91248 -0.00001 0.00001 0.00001 0.00002 1.91250 A27 1.93819 -0.00000 0.00004 -0.00001 0.00003 1.93822 A28 1.91927 0.00000 0.00001 -0.00001 -0.00000 1.91926 A29 1.87953 -0.00000 -0.00003 0.00001 -0.00002 1.87951 A30 1.91680 0.00000 0.00004 -0.00001 0.00003 1.91683 A31 1.91402 0.00000 0.00002 0.00000 0.00002 1.91403 A32 1.89520 -0.00001 -0.00007 0.00002 -0.00006 1.89515 A33 1.91367 0.00001 0.00005 -0.00001 0.00004 1.91372 A34 1.93116 -0.00001 -0.00004 0.00001 -0.00004 1.93112 A35 1.92703 0.00001 0.00005 -0.00000 0.00005 1.92708 A36 1.90102 -0.00000 -0.00003 0.00000 -0.00002 1.90100 A37 1.89445 -0.00001 -0.00004 0.00001 -0.00003 1.89442 A38 1.89587 0.00000 -0.00000 -0.00000 -0.00001 1.89587 A39 1.98508 -0.00001 -0.00004 0.00001 -0.00004 1.98504 A40 2.14218 -0.00000 -0.00002 -0.00000 -0.00002 2.14216 A41 2.15591 0.00002 0.00006 -0.00000 0.00006 2.15597 A42 1.92918 -0.00001 -0.00001 0.00000 -0.00001 1.92917 A43 2.11095 0.00001 0.00002 0.00000 0.00003 2.11098 A44 2.24271 0.00000 -0.00001 -0.00001 -0.00002 2.24269 A45 1.99032 -0.00002 -0.00005 0.00001 -0.00004 1.99028 A46 2.08529 0.00001 0.00005 -0.00002 0.00003 2.08532 A47 2.20751 0.00000 -0.00000 0.00001 0.00001 2.20752 A48 2.11675 -0.00000 -0.00001 0.00000 -0.00001 2.11673 A49 2.09139 -0.00000 -0.00001 -0.00000 -0.00001 2.09138 A50 2.07505 0.00000 0.00002 0.00000 0.00002 2.07507 A51 2.10857 0.00000 0.00002 -0.00001 0.00001 2.10858 A52 2.09495 -0.00000 0.00000 0.00000 0.00001 2.09496 A53 2.07948 -0.00000 -0.00002 0.00000 -0.00002 2.07946 A54 2.09220 -0.00001 -0.00003 0.00000 -0.00003 2.09217 A55 2.10301 0.00001 0.00005 -0.00000 0.00005 2.10305 A56 2.08794 0.00000 -0.00002 0.00000 -0.00002 2.08792 A57 2.09469 0.00000 0.00002 -0.00002 -0.00000 2.09468 A58 2.09840 -0.00000 -0.00002 0.00002 -0.00000 2.09840 A59 2.09009 -0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09333 -0.00000 -0.00002 0.00000 -0.00001 2.09331 A61 2.08818 -0.00000 -0.00002 0.00000 -0.00002 2.08816 A62 2.10168 0.00000 0.00004 -0.00000 0.00004 2.10172 A63 2.10709 0.00000 0.00001 -0.00000 0.00001 2.10709 A64 2.07830 0.00000 0.00004 -0.00001 0.00003 2.07833 A65 2.09778 -0.00001 -0.00005 0.00001 -0.00004 2.09774 A66 2.10053 0.00001 0.00007 0.00001 0.00008 2.10061 A67 2.13662 -0.00001 -0.00004 -0.00001 -0.00005 2.13657 A68 2.04603 -0.00000 -0.00003 0.00000 -0.00003 2.04600 A69 2.09019 0.00000 0.00001 0.00000 0.00001 2.09020 A70 2.08742 -0.00000 -0.00003 0.00000 -0.00002 2.08740 A71 2.10553 0.00000 0.00002 -0.00001 0.00001 2.10555 A72 2.07187 -0.00001 -0.00003 0.00000 -0.00003 2.07184 A73 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13699 0.00001 0.00003 -0.00000 0.00003 2.13701 A75 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 A76 2.09476 0.00001 0.00004 0.00000 0.00004 2.09480 A77 2.12336 -0.00000 -0.00004 -0.00000 -0.00004 2.12332 A78 2.07744 -0.00001 -0.00004 -0.00000 -0.00005 2.07739 A79 2.12424 0.00001 0.00008 -0.00001 0.00007 2.12432 A80 2.08149 -0.00000 -0.00004 0.00001 -0.00003 2.08146 A81 2.07662 -0.00001 -0.00003 -0.00000 -0.00004 2.07658 A82 2.05562 0.00001 -0.00000 0.00000 0.00000 2.05562 A83 2.15067 0.00000 0.00004 0.00000 0.00004 2.15071 A84 3.14432 0.00001 0.00010 0.00002 0.00012 3.14443 A85 3.14239 0.00001 0.00009 0.00003 0.00013 3.14252 D1 -0.00058 -0.00000 -0.00008 0.00001 -0.00007 -0.00065 D2 3.13554 -0.00000 -0.00012 0.00006 -0.00006 3.13547 D3 0.00623 0.00000 0.00006 -0.00002 0.00005 0.00627 D4 -3.10955 0.00000 0.00013 -0.00002 0.00011 -3.10944 D5 1.14837 -0.00001 0.00007 0.00005 0.00011 1.14848 D6 -0.95351 0.00000 0.00012 0.00004 0.00017 -0.95334 D7 -3.03076 0.00000 0.00009 0.00003 0.00012 -3.03064 D8 0.00639 0.00000 0.00005 0.00001 0.00006 0.00645 D9 3.07625 0.00000 0.00016 -0.00002 0.00014 3.07639 D10 -0.00865 -0.00001 -0.00009 -0.00000 -0.00009 -0.00874 D11 -3.14106 -0.00000 -0.00002 -0.00002 -0.00004 -3.14110 D12 -3.07190 -0.00001 -0.00021 0.00003 -0.00018 -3.07208 D13 0.07887 0.00000 -0.00014 0.00001 -0.00013 0.07874 D14 -1.41152 0.00001 0.00038 0.00004 0.00043 -1.41109 D15 2.73414 -0.00000 0.00032 0.00007 0.00038 2.73453 D16 0.68352 0.00000 0.00036 0.00006 0.00042 0.68394 D17 1.64364 0.00001 0.00052 0.00001 0.00053 1.64416 D18 -0.49388 -0.00000 0.00045 0.00003 0.00048 -0.49340 D19 -2.54451 0.00000 0.00050 0.00002 0.00052 -2.54399 D20 -0.00234 -0.00000 -0.00000 -0.00002 -0.00002 -0.00236 D21 3.13082 0.00000 0.00006 -0.00001 0.00006 3.13087 D22 -0.00261 -0.00000 -0.00005 0.00001 -0.00003 -0.00264 D23 -3.13561 -0.00000 -0.00012 0.00001 -0.00011 -3.13572 D24 0.00660 0.00001 0.00008 -0.00001 0.00007 0.00668 D25 3.13848 -0.00000 0.00001 0.00001 0.00002 3.13850 D26 -0.00527 0.00000 0.00008 0.00000 0.00008 -0.00519 D27 -3.14134 0.00000 0.00012 -0.00005 0.00007 -3.14127 D28 0.01034 -0.00000 -0.00003 -0.00002 -0.00004 0.01030 D29 3.14077 0.00000 0.00003 -0.00005 -0.00001 3.14076 D30 1.20636 -0.00001 0.00018 0.00002 0.00020 1.20656 D31 -2.96068 0.00000 0.00023 0.00001 0.00024 -2.96043 D32 -0.85169 -0.00000 0.00022 0.00002 0.00024 -0.85144 D33 -2.96112 -0.00000 0.00018 0.00001 0.00019 -2.96093 D34 -0.84496 0.00001 0.00022 0.00000 0.00023 -0.84474 D35 1.26403 0.00000 0.00022 0.00001 0.00023 1.26425 D36 -0.87838 -0.00001 0.00018 0.00001 0.00019 -0.87819 D37 1.23777 0.00000 0.00023 -0.00000 0.00023 1.23800 D38 -2.93642 0.00000 0.00022 0.00001 0.00023 -2.93619 D39 -0.96028 -0.00000 -0.00009 0.00007 -0.00002 -0.96030 D40 1.16494 0.00000 -0.00001 0.00004 0.00003 1.16498 D41 -3.05609 -0.00000 -0.00011 0.00006 -0.00005 -3.05613 D42 -3.07236 0.00000 -0.00005 0.00006 0.00001 -3.07234 D43 -0.94713 0.00001 0.00003 0.00003 0.00006 -0.94707 D44 1.11502 0.00000 -0.00007 0.00006 -0.00002 1.11500 D45 1.08638 -0.00001 -0.00008 0.00008 0.00000 1.08638 D46 -3.07159 0.00000 0.00000 0.00005 0.00005 -3.07153 D47 -1.00943 -0.00000 -0.00010 0.00007 -0.00003 -1.00946 D48 0.06391 0.00001 0.00021 -0.00005 0.00016 0.06407 D49 -3.07984 0.00001 0.00018 -0.00007 0.00011 -3.07973 D50 2.15676 0.00000 0.00017 -0.00004 0.00013 2.15688 D51 -0.98699 -0.00000 0.00014 -0.00007 0.00008 -0.98691 D52 -2.02283 -0.00001 0.00012 -0.00004 0.00007 -2.02276 D53 1.11660 -0.00001 0.00009 -0.00006 0.00003 1.11663 D54 1.01099 0.00000 0.00016 0.00010 0.00027 1.01126 D55 3.10821 0.00000 0.00014 0.00011 0.00024 3.10845 D56 -1.07551 0.00000 0.00014 0.00010 0.00024 -1.07526 D57 -1.11567 -0.00000 0.00010 0.00013 0.00024 -1.11544 D58 0.98155 -0.00000 0.00008 0.00013 0.00021 0.98176 D59 3.08102 -0.00000 0.00008 0.00013 0.00021 3.08123 D60 3.08618 0.00000 0.00016 0.00012 0.00028 3.08646 D61 -1.09978 0.00000 0.00013 0.00012 0.00025 -1.09953 D62 0.99968 0.00000 0.00014 0.00012 0.00025 0.99994 D63 2.30285 -0.00000 -0.00006 -0.00016 -0.00022 2.30263 D64 -0.84476 -0.00000 -0.00011 -0.00010 -0.00021 -0.84497 D65 -1.84242 0.00000 0.00002 -0.00019 -0.00017 -1.84259 D66 1.29316 -0.00000 -0.00003 -0.00013 -0.00016 1.29300 D67 0.25041 0.00000 0.00001 -0.00018 -0.00017 0.25024 D68 -2.89720 0.00000 -0.00003 -0.00012 -0.00016 -2.89736 D69 -0.01058 -0.00000 -0.00003 0.00002 -0.00001 -0.01059 D70 -3.14009 -0.00000 -0.00010 0.00006 -0.00004 -3.14013 D71 3.10272 -0.00000 -0.00010 0.00002 -0.00008 3.10264 D72 -0.02679 -0.00000 -0.00017 0.00006 -0.00011 -0.02690 D73 2.87998 -0.00000 0.00014 0.00007 0.00020 2.88018 D74 -0.26230 0.00000 0.00021 0.00004 0.00025 -0.26205 D75 -0.27429 -0.00000 0.00020 0.00003 0.00024 -0.27406 D76 2.86662 0.00000 0.00028 -0.00000 0.00028 2.86690 D77 3.13002 0.00000 0.00002 -0.00000 0.00002 3.13004 D78 -0.03216 -0.00000 -0.00001 -0.00001 -0.00002 -0.03217 D79 -0.01090 -0.00000 -0.00005 0.00003 -0.00002 -0.01092 D80 3.11011 -0.00000 -0.00009 0.00002 -0.00006 3.11005 D81 -3.13322 0.00000 0.00002 0.00001 0.00003 -3.13318 D82 0.00082 -0.00000 -0.00008 -0.00000 -0.00008 0.00074 D83 0.00771 0.00000 0.00010 -0.00002 0.00008 0.00779 D84 -3.14144 -0.00000 -0.00001 -0.00003 -0.00004 -3.14147 D85 0.00616 -0.00000 0.00000 -0.00002 -0.00002 0.00615 D86 3.13799 -0.00000 -0.00005 -0.00000 -0.00005 3.13794 D87 -3.11503 0.00000 0.00003 -0.00001 0.00002 -3.11501 D88 0.01680 -0.00000 -0.00001 0.00000 -0.00001 0.01679 D89 3.14088 -0.00000 -0.00000 -0.00000 -0.00001 3.14087 D90 0.00187 0.00000 0.00001 -0.00000 0.00001 0.00188 D91 0.00897 0.00000 0.00004 -0.00002 0.00003 0.00900 D92 -3.13004 0.00000 0.00006 -0.00002 0.00004 -3.13000 D93 3.13917 0.00000 0.00005 0.00002 0.00006 3.13923 D94 -0.00004 0.00000 0.00006 0.00000 0.00007 0.00002 D95 -0.00501 0.00000 0.00003 0.00002 0.00005 -0.00496 D96 3.13896 0.00000 0.00005 0.00001 0.00005 3.13902 D97 0.00016 -0.00000 -0.00009 -0.00000 -0.00009 0.00007 D98 -3.13380 0.00000 0.00002 0.00001 0.00003 -3.13377 D99 3.13935 -0.00000 -0.00010 0.00001 -0.00010 3.13925 D100 0.00540 0.00000 0.00000 0.00002 0.00002 0.00542 D101 3.13460 -0.00000 -0.00005 0.00000 -0.00005 3.13455 D102 -0.01705 -0.00000 -0.00001 -0.00003 -0.00004 -0.01709 D103 -0.00495 0.00000 -0.00002 0.00002 -0.00000 -0.00495 D104 3.12659 0.00000 0.00001 -0.00000 0.00001 3.12659 D105 0.03268 -0.00000 -0.00009 0.00003 -0.00006 0.03262 D106 -3.13465 0.00000 0.00003 0.00000 0.00004 -3.13461 D107 -3.11100 -0.00000 -0.00012 0.00001 -0.00011 -3.11111 D108 0.00485 -0.00000 0.00001 -0.00002 -0.00001 0.00485 D109 -3.13945 -0.00000 -0.00001 -0.00002 -0.00003 -3.13948 D110 -0.00051 0.00000 0.00005 -0.00002 0.00003 -0.00047 D111 0.01231 -0.00000 -0.00004 0.00000 -0.00004 0.01227 D112 -3.13193 0.00000 0.00001 0.00001 0.00002 -3.13191 D113 -3.13798 0.00000 0.00000 0.00001 0.00002 -3.13797 D114 -0.00501 0.00000 0.00007 -0.00000 0.00007 -0.00494 D115 0.00626 -0.00000 -0.00005 0.00001 -0.00005 0.00622 D116 3.13923 0.00000 0.00002 -0.00001 0.00001 3.13924 D117 -0.00631 0.00000 0.00004 -0.00000 0.00004 -0.00628 D118 3.12990 0.00000 0.00003 0.00000 0.00003 3.12993 D119 -3.13913 -0.00000 -0.00004 0.00001 -0.00002 -3.13916 D120 -0.00292 -0.00000 -0.00004 0.00002 -0.00003 -0.00295 D121 3.11699 0.00000 0.00011 -0.00002 0.00009 3.11708 D122 0.00084 -0.00000 -0.00002 0.00001 -0.00001 0.00083 D123 -0.01936 0.00000 0.00011 -0.00002 0.00009 -0.01926 D124 -3.13551 -0.00000 -0.00001 0.00001 -0.00001 -3.13551 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001899 0.000006 NO RMS Displacement 0.000394 0.000004 NO Predicted change in Energy=-3.400795D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904901 8.064479 6.675749 2 9 0 -1.752165 11.004070 3.035819 3 9 0 2.296399 9.258909 -0.099995 4 8 0 1.182355 8.323169 4.443789 5 7 0 1.088814 11.261634 5.002118 6 7 0 2.345332 11.047152 5.440284 7 7 0 2.230054 12.966060 4.247654 8 7 0 -0.469132 7.321290 6.504835 9 7 0 3.560595 4.031522 12.060154 10 6 0 2.985736 12.095893 4.963008 11 6 0 1.043256 12.403401 4.290437 12 6 0 0.041190 10.303195 5.229358 13 6 0 0.060736 9.131470 4.219259 14 6 0 -1.251172 8.299375 4.378411 15 6 0 -1.236215 7.070907 3.468208 16 6 0 -1.416580 7.872579 5.805752 17 6 0 -2.172675 7.351162 8.051119 18 6 0 -0.872534 7.022602 7.785942 19 6 0 2.812930 4.542312 11.337295 20 6 0 0.073924 6.393707 8.712212 21 6 0 -0.174325 6.353344 10.087010 22 6 0 0.717539 5.746370 10.949461 23 6 0 1.888191 5.169943 10.448194 24 6 0 2.150109 5.213406 9.076918 25 6 0 1.249458 5.820020 8.221397 26 6 0 0.169102 9.642196 2.794993 27 6 0 1.207151 9.217074 1.972998 28 6 0 1.289327 9.684072 0.674077 29 6 0 0.369448 10.570344 0.144952 30 6 0 -0.666766 11.006953 0.957875 31 6 0 -0.744713 10.537828 2.253302 32 1 0 4.037155 12.242389 5.144212 33 1 0 0.133630 12.770123 3.844029 34 1 0 1.064463 7.914961 5.314804 35 1 0 -2.087778 8.945140 4.109588 36 1 0 -2.732462 7.192182 8.956177 37 1 0 -1.063976 6.817266 10.490150 38 1 0 0.522170 5.721075 12.011702 39 1 0 3.056614 4.769422 8.691717 40 1 0 1.444367 5.849599 7.159620 41 1 0 1.945829 8.532990 2.358696 42 1 0 0.472416 10.911506 -0.874175 43 1 0 -1.409331 11.706982 0.604401 44 1 0 -0.911038 10.826171 5.183008 45 1 0 0.174119 9.901137 6.231348 46 1 0 -0.369732 6.454939 3.699297 47 1 0 -2.138493 6.477945 3.608812 48 1 0 -1.177781 7.372748 2.423987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818618 0.000000 3 F 8.625015 5.410155 0.000000 4 O 4.664143 4.216754 4.771024 0.000000 5 N 5.382620 3.464654 5.612551 2.992501 0.000000 6 N 6.163412 4.751082 5.821932 3.124996 1.347898 7 N 7.502593 4.601740 5.713966 4.763673 2.185569 8 N 2.552354 5.219493 7.417971 2.824727 4.495738 9 N 9.330551 12.580955 13.296352 9.059981 10.401927 10 C 7.340667 5.230090 5.844455 4.213694 2.072639 11 C 6.332764 3.368467 5.543833 4.085482 1.346179 12 C 3.972826 2.918726 5.880349 2.416584 1.437970 13 C 3.995975 2.862476 4.865222 1.400641 2.491468 14 C 2.840380 3.060869 5.793279 2.434522 3.826163 15 C 3.749669 3.990355 5.477114 2.892991 5.031981 16 C 1.734595 4.194208 7.112381 2.968575 4.290515 17 C 1.713656 6.218825 9.489614 5.021340 5.935108 18 C 2.539400 6.260152 8.788129 4.133284 5.437458 19 C 8.174916 11.467733 12.382435 8.029575 9.394484 20 C 3.976437 7.537339 9.529101 4.813614 6.204153 21 C 4.692624 8.592910 10.877585 6.129171 7.179342 22 C 6.063029 9.816750 11.701334 7.012825 8.119537 23 C 6.751549 10.111010 11.320361 6.818645 8.210204 24 C 6.280713 9.233331 10.030116 5.663308 7.369627 25 C 4.968432 7.923025 9.064635 4.532171 6.324613 26 C 5.196052 2.367269 3.612929 2.342017 2.887880 27 C 6.352426 3.616696 2.342117 2.627640 3.656474 28 C 7.498979 4.070736 1.339457 4.009267 4.610949 29 C 7.723473 3.611991 2.343715 4.918396 4.958572 30 C 6.808927 2.344344 3.599318 4.772164 4.416201 31 C 5.508349 1.358188 4.052407 3.662860 3.382559 32 H 8.245767 6.284502 6.279577 4.899057 3.110432 33 H 6.276496 2.707096 5.706270 4.608139 2.128165 34 H 4.198854 4.761277 5.713485 0.969123 3.361337 35 H 2.833450 2.346232 6.086053 3.345491 4.031562 36 H 2.447649 7.109297 10.562909 6.080014 6.840845 37 H 4.415224 8.577294 11.375628 6.623612 7.382778 38 H 6.760825 10.660634 12.741953 8.029947 8.952829 39 H 7.103604 9.694553 9.900890 5.846953 7.722318 40 H 4.904687 7.334311 8.065442 3.682789 5.837067 41 H 6.510455 4.498876 2.587473 2.230365 3.894567 42 H 8.747182 4.499487 2.580182 5.956865 5.918899 43 H 7.236423 2.554098 4.496850 5.736543 5.077300 44 H 3.718966 2.312912 6.376055 3.345708 2.054691 45 H 3.612641 3.890814 6.708385 2.588801 2.049054 46 H 4.228116 4.800616 5.422649 2.540379 5.189318 47 H 3.537029 4.578578 6.415393 3.889739 5.936370 48 H 4.641004 3.727030 4.690204 3.248560 5.187258 6 7 8 9 10 6 N 0.000000 7 N 2.262270 0.000000 8 N 4.789209 6.651609 0.000000 9 N 9.722068 11.942841 7.610706 0.000000 10 C 1.318244 1.356458 6.091813 10.757974 0.000000 11 C 2.203851 1.314117 5.746193 11.695890 2.078495 12 C 2.430438 3.584093 3.283143 9.918661 3.457609 13 C 3.221819 4.405772 2.963337 9.986897 4.230437 14 C 4.648945 5.823571 2.467775 10.018824 5.718977 15 C 5.703251 6.882977 3.142007 10.298969 6.731254 16 C 4.935935 6.455165 1.300113 8.868118 6.158489 17 C 6.394465 8.085632 2.300857 7.743562 7.658858 18 C 5.661605 7.580912 1.375930 6.846026 6.970903 19 C 8.792402 11.025529 6.468951 1.158634 9.885241 20 C 6.125305 8.232679 2.455165 5.380103 7.419576 21 C 7.069128 9.143694 3.722339 4.820143 8.319751 22 C 7.816587 9.966236 4.862435 3.501043 9.016584 23 C 7.734968 9.967096 5.073002 2.586764 8.902845 24 C 6.877195 9.134103 4.233109 3.505141 8.061709 25 C 6.021498 8.235174 2.855512 4.824534 7.281370 26 C 3.702355 4.172027 4.422315 11.350114 4.319067 27 C 4.082488 4.502808 5.190517 11.583581 4.515653 28 C 5.068516 4.942354 6.532430 12.913276 5.204768 29 C 5.672037 5.102301 7.190805 13.961076 5.690863 30 C 5.400587 4.801282 6.662727 13.776349 5.528802 31 C 4.468180 4.327006 5.338314 12.531641 4.866859 32 H 2.092490 2.143159 6.809929 10.745961 1.076929 33 H 3.226187 2.143898 6.093685 12.474452 3.137071 34 H 3.386294 5.292543 2.029910 8.173831 4.614677 35 H 5.083470 5.901739 3.315737 10.920588 6.032919 36 H 7.280542 8.951783 3.338924 7.695909 8.525818 37 H 7.417309 9.360933 4.060865 5.622449 8.649473 38 H 8.653009 10.755795 5.819705 3.476918 9.817921 39 H 7.105465 9.360437 4.870870 3.484947 8.221038 40 H 5.548190 7.729222 2.501219 5.639065 6.798317 41 H 3.997098 4.827116 4.948810 10.816144 4.534106 42 H 6.587761 5.791685 8.259900 14.972237 6.464693 43 H 6.157810 5.301291 7.411706 14.657663 6.202041 44 H 3.273983 3.914137 3.771830 10.651661 4.104320 45 H 2.579398 4.189948 2.672860 8.938432 3.785608 46 H 5.611687 7.032374 2.937939 9.551144 6.684048 47 H 6.658575 7.847799 3.447454 10.482832 7.723529 48 H 5.917061 6.798841 4.142239 11.245963 6.788932 11 12 13 14 15 11 C 0.000000 12 C 2.509298 0.000000 13 C 3.417009 1.547134 0.000000 14 C 4.702677 2.531720 1.561670 0.000000 15 C 5.857264 3.896292 2.547955 1.528995 0.000000 16 C 5.373576 2.892268 2.506836 1.498939 2.477765 17 C 7.071779 4.645215 4.779202 3.903467 4.685997 18 C 6.696403 4.258321 4.247299 3.658522 4.333293 19 C 10.704517 8.841787 8.905132 8.891486 9.203907 20 C 7.523837 5.235975 5.261382 4.916226 5.447443 21 C 8.466756 6.264547 6.496440 6.126560 6.741739 22 C 9.421505 7.344500 7.562137 7.319314 7.844788 23 C 9.537023 7.549697 7.604796 7.516064 7.880087 24 C 8.708132 6.719911 6.581303 6.570227 6.809928 25 C 7.670455 5.523682 5.328777 5.212379 5.507821 26 C 3.259563 2.525750 1.516944 2.515464 3.006603 27 C 3.943357 3.625328 2.523348 3.559710 3.579346 28 C 4.531375 4.763585 3.792508 4.700384 4.584120 29 C 4.582485 5.101991 4.331933 5.070098 5.086084 30 C 3.997526 4.386576 3.831882 4.401429 4.703031 31 C 3.290458 3.087006 2.547857 3.127821 3.706361 32 H 3.117416 4.442461 5.132764 6.640799 7.573746 33 H 1.077583 2.830799 3.658676 4.710715 5.873566 34 H 4.603898 2.599625 1.920308 2.527207 3.068462 35 H 4.668581 2.762373 2.159365 1.090499 2.156218 36 H 7.948709 5.591129 5.831053 4.937210 5.689575 37 H 8.607077 6.406951 6.778244 6.291665 7.028632 38 H 10.224625 8.199229 8.518562 8.249819 8.826395 39 H 9.038945 7.190504 6.928610 7.044303 7.142147 40 H 7.165572 5.052656 4.618531 4.582844 4.722672 41 H 4.418862 3.873238 2.715409 3.788752 3.673432 42 H 5.406000 6.148912 5.411200 6.114217 6.043667 43 H 4.481857 5.046272 4.675634 5.087234 5.452022 44 H 2.665258 1.087378 2.178341 2.673531 4.141049 45 H 3.283879 1.087798 2.157254 2.833809 4.199308 46 H 6.142491 4.161613 2.760341 2.154084 1.087939 47 H 6.760116 4.691452 3.500064 2.167309 1.088797 48 H 5.807247 4.235979 2.801790 2.164208 1.088540 16 17 18 19 20 16 C 0.000000 17 C 2.425949 0.000000 18 C 2.222521 1.366981 0.000000 19 C 7.718640 6.598852 5.687406 0.000000 20 C 3.585550 2.530014 1.466038 4.221478 0.000000 21 C 4.709611 3.022233 2.496059 3.710356 1.397615 22 C 5.960954 4.396486 3.763636 2.447617 2.416314 23 C 6.306982 5.195606 4.259288 1.428133 2.793349 24 C 5.522047 4.930388 3.751824 2.449286 2.415920 25 C 4.141992 3.752917 2.477635 3.712924 1.397103 26 C 3.835440 6.193514 5.732090 10.294152 6.750942 27 C 4.835456 7.200583 6.552184 10.588767 7.394093 28 C 6.077624 8.476359 7.895295 11.935798 8.770137 29 C 6.520161 8.906908 8.515500 12.945128 9.535700 30 C 5.821377 8.120756 7.908217 12.713467 9.053198 31 C 4.491643 6.768205 6.556162 11.450850 7.717605 32 H 7.019693 8.422362 7.637405 9.957117 7.914853 33 H 5.498859 7.237665 7.041665 11.446596 8.022559 34 H 2.529506 4.276020 3.264167 7.120554 3.851981 35 H 2.116097 4.252486 4.323026 9.779652 5.689193 36 H 3.481331 1.075996 2.203983 6.591123 2.927949 37 H 4.814728 2.731874 2.718741 4.574218 2.152971 38 H 6.848470 5.060197 4.636402 2.663060 3.397057 39 H 6.161805 5.866959 4.619032 2.666467 3.396346 40 H 3.756384 4.016523 2.671376 4.586386 2.141193 41 H 4.860466 7.124778 6.299162 9.863702 6.960440 42 H 7.577916 9.966616 9.588018 13.970134 10.605099 43 H 6.461946 8.660800 8.591047 13.577739 9.806504 44 H 3.060570 4.679046 4.609109 9.551443 5.750841 45 H 2.612758 3.914254 3.434852 7.858182 4.297301 46 H 2.746406 4.795016 4.156408 8.492732 5.032882 47 H 2.700501 4.527446 4.398604 9.380443 5.562964 48 H 3.426834 5.714446 5.382039 10.167802 6.485912 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405175 1.397842 0.000000 24 C 2.778982 2.417173 1.396742 0.000000 25 C 2.406679 2.780413 2.406077 1.382414 0.000000 26 C 8.006747 9.053927 9.029274 7.937326 6.724735 27 C 8.714735 9.636514 9.416583 8.208788 7.112261 28 C 10.091547 11.018891 10.782827 9.556962 8.479063 29 C 10.813108 11.837623 11.731484 10.566341 9.411109 30 C 10.258639 11.376372 11.430864 10.364306 9.128797 31 C 8.899563 10.035907 10.144093 9.126401 7.864641 32 H 8.766337 9.323037 9.097788 8.272467 7.647689 33 H 8.957941 10.008059 10.220383 9.410276 8.289171 34 H 5.171769 6.047521 5.879230 4.757155 3.587657 35 H 6.790308 8.055173 8.380834 7.520631 6.149024 36 H 2.920017 4.238640 5.259848 5.269691 4.275327 37 H 1.081307 2.128752 3.380936 3.860044 3.390239 38 H 2.142268 1.080354 2.148097 3.394242 3.860720 39 H 3.859355 3.394570 2.147287 1.080395 2.142608 40 H 3.382829 3.860289 3.387275 2.139824 1.079923 41 H 8.304983 9.114560 8.760901 7.496391 6.497415 42 H 11.888763 12.904925 12.773645 11.589100 10.452581 43 H 10.959313 12.127355 12.268121 11.252541 9.987197 44 H 6.678185 7.855484 8.218928 7.485739 6.241883 45 H 5.251131 6.310150 6.565366 5.828947 4.666065 46 H 6.391509 7.365400 7.231670 6.067109 4.845027 47 H 6.770563 7.910579 8.043768 7.063381 5.760817 48 H 7.795385 8.883752 8.867944 7.745908 6.473980 26 27 28 29 30 26 C 0.000000 27 C 1.390665 0.000000 28 C 2.398946 1.382763 0.000000 29 C 2.815017 2.423807 1.382617 0.000000 30 C 2.436440 2.783111 2.378415 1.387520 0.000000 31 C 1.389476 2.373338 2.712963 2.384859 1.379959 32 H 5.219354 5.217092 5.837607 6.421870 6.417055 33 H 3.299343 4.156605 4.572520 4.310199 3.475527 34 H 3.183467 3.589363 4.971585 5.853331 5.616084 35 H 2.703249 3.936435 4.873765 4.939392 4.025375 36 H 7.237529 8.269554 9.538211 9.933354 9.099034 37 H 8.289521 9.135589 10.493422 11.097903 10.419958 38 H 10.022354 10.652080 12.034767 12.820239 12.310206 39 H 8.176369 8.267002 9.568680 10.673273 10.610498 40 H 5.921154 6.188474 7.535879 8.523289 8.337675 41 H 2.139498 1.078137 2.143344 3.396535 3.861146 42 H 3.894348 3.393719 2.137995 1.079636 2.159457 43 H 3.399041 3.862470 3.373392 2.160346 1.079993 44 H 2.875955 4.168943 5.145528 5.204528 4.236048 45 H 3.446101 4.434934 5.672218 6.126191 5.453388 46 H 3.356593 3.618848 4.725646 5.487834 5.322073 47 H 3.999973 4.622991 5.535509 5.919107 5.450262 48 H 2.664984 3.048414 3.806707 4.220491 3.951970 31 32 33 34 35 31 C 0.000000 32 H 5.842015 0.000000 33 H 2.878374 4.148070 0.000000 34 H 4.418749 5.252869 5.157735 0.000000 35 H 2.790390 7.032574 4.431215 3.528518 0.000000 36 H 7.750679 9.266249 8.090857 5.310240 5.194026 37 H 9.043792 9.166927 9.002317 5.702578 6.803499 38 H 10.955934 10.101737 10.795876 7.067932 8.924676 39 H 9.443399 8.330155 9.800773 5.026592 8.055886 40 H 7.130464 7.186945 7.784911 2.795244 5.600100 41 H 3.357007 5.088456 4.841857 3.146004 4.416500 42 H 3.376707 7.120365 5.082390 6.901686 5.937936 43 H 2.127795 7.110608 3.742484 6.533527 4.513800 44 H 2.948556 5.147017 2.581307 3.520671 2.464798 45 H 4.132127 4.646113 3.732561 2.361707 3.245301 46 H 4.347585 7.416401 6.336867 2.607383 3.053052 47 H 4.501409 8.586320 6.693981 3.903121 2.518015 48 H 3.199128 7.636006 5.733061 3.698442 2.478258 36 37 38 39 40 36 H 0.000000 37 H 2.297277 0.000000 38 H 4.700322 2.456138 0.000000 39 H 6.281171 4.940374 4.283848 0.000000 40 H 4.740891 4.280257 4.940614 2.472538 0.000000 41 H 8.198227 8.838732 10.154517 7.450198 5.522764 42 H 10.988195 12.176666 13.892044 11.658026 9.545127 43 H 9.585732 11.034338 13.026446 11.553315 9.242479 44 H 5.546194 6.652854 8.645644 8.045963 5.849889 45 H 4.817815 5.401901 7.141888 6.379396 4.346283 46 H 5.810406 6.835858 8.392266 6.285307 3.953635 47 H 5.427453 6.972987 8.846499 7.466198 5.083300 48 H 6.717079 8.086068 9.876343 7.999491 5.623332 41 42 43 44 45 41 H 0.000000 42 H 4.275481 0.000000 43 H 4.940533 2.521893 0.000000 44 H 4.625701 6.213751 4.689111 0.000000 45 H 4.473054 7.183195 6.118081 1.769822 0.000000 46 H 3.387821 6.441028 6.184101 4.647805 4.310840 47 H 4.740009 6.824257 6.074618 4.784539 4.893272 48 H 3.332771 5.111148 4.706389 4.428260 4.766171 46 47 48 46 H 0.000000 47 H 1.771223 0.000000 48 H 1.766842 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395220 0.0704326 0.0655753 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3139860612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2741833336 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000362 0.000028 0.000025 Rot= 1.000000 0.000001 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005000 -0.000001570 -0.000005902 2 9 0.000000121 0.000000165 -0.000002401 3 9 0.000004205 0.000000896 -0.000001089 4 8 0.000000711 -0.000000767 0.000003490 5 7 -0.000006720 -0.000004400 0.000000661 6 7 0.000002371 0.000001415 0.000003630 7 7 -0.000000203 0.000001375 0.000002715 8 7 0.000000769 -0.000003777 0.000001148 9 7 -0.000001108 0.000000820 0.000000337 10 6 -0.000003232 0.000003990 -0.000001601 11 6 0.000004039 0.000005396 -0.000000397 12 6 -0.000004961 -0.000001904 0.000001412 13 6 0.000002557 0.000002701 0.000001756 14 6 -0.000003139 -0.000005429 0.000000507 15 6 0.000000485 0.000000999 -0.000001546 16 6 -0.000009765 0.000004799 -0.000004296 17 6 0.000001430 -0.000003021 -0.000000535 18 6 0.000001667 -0.000002338 0.000004112 19 6 0.000000908 -0.000001595 0.000002084 20 6 -0.000001933 -0.000000450 -0.000002055 21 6 -0.000000260 0.000000198 -0.000002686 22 6 0.000000707 -0.000002613 -0.000000582 23 6 -0.000005695 0.000002550 -0.000001096 24 6 0.000000173 0.000001022 0.000002131 25 6 -0.000003175 0.000000358 0.000001724 26 6 -0.000000355 -0.000002637 -0.000000558 27 6 0.000004426 0.000000077 0.000000938 28 6 -0.000002068 0.000004519 0.000000789 29 6 0.000001763 0.000001309 0.000001194 30 6 0.000000870 -0.000000139 -0.000000832 31 6 -0.000000079 0.000004309 -0.000002143 32 1 -0.000002813 0.000001544 0.000002121 33 1 -0.000000012 -0.000001200 0.000001325 34 1 0.000000485 0.000003540 -0.000003047 35 1 0.000002169 -0.000001905 0.000000150 36 1 -0.000001707 -0.000002416 -0.000001453 37 1 -0.000001441 -0.000001579 -0.000001071 38 1 -0.000001636 -0.000000565 -0.000000558 39 1 0.000000312 0.000000440 0.000000796 40 1 0.000001446 0.000000425 0.000000193 41 1 0.000000866 0.000001007 0.000000413 42 1 0.000002110 -0.000000245 0.000002122 43 1 0.000002954 -0.000002055 0.000001046 44 1 0.000001677 -0.000001399 0.000000333 45 1 -0.000000729 -0.000000306 -0.000000331 46 1 0.000001420 -0.000000355 -0.000002124 47 1 0.000002816 -0.000000497 -0.000000964 48 1 0.000002576 -0.000000694 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009765 RMS 0.000002432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006203 RMS 0.000001358 Search for a local minimum. Step number 226 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 DE= -3.25D-08 DEPred=-3.40D-08 R= 9.57D-01 Trust test= 9.57D-01 RLast= 1.82D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00000 0.00135 0.00216 0.00233 0.00358 Eigenvalues --- 0.00635 0.00684 0.00895 0.00999 0.01272 Eigenvalues --- 0.01425 0.01583 0.01621 0.01776 0.01854 Eigenvalues --- 0.01924 0.02005 0.02021 0.02115 0.02119 Eigenvalues --- 0.02147 0.02157 0.02180 0.02236 0.02267 Eigenvalues --- 0.02279 0.02335 0.02345 0.02530 0.02617 Eigenvalues --- 0.02783 0.03201 0.03880 0.04104 0.04264 Eigenvalues --- 0.04419 0.04570 0.04712 0.05060 0.05289 Eigenvalues --- 0.05474 0.05596 0.05800 0.05997 0.06567 Eigenvalues --- 0.07611 0.07870 0.08217 0.08673 0.10559 Eigenvalues --- 0.11338 0.12137 0.12290 0.12973 0.13540 Eigenvalues --- 0.13733 0.14262 0.14513 0.14934 0.15086 Eigenvalues --- 0.15470 0.15514 0.15871 0.16132 0.16451 Eigenvalues --- 0.16744 0.17245 0.17998 0.18528 0.18862 Eigenvalues --- 0.20066 0.20284 0.20871 0.21362 0.21712 Eigenvalues --- 0.22094 0.22280 0.22857 0.23113 0.23551 Eigenvalues --- 0.24283 0.24707 0.25300 0.25877 0.26243 Eigenvalues --- 0.27042 0.28826 0.29294 0.29558 0.30554 Eigenvalues --- 0.30970 0.31643 0.33530 0.34809 0.35281 Eigenvalues --- 0.35636 0.36222 0.36662 0.38212 0.38710 Eigenvalues --- 0.40138 0.41515 0.41896 0.42227 0.43342 Eigenvalues --- 0.43681 0.44634 0.45344 0.46310 0.46577 Eigenvalues --- 0.47107 0.47433 0.47500 0.47842 0.48817 Eigenvalues --- 0.48988 0.49715 0.50014 0.50464 0.51380 Eigenvalues --- 0.52142 0.53035 0.53936 0.54917 0.56083 Eigenvalues --- 0.56637 0.58228 0.59635 0.60825 0.61054 Eigenvalues --- 0.62264 0.63490 0.63772 0.64201 0.67194 Eigenvalues --- 0.71002 0.74530 1.36627 Eigenvalue 1 is 4.37D-09 Eigenvector: D19 D18 D16 D41 D17 1 -0.30222 -0.28585 -0.22221 -0.21490 -0.20684 D15 D40 D47 D39 D38 1 -0.20584 -0.19911 -0.18356 -0.17811 0.17491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.49047464D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -1.60456 -0.48819 0.09275 3.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096946 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27791 -0.00001 -0.00009 0.00014 0.00005 3.27795 R2 3.23834 0.00000 0.00002 -0.00006 -0.00005 3.23829 R3 2.56660 -0.00000 0.00003 -0.00004 -0.00000 2.56660 R4 2.53121 0.00000 -0.00000 -0.00002 -0.00002 2.53118 R5 2.64683 -0.00000 -0.00003 0.00013 0.00010 2.64693 R6 1.83138 -0.00000 -0.00003 0.00026 0.00023 1.83161 R7 2.54716 0.00000 0.00002 0.00001 0.00002 2.54718 R8 2.54391 0.00000 0.00002 0.00000 0.00002 2.54393 R9 2.71737 0.00000 0.00008 0.00014 0.00022 2.71759 R10 2.49112 0.00000 0.00001 -0.00000 0.00001 2.49113 R11 2.56333 -0.00000 -0.00002 -0.00009 -0.00011 2.56323 R12 2.48332 -0.00000 -0.00001 0.00008 0.00007 2.48339 R13 2.45686 0.00001 0.00003 0.00001 0.00004 2.45690 R14 2.60013 0.00000 -0.00000 0.00001 0.00001 2.60014 R15 2.18950 -0.00000 0.00003 -0.00003 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00001 -0.00003 -0.00004 2.03506 R17 2.03634 -0.00000 0.00001 -0.00005 -0.00004 2.03630 R18 2.92366 -0.00000 0.00000 0.00006 0.00007 2.92372 R19 2.05485 -0.00000 -0.00001 -0.00004 -0.00005 2.05480 R20 2.05564 -0.00000 -0.00001 0.00006 0.00005 2.05569 R21 2.95113 0.00001 0.00006 -0.00026 -0.00020 2.95093 R22 2.86661 0.00000 -0.00000 -0.00001 -0.00002 2.86659 R23 2.88938 -0.00000 -0.00003 -0.00002 -0.00005 2.88933 R24 2.83258 -0.00000 -0.00004 0.00005 0.00001 2.83259 R25 2.06074 -0.00000 0.00002 -0.00004 -0.00002 2.06072 R26 2.05591 -0.00000 -0.00001 0.00003 0.00001 2.05592 R27 2.05753 -0.00000 0.00002 -0.00003 -0.00001 2.05752 R28 2.05704 -0.00000 -0.00000 -0.00004 -0.00004 2.05700 R29 2.58322 -0.00000 0.00001 -0.00001 -0.00000 2.58322 R30 2.03334 0.00000 -0.00001 -0.00005 -0.00006 2.03327 R31 2.77041 -0.00000 0.00002 0.00005 0.00007 2.77048 R32 2.69878 0.00000 0.00003 -0.00001 0.00002 2.69880 R33 2.64111 -0.00000 -0.00005 0.00017 0.00012 2.64123 R34 2.64014 -0.00000 -0.00002 0.00002 0.00000 2.64014 R35 2.61006 0.00000 -0.00001 0.00015 0.00015 2.61020 R36 2.04337 -0.00000 -0.00003 0.00006 0.00003 2.04341 R37 2.64154 -0.00000 0.00001 0.00009 0.00010 2.64164 R38 2.04157 -0.00000 -0.00001 0.00006 0.00005 2.04162 R39 2.63946 -0.00000 0.00005 -0.00010 -0.00005 2.63941 R40 2.61238 -0.00000 0.00002 -0.00015 -0.00013 2.61225 R41 2.04165 0.00000 0.00002 -0.00005 -0.00003 2.04162 R42 2.04076 0.00000 -0.00000 -0.00003 -0.00003 2.04072 R43 2.62798 0.00000 0.00000 0.00000 0.00001 2.62798 R44 2.62573 0.00000 0.00002 -0.00008 -0.00007 2.62566 R45 2.61304 0.00000 -0.00000 0.00002 0.00002 2.61306 R46 2.03738 -0.00000 -0.00001 0.00003 0.00002 2.03741 R47 2.61277 -0.00000 -0.00003 0.00001 -0.00002 2.61275 R48 2.62203 -0.00000 -0.00003 -0.00000 -0.00003 2.62200 R49 2.04022 -0.00000 -0.00002 -0.00004 -0.00007 2.04015 R50 2.60774 -0.00000 0.00001 -0.00002 -0.00000 2.60774 R51 2.04089 -0.00000 -0.00000 -0.00004 -0.00005 2.04085 A1 1.56067 0.00000 0.00004 0.00001 0.00004 1.56071 A2 1.86475 -0.00000 -0.00003 0.00007 0.00004 1.86479 A3 1.91597 -0.00000 -0.00002 -0.00003 -0.00005 1.91592 A4 2.11966 0.00000 0.00002 -0.00011 -0.00009 2.11957 A5 2.24491 0.00000 0.00001 0.00011 0.00013 2.24503 A6 1.78092 0.00000 0.00002 0.00002 0.00004 1.78096 A7 1.78369 -0.00000 0.00003 -0.00001 0.00002 1.78371 A8 1.95956 0.00000 0.00005 -0.00002 0.00003 1.95959 A9 2.01601 0.00000 -0.00003 0.00002 -0.00000 2.01600 A10 2.11952 -0.00000 0.00001 -0.00006 -0.00005 2.11946 A11 2.14763 -0.00000 0.00001 0.00004 0.00006 2.14769 A12 1.92815 0.00000 -0.00001 -0.00000 -0.00001 1.92815 A13 2.13675 -0.00000 0.00000 -0.00001 -0.00001 2.13674 A14 2.21824 -0.00000 0.00000 0.00001 0.00002 2.21826 A15 1.97405 0.00000 0.00003 -0.00016 -0.00014 1.97391 A16 1.88672 -0.00000 -0.00002 0.00019 0.00017 1.88688 A17 1.87852 0.00000 -0.00003 -0.00021 -0.00024 1.87828 A18 1.92568 0.00000 0.00007 0.00014 0.00021 1.92589 A19 1.89644 -0.00000 -0.00004 -0.00004 -0.00008 1.89635 A20 1.90079 0.00000 -0.00001 0.00009 0.00008 1.90087 A21 1.92039 -0.00000 -0.00004 -0.00015 -0.00019 1.92021 A22 1.92718 0.00000 0.00008 -0.00013 -0.00005 1.92714 A23 1.86252 -0.00000 -0.00005 0.00007 0.00003 1.86254 A24 1.90327 0.00000 -0.00003 0.00011 0.00008 1.90335 A25 1.93790 0.00000 0.00008 -0.00012 -0.00004 1.93786 A26 1.91250 0.00000 -0.00004 0.00022 0.00017 1.91267 A27 1.93822 -0.00000 0.00003 -0.00001 0.00003 1.93824 A28 1.91926 0.00000 0.00004 -0.00003 0.00000 1.91927 A29 1.87951 -0.00000 -0.00005 0.00003 -0.00001 1.87950 A30 1.91683 0.00000 0.00003 -0.00008 -0.00005 1.91678 A31 1.91403 -0.00000 0.00000 0.00009 0.00009 1.91412 A32 1.89515 -0.00000 -0.00006 0.00000 -0.00006 1.89509 A33 1.91372 0.00000 0.00005 0.00005 0.00010 1.91382 A34 1.93112 -0.00000 -0.00003 0.00000 -0.00002 1.93110 A35 1.92708 -0.00000 0.00002 0.00008 0.00010 1.92719 A36 1.90100 -0.00000 -0.00002 -0.00006 -0.00008 1.90092 A37 1.89442 -0.00000 -0.00003 -0.00004 -0.00007 1.89435 A38 1.89587 0.00000 0.00000 -0.00004 -0.00003 1.89583 A39 1.98504 -0.00000 -0.00004 -0.00003 -0.00007 1.98497 A40 2.14216 0.00000 0.00002 0.00005 0.00007 2.14223 A41 2.15597 0.00000 0.00002 -0.00002 0.00000 2.15597 A42 1.92917 0.00000 -0.00001 0.00000 -0.00001 1.92916 A43 2.11098 -0.00000 -0.00001 -0.00002 -0.00003 2.11096 A44 2.24269 0.00000 0.00002 0.00001 0.00003 2.24272 A45 1.99028 -0.00000 -0.00004 0.00005 0.00000 1.99028 A46 2.08532 0.00000 0.00007 -0.00017 -0.00011 2.08521 A47 2.20752 0.00000 -0.00002 0.00012 0.00010 2.20762 A48 2.11673 -0.00000 -0.00001 0.00004 0.00003 2.11676 A49 2.09138 0.00000 0.00000 0.00001 0.00001 2.09140 A50 2.07507 -0.00000 0.00000 -0.00004 -0.00004 2.07503 A51 2.10858 0.00000 0.00003 -0.00006 -0.00003 2.10855 A52 2.09496 -0.00000 -0.00001 0.00010 0.00010 2.09506 A53 2.07946 -0.00000 -0.00002 -0.00005 -0.00007 2.07939 A54 2.09217 -0.00000 -0.00001 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-0.00486 D115 0.00622 0.00000 -0.00002 -0.00006 -0.00008 0.00614 D116 3.13924 0.00000 0.00004 0.00001 0.00005 3.13929 D117 -0.00628 0.00000 0.00001 0.00006 0.00007 -0.00620 D118 3.12993 -0.00000 0.00001 0.00008 0.00009 3.13002 D119 -3.13916 -0.00000 -0.00005 -0.00000 -0.00006 -3.13921 D120 -0.00295 -0.00000 -0.00005 0.00001 -0.00004 -0.00299 D121 3.11708 -0.00000 0.00009 -0.00029 -0.00021 3.11687 D122 0.00083 -0.00000 -0.00004 0.00001 -0.00002 0.00080 D123 -0.01926 -0.00000 0.00009 -0.00031 -0.00022 -0.01949 D124 -3.13551 -0.00000 -0.00004 -0.00001 -0.00004 -3.13556 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.004580 0.000006 NO RMS Displacement 0.000969 0.000004 NO Predicted change in Energy=-3.420280D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905368 8.064224 6.676222 2 9 0 -1.752030 11.004313 3.035037 3 9 0 2.297522 9.257772 -0.098702 4 8 0 1.181798 8.323872 4.445090 5 7 0 1.088283 11.262493 5.001792 6 7 0 2.344560 11.048244 5.440798 7 7 0 2.230274 12.966022 4.246339 8 7 0 -0.469477 7.321540 6.505143 9 7 0 3.561670 4.030793 12.058653 10 6 0 2.985389 12.096464 4.962926 11 6 0 1.043337 12.403562 4.288930 12 6 0 0.040439 10.304197 5.229365 13 6 0 0.060179 9.132034 4.219724 14 6 0 -1.251621 8.299967 4.378889 15 6 0 -1.236717 7.071547 3.468669 16 6 0 -1.416933 7.873056 5.806211 17 6 0 -2.173065 7.350667 8.051395 18 6 0 -0.872823 7.022532 7.786198 19 6 0 2.813679 4.541659 11.336185 20 6 0 0.073829 6.393451 8.712198 21 6 0 -0.174245 6.352625 10.087078 22 6 0 0.717916 5.745507 10.949245 23 6 0 1.888609 5.169438 10.447517 24 6 0 2.150290 5.213433 9.076241 25 6 0 1.249466 5.820198 8.221120 26 6 0 0.169122 9.642226 2.795321 27 6 0 1.207469 9.216763 1.973874 28 6 0 1.290172 9.683277 0.674801 29 6 0 0.370548 10.569413 0.145035 30 6 0 -0.665974 11.006301 0.957385 31 6 0 -0.744438 10.537653 2.252952 32 1 0 4.036740 12.242842 5.144485 33 1 0 0.134053 12.769955 3.841606 34 1 0 1.063407 7.915681 5.316181 35 1 0 -2.088242 8.945767 4.110243 36 1 0 -2.732925 7.191121 8.956270 37 1 0 -1.063788 6.816457 10.490608 38 1 0 0.522797 5.719995 12.011554 39 1 0 3.056801 4.769702 8.690812 40 1 0 1.444242 5.850194 7.159349 41 1 0 1.945954 8.532762 2.360122 42 1 0 0.473936 10.910117 -0.874164 43 1 0 -1.408413 11.706166 0.603396 44 1 0 -0.911777 10.827137 5.182952 45 1 0 0.173598 9.902495 6.231496 46 1 0 -0.370125 6.455611 3.699468 47 1 0 -2.138867 6.478456 3.609522 48 1 0 -1.178610 7.373308 2.424430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820014 0.000000 3 F 8.625208 5.410138 0.000000 4 O 4.663721 4.216677 4.771064 0.000000 5 N 5.383483 3.464414 5.612148 2.992350 0.000000 6 N 6.163797 4.750965 5.821861 3.125005 1.347910 7 N 7.503785 4.601555 5.712706 4.763231 2.185604 8 N 2.552335 5.220096 7.417280 2.824039 4.496420 9 N 9.330687 12.581376 13.293632 9.058733 10.402616 10 C 7.341346 5.229980 5.843920 4.213495 2.072687 11 C 6.334137 3.368119 5.542588 4.085025 1.346192 12 C 3.973494 2.918593 5.880282 2.416501 1.438088 13 C 3.996132 2.862344 4.865215 1.400695 2.491482 14 C 2.840457 3.061018 5.793325 2.434437 3.826188 15 C 3.749427 3.990016 5.476911 2.893256 5.031910 16 C 1.734619 4.194815 7.112145 2.968045 4.290860 17 C 1.713632 6.220149 9.489324 5.020725 5.936232 18 C 2.539372 6.261079 8.787435 4.132548 5.438393 19 C 8.175037 11.468246 12.380015 8.028410 9.395272 20 C 3.976468 7.538168 9.527912 4.812726 6.205143 21 C 4.692819 8.594120 10.876563 6.128352 7.180593 22 C 6.063280 9.817860 11.699927 7.011932 8.120745 23 C 6.751642 10.111621 11.318322 6.817563 8.211076 24 C 6.280667 9.233555 10.027857 5.662187 7.370218 25 C 4.968401 7.923351 9.062823 4.531155 6.325237 26 C 5.196535 2.367186 3.612929 2.342074 2.887670 27 C 6.352626 3.616633 2.342107 2.627703 3.656160 28 C 7.499396 4.070730 1.339445 4.009340 4.610590 29 C 7.724247 3.612006 2.343723 4.918440 4.958185 30 C 6.809978 2.344389 3.599302 4.772188 4.415913 31 C 5.509337 1.358186 4.052393 3.662879 3.382363 32 H 8.246207 6.284392 6.279054 4.898793 3.110441 33 H 6.278299 2.706540 5.704564 4.607561 2.128151 34 H 4.197970 4.761298 5.713598 0.969245 3.361638 35 H 2.833559 2.346639 6.086665 3.345450 4.031425 36 H 2.447583 7.110807 10.562620 6.079385 6.842191 37 H 4.415641 8.578890 11.375056 6.622933 7.384155 38 H 6.761176 10.661928 12.740636 8.029062 8.954095 39 H 7.103514 9.694484 9.898224 5.845846 7.722711 40 H 4.904534 7.334238 8.063435 3.681734 5.837358 41 H 6.510267 4.498795 2.587480 2.230395 3.894285 42 H 8.747979 4.499517 2.580126 5.956861 5.918484 43 H 7.237668 2.554124 4.496835 5.736525 5.077029 44 H 3.719939 2.313214 6.376392 3.345719 2.054895 45 H 3.613455 3.890938 6.708063 2.588390 2.049003 46 H 4.228020 4.800189 5.421673 2.540632 5.189327 47 H 3.536499 4.578543 6.415377 3.889800 5.936322 48 H 4.640775 3.726372 4.690511 3.249333 5.187230 6 7 8 9 10 6 N 0.000000 7 N 2.262226 0.000000 8 N 4.789568 6.652145 0.000000 9 N 9.722241 11.943332 7.610560 0.000000 10 C 1.318252 1.356402 6.092162 10.758089 0.000000 11 C 2.203831 1.314152 5.746926 11.696746 2.078497 12 C 2.430491 3.584276 3.283880 9.919367 3.457736 13 C 3.221999 4.405620 2.963370 9.986586 4.230490 14 C 4.649000 5.823507 2.467798 10.018602 5.718981 15 C 5.703417 6.882560 3.141867 10.298472 6.731179 16 C 4.936009 6.455512 1.300134 8.868060 6.158632 17 C 6.395016 8.087031 2.300860 7.743828 7.659692 18 C 5.662050 7.581879 1.375934 6.846101 6.971474 19 C 8.792685 11.026159 6.468835 1.158634 9.885494 20 C 6.125797 8.233642 2.455122 5.380144 7.420147 21 C 7.069734 9.145106 3.722394 4.820277 8.320571 22 C 7.817159 9.967548 4.862492 3.501138 9.017322 23 C 7.735340 9.967852 5.072911 2.586775 8.903222 24 C 6.877442 9.134385 4.232947 3.505055 8.061815 25 C 6.021784 8.235513 2.855411 4.824408 7.281536 26 C 3.702428 4.171501 4.422237 11.349312 4.318930 27 C 4.082507 4.501908 5.190031 11.581853 4.515319 28 C 5.068491 4.941264 6.532003 12.911327 5.204349 29 C 5.671959 5.101276 7.190639 13.959624 5.690462 30 C 5.400563 4.800623 6.662860 13.775661 5.528587 31 C 4.468219 4.326602 5.338551 12.531304 4.866771 32 H 2.092448 2.143122 6.810036 10.745658 1.076907 33 H 3.226150 2.143920 6.094581 12.475631 3.137047 34 H 3.386715 5.292645 2.028883 8.172796 4.614949 35 H 5.083357 5.901742 3.315729 10.920425 6.032884 36 H 7.281263 8.953562 3.338896 7.696387 8.526916 37 H 7.417913 9.362633 4.061065 5.622592 8.650409 38 H 8.653548 10.757274 5.819804 3.477121 9.818700 39 H 7.105630 9.360350 4.870694 3.484713 8.220929 40 H 5.548308 7.729068 2.501033 5.638873 6.798183 41 H 3.997137 4.826225 4.947986 10.813869 4.533761 42 H 6.587645 5.790597 8.259666 14.970536 6.464242 43 H 6.157770 5.300784 7.411961 14.657284 6.201881 44 H 3.274005 3.914660 3.772669 10.652572 4.104572 45 H 2.578957 4.189984 2.673903 8.939333 3.785358 46 H 5.611954 7.031827 2.937944 9.550639 6.683937 47 H 6.658652 7.847512 3.447067 10.482126 7.723452 48 H 5.917463 6.798404 4.142193 11.245484 6.789039 11 12 13 14 15 11 C 0.000000 12 C 2.509493 0.000000 13 C 3.416765 1.547168 0.000000 14 C 4.702597 2.531732 1.561566 0.000000 15 C 5.856779 3.896307 2.547868 1.528967 0.000000 16 C 5.374064 2.892600 2.506756 1.498943 2.477700 17 C 7.073411 4.646159 4.779367 3.903529 4.685727 18 C 6.697614 4.259198 4.247378 3.658563 4.333114 19 C 10.705486 8.842565 8.904905 8.891317 9.203470 20 C 7.525071 5.236906 5.261402 4.916217 5.447196 21 C 8.468463 6.265652 6.496608 6.126688 6.741591 22 C 9.423131 7.345588 7.562251 7.319421 7.844616 23 C 9.538094 7.550536 7.604652 7.515950 7.879721 24 C 8.708711 6.720551 6.581015 6.569993 6.809498 25 C 7.671068 5.524364 5.328586 5.212239 5.507520 26 C 3.258849 2.525735 1.516935 2.515524 3.006355 27 C 3.942349 3.625286 2.523351 3.559738 3.579163 28 C 4.530211 4.763552 3.792524 4.700481 4.583885 29 C 4.581333 5.101933 4.331914 5.070240 5.085755 30 C 3.996658 4.386546 3.831845 4.401581 4.702615 31 C 3.289827 3.087000 2.547816 3.127952 3.705968 32 H 3.117413 4.442518 5.132771 6.640720 7.573638 33 H 1.077562 2.831007 3.658265 4.710580 5.872815 34 H 4.603990 2.599810 1.920469 2.526964 3.068621 35 H 4.668518 2.762073 2.159257 1.090487 2.156250 36 H 7.950707 5.592191 5.831246 4.937227 5.689174 37 H 8.609096 6.408145 6.778583 6.291995 7.028699 38 H 10.226434 8.200346 8.518723 8.249994 8.826295 39 H 9.039161 7.191015 6.928226 7.044002 7.141679 40 H 7.165659 5.053083 4.618171 4.582579 4.722327 41 H 4.417931 3.873181 2.715400 3.788680 3.673339 42 H 5.404825 6.148831 5.411143 6.114327 6.043273 43 H 4.481138 5.046214 4.675548 5.087349 5.451510 44 H 2.665870 1.087353 2.178504 2.673687 4.141113 45 H 3.284105 1.087825 2.157243 2.833990 4.199580 46 H 6.141943 4.161822 2.760266 2.154135 1.087947 47 H 6.759800 4.691435 3.499946 2.167264 1.088793 48 H 5.806623 4.236019 2.801928 2.164241 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.426000 0.000000 18 C 2.222564 1.366980 0.000000 19 C 7.718607 6.599090 5.687481 0.000000 20 C 3.585577 2.530110 1.466073 4.221519 0.000000 21 C 4.709757 3.022479 2.496165 3.710466 1.397677 22 C 5.961111 4.396800 3.763790 2.447692 2.416414 23 C 6.306971 5.195802 4.259353 1.428143 2.793379 24 C 5.521935 4.930464 3.751834 2.449227 2.415918 25 C 4.141943 3.752981 2.477675 3.712823 1.397104 26 C 3.835492 6.193820 5.732129 10.293485 6.750783 27 C 4.835271 7.200458 6.551746 10.587228 7.393325 28 C 6.077556 8.476393 7.894940 11.934087 8.769390 29 C 6.520303 8.907347 8.515498 12.943900 9.535355 30 C 5.821708 8.121574 7.908596 12.712950 9.053333 31 C 4.491991 6.769033 6.556628 11.450645 7.717891 32 H 7.019648 8.422896 7.637675 9.956970 7.915088 33 H 5.499533 7.239738 7.043187 11.447881 8.024096 34 H 2.528643 4.274973 3.263079 7.119545 3.850894 35 H 2.116051 4.252554 4.323045 9.779532 5.689188 36 H 3.481341 1.075962 2.203967 6.591545 2.928090 37 H 4.815048 2.732332 2.718965 4.574326 2.153101 38 H 6.848686 5.060595 4.636593 2.663220 3.397185 39 H 6.161658 5.867004 4.619039 2.666291 3.396343 40 H 3.756232 4.016476 2.671349 4.586238 2.141145 41 H 4.860016 7.124203 6.298301 9.861621 6.959194 42 H 7.578030 9.967041 9.587958 13.968689 10.604655 43 H 6.462360 8.661857 8.591619 13.577518 9.806868 44 H 3.061084 4.680241 4.610143 9.552410 5.751919 45 H 2.613289 3.915443 3.436027 7.859163 4.298515 46 H 2.746511 4.794892 4.156376 8.492306 5.032735 47 H 2.700285 4.526826 4.398125 9.379777 5.562423 48 H 3.426805 5.714210 5.381924 10.167398 6.485734 21 22 23 24 25 21 C 0.000000 22 C 1.381259 0.000000 23 C 2.405247 1.397894 0.000000 24 C 2.779031 2.417218 1.396715 0.000000 25 C 2.406705 2.780430 2.406000 1.382345 0.000000 26 C 8.006816 9.053843 9.028764 7.936573 6.724161 27 C 8.714156 9.635693 9.415276 8.207264 7.111013 28 C 10.091022 11.018063 10.781413 9.555287 8.477734 29 C 10.813063 11.837301 11.730532 10.565058 9.410138 30 C 10.259133 11.376660 11.430550 10.363614 9.128331 31 C 8.900176 10.036367 10.144042 9.126009 7.864418 32 H 8.766771 9.323368 9.097783 8.272242 7.647544 33 H 8.960084 10.010110 10.221761 9.411038 8.289959 34 H 5.170724 6.046522 5.878216 4.756207 3.586689 35 H 6.790459 8.055317 8.380755 7.520412 6.148885 36 H 2.920385 4.239110 5.260189 5.269860 4.275431 37 H 1.081324 2.128791 3.381002 3.860105 3.390317 38 H 2.142357 1.080381 2.148201 3.394319 3.860762 39 H 3.859386 3.394568 2.147202 1.080377 2.142572 40 H 3.382829 3.860287 3.387173 2.139729 1.079905 41 H 8.303860 9.113172 8.759064 7.494395 6.495722 42 H 11.888638 12.904485 12.772516 11.587620 10.451455 43 H 10.960101 12.127956 12.268084 11.252069 9.986924 44 H 6.679496 7.856780 8.219937 7.486496 6.242666 45 H 5.252436 6.311417 6.566424 5.829853 4.667038 46 H 6.391443 7.365280 7.231340 6.066727 4.844808 47 H 6.770104 7.910117 8.043150 7.062730 5.760290 48 H 7.795301 8.883638 8.867627 7.745529 6.473741 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398967 1.382774 0.000000 29 C 2.815007 2.423788 1.382605 0.000000 30 C 2.436410 2.783071 2.378393 1.387502 0.000000 31 C 1.389441 2.373305 2.712961 2.384851 1.379957 32 H 5.219218 5.216771 5.837215 6.421513 6.416881 33 H 3.298277 4.155216 4.570869 4.308474 3.474083 34 H 3.183621 3.589511 4.971743 5.853469 5.616209 35 H 2.703659 3.936906 4.874409 4.940116 4.026060 36 H 7.237892 8.269449 9.538284 9.933894 9.100002 37 H 8.289903 9.135362 10.493324 11.098328 10.420912 38 H 10.022372 10.651347 12.034054 12.820075 12.310681 39 H 8.175390 8.265207 9.566642 10.671594 10.609436 40 H 5.920320 6.187003 7.534297 8.521998 8.336835 41 H 2.139495 1.078149 2.143372 3.396537 3.861118 42 H 3.894301 3.393646 2.137912 1.079599 2.159449 43 H 3.398970 3.862405 3.373357 2.160325 1.079969 44 H 2.876307 4.169256 5.145914 5.204939 4.236501 45 H 3.446021 4.434689 5.672006 6.126057 5.453395 46 H 3.356007 3.618071 4.724725 5.486889 5.321215 47 H 3.999897 4.622947 5.535501 5.919101 5.450195 48 H 2.664945 3.048721 3.806842 4.220263 3.951412 31 32 33 34 35 31 C 0.000000 32 H 5.841943 0.000000 33 H 2.877280 4.148048 0.000000 34 H 4.418871 5.253048 5.157718 0.000000 35 H 2.790957 7.032479 4.431160 3.528209 0.000000 36 H 7.751634 9.267035 8.093376 5.309177 5.194071 37 H 9.044793 9.167446 9.004899 5.701574 6.803861 38 H 10.956552 10.102077 10.798200 7.066917 8.924900 39 H 9.442708 8.329738 9.801087 5.025827 8.055595 40 H 7.129890 7.186562 7.785057 2.794377 5.599827 41 H 3.356976 5.088099 4.840618 3.146103 4.416813 42 H 3.376688 7.119962 5.080650 6.901775 5.938665 43 H 2.127749 7.110498 3.741236 6.533607 4.514416 44 H 2.949018 5.147186 2.582153 3.520750 2.464615 45 H 4.132194 4.645716 3.733024 2.361565 3.245144 46 H 4.346906 7.416237 6.336035 2.607791 3.053120 47 H 4.501311 8.586173 6.693504 3.902929 2.518116 48 H 3.198593 7.636159 5.731952 3.699058 2.478311 36 37 38 39 40 36 H 0.000000 37 H 2.297952 0.000000 38 H 4.700925 2.456167 0.000000 39 H 6.281295 4.940417 4.283872 0.000000 40 H 4.740858 4.280323 4.940638 2.472486 0.000000 41 H 8.197626 8.837933 10.153186 7.447969 5.520912 42 H 10.988736 12.177056 13.891778 11.656100 9.543671 43 H 9.586994 11.035624 13.027275 11.552444 9.241784 44 H 5.547532 6.654312 8.647006 8.046566 5.850379 45 H 4.819109 5.403221 7.143131 6.380177 4.347021 46 H 5.810143 6.836004 8.392212 6.284873 3.953382 47 H 5.426647 6.972760 8.846121 7.465542 5.082780 48 H 6.716697 8.086192 9.876294 7.999063 5.623050 41 42 43 44 45 41 H 0.000000 42 H 4.275425 0.000000 43 H 4.940481 2.521927 0.000000 44 H 4.625923 6.214157 4.689528 0.000000 45 H 4.472689 7.183029 6.118129 1.769872 0.000000 46 H 3.387126 6.439967 6.183206 4.648048 4.311358 47 H 4.739929 6.824207 6.074480 4.784606 4.893494 48 H 3.333372 5.110837 4.705596 4.428271 4.766446 46 47 48 46 H 0.000000 47 H 1.771175 0.000000 48 H 1.766787 1.768416 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394802 0.0704362 0.0655767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3124616639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2726584488 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000111 0.000008 -0.000111 Rot= 1.000000 -0.000004 -0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872164 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006858 0.000019437 -0.000026164 2 9 -0.000012714 -0.000004355 -0.000011824 3 9 0.000007855 0.000001391 -0.000008687 4 8 -0.000019756 -0.000025077 0.000054985 5 7 -0.000024070 -0.000024353 -0.000004237 6 7 -0.000004686 -0.000004327 0.000021682 7 7 -0.000052944 0.000014379 -0.000025441 8 7 -0.000012086 0.000049068 0.000014166 9 7 -0.000002694 -0.000000881 0.000000791 10 6 -0.000010386 -0.000043099 0.000006366 11 6 0.000023279 0.000005634 0.000022433 12 6 0.000076360 0.000008867 0.000009487 13 6 0.000073408 0.000011225 0.000044878 14 6 -0.000015086 0.000002808 0.000012014 15 6 -0.000007925 -0.000031056 -0.000004344 16 6 -0.000016565 -0.000043333 0.000018762 17 6 0.000024268 -0.000006138 -0.000015101 18 6 0.000022085 -0.000045498 -0.000002105 19 6 -0.000005183 0.000005853 0.000002723 20 6 -0.000023645 0.000018069 0.000059369 21 6 0.000050104 -0.000013617 0.000000691 22 6 -0.000002210 0.000016588 -0.000052048 23 6 -0.000041898 0.000010347 0.000051035 24 6 0.000024837 -0.000016939 0.000033058 25 6 -0.000050797 0.000015864 -0.000044399 26 6 0.000010810 -0.000030843 -0.000007444 27 6 0.000009783 -0.000011081 0.000001992 28 6 -0.000000104 -0.000001905 0.000033074 29 6 0.000007715 -0.000020225 0.000002456 30 6 -0.000009614 0.000002081 0.000013622 31 6 -0.000006343 0.000016712 0.000002110 32 1 0.000011785 0.000011247 0.000009099 33 1 -0.000006418 0.000012683 0.000002345 34 1 0.000008154 0.000049463 -0.000102232 35 1 -0.000008327 -0.000001019 -0.000015138 36 1 -0.000008350 -0.000000085 0.000025592 37 1 -0.000000858 -0.000012982 -0.000016441 38 1 0.000001457 -0.000007339 -0.000021327 39 1 0.000009965 0.000000063 -0.000010597 40 1 0.000004382 0.000000312 -0.000014146 41 1 -0.000003761 0.000006953 -0.000003299 42 1 -0.000000730 0.000014579 -0.000021112 43 1 -0.000005425 0.000012318 -0.000007198 44 1 -0.000003651 0.000012754 -0.000010131 45 1 -0.000018780 0.000004038 -0.000013531 46 1 0.000003402 0.000011137 0.000007965 47 1 -0.000002359 -0.000002423 -0.000002272 48 1 0.000000857 0.000012708 -0.000011475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102232 RMS 0.000023699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113756 RMS 0.000015748 Search for a local minimum. Step number 227 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 DE= 1.59D-07 DEPred=-3.42D-09 R=-4.65D+01 Trust test=-4.65D+01 RLast= 3.72D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00211 0.00220 0.00350 0.00449 Eigenvalues --- 0.00633 0.00733 0.00847 0.01067 0.01284 Eigenvalues --- 0.01518 0.01581 0.01771 0.01782 0.01904 Eigenvalues --- 0.01917 0.02009 0.02027 0.02117 0.02126 Eigenvalues --- 0.02147 0.02162 0.02184 0.02237 0.02265 Eigenvalues --- 0.02286 0.02327 0.02366 0.02496 0.02624 Eigenvalues --- 0.02975 0.03031 0.03879 0.04158 0.04296 Eigenvalues --- 0.04382 0.04599 0.05001 0.05068 0.05427 Eigenvalues --- 0.05471 0.05585 0.05840 0.06092 0.06575 Eigenvalues --- 0.07796 0.07894 0.08222 0.08650 0.11174 Eigenvalues --- 0.11739 0.12222 0.12915 0.13064 0.13580 Eigenvalues --- 0.13738 0.14284 0.14526 0.15062 0.15190 Eigenvalues --- 0.15483 0.15563 0.15860 0.16104 0.16441 Eigenvalues --- 0.16927 0.17547 0.18479 0.18833 0.19059 Eigenvalues --- 0.20265 0.20371 0.21223 0.21560 0.21840 Eigenvalues --- 0.22262 0.22703 0.22895 0.23265 0.23537 Eigenvalues --- 0.24602 0.24814 0.25202 0.25775 0.26223 Eigenvalues --- 0.26637 0.28803 0.29434 0.30401 0.30745 Eigenvalues --- 0.31340 0.31748 0.33887 0.34774 0.35345 Eigenvalues --- 0.36140 0.36497 0.37009 0.38513 0.38962 Eigenvalues --- 0.40429 0.41254 0.41805 0.42963 0.43589 Eigenvalues --- 0.43798 0.44692 0.45916 0.46198 0.46761 Eigenvalues --- 0.47181 0.47451 0.47506 0.47990 0.48874 Eigenvalues --- 0.49060 0.49725 0.49951 0.51037 0.51307 Eigenvalues --- 0.52142 0.53069 0.53948 0.55105 0.56177 Eigenvalues --- 0.56601 0.58268 0.59703 0.60728 0.61433 Eigenvalues --- 0.62273 0.63449 0.63775 0.64236 0.67299 Eigenvalues --- 0.70901 0.74551 1.36615 Eigenvalue 1 is 1.92D-06 Eigenvector: D65 D63 D67 D59 D57 1 -0.27972 -0.27249 -0.26260 0.22114 0.21702 D58 D66 D62 D64 D56 1 0.21589 -0.20759 0.20167 -0.20035 0.19772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.20622330D-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=T Rises=F RFO-DIIS coefs: 0.03630 0.93707 0.00883 0.01780 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00093381 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27795 -0.00002 -0.00005 -0.00003 -0.00008 3.27787 R2 3.23829 0.00001 0.00004 0.00002 0.00006 3.23836 R3 2.56660 0.00000 0.00000 0.00000 0.00001 2.56661 R4 2.53118 0.00001 0.00002 0.00001 0.00003 2.53121 R5 2.64693 -0.00003 -0.00010 -0.00000 -0.00010 2.64683 R6 1.83161 -0.00011 -0.00022 -0.00003 -0.00025 1.83136 R7 2.54718 -0.00001 -0.00002 0.00002 -0.00001 2.54717 R8 2.54393 -0.00001 -0.00002 0.00001 -0.00001 2.54392 R9 2.71759 -0.00007 -0.00021 -0.00001 -0.00022 2.71737 R10 2.49113 -0.00001 -0.00001 -0.00001 -0.00002 2.49112 R11 2.56323 0.00004 0.00010 -0.00000 0.00010 2.56333 R12 2.48339 -0.00004 -0.00006 -0.00001 -0.00007 2.48332 R13 2.45690 -0.00001 -0.00004 0.00000 -0.00003 2.45686 R14 2.60014 -0.00001 -0.00001 0.00000 -0.00001 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03506 0.00002 0.00004 -0.00000 0.00004 2.03510 R17 2.03630 0.00001 0.00004 -0.00000 0.00004 2.03633 R18 2.92372 0.00000 -0.00007 -0.00000 -0.00007 2.92365 R19 2.05480 0.00001 0.00004 -0.00001 0.00004 2.05484 R20 2.05569 -0.00002 -0.00005 -0.00000 -0.00005 2.05564 R21 2.95093 0.00004 0.00019 0.00003 0.00022 2.95116 R22 2.86659 -0.00000 0.00002 0.00001 0.00003 2.86662 R23 2.88933 0.00001 0.00005 -0.00001 0.00004 2.88937 R24 2.83259 0.00001 -0.00001 -0.00001 -0.00002 2.83257 R25 2.06072 0.00001 0.00002 -0.00001 0.00001 2.06074 R26 2.05592 -0.00000 -0.00001 -0.00000 -0.00002 2.05590 R27 2.05752 0.00000 0.00001 -0.00000 0.00001 2.05753 R28 2.05700 0.00001 0.00004 -0.00000 0.00004 2.05704 R29 2.58322 -0.00001 0.00000 0.00000 0.00000 2.58322 R30 2.03327 0.00003 0.00006 0.00001 0.00007 2.03335 R31 2.77048 -0.00003 -0.00007 -0.00001 -0.00008 2.77040 R32 2.69880 -0.00000 -0.00002 -0.00000 -0.00002 2.69878 R33 2.64123 -0.00006 -0.00012 0.00000 -0.00012 2.64111 R34 2.64014 -0.00001 -0.00000 -0.00001 -0.00001 2.64013 R35 2.61020 -0.00006 -0.00014 -0.00000 -0.00014 2.61006 R36 2.04341 -0.00001 -0.00003 0.00000 -0.00003 2.04338 R37 2.64164 -0.00005 -0.00009 -0.00002 -0.00012 2.64152 R38 2.04162 -0.00002 -0.00005 -0.00000 -0.00005 2.04157 R39 2.63941 0.00002 0.00005 -0.00001 0.00004 2.63945 R40 2.61225 0.00005 0.00013 -0.00000 0.00012 2.61238 R41 2.04162 0.00001 0.00003 0.00000 0.00003 2.04165 R42 2.04072 0.00001 0.00003 0.00000 0.00004 2.04076 R43 2.62798 -0.00000 -0.00000 0.00001 0.00000 2.62798 R44 2.62566 0.00003 0.00006 0.00001 0.00007 2.62573 R45 2.61306 -0.00001 -0.00002 0.00000 -0.00002 2.61305 R46 2.03741 -0.00001 -0.00002 -0.00000 -0.00003 2.03738 R47 2.61275 0.00001 0.00002 -0.00001 0.00001 2.61275 R48 2.62200 0.00001 0.00003 -0.00000 0.00003 2.62203 R49 2.04015 0.00002 0.00006 -0.00000 0.00006 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 0.00000 2.60774 R51 2.04085 0.00001 0.00004 -0.00001 0.00004 2.04088 A1 1.56071 -0.00001 -0.00004 0.00001 -0.00003 1.56068 A2 1.86479 -0.00001 -0.00004 0.00001 -0.00003 1.86476 A3 1.91592 0.00002 0.00005 -0.00001 0.00004 1.91596 A4 2.11957 -0.00001 0.00009 0.00001 0.00010 2.11967 A5 2.24503 -0.00001 -0.00012 0.00000 -0.00012 2.24491 A6 1.78096 -0.00002 -0.00003 -0.00001 -0.00004 1.78092 A7 1.78371 -0.00001 -0.00002 -0.00001 -0.00003 1.78368 A8 1.95959 0.00000 -0.00003 0.00001 -0.00002 1.95957 A9 2.01600 0.00001 -0.00000 0.00002 0.00002 2.01602 A10 2.11946 0.00000 0.00005 -0.00001 0.00005 2.11951 A11 2.14769 -0.00001 -0.00005 -0.00001 -0.00006 2.14763 A12 1.92815 0.00000 0.00001 0.00001 0.00001 1.92816 A13 2.13674 0.00001 0.00001 -0.00001 -0.00000 2.13674 A14 2.21826 -0.00001 -0.00002 0.00001 -0.00001 2.21825 A15 1.97391 0.00004 0.00013 0.00000 0.00013 1.97405 A16 1.88688 -0.00002 -0.00015 -0.00003 -0.00018 1.88670 A17 1.87828 -0.00000 0.00023 0.00000 0.00023 1.87850 A18 1.92589 -0.00001 -0.00020 0.00001 -0.00019 1.92570 A19 1.89635 -0.00002 0.00008 0.00001 0.00009 1.89644 A20 1.90087 0.00000 -0.00008 0.00000 -0.00007 1.90079 A21 1.92021 0.00000 0.00018 -0.00000 0.00017 1.92038 A22 1.92714 0.00003 0.00005 0.00000 0.00005 1.92719 A23 1.86254 -0.00002 -0.00003 -0.00001 -0.00004 1.86251 A24 1.90335 -0.00003 -0.00007 -0.00001 -0.00008 1.90327 A25 1.93786 0.00004 0.00004 0.00002 0.00006 1.93791 A26 1.91267 -0.00002 -0.00017 0.00001 -0.00016 1.91250 A27 1.93824 -0.00000 -0.00003 0.00000 -0.00003 1.93822 A28 1.91927 0.00000 -0.00000 -0.00000 -0.00000 1.91926 A29 1.87950 0.00000 0.00001 -0.00001 -0.00000 1.87950 A30 1.91678 0.00001 0.00004 0.00004 0.00008 1.91686 A31 1.91412 -0.00000 -0.00009 -0.00001 -0.00010 1.91403 A32 1.89509 -0.00001 0.00006 -0.00001 0.00005 1.89514 A33 1.91382 -0.00002 -0.00009 0.00000 -0.00009 1.91372 A34 1.93110 0.00001 0.00002 0.00000 0.00003 1.93113 A35 1.92719 -0.00001 -0.00010 -0.00000 -0.00010 1.92708 A36 1.90092 0.00001 0.00008 -0.00000 0.00008 1.90099 A37 1.89435 0.00001 0.00007 -0.00001 0.00006 1.89441 A38 1.89583 0.00000 0.00003 0.00001 0.00004 1.89587 A39 1.98497 0.00001 0.00007 -0.00000 0.00007 1.98504 A40 2.14223 -0.00003 -0.00006 0.00000 -0.00006 2.14217 A41 2.15597 0.00002 -0.00001 -0.00000 -0.00001 2.15596 A42 1.92916 0.00000 0.00001 -0.00001 -0.00000 1.92916 A43 2.11096 0.00000 0.00002 0.00000 0.00003 2.11098 A44 2.24272 -0.00001 -0.00003 0.00001 -0.00002 2.24270 A45 1.99028 -0.00001 -0.00000 -0.00001 -0.00001 1.99027 A46 2.08521 0.00003 0.00011 0.00000 0.00011 2.08532 A47 2.20762 -0.00002 -0.00010 0.00001 -0.00009 2.20753 A48 2.11676 -0.00002 -0.00003 0.00000 -0.00003 2.11674 A49 2.09140 0.00001 -0.00001 0.00000 -0.00001 2.09139 A50 2.07503 0.00001 0.00004 -0.00001 0.00003 2.07506 A51 2.10855 0.00002 0.00003 0.00000 0.00003 2.10858 A52 2.09506 -0.00002 -0.00009 -0.00001 -0.00010 2.09496 A53 2.07939 0.00000 0.00007 0.00000 0.00007 2.07947 A54 2.09212 0.00002 0.00005 -0.00000 0.00005 2.09217 A55 2.10305 -0.00001 0.00000 -0.00000 0.00000 2.10305 A56 2.08798 -0.00001 -0.00006 0.00001 -0.00005 2.08793 A57 2.09471 -0.00000 -0.00003 0.00001 -0.00002 2.09470 A58 2.09834 0.00001 0.00006 -0.00001 0.00005 2.09838 A59 2.09013 -0.00001 -0.00003 0.00000 -0.00003 2.09010 A60 2.09332 -0.00001 -0.00001 0.00000 -0.00001 2.09331 A61 2.08808 0.00001 0.00007 0.00000 0.00008 2.08816 A62 2.10178 -0.00000 -0.00006 -0.00001 -0.00007 2.10171 A63 2.10718 -0.00003 -0.00008 -0.00000 -0.00008 2.10709 A64 2.07827 0.00002 0.00005 0.00001 0.00006 2.07833 A65 2.09771 0.00001 0.00003 -0.00001 0.00002 2.09773 A66 2.10062 -0.00001 -0.00002 0.00001 -0.00001 2.10061 A67 2.13657 0.00000 0.00001 0.00000 0.00001 2.13658 A68 2.04600 0.00000 0.00001 -0.00001 -0.00000 2.04599 A69 2.09021 -0.00000 -0.00001 0.00000 -0.00001 2.09020 A70 2.08737 0.00000 0.00002 0.00001 0.00003 2.08740 A71 2.10556 0.00000 -0.00001 -0.00001 -0.00002 2.10554 A72 2.07183 0.00000 0.00001 0.00000 0.00002 2.07184 A73 2.07437 -0.00001 -0.00004 -0.00001 -0.00005 2.07432 A74 2.13699 0.00001 0.00003 0.00001 0.00003 2.13702 A75 2.06503 0.00000 -0.00001 -0.00000 -0.00001 2.06503 A76 2.09473 0.00001 0.00007 -0.00000 0.00006 2.09480 A77 2.12339 -0.00001 -0.00006 0.00000 -0.00006 2.12333 A78 2.07740 -0.00001 -0.00001 0.00000 -0.00001 2.07739 A79 2.12434 -0.00000 -0.00003 0.00000 -0.00002 2.12432 A80 2.08142 0.00001 0.00004 -0.00000 0.00003 2.08146 A81 2.07651 0.00002 0.00007 0.00000 0.00008 2.07658 A82 2.05569 -0.00001 -0.00006 -0.00001 -0.00007 2.05561 A83 2.15071 -0.00000 -0.00000 0.00001 0.00000 2.15072 A84 3.14437 0.00000 0.00007 -0.00001 0.00006 3.14443 A85 3.14250 -0.00000 0.00002 0.00000 0.00002 3.14252 D1 -0.00042 -0.00001 -0.00023 -0.00002 -0.00024 -0.00066 D2 3.13513 0.00000 0.00033 -0.00000 0.00033 3.13546 D3 0.00625 0.00000 0.00003 0.00002 0.00005 0.00630 D4 -3.10929 -0.00000 -0.00014 0.00002 -0.00013 -3.10942 D5 1.14897 -0.00001 -0.00047 -0.00011 -0.00058 1.14838 D6 -0.95280 -0.00000 -0.00053 -0.00010 -0.00063 -0.95343 D7 -3.03030 0.00002 -0.00034 -0.00010 -0.00044 -3.03073 D8 0.00658 -0.00001 -0.00012 -0.00002 -0.00014 0.00644 D9 3.07632 -0.00000 0.00007 0.00002 0.00009 3.07641 D10 -0.00888 0.00001 0.00013 0.00000 0.00014 -0.00875 D11 -3.14122 0.00001 0.00011 -0.00001 0.00010 -3.14111 D12 -3.07199 0.00000 -0.00009 -0.00003 -0.00013 -3.07212 D13 0.07886 0.00000 -0.00012 -0.00004 -0.00016 0.07870 D14 -1.41160 0.00000 0.00047 -0.00005 0.00042 -1.41117 D15 2.73373 -0.00000 0.00075 -0.00005 0.00071 2.73443 D16 0.68309 0.00000 0.00080 -0.00004 0.00077 0.68386 D17 1.64341 0.00001 0.00072 -0.00001 0.00071 1.64412 D18 -0.49445 0.00000 0.00100 -0.00001 0.00099 -0.49346 D19 -2.54509 0.00001 0.00105 0.00000 0.00105 -2.54404 D20 -0.00244 0.00001 0.00008 0.00002 0.00010 -0.00234 D21 3.13100 -0.00000 -0.00013 0.00000 -0.00013 3.13087 D22 -0.00264 -0.00000 -0.00001 -0.00002 -0.00003 -0.00266 D23 -3.13593 0.00001 0.00021 0.00000 0.00021 -3.13572 D24 0.00676 -0.00000 -0.00007 0.00001 -0.00007 0.00669 D25 3.13855 -0.00000 -0.00005 0.00002 -0.00003 3.13852 D26 -0.00556 0.00001 0.00036 0.00000 0.00036 -0.00520 D27 -3.14106 -0.00000 -0.00020 -0.00001 -0.00021 -3.14127 D28 0.01065 -0.00001 -0.00034 0.00001 -0.00033 0.01033 D29 3.14085 -0.00000 -0.00009 0.00003 -0.00006 3.14078 D30 1.20663 -0.00001 -0.00010 -0.00003 -0.00013 1.20650 D31 -2.96049 0.00001 0.00003 -0.00004 -0.00001 -2.96050 D32 -0.85126 -0.00001 -0.00020 -0.00003 -0.00023 -0.85149 D33 -2.96058 -0.00001 -0.00035 -0.00006 -0.00041 -2.96099 D34 -0.84452 0.00001 -0.00022 -0.00007 -0.00029 -0.84481 D35 1.26471 -0.00001 -0.00046 -0.00005 -0.00051 1.26420 D36 -0.87768 -0.00002 -0.00051 -0.00004 -0.00056 -0.87824 D37 1.23838 0.00000 -0.00039 -0.00005 -0.00044 1.23795 D38 -2.93557 -0.00001 -0.00062 -0.00004 -0.00066 -2.93623 D39 -0.96100 0.00001 0.00068 -0.00005 0.00063 -0.96037 D40 1.16423 0.00002 0.00071 -0.00000 0.00071 1.16494 D41 -3.05695 0.00002 0.00079 -0.00003 0.00076 -3.05619 D42 -3.07283 0.00001 0.00047 -0.00003 0.00043 -3.07240 D43 -0.94761 0.00002 0.00051 0.00001 0.00051 -0.94709 D44 1.11440 0.00001 0.00058 -0.00001 0.00057 1.11496 D45 1.08578 -0.00001 0.00057 -0.00005 0.00052 1.08630 D46 -3.07217 0.00000 0.00061 -0.00001 0.00060 -3.07158 D47 -1.01017 -0.00000 0.00068 -0.00003 0.00065 -1.00952 D48 0.06420 -0.00000 -0.00012 0.00000 -0.00012 0.06408 D49 -3.07962 -0.00001 -0.00011 0.00005 -0.00006 -3.07968 D50 2.15678 0.00001 0.00010 0.00000 0.00010 2.15688 D51 -0.98704 0.00000 0.00011 0.00005 0.00016 -0.98687 D52 -2.02268 -0.00001 -0.00007 0.00000 -0.00007 -2.02275 D53 1.11669 -0.00002 -0.00006 0.00005 -0.00001 1.11668 D54 1.01104 0.00000 0.00020 -0.00000 0.00019 1.01123 D55 3.10818 0.00000 0.00025 -0.00000 0.00025 3.10843 D56 -1.07553 0.00001 0.00024 0.00001 0.00024 -1.07528 D57 -1.11564 -0.00001 0.00019 -0.00003 0.00016 -1.11548 D58 0.98150 -0.00000 0.00024 -0.00002 0.00021 0.98172 D59 3.08098 -0.00000 0.00023 -0.00001 0.00021 3.08119 D60 3.08630 -0.00000 0.00014 -0.00003 0.00011 3.08641 D61 -1.09974 0.00000 0.00019 -0.00003 0.00017 -1.09958 D62 0.99974 0.00000 0.00018 -0.00002 0.00016 0.99990 D63 2.30308 -0.00001 -0.00045 0.00003 -0.00042 2.30266 D64 -0.84514 0.00001 0.00016 0.00005 0.00021 -0.84494 D65 -1.84214 -0.00000 -0.00046 0.00005 -0.00040 -1.84254 D66 1.29282 0.00001 0.00016 0.00007 0.00023 1.29304 D67 0.25074 -0.00001 -0.00050 0.00006 -0.00044 0.25030 D68 -2.89749 0.00001 0.00012 0.00007 0.00019 -2.89730 D69 -0.01077 0.00000 0.00016 -0.00002 0.00014 -0.01063 D70 -3.14002 -0.00001 -0.00011 -0.00004 -0.00015 -3.14017 D71 3.10227 0.00001 0.00035 -0.00002 0.00034 3.10261 D72 -0.02698 0.00000 0.00008 -0.00003 0.00005 -0.02693 D73 2.88023 -0.00000 -0.00005 -0.00003 -0.00008 2.88016 D74 -0.26185 -0.00001 -0.00020 -0.00000 -0.00020 -0.26204 D75 -0.27431 0.00001 0.00024 -0.00001 0.00022 -0.27408 D76 2.86680 0.00000 0.00009 0.00002 0.00010 2.86690 D77 3.13010 -0.00000 -0.00008 0.00002 -0.00006 3.13005 D78 -0.03238 0.00000 0.00019 0.00002 0.00021 -0.03217 D79 -0.01101 0.00000 0.00007 -0.00001 0.00007 -0.01094 D80 3.10970 0.00001 0.00034 -0.00000 0.00033 3.11003 D81 -3.13318 -0.00000 0.00000 -0.00003 -0.00003 -3.13320 D82 0.00066 0.00000 0.00009 -0.00001 0.00008 0.00074 D83 0.00794 -0.00000 -0.00015 -0.00000 -0.00015 0.00780 D84 -3.14141 -0.00000 -0.00006 0.00002 -0.00004 -3.14145 D85 0.00613 0.00000 0.00002 0.00001 0.00003 0.00616 D86 3.13775 0.00000 0.00019 -0.00001 0.00019 3.13793 D87 -3.11476 -0.00001 -0.00024 0.00000 -0.00023 -3.11499 D88 0.01686 -0.00000 -0.00006 -0.00001 -0.00007 0.01678 D89 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D90 0.00192 -0.00000 -0.00004 0.00000 -0.00004 0.00188 D91 0.00917 -0.00000 -0.00017 0.00001 -0.00016 0.00901 D92 -3.12978 -0.00000 -0.00022 0.00002 -0.00020 -3.12998 D93 3.13930 -0.00000 -0.00007 -0.00001 -0.00008 3.13922 D94 0.00009 -0.00000 -0.00007 0.00000 -0.00007 0.00002 D95 -0.00494 -0.00000 -0.00003 -0.00001 -0.00004 -0.00498 D96 3.13903 -0.00000 -0.00003 0.00000 -0.00003 3.13901 D97 -0.00006 0.00000 0.00012 0.00001 0.00013 0.00008 D98 -3.13380 0.00000 0.00003 -0.00001 0.00002 -3.13378 D99 3.13913 0.00000 0.00012 -0.00000 0.00012 3.13925 D100 0.00539 0.00000 0.00003 -0.00002 0.00001 0.00540 D101 3.13455 -0.00000 -0.00001 0.00003 0.00002 3.13457 D102 -0.01706 -0.00000 -0.00004 0.00005 0.00001 -0.01706 D103 -0.00493 0.00000 -0.00002 -0.00001 -0.00004 -0.00497 D104 3.12664 0.00000 -0.00005 0.00000 -0.00005 3.12659 D105 0.03280 -0.00001 -0.00016 -0.00008 -0.00024 0.03256 D106 -3.13461 0.00000 0.00002 -0.00002 -0.00000 -3.13462 D107 -3.11096 -0.00001 -0.00015 -0.00003 -0.00018 -3.11113 D108 0.00482 -0.00000 0.00003 0.00002 0.00005 0.00488 D109 -3.13948 -0.00000 -0.00000 0.00001 0.00001 -3.13946 D110 -0.00044 -0.00000 -0.00003 0.00000 -0.00003 -0.00048 D111 0.01225 0.00000 0.00003 -0.00000 0.00002 0.01227 D112 -3.13191 -0.00000 -0.00001 -0.00001 -0.00002 -3.13193 D113 -3.13802 0.00000 0.00005 -0.00001 0.00004 -3.13798 D114 -0.00486 -0.00000 -0.00007 0.00000 -0.00007 -0.00493 D115 0.00614 0.00000 0.00008 0.00000 0.00009 0.00622 D116 3.13929 0.00000 -0.00004 0.00002 -0.00003 3.13927 D117 -0.00620 -0.00000 -0.00007 0.00001 -0.00007 -0.00627 D118 3.13002 -0.00000 -0.00009 0.00000 -0.00009 3.12994 D119 -3.13921 0.00000 0.00005 -0.00001 0.00005 -3.13917 D120 -0.00299 0.00000 0.00004 -0.00001 0.00003 -0.00296 D121 3.11687 0.00001 0.00020 0.00003 0.00023 3.11710 D122 0.00080 0.00000 0.00002 -0.00002 0.00000 0.00080 D123 -0.01949 0.00001 0.00021 0.00004 0.00025 -0.01924 D124 -3.13556 -0.00000 0.00003 -0.00002 0.00002 -3.13554 Item Value Threshold Converged? Maximum Force 0.000114 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.004385 0.000006 NO RMS Displacement 0.000934 0.000004 NO Predicted change in Energy=-1.602448D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904963 8.064409 6.675746 2 9 0 -1.752161 11.004114 3.035748 3 9 0 2.296415 9.258806 -0.099968 4 8 0 1.182282 8.323164 4.443821 5 7 0 1.088810 11.261580 5.002179 6 7 0 2.345282 11.047083 5.440495 7 7 0 2.230184 12.965960 4.247789 8 7 0 -0.469194 7.321282 6.504818 9 7 0 3.560774 4.031702 12.060043 10 6 0 2.985761 12.095787 4.963243 11 6 0 1.043370 12.403332 4.290454 12 6 0 0.041124 10.303192 5.229363 13 6 0 0.060669 9.131469 4.219266 14 6 0 -1.251258 8.299378 4.378415 15 6 0 -1.236341 7.070955 3.468160 16 6 0 -1.416660 7.872563 5.805746 17 6 0 -2.172727 7.351067 8.051108 18 6 0 -0.872571 7.022567 7.785928 19 6 0 2.813061 4.542454 11.337210 20 6 0 0.073921 6.393710 8.712179 21 6 0 -0.174299 6.353347 10.086984 22 6 0 0.717607 5.746414 10.949425 23 6 0 1.888269 5.170049 10.448140 24 6 0 2.150169 5.213529 9.076869 25 6 0 1.249476 5.820086 8.221356 26 6 0 0.169074 9.642173 2.794989 27 6 0 1.207130 9.217019 1.973013 28 6 0 1.289348 9.684014 0.674092 29 6 0 0.369515 10.570308 0.144943 30 6 0 -0.666698 11.006957 0.957841 31 6 0 -0.744685 10.537850 2.253272 32 1 0 4.037161 12.242261 5.144558 33 1 0 0.133804 12.770050 3.843926 34 1 0 1.064425 7.915033 5.314867 35 1 0 -2.087848 8.945171 4.109626 36 1 0 -2.732523 7.192035 8.956157 37 1 0 -1.063962 6.817239 10.490136 38 1 0 0.522257 5.721126 12.011668 39 1 0 3.056692 4.769594 8.691657 40 1 0 1.444384 5.849680 7.159578 41 1 0 1.945771 8.532899 2.358717 42 1 0 0.472513 10.911442 -0.874185 43 1 0 -1.409234 11.706999 0.604351 44 1 0 -0.911062 10.826228 5.182968 45 1 0 0.173987 9.901136 6.231360 46 1 0 -0.369850 6.454974 3.699176 47 1 0 -2.138610 6.477983 3.608776 48 1 0 -1.177948 7.372841 2.423953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818755 0.000000 3 F 8.625034 5.410156 0.000000 4 O 4.664120 4.216766 4.771031 0.000000 5 N 5.382653 3.464716 5.612603 2.992455 0.000000 6 N 6.163381 4.751178 5.822117 3.125005 1.347906 7 N 7.502661 4.601842 5.714050 4.763621 2.185578 8 N 2.552338 5.219550 7.417937 2.824686 4.495692 9 N 9.330549 12.580927 13.296131 9.059841 10.401691 10 C 7.340661 5.230190 5.844635 4.213670 2.072640 11 C 6.332867 3.368545 5.543823 4.085411 1.346185 12 C 3.972859 2.918751 5.880378 2.416574 1.437972 13 C 3.995984 2.862494 4.865240 1.400641 2.491465 14 C 2.840366 3.060924 5.793307 2.434535 3.826178 15 C 3.749648 3.990338 5.477097 2.893040 5.031986 16 C 1.734576 4.194289 7.112387 2.968565 4.290517 17 C 1.713665 6.218960 9.489612 5.021312 5.935125 18 C 2.539401 6.260240 8.788094 4.133238 5.437417 19 C 8.174914 11.467719 12.382243 8.029447 9.394270 20 C 3.976436 7.537391 9.529018 4.813537 6.204051 21 C 4.692633 8.592974 10.877504 6.129092 7.179236 22 C 6.063040 9.816794 11.701223 7.012734 8.119395 23 C 6.751545 10.111014 11.320208 6.818533 8.210016 24 C 6.280706 9.233319 10.029954 5.663194 7.369429 25 C 4.968427 7.923036 9.064508 4.532073 6.324458 26 C 5.196087 2.367275 3.612939 2.342012 2.887919 27 C 6.352442 3.616700 2.342123 2.627638 3.656511 28 C 7.499015 4.070733 1.339460 4.009268 4.610994 29 C 7.723543 3.611987 2.343707 4.918393 4.958627 30 C 6.809028 2.344341 3.599310 4.772162 4.416256 31 C 5.508447 1.358190 4.052404 3.662860 3.382600 32 H 8.245731 6.284611 6.279829 4.899049 3.110431 33 H 6.276653 2.707128 5.706139 4.608033 2.128161 34 H 4.198851 4.761299 5.713490 0.969114 3.361212 35 H 2.833442 2.346304 6.086116 3.345494 4.031570 36 H 2.447662 7.109451 10.562914 6.079994 6.840886 37 H 4.415234 8.577380 11.375575 6.623545 7.382701 38 H 6.760834 10.660679 12.741843 8.029853 8.952684 39 H 7.103593 9.694514 9.900692 5.846827 7.722090 40 H 4.904685 7.334307 8.065303 3.682683 5.836905 41 H 6.510441 4.498886 2.587475 2.230373 3.894608 42 H 8.747251 4.499482 2.580162 5.956857 5.918959 43 H 7.236540 2.554083 4.496838 5.736535 5.077354 44 H 3.719096 2.312930 6.376060 3.345707 2.054679 45 H 3.612614 3.890828 6.708428 2.588812 2.049047 46 H 4.228126 4.800583 5.422540 2.540422 5.189313 47 H 3.536997 4.578599 6.415388 3.889771 5.936380 48 H 4.640969 3.726950 4.690228 3.248640 5.187266 6 7 8 9 10 6 N 0.000000 7 N 2.262275 0.000000 8 N 4.789118 6.651557 0.000000 9 N 9.721698 11.942477 7.610684 0.000000 10 C 1.318242 1.356456 6.091720 10.757541 0.000000 11 C 2.203856 1.314115 5.746171 11.695641 2.078487 12 C 2.430451 3.584104 3.283139 9.918555 3.457614 13 C 3.221868 4.405784 2.963322 9.986798 4.230466 14 C 4.648978 5.823615 2.467769 10.018789 5.719010 15 C 5.703308 6.883001 3.142049 10.299021 6.731296 16 C 4.935908 6.455183 1.300117 8.868106 6.158468 17 C 6.394391 8.085659 2.300853 7.743564 7.658804 18 C 5.661481 7.580860 1.375931 6.846012 6.970785 19 C 8.792056 11.025203 6.468933 1.158633 9.884843 20 C 6.125102 8.232540 2.455159 5.380095 7.419367 21 C 7.068897 9.143543 3.722334 4.820142 8.319514 22 C 7.816311 9.966025 4.862431 3.501044 9.016287 23 C 7.734655 9.966820 5.072989 2.586762 8.902495 24 C 6.876891 9.133816 4.233099 3.505119 8.061364 25 C 6.021252 8.234959 2.855507 4.824514 7.281099 26 C 3.702479 4.172093 4.422302 11.349989 4.319174 27 C 4.082640 4.502866 5.190485 11.583407 4.515784 28 C 5.068683 4.942434 6.532407 12.913090 5.204928 29 C 5.672198 5.102409 7.190800 13.960914 5.691031 30 C 5.400724 4.801393 6.662744 13.776233 5.528947 31 C 4.468289 4.327085 5.338338 12.531549 4.866964 32 H 2.092483 2.143152 6.809814 10.745425 1.076927 33 H 3.226187 2.143897 6.093687 12.474271 3.137062 34 H 3.386165 5.292402 2.029904 8.173703 4.614528 35 H 5.083492 5.901799 3.315721 10.920543 6.032955 36 H 7.280479 8.951838 3.338926 7.695934 8.525779 37 H 7.417102 9.360827 4.060858 5.622456 8.649270 38 H 8.652719 10.755578 5.819697 3.476936 9.817609 39 H 7.105140 9.360101 4.870857 3.484912 8.220657 40 H 5.547960 7.729000 2.501220 5.639035 6.798057 41 H 3.997259 4.827164 4.948760 10.815949 4.534236 42 H 6.587932 5.791810 8.259888 14.972055 6.464878 43 H 6.157936 5.301414 7.411728 14.657560 6.202183 44 H 3.273969 3.914134 3.771893 10.651623 4.104301 45 H 2.579376 4.189946 2.672846 8.938352 3.785589 46 H 5.611738 7.032361 2.938025 9.551238 6.684067 47 H 6.658615 7.847837 3.447487 10.482900 7.723566 48 H 5.917155 6.798876 4.142276 11.246018 6.789011 11 12 13 14 15 11 C 0.000000 12 C 2.509309 0.000000 13 C 3.416995 1.547131 0.000000 14 C 4.702712 2.531726 1.561684 0.000000 15 C 5.857260 3.896295 2.547963 1.528990 0.000000 16 C 5.373614 2.892285 2.506843 1.498933 2.477781 17 C 7.071858 4.645259 4.779216 3.903469 4.686010 18 C 6.696402 4.258330 4.247291 3.658524 4.333335 19 C 10.704297 8.841693 8.905046 8.891456 9.203962 20 C 7.523765 5.235946 5.261346 4.916216 5.447493 21 C 8.466687 6.264516 6.496405 6.126551 6.741789 22 C 9.421389 7.344451 7.562090 7.319305 7.844848 23 C 9.536840 7.549618 7.604725 7.516042 7.880149 24 C 8.707929 6.719824 6.581228 6.570208 6.809999 25 C 7.670306 5.523620 5.328719 5.212366 5.507888 26 C 3.259572 2.525766 1.516949 2.515488 3.006579 27 C 3.943342 3.625349 2.523359 3.559733 3.579330 28 C 4.531366 4.763606 3.792521 4.700416 4.584103 29 C 4.582501 5.102011 4.331945 5.070140 5.086061 30 C 3.997563 4.386593 3.831894 4.401480 4.703010 31 C 3.290483 3.087018 2.547870 3.127876 3.706352 32 H 3.117406 4.442464 5.132804 6.640834 7.573806 33 H 1.077581 2.830797 3.658620 4.710731 5.873515 34 H 4.603770 2.599570 1.920309 2.527262 3.068603 35 H 4.668630 2.762346 2.159364 1.090495 2.156207 36 H 7.948821 5.591190 5.831077 4.937213 5.689581 37 H 8.607052 6.406936 6.778220 6.291657 7.028673 38 H 10.224509 8.199176 8.518511 8.249806 8.826451 39 H 9.038694 7.190399 6.928519 7.044279 7.142220 40 H 7.165405 5.052587 4.618467 4.582835 4.722750 41 H 4.418844 3.873270 2.715425 3.788761 3.673415 42 H 5.406026 6.148932 5.411207 6.114252 6.043632 43 H 4.481909 5.046281 4.675638 5.087279 5.451991 44 H 2.665266 1.087372 2.178346 2.673576 4.141069 45 H 3.283888 1.087796 2.157255 2.833789 4.199313 46 H 6.142456 4.161629 2.760338 2.154083 1.087938 47 H 6.760136 4.691457 3.500073 2.167306 1.088796 48 H 5.807229 4.235967 2.801801 2.164201 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425953 0.000000 18 C 2.222532 1.366982 0.000000 19 C 7.718630 6.598853 5.687393 0.000000 20 C 3.585552 2.530014 1.466031 4.221472 0.000000 21 C 4.709615 3.022243 2.496056 3.710352 1.397616 22 C 5.960959 4.396497 3.763634 2.447616 2.416318 23 C 6.306977 5.195603 4.259276 1.428132 2.793344 24 C 5.522044 4.930383 3.751813 2.449268 2.415912 25 C 4.141994 3.752914 2.477628 3.712908 1.397098 26 C 3.835457 6.193544 5.732088 10.294044 6.750903 27 C 4.835460 7.200586 6.552157 10.588614 7.394024 28 C 6.077640 8.476377 7.895278 11.935636 8.770074 29 C 6.520194 8.906961 8.515509 12.944990 9.535663 30 C 5.821430 8.120843 7.908257 12.713372 9.053194 31 C 4.491701 6.768294 6.556208 11.450776 7.717609 32 H 7.019657 8.422264 7.637245 9.956625 7.914590 33 H 5.498914 7.237806 7.041714 11.446443 8.022542 34 H 2.529535 4.276006 3.264138 7.120437 3.851915 35 H 2.116083 4.252488 4.323021 9.779611 5.689173 36 H 3.481336 1.076000 2.203991 6.591145 2.927964 37 H 4.814729 2.731885 2.718737 4.574220 2.152972 38 H 6.848471 5.060206 4.636397 2.663071 3.397058 39 H 6.161799 5.866952 4.619019 2.666440 3.396336 40 H 3.756393 4.016526 2.671377 4.586363 2.141193 41 H 4.860452 7.124750 6.299109 9.863528 6.960347 42 H 7.577944 9.966666 9.588022 13.969980 10.605053 43 H 6.462002 8.660904 8.591098 13.577656 9.806511 44 H 3.060656 4.679185 4.609200 9.551419 5.750890 45 H 2.612741 3.914257 3.434841 7.858110 4.297268 46 H 2.746454 4.795066 4.156493 8.492833 5.032979 47 H 2.700508 4.527444 4.398639 9.380512 5.563013 48 H 3.426839 5.714449 5.382074 10.167861 6.485958 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405164 1.397832 0.000000 24 C 2.778968 2.417161 1.396735 0.000000 25 C 2.406671 2.780409 2.406070 1.382411 0.000000 26 C 8.006714 9.053875 9.029188 7.937231 6.724662 27 C 8.714670 9.636425 9.416458 8.208654 7.112154 28 C 10.091488 11.018804 10.782699 9.556824 8.478958 29 C 10.813078 11.837565 11.731380 10.566224 9.411025 30 C 10.258644 11.376351 11.430797 10.364224 9.128746 31 C 8.899576 10.035898 10.144043 9.126338 7.864605 32 H 8.766030 9.322658 9.097357 8.272054 7.647366 33 H 8.957945 10.008017 10.220264 9.410123 8.289066 34 H 5.171692 6.047432 5.879128 4.757059 3.587579 35 H 6.790290 8.055152 8.380801 7.520601 6.149001 36 H 2.920047 4.238671 5.259863 5.269699 4.275335 37 H 1.081309 2.128755 3.380927 3.860032 3.390232 38 H 2.142266 1.080353 2.148091 3.394230 3.860713 39 H 3.859341 3.394557 2.147280 1.080394 2.142603 40 H 3.382826 3.860286 3.387266 2.139818 1.079924 41 H 8.304893 9.114447 8.760755 7.496236 6.497285 42 H 11.888726 12.904857 12.773527 11.588969 10.452485 43 H 10.959333 12.127349 12.268066 11.252469 9.987155 44 H 6.678237 7.855514 8.218920 7.485719 6.241890 45 H 5.251090 6.310101 6.565302 5.828883 4.666019 46 H 6.391608 7.365509 7.231780 6.067228 4.845143 47 H 6.770615 7.910644 8.043839 7.063462 5.760889 48 H 7.795429 8.883809 8.868007 7.745984 6.474049 26 27 28 29 30 26 C 0.000000 27 C 1.390670 0.000000 28 C 2.398952 1.382766 0.000000 29 C 2.815023 2.423805 1.382609 0.000000 30 C 2.436445 2.783108 2.378405 1.387517 0.000000 31 C 1.389479 2.373336 2.712957 2.384857 1.379958 32 H 5.219485 5.217265 5.837822 6.422086 6.417232 33 H 3.299261 4.156486 4.572390 4.310092 3.475455 34 H 3.183466 3.589362 4.971587 5.853332 5.616089 35 H 2.703290 3.936482 4.873831 4.939475 4.025465 36 H 7.237571 8.269566 9.538239 9.933421 9.099138 37 H 8.289507 9.135545 10.493388 11.097901 10.419991 38 H 10.022301 10.651991 12.034681 12.820182 12.310188 39 H 8.176249 8.266839 9.568509 10.673121 10.610383 40 H 5.921069 6.188353 7.535760 8.523190 8.337608 41 H 2.139503 1.078136 2.143342 3.396529 3.861141 42 H 3.894350 3.393711 2.137981 1.079631 2.159455 43 H 3.399038 3.862461 3.373378 2.160341 1.079988 44 H 2.875956 4.168945 5.145525 5.204524 4.236045 45 H 3.446118 4.434965 5.672248 6.126213 5.453402 46 H 3.356521 3.618756 4.725545 5.487733 5.321991 47 H 3.999969 4.622988 5.535513 5.919118 5.450283 48 H 2.664958 3.048431 3.806715 4.220464 3.951918 31 32 33 34 35 31 C 0.000000 32 H 5.842140 0.000000 33 H 2.878305 4.148060 0.000000 34 H 4.418758 5.252720 5.157608 0.000000 35 H 2.790477 7.032611 4.431256 3.528544 0.000000 36 H 7.750784 9.266158 8.091043 5.310229 5.194031 37 H 9.043828 9.166653 9.002373 5.702508 6.803481 38 H 10.955925 10.101335 10.795844 7.067837 8.924651 39 H 9.443307 8.329705 9.800564 5.026492 8.055852 40 H 7.130414 7.186646 7.784773 2.795176 5.600084 41 H 3.357008 5.088633 4.841747 3.146006 4.416529 42 H 3.376704 7.120608 5.082294 6.901681 5.938017 43 H 2.127786 7.110781 3.742444 6.533527 4.513886 44 H 2.948553 5.146993 2.581322 3.520654 2.464805 45 H 4.132136 4.646086 3.732575 2.361662 3.245231 46 H 4.347531 7.416439 6.336782 2.607561 3.053043 47 H 4.501438 8.586365 6.693972 3.903241 2.518024 48 H 3.199082 7.636118 5.732964 3.698593 2.478231 36 37 38 39 40 36 H 0.000000 37 H 2.297316 0.000000 38 H 4.700352 2.456138 0.000000 39 H 6.281177 4.940361 4.283836 0.000000 40 H 4.740903 4.280255 4.940609 2.472527 0.000000 41 H 8.198205 8.838663 10.154404 7.450016 5.522619 42 H 10.988261 12.176661 13.891979 11.657856 9.545015 43 H 9.585858 11.034389 13.026444 11.553208 9.242420 44 H 5.546353 6.652925 8.645670 8.045917 5.849884 45 H 4.817836 5.401863 7.141831 6.379324 4.346239 46 H 5.810450 6.835947 8.392372 6.285424 3.953759 47 H 5.427438 6.973025 8.846561 7.466286 5.083385 48 H 6.717074 8.086099 9.876393 7.999574 5.623414 41 42 43 44 45 41 H 0.000000 42 H 4.275466 0.000000 43 H 4.940523 2.521894 0.000000 44 H 4.625716 6.213747 4.689101 0.000000 45 H 4.473103 7.183217 6.118085 1.769817 0.000000 46 H 3.387728 6.440910 6.184015 4.647840 4.310887 47 H 4.739989 6.824256 6.074634 4.784578 4.893264 48 H 3.332808 5.111109 4.706312 4.428235 4.766167 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766833 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395143 0.0704342 0.0655761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3136938796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2738912706 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000042 -0.000034 0.000133 Rot= 1.000000 0.000004 0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002068 -0.000003628 0.000000760 2 9 0.000002927 -0.000000487 -0.000001784 3 9 0.000003255 0.000001365 0.000001105 4 8 0.000002375 0.000003142 -0.000004831 5 7 0.000000366 0.000000752 -0.000000161 6 7 -0.000004645 0.000000557 -0.000000315 7 7 -0.000000667 -0.000000630 -0.000000038 8 7 0.000002675 -0.000002101 0.000001784 9 7 0.000000228 -0.000000562 0.000001547 10 6 0.000001302 0.000005032 0.000002960 11 6 -0.000000826 -0.000001049 0.000002981 12 6 -0.000000378 0.000001043 -0.000001681 13 6 0.000000903 -0.000002276 0.000001782 14 6 0.000002268 0.000002156 -0.000002318 15 6 0.000001392 -0.000001492 0.000000310 16 6 0.000000291 -0.000000840 -0.000001939 17 6 -0.000000701 -0.000000692 -0.000000940 18 6 -0.000003832 -0.000001128 -0.000002656 19 6 -0.000000015 -0.000000045 0.000003321 20 6 -0.000002333 0.000000142 0.000003746 21 6 -0.000002182 0.000000289 -0.000002365 22 6 -0.000006875 0.000002458 0.000000267 23 6 0.000000981 -0.000001692 0.000001299 24 6 0.000002274 -0.000001079 -0.000003556 25 6 -0.000000353 0.000000804 -0.000002938 26 6 0.000001339 0.000001657 -0.000000428 27 6 0.000001721 0.000000629 0.000001176 28 6 0.000002387 -0.000001636 0.000002823 29 6 0.000000130 0.000002990 0.000000246 30 6 0.000001270 -0.000000404 0.000001683 31 6 -0.000003795 -0.000000186 -0.000000105 32 1 -0.000001333 0.000001768 0.000002339 33 1 -0.000001039 0.000000612 0.000001182 34 1 -0.000002150 -0.000000925 0.000002922 35 1 -0.000000602 0.000000352 -0.000001771 36 1 0.000000091 -0.000000946 -0.000003767 37 1 -0.000000595 -0.000002306 -0.000001394 38 1 -0.000001809 -0.000001260 0.000000401 39 1 0.000000697 0.000000359 0.000000830 40 1 0.000000515 0.000000041 0.000000520 41 1 0.000001631 0.000001024 0.000001317 42 1 0.000002028 0.000001497 -0.000000521 43 1 0.000000577 0.000000397 -0.000000408 44 1 -0.000003019 -0.000001224 -0.000000253 45 1 -0.000000886 -0.000001268 0.000000616 46 1 0.000002696 -0.000000656 -0.000000753 47 1 0.000002017 -0.000000587 -0.000001258 48 1 0.000001769 0.000000033 -0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006875 RMS 0.000001903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005609 RMS 0.000001135 Search for a local minimum. Step number 228 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 DE= -1.59D-07 DEPred=-1.60D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 3.60D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00008 0.00214 0.00239 0.00290 0.00381 Eigenvalues --- 0.00647 0.00736 0.00886 0.01194 0.01392 Eigenvalues --- 0.01528 0.01600 0.01769 0.01888 0.01915 Eigenvalues --- 0.01974 0.02030 0.02084 0.02123 0.02137 Eigenvalues --- 0.02147 0.02186 0.02218 0.02232 0.02264 Eigenvalues --- 0.02289 0.02330 0.02396 0.02523 0.02720 Eigenvalues --- 0.02984 0.03443 0.03849 0.04123 0.04296 Eigenvalues --- 0.04495 0.04786 0.05005 0.05088 0.05438 Eigenvalues --- 0.05444 0.05601 0.05676 0.05976 0.06482 Eigenvalues --- 0.07621 0.08138 0.08211 0.08718 0.10962 Eigenvalues --- 0.11502 0.12079 0.13022 0.13611 0.13739 Eigenvalues --- 0.13887 0.14311 0.14699 0.15066 0.15201 Eigenvalues --- 0.15504 0.15549 0.15889 0.16127 0.16463 Eigenvalues --- 0.17342 0.18162 0.18556 0.18966 0.19016 Eigenvalues --- 0.20258 0.20527 0.21210 0.21564 0.21841 Eigenvalues --- 0.22272 0.22625 0.22756 0.23266 0.23718 Eigenvalues --- 0.24664 0.24859 0.25344 0.26295 0.26766 Eigenvalues --- 0.27654 0.28900 0.29791 0.30119 0.30655 Eigenvalues --- 0.31189 0.32329 0.33484 0.34552 0.34971 Eigenvalues --- 0.36421 0.36666 0.37349 0.38196 0.39983 Eigenvalues --- 0.40642 0.41843 0.42504 0.43193 0.43366 Eigenvalues --- 0.44015 0.45473 0.45954 0.46283 0.46859 Eigenvalues --- 0.47160 0.47459 0.47671 0.47965 0.49003 Eigenvalues --- 0.49164 0.49660 0.49811 0.50934 0.51156 Eigenvalues --- 0.52081 0.52992 0.53740 0.55015 0.55441 Eigenvalues --- 0.56430 0.58261 0.59647 0.60431 0.61268 Eigenvalues --- 0.62003 0.63334 0.63559 0.64254 0.67068 Eigenvalues --- 0.70982 0.74523 1.36250 Eigenvalue 1 is 7.76D-05 Eigenvector: D16 D19 D60 D15 D61 1 0.25533 0.24432 0.24070 0.23897 0.23469 D62 D18 D57 D58 D59 1 0.23204 0.22795 0.22504 0.21903 0.21637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-9.82724052D-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: -0.21754 1.21754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00119370 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00010 -0.00031 -0.00021 3.27766 R2 3.23836 -0.00000 -0.00008 0.00006 -0.00001 3.23834 R3 2.56661 -0.00000 -0.00001 -0.00019 -0.00019 2.56641 R4 2.53121 0.00000 -0.00003 0.00011 0.00007 2.53128 R5 2.64683 -0.00000 0.00012 -0.00005 0.00008 2.64690 R6 1.83136 0.00000 0.00030 -0.00051 -0.00021 1.83115 R7 2.54717 -0.00000 0.00001 -0.00013 -0.00012 2.54706 R8 2.54392 -0.00000 0.00001 -0.00007 -0.00006 2.54386 R9 2.71737 0.00000 0.00027 -0.00038 -0.00011 2.71726 R10 2.49112 0.00000 0.00002 -0.00011 -0.00009 2.49102 R11 2.56333 -0.00000 -0.00012 0.00038 0.00025 2.56358 R12 2.48332 0.00000 0.00009 0.00005 0.00014 2.48346 R13 2.45686 0.00000 0.00004 0.00004 0.00008 2.45695 R14 2.60013 0.00000 0.00001 0.00008 0.00008 2.60022 R15 2.18950 0.00000 0.00000 -0.00007 -0.00006 2.18943 R16 2.03510 0.00000 -0.00005 0.00009 0.00004 2.03514 R17 2.03633 -0.00000 -0.00005 -0.00005 -0.00010 2.03623 R18 2.92365 -0.00000 0.00009 -0.00022 -0.00013 2.92352 R19 2.05484 0.00000 -0.00004 -0.00007 -0.00012 2.05472 R20 2.05564 0.00000 0.00007 -0.00013 -0.00006 2.05557 R21 2.95116 -0.00000 -0.00027 0.00057 0.00030 2.95145 R22 2.86662 -0.00000 -0.00003 0.00003 -0.00000 2.86662 R23 2.88937 0.00000 -0.00005 0.00001 -0.00004 2.88933 R24 2.83257 0.00000 0.00002 0.00001 0.00003 2.83261 R25 2.06074 0.00000 -0.00002 0.00009 0.00007 2.06080 R26 2.05590 0.00000 0.00002 -0.00007 -0.00005 2.05585 R27 2.05753 -0.00000 -0.00001 -0.00004 -0.00005 2.05748 R28 2.05704 0.00000 -0.00005 0.00004 -0.00001 2.05703 R29 2.58322 -0.00000 -0.00000 -0.00023 -0.00024 2.58298 R30 2.03335 -0.00000 -0.00009 -0.00002 -0.00011 2.03324 R31 2.77040 0.00000 0.00010 -0.00022 -0.00012 2.77028 R32 2.69878 0.00000 0.00003 0.00033 0.00036 2.69914 R33 2.64111 -0.00000 0.00014 -0.00027 -0.00013 2.64099 R34 2.64013 0.00000 0.00001 -0.00002 -0.00000 2.64013 R35 2.61006 -0.00000 0.00017 -0.00027 -0.00010 2.60996 R36 2.04338 -0.00000 0.00004 -0.00011 -0.00008 2.04330 R37 2.64152 0.00001 0.00014 -0.00002 0.00013 2.64164 R38 2.04157 0.00000 0.00007 -0.00005 0.00001 2.04159 R39 2.63945 0.00001 -0.00005 0.00028 0.00023 2.63968 R40 2.61238 0.00000 -0.00015 0.00016 0.00001 2.61239 R41 2.04165 0.00000 -0.00004 0.00007 0.00003 2.04168 R42 2.04076 -0.00000 -0.00004 0.00002 -0.00002 2.04074 R43 2.62798 -0.00000 -0.00000 -0.00021 -0.00021 2.62777 R44 2.62573 0.00000 -0.00009 -0.00000 -0.00009 2.62564 R45 2.61305 -0.00000 0.00002 -0.00028 -0.00026 2.61279 R46 2.03738 0.00000 0.00003 -0.00018 -0.00015 2.03723 R47 2.61275 0.00000 -0.00001 0.00006 0.00005 2.61280 R48 2.62203 0.00000 -0.00004 0.00015 0.00012 2.62214 R49 2.04021 0.00000 -0.00007 0.00013 0.00006 2.04027 R50 2.60774 -0.00000 -0.00000 0.00003 0.00003 2.60777 R51 2.04088 0.00000 -0.00004 0.00009 0.00005 2.04093 A1 1.56068 0.00000 0.00004 0.00002 0.00006 1.56074 A2 1.86476 -0.00000 0.00004 -0.00000 0.00003 1.86480 A3 1.91596 -0.00000 -0.00005 0.00015 0.00010 1.91606 A4 2.11967 0.00000 -0.00012 -0.00006 -0.00018 2.11950 A5 2.24491 0.00000 0.00015 -0.00006 0.00008 2.24500 A6 1.78092 0.00000 0.00005 -0.00000 0.00005 1.78097 A7 1.78368 0.00000 0.00003 -0.00010 -0.00007 1.78361 A8 1.95957 -0.00000 0.00003 0.00007 0.00010 1.95967 A9 2.01602 -0.00000 -0.00002 -0.00002 -0.00004 2.01598 A10 2.11951 0.00000 -0.00006 0.00022 0.00017 2.11968 A11 2.14763 0.00000 0.00008 -0.00021 -0.00013 2.14749 A12 1.92816 0.00000 -0.00002 -0.00002 -0.00004 1.92812 A13 2.13674 -0.00000 0.00000 -0.00001 -0.00001 2.13672 A14 2.21825 -0.00000 0.00001 0.00004 0.00005 2.21830 A15 1.97405 -0.00000 -0.00016 0.00012 -0.00004 1.97401 A16 1.88670 0.00000 0.00022 0.00003 0.00025 1.88696 A17 1.87850 0.00000 -0.00028 0.00005 -0.00022 1.87828 A18 1.92570 -0.00000 0.00023 0.00006 0.00029 1.92599 A19 1.89644 -0.00000 -0.00011 -0.00030 -0.00040 1.89604 A20 1.90079 0.00000 0.00009 0.00002 0.00011 1.90091 A21 1.92038 0.00000 -0.00021 0.00031 0.00010 1.92048 A22 1.92719 -0.00000 -0.00006 0.00016 0.00010 1.92729 A23 1.86251 -0.00000 0.00004 -0.00002 0.00002 1.86253 A24 1.90327 0.00000 0.00010 -0.00032 -0.00022 1.90305 A25 1.93791 -0.00000 -0.00007 0.00045 0.00038 1.93830 A26 1.91250 -0.00000 0.00020 -0.00057 -0.00037 1.91213 A27 1.93822 -0.00000 0.00003 -0.00008 -0.00005 1.93817 A28 1.91926 0.00000 0.00000 0.00009 0.00009 1.91936 A29 1.87950 -0.00000 0.00000 -0.00032 -0.00032 1.87918 A30 1.91686 -0.00000 -0.00010 0.00044 0.00035 1.91721 A31 1.91403 0.00000 0.00012 -0.00015 -0.00004 1.91399 A32 1.89514 -0.00000 -0.00006 0.00001 -0.00005 1.89509 A33 1.91372 0.00000 0.00011 -0.00023 -0.00012 1.91360 A34 1.93113 -0.00000 -0.00003 0.00020 0.00017 1.93129 A35 1.92708 -0.00000 0.00013 -0.00026 -0.00014 1.92695 A36 1.90099 0.00000 -0.00009 0.00011 0.00002 1.90102 A37 1.89441 -0.00000 -0.00007 0.00014 0.00007 1.89448 A38 1.89587 0.00000 -0.00005 0.00005 0.00000 1.89587 A39 1.98504 -0.00000 -0.00008 -0.00004 -0.00012 1.98492 A40 2.14217 -0.00000 0.00007 -0.00008 -0.00001 2.14217 A41 2.15596 0.00000 0.00001 0.00011 0.00012 2.15609 A42 1.92916 0.00000 0.00000 0.00007 0.00007 1.92923 A43 2.11098 -0.00000 -0.00003 -0.00003 -0.00006 2.11092 A44 2.24270 -0.00000 0.00003 -0.00005 -0.00002 2.24268 A45 1.99027 0.00000 0.00001 -0.00012 -0.00011 1.99016 A46 2.08532 0.00000 -0.00013 0.00007 -0.00006 2.08526 A47 2.20753 -0.00000 0.00011 0.00006 0.00017 2.20770 A48 2.11674 -0.00000 0.00003 -0.00008 -0.00004 2.11669 A49 2.09139 0.00000 0.00001 0.00001 0.00002 2.09141 A50 2.07506 0.00000 -0.00004 0.00006 0.00002 2.07508 A51 2.10858 0.00000 -0.00004 0.00012 0.00008 2.10866 A52 2.09496 -0.00000 0.00012 -0.00009 0.00003 2.09499 A53 2.07947 -0.00000 -0.00009 -0.00002 -0.00011 2.07935 A54 2.09217 0.00000 -0.00006 0.00004 -0.00002 2.09215 A55 2.10305 0.00000 -0.00000 0.00012 0.00012 2.10317 A56 2.08793 -0.00000 0.00006 -0.00016 -0.00010 2.08783 A57 2.09470 0.00000 0.00002 -0.00001 0.00001 2.09471 A58 2.09838 0.00000 -0.00006 0.00009 0.00003 2.09841 A59 2.09010 -0.00000 0.00004 -0.00008 -0.00004 2.09006 A60 2.09331 -0.00000 0.00001 -0.00008 -0.00007 2.09325 A61 2.08816 0.00000 -0.00009 0.00002 -0.00007 2.08809 A62 2.10171 0.00000 0.00009 0.00005 0.00014 2.10185 A63 2.10709 0.00000 0.00010 -0.00007 0.00003 2.10712 A64 2.07833 0.00000 -0.00007 0.00010 0.00003 2.07836 A65 2.09773 -0.00000 -0.00003 -0.00003 -0.00006 2.09768 A66 2.10061 -0.00000 0.00001 0.00002 0.00003 2.10064 A67 2.13658 0.00000 -0.00001 -0.00020 -0.00022 2.13636 A68 2.04599 0.00000 0.00000 0.00019 0.00019 2.04618 A69 2.09020 -0.00000 0.00001 -0.00003 -0.00001 2.09018 A70 2.08740 0.00000 -0.00004 0.00011 0.00007 2.08748 A71 2.10554 0.00000 0.00002 -0.00008 -0.00006 2.10548 A72 2.07184 -0.00000 -0.00002 0.00004 0.00002 2.07186 A73 2.07432 0.00000 0.00006 -0.00009 -0.00003 2.07429 A74 2.13702 -0.00000 -0.00004 0.00005 0.00001 2.13703 A75 2.06503 -0.00000 0.00001 -0.00003 -0.00002 2.06501 A76 2.09480 0.00000 -0.00008 0.00010 0.00003 2.09482 A77 2.12333 -0.00000 0.00007 -0.00007 -0.00000 2.12332 A78 2.07739 -0.00000 0.00001 -0.00004 -0.00003 2.07737 A79 2.12432 0.00000 0.00003 0.00000 0.00003 2.12435 A80 2.08146 -0.00000 -0.00004 0.00004 -0.00000 2.08146 A81 2.07658 0.00000 -0.00009 0.00011 0.00002 2.07660 A82 2.05561 0.00000 0.00009 0.00003 0.00012 2.05573 A83 2.15072 -0.00000 -0.00000 -0.00014 -0.00014 2.15057 A84 3.14443 -0.00000 -0.00007 0.00037 0.00030 3.14473 A85 3.14252 -0.00000 -0.00003 -0.00005 -0.00008 3.14244 D1 -0.00066 0.00000 0.00030 0.00006 0.00035 -0.00031 D2 3.13546 0.00000 -0.00040 0.00035 -0.00005 3.13541 D3 0.00630 -0.00000 -0.00006 -0.00023 -0.00030 0.00600 D4 -3.10942 -0.00000 0.00016 -0.00010 0.00005 -3.10937 D5 1.14838 0.00000 0.00071 -0.00056 0.00015 1.14854 D6 -0.95343 0.00000 0.00077 -0.00047 0.00030 -0.95313 D7 -3.03073 0.00000 0.00053 0.00015 0.00068 -3.03005 D8 0.00644 0.00000 0.00017 -0.00024 -0.00007 0.00637 D9 3.07641 0.00000 -0.00011 0.00011 0.00001 3.07642 D10 -0.00875 0.00000 -0.00017 0.00020 0.00003 -0.00871 D11 -3.14111 0.00000 -0.00013 0.00014 0.00001 -3.14110 D12 -3.07212 0.00000 0.00015 -0.00019 -0.00004 -3.07216 D13 0.07870 0.00000 0.00019 -0.00025 -0.00006 0.07864 D14 -1.41117 0.00000 -0.00051 -0.00099 -0.00150 -1.41268 D15 2.73443 0.00000 -0.00086 -0.00117 -0.00203 2.73240 D16 0.68386 -0.00000 -0.00094 -0.00125 -0.00218 0.68167 D17 1.64412 0.00000 -0.00086 -0.00055 -0.00141 1.64271 D18 -0.49346 0.00000 -0.00121 -0.00074 -0.00194 -0.49540 D19 -2.54404 -0.00000 -0.00128 -0.00081 -0.00209 -2.54613 D20 -0.00234 -0.00000 -0.00013 0.00022 0.00009 -0.00224 D21 3.13087 0.00000 0.00016 -0.00055 -0.00039 3.13048 D22 -0.00266 0.00000 0.00003 -0.00011 -0.00008 -0.00274 D23 -3.13572 0.00000 -0.00026 0.00067 0.00042 -3.13531 D24 0.00669 -0.00000 0.00008 -0.00006 0.00002 0.00671 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-0.00020 -0.00183 -0.00203 -1.10160 D62 0.99990 -0.00000 -0.00020 -0.00181 -0.00201 0.99789 D63 2.30266 0.00000 0.00051 0.00062 0.00113 2.30380 D64 -0.84494 0.00000 -0.00025 0.00094 0.00069 -0.84425 D65 -1.84254 0.00000 0.00049 0.00087 0.00136 -1.84118 D66 1.29304 0.00000 -0.00028 0.00119 0.00092 1.29396 D67 0.25030 0.00000 0.00054 0.00096 0.00149 0.25179 D68 -2.89730 -0.00000 -0.00023 0.00128 0.00105 -2.89625 D69 -0.01063 0.00000 -0.00017 0.00036 0.00020 -0.01043 D70 -3.14017 0.00000 0.00018 0.00033 0.00051 -3.13965 D71 3.10261 0.00000 -0.00041 0.00022 -0.00018 3.10242 D72 -0.02693 -0.00000 -0.00006 0.00019 0.00013 -0.02679 D73 2.88016 -0.00000 0.00009 0.00074 0.00083 2.88099 D74 -0.26204 -0.00000 0.00024 0.00046 0.00070 -0.26134 D75 -0.27408 0.00000 -0.00027 0.00077 0.00049 -0.27359 D76 2.86690 0.00000 -0.00012 0.00049 0.00036 2.86727 D77 3.13005 0.00000 0.00007 -0.00023 -0.00016 3.12989 D78 -0.03217 0.00000 -0.00026 0.00010 -0.00015 -0.03232 D79 -0.01094 0.00000 -0.00008 0.00005 -0.00003 -0.01098 D80 3.11003 0.00000 -0.00040 0.00038 -0.00003 3.11000 D81 -3.13320 0.00000 0.00003 0.00004 0.00007 -3.13313 D82 0.00074 -0.00000 -0.00010 0.00045 0.00035 0.00109 D83 0.00780 0.00000 0.00018 -0.00024 -0.00006 0.00774 D84 -3.14145 -0.00000 0.00005 0.00018 0.00023 -3.14122 D85 0.00616 -0.00000 -0.00003 0.00006 0.00002 0.00618 D86 3.13793 0.00000 -0.00023 0.00028 0.00005 3.13798 D87 -3.11499 -0.00000 0.00028 -0.00027 0.00001 -3.11498 D88 0.01678 -0.00000 0.00009 -0.00005 0.00004 0.01682 D89 3.14088 -0.00000 0.00000 -0.00008 -0.00008 3.14079 D90 0.00188 -0.00000 0.00005 0.00003 0.00008 0.00196 D91 0.00901 -0.00000 0.00019 -0.00030 -0.00011 0.00891 D92 -3.12998 -0.00000 0.00024 -0.00019 0.00005 -3.12993 D93 3.13922 0.00000 0.00010 -0.00010 -0.00001 3.13921 D94 0.00002 0.00000 0.00008 -0.00015 -0.00007 -0.00004 D95 -0.00498 0.00000 0.00005 -0.00021 -0.00017 -0.00515 D96 3.13901 0.00000 0.00003 -0.00026 -0.00022 3.13878 D97 0.00008 -0.00000 -0.00016 0.00032 0.00016 0.00024 D98 -3.13378 -0.00000 -0.00003 -0.00010 -0.00013 -3.13391 D99 3.13925 0.00000 -0.00015 0.00036 0.00022 3.13947 D100 0.00540 0.00000 -0.00001 -0.00006 -0.00007 0.00532 D101 3.13457 -0.00000 -0.00002 -0.00006 -0.00008 3.13449 D102 -0.01706 -0.00000 -0.00001 -0.00012 -0.00013 -0.01718 D103 -0.00497 0.00000 0.00005 0.00024 0.00029 -0.00468 D104 3.12659 0.00000 0.00006 0.00018 0.00024 3.12683 D105 0.03256 0.00000 0.00029 -0.00009 0.00020 0.03276 D106 -3.13462 -0.00000 0.00001 0.00005 0.00005 -3.13456 D107 -3.11113 0.00000 0.00022 -0.00039 -0.00018 -3.11131 D108 0.00488 -0.00000 -0.00007 -0.00026 -0.00032 0.00455 D109 -3.13946 -0.00000 -0.00001 -0.00013 -0.00014 -3.13960 D110 -0.00048 0.00000 0.00004 -0.00016 -0.00012 -0.00059 D111 0.01227 -0.00000 -0.00003 -0.00007 -0.00009 0.01217 D112 -3.13193 0.00000 0.00003 -0.00010 -0.00007 -3.13200 D113 -3.13798 0.00000 -0.00005 0.00003 -0.00002 -3.13800 D114 -0.00493 0.00000 0.00009 -0.00008 0.00000 -0.00493 D115 0.00622 -0.00000 -0.00011 0.00006 -0.00004 0.00618 D116 3.13927 -0.00000 0.00003 -0.00005 -0.00002 3.13924 D117 -0.00627 0.00000 0.00008 -0.00006 0.00002 -0.00625 D118 3.12994 -0.00000 0.00010 0.00001 0.00012 3.13006 D119 -3.13917 0.00000 -0.00006 0.00005 -0.00000 -3.13917 D120 -0.00296 -0.00000 -0.00004 0.00013 0.00009 -0.00286 D121 3.11710 -0.00000 -0.00028 0.00031 0.00002 3.11713 D122 0.00080 0.00000 -0.00000 0.00017 0.00017 0.00097 D123 -0.01924 -0.00000 -0.00030 0.00023 -0.00007 -0.01931 D124 -3.13554 0.00000 -0.00002 0.00010 0.00008 -3.13546 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.004631 0.000006 NO RMS Displacement 0.001194 0.000004 NO Predicted change in Energy=-4.908961D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905093 8.063504 6.675418 2 9 0 -1.751186 11.004667 3.036487 3 9 0 2.295037 9.256696 -0.100711 4 8 0 1.182795 8.323322 4.443945 5 7 0 1.089099 11.261984 5.002172 6 7 0 2.345217 11.048298 5.441704 7 7 0 2.230490 12.966034 4.247044 8 7 0 -0.468989 7.321865 6.505202 9 7 0 3.560374 4.031030 12.060364 10 6 0 2.985818 12.096644 4.963965 11 6 0 1.043768 12.403009 4.289334 12 6 0 0.041706 10.303419 5.229584 13 6 0 0.061262 9.131822 4.219446 14 6 0 -1.251004 8.299976 4.378632 15 6 0 -1.236734 7.072085 3.467684 16 6 0 -1.416480 7.872913 5.805898 17 6 0 -2.172815 7.350571 8.050962 18 6 0 -0.872541 7.022722 7.786205 19 6 0 2.812971 4.542101 11.337490 20 6 0 0.073942 6.393853 8.712355 21 6 0 -0.174940 6.352217 10.086935 22 6 0 0.716785 5.745150 10.949385 23 6 0 1.888132 5.169860 10.448281 24 6 0 2.150807 5.214717 9.077078 25 6 0 1.250095 5.821367 8.221640 26 6 0 0.169367 9.642098 2.794994 27 6 0 1.206670 9.216094 1.972696 28 6 0 1.288511 9.682615 0.673727 29 6 0 0.368873 10.569233 0.144718 30 6 0 -0.666814 11.006616 0.957997 31 6 0 -0.744409 10.537880 2.253601 32 1 0 4.036969 12.243894 5.146224 33 1 0 0.134442 12.768921 3.841783 34 1 0 1.064829 7.915017 5.314773 35 1 0 -2.087270 8.946378 4.110154 36 1 0 -2.732847 7.191022 8.955707 37 1 0 -1.065042 6.815220 10.490030 38 1 0 0.520922 5.718816 12.011517 39 1 0 3.057938 4.771801 8.692073 40 1 0 1.445633 5.852131 7.160024 41 1 0 1.945087 8.531718 2.358151 42 1 0 0.471570 10.910046 -0.874582 43 1 0 -1.409259 11.706860 0.604639 44 1 0 -0.910647 10.826098 5.184059 45 1 0 0.175519 9.900986 6.231267 46 1 0 -0.369423 6.456677 3.697022 47 1 0 -2.138307 6.478334 3.609286 48 1 0 -1.180188 7.374730 2.423599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819104 0.000000 3 F 8.624441 5.410113 0.000000 4 O 4.664526 4.216490 4.770971 0.000000 5 N 5.383642 3.463719 5.613811 2.992680 0.000000 6 N 6.164154 4.750525 5.825008 3.126059 1.347844 7 N 7.503733 4.600669 5.715446 4.763529 2.185584 8 N 2.552176 5.219104 7.417647 2.824904 4.495696 9 N 9.330635 12.580725 13.296631 9.060159 10.402499 10 C 7.341534 5.229416 5.847514 4.214175 2.072597 11 C 6.333893 3.367010 5.544137 4.084982 1.346154 12 C 3.973824 2.918200 5.880916 2.416629 1.437914 13 C 3.996544 2.862150 4.865090 1.400682 2.491325 14 C 2.840274 3.060538 5.792601 2.434787 3.826014 15 C 3.749119 3.989460 5.475342 2.893579 5.031840 16 C 1.734462 4.193990 7.111838 2.968840 4.290654 17 C 1.713658 6.218935 9.489193 5.021646 5.935854 18 C 2.539358 6.260010 8.787925 4.133602 5.437851 19 C 8.175050 11.467473 12.382573 8.029699 9.394936 20 C 3.976367 7.536987 9.528865 4.813702 6.204410 21 C 4.692620 8.592942 10.877725 6.129603 7.180420 22 C 6.062966 9.816688 11.701558 7.013194 8.120556 23 C 6.751494 10.110603 11.320293 6.818641 8.210514 24 C 6.280579 9.232433 10.029467 5.662720 7.368957 25 C 4.968256 7.922127 9.063934 4.531587 6.323860 26 C 5.196341 2.367158 3.612770 2.342060 2.888178 27 C 6.352217 3.616567 2.342051 2.627677 3.657488 28 C 7.498542 4.070653 1.339498 4.009165 4.611898 29 C 7.723184 3.612004 2.343735 4.918327 4.959182 30 C 6.808869 2.344351 3.599395 4.772102 4.416310 31 C 5.508499 1.358087 4.052461 3.662784 3.382414 32 H 8.246594 6.284060 6.283948 4.900040 3.110439 33 H 6.277675 2.704938 5.705011 4.607059 2.128081 34 H 4.199248 4.760931 5.713228 0.969004 3.361622 35 H 2.833528 2.345691 6.085416 3.345585 4.030763 36 H 2.447573 7.109481 10.562450 6.080325 6.841817 37 H 4.415345 8.577737 11.376060 6.624371 7.384486 38 H 6.760850 10.660856 12.742454 8.030546 8.954354 39 H 7.103516 9.693397 9.899967 5.846029 7.721022 40 H 4.904471 7.332928 8.064169 3.681434 5.835234 41 H 6.510166 4.498672 2.587288 2.230483 3.895885 42 H 8.746837 4.499562 2.580208 5.956821 5.919581 43 H 7.236430 2.554187 4.496958 5.736492 5.077204 44 H 3.719394 2.313106 6.377164 3.345766 2.054766 45 H 3.614385 3.890620 6.708309 2.588078 2.048810 46 H 4.228754 4.798936 5.418693 2.540008 5.188611 47 H 3.535801 4.578826 6.413884 3.889776 5.936295 48 H 4.639792 3.725334 4.689470 3.250433 5.187432 6 7 8 9 10 6 N 0.000000 7 N 2.262319 0.000000 8 N 4.789268 6.651550 0.000000 9 N 9.722413 11.943654 7.610860 0.000000 10 C 1.318193 1.356590 6.091766 10.758397 0.000000 11 C 2.203853 1.314189 5.746002 11.696677 2.078592 12 C 2.430226 3.584087 3.282937 9.918843 3.457456 13 C 3.222305 4.405394 2.963409 9.987085 4.230544 14 C 4.649323 5.823248 2.467903 10.019095 5.719088 15 C 5.704156 6.882418 3.142982 10.300214 6.731641 16 C 4.936200 6.455254 1.300160 8.868341 6.158651 17 C 6.394844 8.086551 2.300700 7.743650 7.659390 18 C 5.661794 7.581386 1.375976 6.846123 6.971130 19 C 8.792592 11.026167 6.469109 1.158599 9.885485 20 C 6.125333 8.233059 2.455098 5.380270 7.419654 21 C 7.069832 9.145107 3.722297 4.820260 8.320675 22 C 7.817270 9.967640 4.862392 3.501212 9.017496 23 C 7.735035 9.967591 5.072970 2.586917 8.902975 24 C 6.876366 9.133373 4.232960 3.505423 8.060760 25 C 6.020643 8.234370 2.855329 4.824780 7.280403 26 C 3.703619 4.171957 4.422287 11.350335 4.319910 27 C 4.085007 4.503656 5.190332 11.583862 4.517813 28 C 5.071028 4.943355 6.532079 12.913454 5.207162 29 C 5.673932 5.102877 7.190491 13.961246 5.692673 30 C 5.401639 4.801200 6.662432 13.776446 5.529707 31 C 4.468816 4.326635 5.338044 12.531674 4.867280 32 H 2.092554 2.143217 6.810055 10.746330 1.076949 33 H 3.226115 2.143946 6.093304 12.475289 3.137132 34 H 3.387175 5.292597 2.030160 8.174112 4.615113 35 H 5.083113 5.900799 3.315740 10.920732 6.032362 36 H 7.281040 8.953044 3.338735 7.696043 8.526563 37 H 7.418518 9.363115 4.060890 5.622467 8.651029 38 H 8.654124 10.757873 5.819725 3.476964 9.819388 39 H 7.104033 9.358868 4.870775 3.485193 8.219325 40 H 5.546353 7.727165 2.500938 5.639314 6.796233 41 H 4.000198 4.828306 4.948690 10.816574 4.536748 42 H 6.589775 5.792403 8.259595 14.972455 6.466691 43 H 6.158490 5.300982 7.411405 14.657737 6.202609 44 H 3.273592 3.914596 3.770959 10.651129 4.104286 45 H 2.578240 4.189817 2.672508 8.938233 3.784805 46 H 5.612145 7.030918 2.940125 9.553667 6.683713 47 H 6.659153 7.847508 3.447389 10.482604 7.723809 48 H 5.918830 6.798556 4.143438 11.248133 6.790106 11 12 13 14 15 11 C 0.000000 12 C 2.509278 0.000000 13 C 3.416265 1.547062 0.000000 14 C 4.702004 2.531601 1.561842 0.000000 15 C 5.856155 3.896180 2.548030 1.528969 0.000000 16 C 5.373506 2.892370 2.507071 1.498951 2.478080 17 C 7.072721 4.645814 4.779589 3.903474 4.686175 18 C 6.696853 4.258536 4.247594 3.658710 4.334131 19 C 10.705160 8.841900 8.905279 8.891750 9.205149 20 C 7.524203 5.235975 5.261451 4.916293 5.448343 21 C 8.468147 6.265204 6.496878 6.126695 6.742410 22 C 9.422860 7.345044 7.562496 7.319435 7.845562 23 C 9.537506 7.549669 7.604800 7.516145 7.881115 24 C 8.707444 6.719107 6.580768 6.570124 6.811060 25 C 7.669655 5.522806 5.328226 5.212265 5.508966 26 C 3.258874 2.526039 1.516949 2.515285 3.005762 27 C 3.943321 3.625843 2.523282 3.559208 3.577987 28 C 4.531342 4.764006 3.792313 4.699697 4.582350 29 C 4.582146 5.102309 4.331764 5.069473 5.084301 30 C 3.996725 4.386678 3.831709 4.400900 4.701476 31 C 3.289452 3.086977 2.547676 3.127397 3.705147 32 H 3.117504 4.442355 5.133240 6.641261 7.574764 33 H 1.077528 2.830776 3.657386 4.709473 5.871458 34 H 4.603699 2.599712 1.920287 2.527377 3.069114 35 H 4.667313 2.761743 2.159288 1.090531 2.156190 36 H 7.950011 5.591883 5.831460 4.937131 5.689543 37 H 8.609245 6.408176 6.779044 6.291921 7.029140 38 H 10.226628 8.200173 8.519171 8.250032 8.827104 39 H 9.037496 7.189247 6.927788 7.044201 7.143511 40 H 7.163544 5.050898 4.617343 4.582569 4.724061 41 H 4.419134 3.873876 2.715390 3.788278 3.672271 42 H 5.405773 6.149278 5.411059 6.113590 6.041815 43 H 4.480954 5.046292 4.675476 5.086740 5.450498 44 H 2.665880 1.087310 2.178452 2.673172 4.140639 45 H 3.284064 1.087762 2.156871 2.833806 4.199349 46 H 6.140588 4.161154 2.759496 2.153956 1.087911 47 H 6.759426 4.691386 3.500200 2.167390 1.088772 48 H 5.806079 4.236012 2.802435 2.164082 1.088534 16 17 18 19 20 16 C 0.000000 17 C 2.425942 0.000000 18 C 2.222680 1.366855 0.000000 19 C 7.718878 6.599003 5.687540 0.000000 20 C 3.585591 2.529954 1.465968 4.221682 0.000000 21 C 4.709693 3.022152 2.495913 3.710528 1.397550 22 C 5.961011 4.396365 3.763490 2.447846 2.416271 23 C 6.307033 5.195569 4.259233 1.428321 2.793364 24 C 5.521970 4.930365 3.751782 2.449559 2.415937 25 C 4.141892 3.752854 2.477588 3.713169 1.397097 26 C 3.835424 6.193716 5.732268 10.294312 6.750953 27 C 4.835131 7.200446 6.552167 10.588947 7.393993 28 C 6.077103 8.476014 7.895095 11.935859 8.769874 29 C 6.519707 8.906663 8.515348 12.945195 9.535470 30 C 5.821017 8.120644 7.908107 12.713486 9.052976 31 C 4.491386 6.768211 6.556101 11.450824 7.717394 32 H 7.020025 8.422798 7.637632 9.957287 7.914913 33 H 5.498546 7.238725 7.042108 11.447301 8.022944 34 H 2.529796 4.276409 3.264593 7.120793 3.852189 35 H 2.116090 4.252516 4.323120 9.779796 5.689155 36 H 3.481249 1.075944 2.203815 6.591341 2.927928 37 H 4.814906 2.731816 2.718600 4.574302 2.152896 38 H 6.848603 5.060122 4.636289 2.663167 3.397048 39 H 6.161762 5.867015 4.619082 2.666647 3.396425 40 H 3.756183 4.016499 2.671389 4.586613 2.141199 41 H 4.860156 7.124628 6.299195 9.864015 6.960428 42 H 7.577449 9.966342 9.587865 13.970239 10.604880 43 H 6.461602 8.660715 8.590931 13.577742 9.806272 44 H 3.060042 4.678834 4.608501 9.550846 5.750051 45 H 2.613136 3.915428 3.435210 7.857946 4.297220 46 H 2.747619 4.796672 4.158720 8.495292 5.035284 47 H 2.700183 4.526641 4.398315 9.380261 5.562598 48 H 3.426948 5.714290 5.382945 10.169885 6.487173 21 22 23 24 25 21 C 0.000000 22 C 1.381131 0.000000 23 C 2.405162 1.397898 0.000000 24 C 2.778995 2.417295 1.396857 0.000000 25 C 2.406627 2.780436 2.406135 1.382418 0.000000 26 C 8.007139 9.054279 9.029279 7.936775 6.724169 27 C 8.715016 9.636825 9.416578 8.208207 7.111635 28 C 10.091666 11.019059 10.782691 9.556254 8.478308 29 C 10.813261 11.837806 11.731359 10.565660 9.410390 30 C 10.258795 11.376520 11.430702 10.363617 9.128080 31 C 8.899730 10.036036 10.143899 9.125688 7.863907 32 H 8.767135 9.323839 9.097871 8.271551 7.646810 33 H 8.959449 10.009520 10.220908 9.409572 8.288325 34 H 5.172321 6.048001 5.879339 4.756670 3.587139 35 H 6.790331 8.055164 8.380798 7.520434 6.148823 36 H 2.919959 4.238544 5.259879 5.269781 4.275353 37 H 1.081267 2.128605 3.380856 3.860016 3.390162 38 H 2.142297 1.080360 2.148097 3.394344 3.860748 39 H 3.859386 3.394683 2.147363 1.080413 2.142707 40 H 3.382773 3.860301 3.387320 2.139781 1.079912 41 H 8.305350 9.114987 8.761023 7.495918 6.496885 42 H 11.888929 12.905134 12.773551 11.588449 10.451890 43 H 10.959455 12.127482 12.267943 11.251853 9.986485 44 H 6.677954 7.855161 8.218164 7.484363 6.240436 45 H 5.251929 6.310672 6.565044 5.827652 4.664718 46 H 6.393725 7.367692 7.234083 6.069516 4.847538 47 H 6.769834 7.909878 8.043393 7.063284 5.760788 48 H 7.796331 8.884991 8.869699 7.747901 6.475839 26 27 28 29 30 26 C 0.000000 27 C 1.390558 0.000000 28 C 2.398729 1.382628 0.000000 29 C 2.814843 2.423714 1.382634 0.000000 30 C 2.436322 2.783079 2.378463 1.387579 0.000000 31 C 1.389431 2.373338 2.712977 2.384903 1.379972 32 H 5.220725 5.220100 5.841010 6.424522 6.418542 33 H 3.297576 4.155207 4.570967 4.308349 3.473320 34 H 3.183386 3.589206 4.971292 5.853091 5.615876 35 H 2.702977 3.935926 4.873087 4.938722 4.024719 36 H 7.237750 8.269412 9.537849 9.933102 9.098935 37 H 8.290271 9.136184 10.493855 11.098388 10.420463 38 H 10.022975 10.652659 12.035214 12.820709 12.310639 39 H 8.175523 8.266133 9.567698 10.672327 10.609554 40 H 5.919983 6.187223 7.534544 8.522029 8.336443 41 H 2.139382 1.078057 2.143115 3.396352 3.861034 42 H 3.894201 3.393646 2.138045 1.079664 2.159535 43 H 3.398964 3.862458 3.373471 2.160434 1.080013 44 H 2.876789 4.169892 5.146547 5.205584 4.236937 45 H 3.446017 4.434837 5.672098 6.126175 5.453377 46 H 3.354230 3.615488 4.721837 5.484256 5.319084 47 H 3.999730 4.621972 5.534258 5.918161 5.449767 48 H 2.664619 3.048119 3.805636 4.218736 3.949955 31 32 33 34 35 31 C 0.000000 32 H 5.842887 0.000000 33 H 2.876152 4.148124 0.000000 34 H 4.418543 5.253685 5.157102 0.000000 35 H 2.789793 7.032308 4.429432 3.528532 0.000000 36 H 7.750715 9.266828 8.092375 5.310642 5.193981 37 H 9.044323 9.168276 9.004694 5.703437 6.803647 38 H 10.956339 10.103043 10.798051 7.068629 8.924761 39 H 9.442427 8.328489 9.799289 5.025778 8.055697 40 H 7.129202 7.185057 7.782797 2.793826 5.599775 41 H 3.356934 5.092109 4.840815 3.145916 4.416035 42 H 3.376779 7.123294 5.080666 6.901468 5.937276 43 H 2.127819 7.111666 3.740333 6.533341 4.513157 44 H 2.949286 5.146890 2.582339 3.520509 2.463953 45 H 4.132037 4.645141 3.733145 2.361125 3.245091 46 H 4.345146 7.416762 6.333977 2.607863 3.052915 47 H 4.501194 8.587077 6.692602 3.902925 2.518872 48 H 3.197549 7.638074 5.730340 3.700121 2.477366 36 37 38 39 40 36 H 0.000000 37 H 2.297161 0.000000 38 H 4.700253 2.456075 0.000000 39 H 6.281348 4.940362 4.283923 0.000000 40 H 4.740971 4.280184 4.940632 2.472613 0.000000 41 H 8.198066 8.839384 10.155202 7.449428 5.521560 42 H 10.987904 12.177159 13.892546 11.657111 9.543909 43 H 9.585667 11.034835 13.026861 11.552380 9.241284 44 H 5.546128 6.653143 8.645687 8.044274 5.847807 45 H 4.819240 5.403518 7.142908 6.377496 4.343848 46 H 5.811954 6.837938 8.394520 6.287777 3.956297 47 H 5.426382 6.972090 8.845668 7.466454 5.083749 48 H 6.716617 8.086633 9.877449 8.001920 5.625564 41 42 43 44 45 41 H 0.000000 42 H 4.275308 0.000000 43 H 4.940442 2.522009 0.000000 44 H 4.626570 6.214877 4.689929 0.000000 45 H 4.472952 7.183240 6.118140 1.769811 0.000000 46 H 3.384572 6.437339 6.181303 4.647154 4.310757 47 H 4.738758 6.823240 6.074281 4.784361 4.893171 48 H 3.333204 5.109282 4.704087 4.427724 4.766367 46 47 48 46 H 0.000000 47 H 1.771191 0.000000 48 H 1.766853 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395010 0.0704305 0.0655752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3084865776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2686834635 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000847 -0.000441 0.000505 Rot= 1.000000 0.000014 -0.000011 0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872133 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000054573 0.000041242 0.000030067 2 9 -0.000055579 0.000030114 0.000021512 3 9 -0.000017874 0.000007032 0.000014939 4 8 -0.000010183 0.000074503 -0.000097465 5 7 -0.000034009 0.000010894 0.000005284 6 7 0.000038467 -0.000030989 0.000009936 7 7 -0.000012232 -0.000097523 0.000049597 8 7 0.000025438 0.000034859 -0.000034256 9 7 0.000059620 -0.000025313 0.000050037 10 6 -0.000036466 0.000138024 -0.000044819 11 6 0.000113848 0.000030152 0.000009631 12 6 0.000062969 -0.000053784 0.000009767 13 6 -0.000087203 -0.000097789 -0.000024342 14 6 0.000025533 0.000062631 -0.000005469 15 6 0.000006052 0.000011812 0.000012562 16 6 0.000073422 -0.000077889 0.000011910 17 6 -0.000099556 0.000002356 0.000003284 18 6 0.000073578 -0.000003729 -0.000131243 19 6 -0.000161430 0.000077236 -0.000136730 20 6 0.000019406 -0.000012898 -0.000011087 21 6 -0.000022506 0.000007452 0.000029610 22 6 0.000100405 -0.000061551 0.000012234 23 6 0.000062062 -0.000009058 -0.000003450 24 6 -0.000017080 -0.000009773 0.000115222 25 6 0.000032899 0.000005883 0.000005318 26 6 -0.000050461 0.000003384 0.000122790 27 6 0.000033764 -0.000018876 0.000026607 28 6 0.000014063 0.000049717 -0.000138423 29 6 -0.000032286 0.000018923 0.000015919 30 6 0.000015353 -0.000009695 -0.000030039 31 6 0.000056409 0.000004464 -0.000090249 32 1 -0.000014708 -0.000019402 -0.000009609 33 1 -0.000016319 0.000030017 -0.000001744 34 1 -0.000021365 -0.000036299 0.000102941 35 1 0.000004042 -0.000030510 0.000014077 36 1 -0.000023834 -0.000001612 0.000032162 37 1 -0.000029904 0.000010590 0.000003268 38 1 -0.000009266 0.000005046 -0.000006601 39 1 -0.000016815 0.000004674 -0.000004344 40 1 -0.000006968 -0.000007238 -0.000007563 41 1 0.000039760 -0.000032064 0.000030775 42 1 -0.000000246 -0.000006335 0.000022431 43 1 0.000015606 -0.000008285 0.000000322 44 1 -0.000032938 0.000016170 -0.000017883 45 1 -0.000018887 0.000011937 0.000030775 46 1 0.000016597 -0.000023873 0.000000428 47 1 -0.000013583 -0.000002914 0.000003405 48 1 0.000006978 -0.000011710 -0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161430 RMS 0.000047912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141852 RMS 0.000028511 Search for a local minimum. Step number 229 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 DE= 4.63D-07 DEPred=-4.91D-09 R=-9.43D+01 Trust test=-9.43D+01 RLast= 8.70D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00143 0.00218 0.00266 0.00368 0.00571 Eigenvalues --- 0.00681 0.00739 0.00886 0.01241 0.01469 Eigenvalues --- 0.01549 0.01601 0.01808 0.01893 0.01939 Eigenvalues --- 0.01988 0.02037 0.02117 0.02133 0.02146 Eigenvalues --- 0.02160 0.02188 0.02230 0.02261 0.02277 Eigenvalues --- 0.02315 0.02376 0.02469 0.02541 0.02792 Eigenvalues --- 0.02987 0.03522 0.03870 0.04296 0.04428 Eigenvalues --- 0.04499 0.04787 0.05055 0.05141 0.05437 Eigenvalues --- 0.05510 0.05601 0.05881 0.06045 0.06512 Eigenvalues --- 0.08013 0.08174 0.08587 0.08762 0.11276 Eigenvalues --- 0.12057 0.12866 0.13307 0.13621 0.13824 Eigenvalues --- 0.14122 0.14311 0.14731 0.15096 0.15201 Eigenvalues --- 0.15504 0.15721 0.15889 0.16131 0.16484 Eigenvalues --- 0.17928 0.18306 0.18761 0.19010 0.19292 Eigenvalues --- 0.20274 0.20934 0.21309 0.21796 0.21851 Eigenvalues --- 0.22306 0.22732 0.22970 0.23523 0.23723 Eigenvalues --- 0.24666 0.24862 0.25485 0.26324 0.26818 Eigenvalues --- 0.28889 0.29211 0.30121 0.30589 0.30775 Eigenvalues --- 0.32325 0.33375 0.34403 0.34859 0.35976 Eigenvalues --- 0.36548 0.37297 0.37849 0.39507 0.40580 Eigenvalues --- 0.41048 0.41861 0.42673 0.43272 0.43602 Eigenvalues --- 0.44278 0.45777 0.45954 0.46504 0.46914 Eigenvalues --- 0.47158 0.47489 0.47760 0.48369 0.49008 Eigenvalues --- 0.49208 0.49688 0.50519 0.50947 0.51320 Eigenvalues --- 0.52081 0.52991 0.53757 0.55059 0.55594 Eigenvalues --- 0.56573 0.58265 0.59647 0.60467 0.61265 Eigenvalues --- 0.62095 0.63335 0.63581 0.64257 0.67082 Eigenvalues --- 0.71000 0.74576 1.36656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-9.27485799D-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 EnCoef did 20 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.24754 0.00241 0.25022 0.05494 0.19841 En-DIIS coefs: 0.24649 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00117248 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27766 0.00007 0.00016 0.00007 0.00022 3.27788 R2 3.23834 -0.00001 -0.00003 0.00003 0.00000 3.23835 R3 2.56641 0.00006 0.00015 0.00004 0.00019 2.56660 R4 2.53128 -0.00002 -0.00005 -0.00002 -0.00007 2.53121 R5 2.64690 -0.00005 -0.00005 -0.00003 -0.00008 2.64683 R6 1.83115 0.00011 0.00023 -0.00001 0.00022 1.83137 R7 2.54706 0.00004 0.00006 0.00005 0.00012 2.54717 R8 2.54386 0.00003 0.00002 0.00004 0.00006 2.54392 R9 2.71726 0.00007 0.00015 -0.00004 0.00012 2.71738 R10 2.49102 0.00004 0.00010 -0.00000 0.00010 2.49112 R11 2.56358 -0.00010 -0.00021 -0.00004 -0.00026 2.56333 R12 2.48346 -0.00007 -0.00005 -0.00009 -0.00014 2.48332 R13 2.45695 -0.00004 -0.00000 -0.00007 -0.00008 2.45687 R14 2.60022 -0.00002 -0.00008 -0.00000 -0.00008 2.60013 R15 2.18943 0.00008 0.00005 0.00001 0.00007 2.18950 R16 2.03514 -0.00002 -0.00006 0.00002 -0.00004 2.03510 R17 2.03623 0.00002 0.00006 0.00004 0.00010 2.03633 R18 2.92352 0.00004 0.00007 0.00007 0.00013 2.92365 R19 2.05472 0.00004 0.00005 0.00007 0.00012 2.05484 R20 2.05557 0.00002 0.00004 0.00003 0.00007 2.05564 R21 2.95145 -0.00005 -0.00024 -0.00007 -0.00031 2.95115 R22 2.86662 0.00002 0.00001 -0.00001 -0.00000 2.86661 R23 2.88933 0.00001 0.00006 -0.00001 0.00005 2.88938 R24 2.83261 -0.00003 -0.00004 0.00001 -0.00003 2.83258 R25 2.06080 -0.00002 -0.00004 -0.00003 -0.00006 2.06074 R26 2.05585 0.00003 0.00004 0.00001 0.00005 2.05591 R27 2.05748 0.00001 0.00005 -0.00000 0.00004 2.05753 R28 2.05703 -0.00000 -0.00001 0.00002 0.00001 2.05704 R29 2.58298 0.00012 0.00015 0.00009 0.00024 2.58322 R30 2.03324 0.00004 0.00003 0.00006 0.00010 2.03334 R31 2.77028 0.00005 0.00009 0.00004 0.00012 2.77040 R32 2.69914 -0.00014 -0.00025 -0.00010 -0.00035 2.69879 R33 2.64099 0.00005 0.00008 0.00004 0.00012 2.64111 R34 2.64013 0.00000 0.00001 0.00000 0.00001 2.64014 R35 2.60996 0.00004 0.00010 -0.00000 0.00010 2.61006 R36 2.04330 0.00003 0.00005 0.00002 0.00007 2.04337 R37 2.64164 -0.00006 -0.00007 -0.00005 -0.00011 2.64153 R38 2.04159 -0.00000 -0.00001 0.00000 -0.00001 2.04157 R39 2.63968 -0.00010 -0.00016 -0.00006 -0.00022 2.63946 R40 2.61239 -0.00001 -0.00003 0.00002 -0.00001 2.61238 R41 2.04168 -0.00001 -0.00004 0.00001 -0.00003 2.04165 R42 2.04074 0.00001 -0.00000 0.00003 0.00002 2.04076 R43 2.62777 0.00009 0.00016 0.00004 0.00021 2.62798 R44 2.62564 0.00006 0.00005 0.00005 0.00009 2.62574 R45 2.61279 0.00012 0.00019 0.00007 0.00026 2.61305 R46 2.03723 0.00006 0.00011 0.00004 0.00015 2.03738 R47 2.61280 -0.00002 -0.00004 0.00000 -0.00004 2.61276 R48 2.62214 -0.00005 -0.00013 0.00002 -0.00012 2.62203 R49 2.04027 -0.00002 -0.00007 0.00002 -0.00006 2.04021 R50 2.60777 0.00001 -0.00003 0.00000 -0.00003 2.60774 R51 2.04093 -0.00002 -0.00005 0.00001 -0.00004 2.04088 A1 1.56074 -0.00002 -0.00006 -0.00000 -0.00006 1.56068 A2 1.86480 -0.00002 -0.00005 -0.00000 -0.00005 1.86474 A3 1.91606 -0.00005 -0.00010 0.00000 -0.00010 1.91596 A4 2.11950 0.00000 0.00013 0.00004 0.00017 2.11967 A5 2.24500 0.00005 -0.00004 -0.00004 -0.00008 2.24492 A6 1.78097 -0.00001 0.00002 -0.00007 -0.00005 1.78092 A7 1.78361 0.00003 0.00007 0.00000 0.00007 1.78368 A8 1.95967 -0.00004 -0.00009 -0.00001 -0.00011 1.95957 A9 2.01598 0.00001 -0.00002 0.00006 0.00003 2.01601 A10 2.11968 -0.00002 -0.00013 -0.00004 -0.00017 2.11951 A11 2.14749 0.00001 0.00015 -0.00002 0.00014 2.14763 A12 1.92812 0.00002 0.00004 0.00000 0.00004 1.92816 A13 2.13672 0.00001 -0.00002 0.00003 0.00001 2.13674 A14 2.21830 -0.00003 -0.00002 -0.00003 -0.00006 2.21824 A15 1.97401 0.00004 -0.00003 0.00008 0.00004 1.97405 A16 1.88696 -0.00000 -0.00004 -0.00021 -0.00025 1.88671 A17 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0.00037 0.00031 0.00068 -3.07240 D43 -0.94730 0.00000 -0.00012 0.00032 0.00021 -0.94710 D44 1.11456 0.00001 0.00012 0.00028 0.00040 1.11497 D45 1.08552 0.00001 0.00043 0.00036 0.00079 1.08631 D46 -3.07189 -0.00002 -0.00006 0.00037 0.00031 -3.07157 D47 -1.01002 -0.00001 0.00018 0.00033 0.00051 -1.00951 D48 0.06458 0.00000 -0.00030 -0.00018 -0.00048 0.06410 D49 -3.07957 0.00000 -0.00021 0.00010 -0.00010 -3.07967 D50 2.15773 -0.00003 -0.00061 -0.00021 -0.00082 2.15690 D51 -0.98642 -0.00003 -0.00052 0.00007 -0.00045 -0.98687 D52 -2.02218 0.00001 -0.00031 -0.00024 -0.00055 -2.02273 D53 1.11686 0.00001 -0.00022 0.00005 -0.00017 1.11668 D54 1.00960 -0.00001 0.00098 0.00059 0.00156 1.01116 D55 3.10685 -0.00002 0.00093 0.00058 0.00151 3.10836 D56 -1.07684 -0.00002 0.00088 0.00060 0.00149 -1.07535 D57 -1.11743 0.00001 0.00128 0.00060 0.00188 -1.11555 D58 0.97982 0.00001 0.00124 0.00059 0.00182 0.98164 D59 3.07932 0.00001 0.00119 0.00061 0.00180 3.08112 D60 3.08433 0.00001 0.00136 0.00066 0.00202 3.08634 D61 -1.10160 0.00001 0.00131 0.00065 0.00196 -1.09964 D62 0.99789 0.00001 0.00127 0.00067 0.00194 0.99983 D63 2.30380 -0.00001 -0.00093 -0.00011 -0.00104 2.30276 D64 -0.84425 0.00000 -0.00069 0.00007 -0.00062 -0.84487 D65 -1.84118 -0.00000 -0.00118 -0.00009 -0.00127 -1.84245 D66 1.29396 0.00001 -0.00093 0.00009 -0.00085 1.29311 D67 0.25179 -0.00001 -0.00128 -0.00013 -0.00141 0.25038 D68 -2.89625 -0.00000 -0.00104 0.00004 -0.00099 -2.89724 D69 -0.01043 -0.00001 -0.00022 0.00004 -0.00018 -0.01061 D70 -3.13965 -0.00002 -0.00029 -0.00023 -0.00052 -3.14018 D71 3.10242 0.00001 0.00004 0.00017 0.00021 3.10263 D72 -0.02679 -0.00000 -0.00003 -0.00011 -0.00014 -0.02693 D73 2.88099 -0.00001 -0.00053 -0.00032 -0.00085 2.88013 D74 -0.26134 -0.00001 -0.00055 -0.00018 -0.00073 -0.26207 D75 -0.27359 0.00000 -0.00045 -0.00004 -0.00049 -0.27408 D76 2.86727 0.00000 -0.00047 0.00011 -0.00036 2.86690 D77 3.12989 0.00000 -0.00007 0.00023 0.00016 3.13005 D78 -0.03232 0.00000 -0.00008 0.00024 0.00016 -0.03216 D79 -0.01098 0.00000 -0.00005 0.00009 0.00004 -0.01094 D80 3.11000 0.00000 -0.00006 0.00009 0.00003 3.11004 D81 -3.13313 -0.00000 0.00009 -0.00016 -0.00007 -3.13320 D82 0.00109 -0.00001 -0.00008 -0.00027 -0.00036 0.00074 D83 0.00774 0.00000 0.00007 -0.00002 0.00006 0.00780 D84 -3.14122 -0.00001 -0.00010 -0.00013 -0.00023 -3.14145 D85 0.00618 -0.00000 0.00002 -0.00005 -0.00002 0.00616 D86 3.13798 -0.00000 0.00005 -0.00010 -0.00005 3.13793 D87 -3.11498 -0.00000 0.00003 -0.00005 -0.00002 -3.11500 D88 0.01682 -0.00000 0.00006 -0.00010 -0.00004 0.01678 D89 3.14079 0.00000 0.00013 -0.00006 0.00007 3.14086 D90 0.00196 -0.00000 -0.00002 -0.00006 -0.00008 0.00188 D91 0.00891 0.00000 0.00010 -0.00001 0.00010 0.00900 D92 -3.12993 -0.00000 -0.00004 -0.00001 -0.00006 -3.12998 D93 3.13921 -0.00000 -0.00011 0.00013 0.00002 3.13923 D94 -0.00004 0.00000 -0.00009 0.00017 0.00008 0.00003 D95 -0.00515 0.00000 0.00004 0.00013 0.00017 -0.00497 D96 3.13878 0.00001 0.00006 0.00017 0.00023 3.13901 D97 0.00024 -0.00000 -0.00007 -0.00009 -0.00016 0.00007 D98 -3.13391 0.00000 0.00011 0.00002 0.00013 -3.13378 D99 3.13947 -0.00001 -0.00009 -0.00013 -0.00022 3.13925 D100 0.00532 0.00000 0.00009 -0.00001 0.00008 0.00540 D101 3.13449 -0.00000 -0.00017 0.00025 0.00008 3.13457 D102 -0.01718 -0.00000 -0.00010 0.00022 0.00012 -0.01706 D103 -0.00468 -0.00000 -0.00026 -0.00002 -0.00028 -0.00496 D104 3.12683 -0.00000 -0.00018 -0.00005 -0.00024 3.12660 D105 0.03276 -0.00000 0.00016 -0.00034 -0.00018 0.03258 D106 -3.13456 0.00000 0.00023 -0.00029 -0.00006 -3.13462 D107 -3.11131 0.00000 0.00025 -0.00006 0.00019 -3.11112 D108 0.00455 0.00000 0.00032 -0.00002 0.00030 0.00486 D109 -3.13960 0.00000 0.00016 -0.00003 0.00013 -3.13947 D110 -0.00059 0.00000 0.00005 0.00007 0.00012 -0.00047 D111 0.01217 0.00000 0.00009 0.00000 0.00009 0.01226 D112 -3.13200 0.00000 -0.00002 0.00010 0.00008 -3.13192 D113 -3.13800 -0.00000 -0.00000 0.00002 0.00002 -3.13798 D114 -0.00493 -0.00000 -0.00003 0.00003 -0.00000 -0.00493 D115 0.00618 0.00000 0.00010 -0.00007 0.00003 0.00621 D116 3.13924 0.00000 0.00007 -0.00006 0.00001 3.13925 D117 -0.00625 -0.00000 -0.00005 0.00003 -0.00002 -0.00627 D118 3.13006 -0.00000 -0.00008 -0.00005 -0.00012 3.12993 D119 -3.13917 -0.00000 -0.00002 0.00002 0.00000 -3.13917 D120 -0.00286 -0.00000 -0.00004 -0.00005 -0.00010 -0.00296 D121 3.11713 0.00000 -0.00010 0.00006 -0.00004 3.11709 D122 0.00097 -0.00000 -0.00017 0.00001 -0.00016 0.00082 D123 -0.01931 0.00000 -0.00007 0.00013 0.00006 -0.01925 D124 -3.13546 -0.00000 -0.00014 0.00009 -0.00005 -3.13552 Item Value Threshold Converged? Maximum Force 0.000142 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.004583 0.000006 NO RMS Displacement 0.001172 0.000004 NO Predicted change in Energy=-4.637550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904988 8.064278 6.675691 2 9 0 -1.752098 11.004186 3.035838 3 9 0 2.296326 9.258789 -0.100026 4 8 0 1.182301 8.323118 4.443774 5 7 0 1.088868 11.261563 5.002151 6 7 0 2.345374 11.047052 5.440354 7 7 0 2.230177 12.965982 4.247747 8 7 0 -0.469173 7.321272 6.504815 9 7 0 3.560763 4.031830 12.060176 10 6 0 2.985814 12.095785 4.963106 11 6 0 1.043367 12.403351 4.290489 12 6 0 0.041203 10.303158 5.229377 13 6 0 0.060702 9.131451 4.219259 14 6 0 -1.251238 8.299389 4.378409 15 6 0 -1.236360 7.070978 3.468132 16 6 0 -1.416642 7.872535 5.805731 17 6 0 -2.172755 7.350946 8.051054 18 6 0 -0.872580 7.022503 7.785903 19 6 0 2.813041 4.542544 11.337323 20 6 0 0.073909 6.393681 8.712183 21 6 0 -0.174360 6.353304 10.086975 22 6 0 0.717538 5.746409 10.949451 23 6 0 1.888249 5.170090 10.448211 24 6 0 2.150196 5.213579 9.076943 25 6 0 1.249507 5.820104 8.221399 26 6 0 0.169079 9.642182 2.794992 27 6 0 1.207097 9.217001 1.972983 28 6 0 1.289292 9.684015 0.674069 29 6 0 0.369477 10.570361 0.144965 30 6 0 -0.666701 11.007028 0.957899 31 6 0 -0.744674 10.537893 2.253319 32 1 0 4.037229 12.242252 5.144342 33 1 0 0.133762 12.770098 3.844063 34 1 0 1.064420 7.914954 5.314806 35 1 0 -2.087818 8.945208 4.109640 36 1 0 -2.732565 7.191883 8.956085 37 1 0 -1.064058 6.817152 10.490096 38 1 0 0.522150 5.721110 12.011688 39 1 0 3.056752 4.769679 8.691765 40 1 0 1.444453 5.849705 7.159630 41 1 0 1.945724 8.532852 2.358660 42 1 0 0.472462 10.911519 -0.874159 43 1 0 -1.409217 11.707111 0.604445 44 1 0 -0.910998 10.826177 5.183048 45 1 0 0.174128 9.901075 6.231356 46 1 0 -0.369843 6.455005 3.699080 47 1 0 -2.138611 6.477993 3.608800 48 1 0 -1.178042 7.372881 2.423924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818791 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664160 4.216765 4.771022 0.000000 5 N 5.382773 3.464638 5.612600 2.992486 0.000000 6 N 6.163547 4.751086 5.822036 3.125016 1.347904 7 N 7.502768 4.601725 5.714086 4.763681 2.185579 8 N 2.552343 5.219536 7.417944 2.824704 4.495707 9 N 9.330555 12.580895 13.296256 9.059901 10.401683 10 C 7.340814 5.230082 5.844591 4.213713 2.072645 11 C 6.332950 3.368447 5.543897 4.085474 1.346184 12 C 3.972965 2.918729 5.880376 2.416575 1.437975 13 C 3.996027 2.862493 4.865229 1.400640 2.491470 14 C 2.840365 3.060929 5.793275 2.434533 3.826176 15 C 3.749587 3.990362 5.477056 2.893036 5.031988 16 C 1.734581 4.194291 7.112369 2.968579 4.290551 17 C 1.713660 6.218964 9.489608 5.021354 5.935227 18 C 2.539399 6.260229 8.788107 4.133275 5.437479 19 C 8.174918 11.467692 12.382364 8.029513 9.394275 20 C 3.976433 7.537370 9.529062 4.813583 6.204092 21 C 4.692613 8.592933 10.877552 6.129145 7.179288 22 C 6.063022 9.816750 11.701296 7.012793 8.119432 23 C 6.751545 10.110988 11.320305 6.818593 8.210032 24 C 6.280716 9.233309 10.030047 5.663242 7.369428 25 C 4.968436 7.923029 9.064575 4.532113 6.324464 26 C 5.196104 2.367274 3.612935 2.342014 2.887899 27 C 6.352439 3.616701 2.342122 2.627632 3.656511 28 C 7.499001 4.070733 1.339461 4.009260 4.610979 29 C 7.723533 3.611985 2.343712 4.918388 4.958583 30 C 6.809027 2.344339 3.599316 4.772160 4.416196 31 C 5.508458 1.358186 4.052409 3.662862 3.382551 32 H 8.245900 6.284497 6.279744 4.899083 3.110435 33 H 6.276692 2.707054 5.706295 4.608114 2.128161 34 H 4.198870 4.761284 5.713484 0.969119 3.361271 35 H 2.833447 2.346306 6.086078 3.345493 4.031552 36 H 2.447652 7.109452 10.562907 6.080035 6.840997 37 H 4.415204 8.577331 11.375608 6.623600 7.382778 38 H 6.760812 10.660628 12.741919 8.029917 8.952731 39 H 7.103611 9.694515 9.900806 5.846873 7.722071 40 H 4.904709 7.334321 8.065367 3.682712 5.836896 41 H 6.510432 4.498883 2.587478 2.230360 3.894627 42 H 8.747238 4.499481 2.580170 5.956853 5.918911 43 H 7.236545 2.554083 4.496844 5.736534 5.077279 44 H 3.719148 2.312931 6.376089 3.345704 2.054689 45 H 3.612785 3.890827 6.708402 2.588785 2.049053 46 H 4.228112 4.800580 5.422442 2.540387 5.189300 47 H 3.536871 4.578658 6.415364 3.889746 5.936378 48 H 4.640894 3.726977 4.690225 3.248687 5.187290 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789174 6.651586 0.000000 9 N 9.721757 11.942511 7.610706 0.000000 10 C 1.318244 1.356455 6.091779 10.757617 0.000000 11 C 2.203851 1.314115 5.746176 11.695626 2.078488 12 C 2.430452 3.584108 3.283119 9.918502 3.457621 13 C 3.221851 4.405798 2.963323 9.986818 4.230468 14 C 4.648978 5.823608 2.467781 10.018830 5.719012 15 C 5.703302 6.883004 3.142081 10.299128 6.731299 16 C 4.935973 6.455215 1.300119 8.868126 6.158529 17 C 6.394564 8.085764 2.300854 7.743566 7.658966 18 C 5.661610 7.580936 1.375931 6.846026 6.970909 19 C 8.792132 11.025249 6.468956 1.158634 9.884935 20 C 6.125217 8.232607 2.455165 5.380107 7.419485 21 C 7.069046 9.143625 3.722331 4.820156 8.319664 22 C 7.816445 9.966100 4.862433 3.501060 9.016428 23 C 7.734745 9.966875 5.073006 2.586768 8.902600 24 C 6.876939 9.133854 4.233120 3.505126 8.061431 25 C 6.021306 8.234999 2.855525 4.824524 7.281168 26 C 3.702413 4.172082 4.422304 11.350031 4.319130 27 C 4.082576 4.502899 5.190489 11.583488 4.515757 28 C 5.068595 4.942444 6.532409 12.913180 5.204869 29 C 5.672086 5.102355 7.190801 13.960980 5.690925 30 C 5.400612 4.801302 6.662739 13.776262 5.528828 31 C 4.468203 4.327019 5.338331 12.531564 4.866879 32 H 2.092486 2.143153 6.809889 10.745548 1.076927 33 H 3.226183 2.143895 6.093672 12.474220 3.137061 34 H 3.386243 5.292493 2.029898 8.173762 4.614628 35 H 5.083478 5.901760 3.315727 10.920566 6.032933 36 H 7.280671 8.951954 3.338924 7.695926 8.525960 37 H 7.417289 9.360930 4.060848 5.622467 8.649454 38 H 8.652875 10.755664 5.819698 3.476950 9.817771 39 H 7.105149 9.360123 4.870885 3.484916 8.220691 40 H 5.547971 7.729024 2.501250 5.639042 6.798089 41 H 3.997219 4.827236 4.948763 10.816051 4.534249 42 H 6.587810 5.791744 8.259891 14.972132 6.464757 43 H 6.157812 5.301282 7.411723 14.657572 6.202039 44 H 3.273982 3.914146 3.771821 10.651511 4.104318 45 H 2.579391 4.189951 2.672826 8.938259 3.785602 46 H 5.611714 7.032351 2.938100 9.551406 6.684055 47 H 6.658605 7.847838 3.447469 10.482954 7.723565 48 H 5.917165 6.798901 4.142322 11.246166 6.789032 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857271 3.896298 2.547962 1.528993 0.000000 16 C 5.373630 2.892305 2.506852 1.498937 2.477774 17 C 7.071922 4.645324 4.779245 3.903468 4.685979 18 C 6.696439 4.258347 4.247308 3.658529 4.333340 19 C 10.704294 8.841650 8.905070 8.891498 9.204065 20 C 7.523786 5.235936 5.261361 4.916232 5.447532 21 C 8.466710 6.264509 6.496418 6.126552 6.741809 22 C 9.421402 7.344429 7.562104 7.319315 7.844892 23 C 9.536846 7.549583 7.604745 7.516076 7.880233 24 C 8.707929 6.719780 6.581246 6.570252 6.810100 25 C 7.670312 5.523583 5.328734 5.212404 5.507974 26 C 3.259592 2.525761 1.516947 2.515472 3.006570 27 C 3.943407 3.625347 2.523350 3.559704 3.579297 28 C 4.531419 4.763601 3.792511 4.700385 4.584067 29 C 4.582505 5.102000 4.331937 5.070116 5.086043 30 C 3.997525 4.386580 3.831889 4.401463 4.703006 31 C 3.290453 3.087009 2.547868 3.127861 3.706349 32 H 3.117407 4.442470 5.132799 6.640836 7.573803 33 H 1.077581 2.830804 3.658669 4.710731 5.873544 34 H 4.603843 2.599575 1.920296 2.527232 3.068565 35 H 4.668595 2.762348 2.159361 1.090497 2.156212 36 H 7.948890 5.591259 5.831105 4.937208 5.689541 37 H 8.607089 6.406950 6.778234 6.291644 7.028663 38 H 10.224526 8.199160 8.518527 8.249811 8.826486 39 H 9.038689 7.190345 6.928541 7.044336 7.142348 40 H 7.165410 5.052547 4.618485 4.582891 4.722862 41 H 4.418933 3.873267 2.715411 3.788728 3.673372 42 H 5.406023 6.148921 5.411201 6.114231 6.043617 43 H 4.481834 5.046265 4.675635 5.087271 5.452000 44 H 2.665274 1.087374 2.178345 2.673549 4.141053 45 H 3.283889 1.087797 2.157248 2.833810 4.199326 46 H 6.142454 4.161616 2.760311 2.154088 1.087939 47 H 6.760144 4.691454 3.500069 2.167305 1.088796 48 H 5.807266 4.235994 2.801836 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022225 2.496051 3.710362 1.397613 22 C 5.960956 4.396480 3.763632 2.447625 2.416317 23 C 6.306991 5.195599 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712921 1.397100 26 C 3.835454 6.193556 5.732099 10.294089 6.750923 27 C 4.835447 7.200591 6.552169 10.588696 7.394056 28 C 6.077623 8.476373 7.895285 11.935725 8.770105 29 C 6.520181 8.906954 8.515512 12.945056 9.535683 30 C 5.821420 8.120837 7.908253 12.713403 9.053198 31 C 4.491693 6.768293 6.556204 11.450794 7.717610 32 H 7.019727 8.422455 7.637398 9.956764 7.914745 33 H 5.498911 7.237818 7.041709 11.446402 8.022523 34 H 2.529521 4.276034 3.264163 7.120501 3.851955 35 H 2.116088 4.252485 4.323020 9.779636 5.689178 36 H 3.481332 1.075997 2.203987 6.591133 2.927953 37 H 4.814709 2.731862 2.718730 4.574225 2.152968 38 H 6.848464 5.060188 4.636395 2.663074 3.397059 39 H 6.161831 5.866958 4.619032 2.666452 3.396344 40 H 3.756428 4.016535 2.671388 4.586374 2.141196 41 H 4.860434 7.124755 6.299124 9.863630 6.960388 42 H 7.577932 9.966658 9.588026 13.970055 10.605077 43 H 6.461996 8.660898 8.591092 13.577671 9.806509 44 H 3.060622 4.679179 4.609150 9.551314 5.750813 45 H 2.612792 3.914374 3.434879 7.858029 4.297251 46 H 2.746480 4.795089 4.156551 8.492998 5.033078 47 H 2.700461 4.527343 4.398580 9.380559 5.562990 48 H 3.426835 5.714414 5.382089 10.168001 6.486016 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006727 9.053897 9.029226 7.937270 6.724693 27 C 8.714703 9.636475 9.416525 8.208720 7.112202 28 C 10.091517 11.018853 10.782770 9.556896 8.479009 29 C 10.813089 11.837592 11.731432 10.566282 9.411068 30 C 10.258634 11.376350 11.430820 10.364258 9.128772 31 C 8.899563 10.035890 10.144055 9.126360 7.864622 32 H 8.766231 9.322854 9.097506 8.272151 7.647461 33 H 8.957909 10.007973 10.220231 9.410102 8.289052 34 H 5.171743 6.047490 5.879185 4.757101 3.587609 35 H 6.790274 8.055144 8.380818 7.520633 6.149030 36 H 2.920023 4.238644 5.259848 5.269692 4.275329 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860287 3.387270 2.139818 1.079924 41 H 8.304941 9.114516 8.760840 7.496313 6.497341 42 H 11.888741 12.904889 12.773587 11.589035 10.452535 43 H 10.959311 12.127332 12.268075 11.252493 9.987175 44 H 6.678152 7.855416 8.218823 7.485625 6.241805 45 H 5.251088 6.310068 6.565234 5.828794 4.665945 46 H 6.391694 7.365621 7.231926 6.067384 4.845283 47 H 6.770567 7.910622 8.043864 7.063512 5.760923 48 H 7.795464 8.883875 8.868123 7.746123 6.474166 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382614 0.000000 30 C 2.436441 2.783112 2.378410 1.387518 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219424 5.217212 5.837728 6.421946 6.417090 33 H 3.299342 4.156619 4.572529 4.310190 3.475500 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936450 4.873794 4.939441 4.025438 36 H 7.237581 8.269568 9.538232 9.933410 9.099127 37 H 8.289514 9.135570 10.493405 11.097898 10.419968 38 H 10.022323 10.652042 12.034731 12.820206 12.310181 39 H 8.176299 8.266918 9.568598 10.673198 10.610434 40 H 5.921108 6.188402 7.535815 8.523244 8.337650 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373384 2.160342 1.079989 44 H 2.875974 4.168968 5.145553 5.204551 4.236069 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356473 3.618670 4.725456 5.487667 5.321946 47 H 3.999976 4.622967 5.535499 5.919133 5.450317 48 H 2.664986 3.048445 3.806714 4.220468 3.951926 31 32 33 34 35 31 C 0.000000 32 H 5.842041 0.000000 33 H 2.878343 4.148059 0.000000 34 H 4.418748 5.252823 5.157677 0.000000 35 H 2.790450 7.032589 4.431223 3.528520 0.000000 36 H 7.750779 9.266376 8.091050 5.310258 5.194023 37 H 9.043806 9.166893 9.002338 5.702562 6.803449 38 H 10.955913 10.101560 10.795794 7.067902 8.924635 39 H 9.443343 8.329759 9.800550 5.026529 8.055899 40 H 7.130447 7.186690 7.784775 2.795184 5.600135 41 H 3.357012 5.088621 4.841888 3.145997 4.416495 42 H 3.376704 7.120447 5.082386 6.901674 5.937985 43 H 2.127786 7.110613 3.742439 6.533516 4.513867 44 H 2.948574 5.147011 2.581324 3.520633 2.464783 45 H 4.132132 4.646101 3.732571 2.361643 3.245267 46 H 4.347493 7.416420 6.336800 2.607515 3.053049 47 H 4.501464 8.586359 6.693998 3.903168 2.518049 48 H 3.199096 7.636130 5.733024 3.698605 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.297286 0.000000 38 H 4.700324 2.456137 0.000000 39 H 6.281172 4.940366 4.283844 0.000000 40 H 4.740904 4.280255 4.940612 2.472530 0.000000 41 H 8.198208 8.838703 10.154477 7.450106 5.522668 42 H 10.988248 12.176659 13.892007 11.657943 9.545076 43 H 9.585845 11.034352 13.026418 11.553250 9.242461 44 H 5.546351 6.652853 8.645574 8.045825 5.849811 45 H 4.817960 5.401903 7.141811 6.379213 4.346149 46 H 5.810468 6.836006 8.392479 6.285601 3.953917 47 H 5.427327 6.972942 8.846527 7.466369 5.083452 48 H 6.717025 8.086096 9.876448 7.999748 5.623562 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625729 6.213775 4.689123 0.000000 45 H 4.473071 7.183198 6.118078 1.769820 0.000000 46 H 3.387629 6.440847 6.183986 4.647811 4.310884 47 H 4.739946 6.824278 6.074688 4.784558 4.893266 48 H 3.332822 5.111112 4.706324 4.428242 4.766200 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704338 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3105527234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2707501544 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000920 0.000404 -0.000470 Rot= 1.000000 -0.000012 0.000012 -0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000233 -0.000001596 -0.000001569 2 9 0.000000164 -0.000000546 -0.000000647 3 9 0.000002413 0.000001635 0.000001033 4 8 0.000000574 0.000000590 0.000000313 5 7 -0.000000681 0.000000749 0.000000539 6 7 -0.000001776 0.000000528 0.000001530 7 7 -0.000001547 0.000001399 0.000001587 8 7 0.000000364 -0.000000896 -0.000000562 9 7 -0.000001175 0.000000349 0.000000948 10 6 -0.000001319 0.000001192 0.000001542 11 6 -0.000001223 -0.000000063 0.000001236 12 6 -0.000000584 0.000000071 0.000000178 13 6 0.000000177 0.000000279 -0.000000153 14 6 0.000000853 -0.000000675 -0.000000654 15 6 0.000001765 -0.000000249 -0.000001021 16 6 -0.000000476 -0.000000580 -0.000001360 17 6 -0.000000667 -0.000001707 -0.000001805 18 6 -0.000000743 -0.000000403 -0.000000261 19 6 -0.000001112 0.000000344 0.000000565 20 6 -0.000000636 -0.000000554 -0.000000423 21 6 -0.000001224 -0.000001137 -0.000000301 22 6 -0.000001457 -0.000000466 -0.000000385 23 6 -0.000001023 0.000000029 0.000000308 24 6 -0.000000376 0.000000244 0.000000514 25 6 -0.000000050 -0.000000180 0.000000125 26 6 0.000000845 0.000000512 -0.000000263 27 6 0.000001056 0.000001052 0.000000645 28 6 0.000001689 0.000001473 0.000000581 29 6 0.000001452 0.000000765 0.000000550 30 6 0.000001514 -0.000000096 0.000000009 31 6 0.000001025 -0.000000079 -0.000000242 32 1 -0.000001306 0.000001738 0.000002454 33 1 -0.000001159 0.000000182 0.000000441 34 1 0.000000458 0.000000230 0.000000372 35 1 0.000000444 -0.000000950 -0.000001047 36 1 -0.000001018 -0.000001986 -0.000001830 37 1 -0.000001717 -0.000001352 -0.000000985 38 1 -0.000001969 -0.000000925 -0.000000337 39 1 0.000000197 0.000000750 0.000000752 40 1 0.000000357 0.000000313 -0.000000115 41 1 0.000001635 0.000001129 0.000000897 42 1 0.000002091 0.000001010 0.000000413 43 1 0.000000872 -0.000000006 -0.000000473 44 1 -0.000000931 -0.000000528 -0.000000239 45 1 -0.000001009 -0.000000247 0.000000207 46 1 0.000001856 -0.000000106 -0.000000569 47 1 0.000001622 -0.000000990 -0.000001560 48 1 0.000001988 -0.000000245 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002454 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000120 Search for a local minimum. Step number 230 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 DE= -4.64D-07 DEPred=-4.64D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.52D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00174 0.00307 0.00340 0.00552 0.00644 Eigenvalues --- 0.00733 0.00788 0.00990 0.01326 0.01548 Eigenvalues --- 0.01565 0.01643 0.01837 0.01903 0.01987 Eigenvalues --- 0.02021 0.02083 0.02127 0.02132 0.02156 Eigenvalues --- 0.02164 0.02194 0.02230 0.02256 0.02291 Eigenvalues --- 0.02357 0.02383 0.02530 0.02556 0.02833 Eigenvalues --- 0.03080 0.03781 0.03920 0.04346 0.04463 Eigenvalues --- 0.04685 0.04905 0.05153 0.05311 0.05473 Eigenvalues --- 0.05590 0.05641 0.05869 0.06268 0.06878 Eigenvalues --- 0.08065 0.08421 0.08507 0.09099 0.11271 Eigenvalues --- 0.12219 0.12998 0.13598 0.13798 0.13848 Eigenvalues --- 0.14277 0.14406 0.14792 0.15024 0.15186 Eigenvalues --- 0.15518 0.15867 0.15895 0.16229 0.16764 Eigenvalues --- 0.17826 0.18184 0.18660 0.19091 0.19888 Eigenvalues --- 0.20684 0.21177 0.21746 0.21839 0.22276 Eigenvalues --- 0.22390 0.22866 0.23086 0.23890 0.24114 Eigenvalues --- 0.24541 0.24730 0.25668 0.26410 0.26971 Eigenvalues --- 0.28602 0.29226 0.29599 0.30513 0.31113 Eigenvalues --- 0.32698 0.33678 0.34239 0.35589 0.36390 Eigenvalues --- 0.37410 0.38143 0.38256 0.41140 0.41548 Eigenvalues --- 0.41705 0.42693 0.43098 0.43733 0.44719 Eigenvalues --- 0.45088 0.45507 0.46243 0.46447 0.46871 Eigenvalues --- 0.47315 0.47713 0.47838 0.48400 0.49069 Eigenvalues --- 0.49134 0.49492 0.49610 0.50268 0.51236 Eigenvalues --- 0.52145 0.53569 0.54238 0.54874 0.55836 Eigenvalues --- 0.55966 0.58492 0.59342 0.60464 0.61270 Eigenvalues --- 0.62360 0.63312 0.63615 0.64253 0.66927 Eigenvalues --- 0.71030 0.74597 1.35188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.32660770D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00197 -0.00197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 -0.00000 0.00000 -0.00000 2.95115 R22 2.86661 0.00000 -0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13378 D99 3.13925 0.00000 -0.00000 0.00000 0.00000 3.13925 D100 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 -0.00000 -0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 -0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 -0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 -0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 -0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01226 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 -0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 -0.00000 -0.00000 0.00000 0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 -0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 -0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.154001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904994 8.064268 6.675684 2 9 0 -1.752092 11.004196 3.035845 3 9 0 2.296319 9.258789 -0.100029 4 8 0 1.182298 8.323114 4.443770 5 7 0 1.088868 11.261554 5.002157 6 7 0 2.345375 11.047034 5.440356 7 7 0 2.230184 12.965969 4.247756 8 7 0 -0.469176 7.321271 6.504812 9 7 0 3.560772 4.031848 12.060173 10 6 0 2.985819 12.095765 4.963109 11 6 0 1.043372 12.403343 4.290499 12 6 0 0.041202 10.303151 5.229380 13 6 0 0.060700 9.131448 4.219258 14 6 0 -1.251240 8.299386 4.378405 15 6 0 -1.236361 7.070975 3.468127 16 6 0 -1.416647 7.872530 5.805726 17 6 0 -2.172761 7.350938 8.051048 18 6 0 -0.872584 7.022502 7.785900 19 6 0 2.813048 4.542563 11.337323 20 6 0 0.073907 6.393685 8.712181 21 6 0 -0.174362 6.353309 10.086974 22 6 0 0.717539 5.746420 10.949450 23 6 0 1.888253 5.170105 10.448211 24 6 0 2.150200 5.213593 9.076943 25 6 0 1.249508 5.820113 8.221398 26 6 0 0.169078 9.642184 2.794993 27 6 0 1.207093 9.217001 1.972982 28 6 0 1.289289 9.684017 0.674068 29 6 0 0.369476 10.570368 0.144967 30 6 0 -0.666698 11.007037 0.957904 31 6 0 -0.744671 10.537901 2.253323 32 1 0 4.037235 12.242226 5.144342 33 1 0 0.133768 12.770097 3.844077 34 1 0 1.064419 7.914948 5.314802 35 1 0 -2.087821 8.945204 4.109636 36 1 0 -2.732572 7.191871 8.956078 37 1 0 -1.064063 6.817152 10.490094 38 1 0 0.522152 5.721120 12.011687 39 1 0 3.056759 4.769697 8.691765 40 1 0 1.444454 5.849715 7.159628 41 1 0 1.945718 8.532848 2.358656 42 1 0 0.472461 10.911527 -0.874156 43 1 0 -1.409212 11.707124 0.604453 44 1 0 -0.910999 10.826172 5.183054 45 1 0 0.174126 9.901064 6.231358 46 1 0 -0.369849 6.454998 3.699083 47 1 0 -2.138617 6.477994 3.608789 48 1 0 -1.178034 7.372878 2.423920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818795 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664162 4.216764 4.771021 0.000000 5 N 5.382775 3.464632 5.612603 2.992483 0.000000 6 N 6.163547 4.751078 5.822036 3.125008 1.347904 7 N 7.502771 4.601717 5.714087 4.763674 2.185579 8 N 2.552343 5.219535 7.417943 2.824704 4.495698 9 N 9.330556 12.580884 13.296250 9.059895 10.401660 10 C 7.340815 5.230073 5.844588 4.213703 2.072644 11 C 6.332952 3.368440 5.543901 4.085470 1.346184 12 C 3.972966 2.918726 5.880379 2.416575 1.437975 13 C 3.996028 2.862493 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793272 2.434532 3.826175 15 C 3.749585 3.990373 5.477052 2.893034 5.031987 16 C 1.734580 4.194293 7.112368 2.968580 4.290549 17 C 1.713660 6.218964 9.489607 5.021355 5.935223 18 C 2.539399 6.260227 8.788106 4.133276 5.437470 19 C 8.174919 11.467683 12.382359 8.029507 9.394251 20 C 3.976433 7.537366 9.529061 4.813581 6.204077 21 C 4.692615 8.592928 10.877551 6.129144 7.179274 22 C 6.063023 9.816743 11.701294 7.012790 8.119414 23 C 6.751545 10.110979 11.320302 6.818588 8.210010 24 C 6.280715 9.233300 10.030044 5.663236 7.369405 25 C 4.968436 7.923022 9.064572 4.532108 6.324444 26 C 5.196105 2.367273 3.612935 2.342014 2.887897 27 C 6.352438 3.616700 2.342122 2.627631 3.656512 28 C 7.499000 4.070732 1.339461 4.009259 4.610981 29 C 7.723533 3.611985 2.343712 4.918387 4.958584 30 C 6.809029 2.344339 3.599315 4.772158 4.416195 31 C 5.508460 1.358186 4.052408 3.662861 3.382548 32 H 8.245902 6.284488 6.279739 4.899072 3.110434 33 H 6.276695 2.707048 5.706302 4.608113 2.128161 34 H 4.198873 4.761284 5.713482 0.969119 3.361266 35 H 2.833447 2.346314 6.086074 3.345492 4.031553 36 H 2.447652 7.109453 10.562905 6.080036 6.840994 37 H 4.415206 8.577327 11.375608 6.623601 7.382768 38 H 6.760814 10.660620 12.741917 8.029915 8.952714 39 H 7.103610 9.694506 9.900801 5.846865 7.722046 40 H 4.904706 7.334314 8.065363 3.682704 5.836876 41 H 6.510431 4.498883 2.587479 2.230358 3.894628 42 H 8.747238 4.499481 2.580169 5.956852 5.918913 43 H 7.236547 2.554084 4.496844 5.736533 5.077277 44 H 3.719150 2.312929 6.376092 3.345704 2.054690 45 H 3.612787 3.890825 6.708404 2.588785 2.049053 46 H 4.228104 4.800592 5.422449 2.540390 5.189301 47 H 3.536870 4.578665 6.415357 3.889748 5.936378 48 H 4.640895 3.726991 4.690214 3.248678 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651576 0.000000 9 N 9.721729 11.942481 7.610704 0.000000 10 C 1.318245 1.356455 6.091768 10.757586 0.000000 11 C 2.203851 1.314115 5.746168 11.695601 2.078487 12 C 2.430450 3.584108 3.283112 9.918485 3.457620 13 C 3.221846 4.405794 2.963320 9.986810 4.230462 14 C 4.648973 5.823606 2.467781 10.018827 5.719007 15 C 5.703295 6.883002 3.142082 10.299128 6.731292 16 C 4.935968 6.455212 1.300119 8.868125 6.158524 17 C 6.394560 8.085761 2.300854 7.743568 7.658962 18 C 5.661598 7.580926 1.375931 6.846026 6.970898 19 C 8.792104 11.025220 6.468954 1.158634 9.884904 20 C 6.125200 8.232591 2.455164 5.380107 7.419467 21 C 7.069030 9.143609 3.722331 4.820157 8.319648 22 C 7.816424 9.966077 4.862433 3.501062 9.016405 23 C 7.734719 9.966848 5.073005 2.586768 8.902571 24 C 6.876910 9.133826 4.233118 3.505124 8.061401 25 C 6.021281 8.234976 2.855524 4.824523 7.281143 26 C 3.702407 4.172077 4.422303 11.350023 4.319122 27 C 4.082571 4.502896 5.190488 11.583481 4.515751 28 C 5.068593 4.942442 6.532408 12.913173 5.204864 29 C 5.672083 5.102353 7.190800 13.960972 5.690920 30 C 5.400607 4.801298 6.662738 13.776253 5.528822 31 C 4.468196 4.327013 5.338330 12.531555 4.866871 32 H 2.092486 2.143154 6.809876 10.745512 1.076928 33 H 3.226183 2.143894 6.093666 12.474197 3.137061 34 H 3.386233 5.292486 2.029899 8.173756 4.614617 35 H 5.083476 5.901762 3.315726 10.920563 6.032932 36 H 7.280668 8.951952 3.338923 7.695929 8.525958 37 H 7.417278 9.360918 4.060848 5.622470 8.649442 38 H 8.652855 10.755643 5.819698 3.476953 9.817750 39 H 7.105117 9.360092 4.870883 3.484914 8.220656 40 H 5.547944 7.729000 2.501247 5.639041 6.798062 41 H 3.997215 4.827233 4.948762 10.816045 4.534243 42 H 6.587809 5.791744 8.259890 14.972124 6.464754 43 H 6.157808 5.301278 7.411722 14.657562 6.202034 44 H 3.273981 3.914147 3.771814 10.651494 4.104318 45 H 2.579390 4.189952 2.672816 8.938241 3.785602 46 H 5.611709 7.032351 2.938097 9.551401 6.684050 47 H 6.658600 7.847835 3.447477 10.482965 7.723560 48 H 5.917155 6.798896 4.142321 11.246161 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857272 3.896298 2.547963 1.528993 0.000000 16 C 5.373627 2.892302 2.506852 1.498936 2.477773 17 C 7.071919 4.645320 4.779244 3.903468 4.685978 18 C 6.696429 4.258339 4.247306 3.658529 4.333341 19 C 10.704268 8.841633 8.905062 8.891496 9.204066 20 C 7.523771 5.235924 5.261357 4.916231 5.447534 21 C 8.466694 6.264498 6.496414 6.126553 6.741811 22 C 9.421382 7.344415 7.562099 7.319315 7.844894 23 C 9.536822 7.549567 7.604738 7.516074 7.880234 24 C 8.707906 6.719763 6.581238 6.570249 6.810101 25 C 7.670292 5.523568 5.328727 5.212402 5.507975 26 C 3.259591 2.525762 1.516947 2.515473 3.006574 27 C 3.943408 3.625349 2.523350 3.559703 3.579296 28 C 4.531421 4.763604 3.792511 4.700383 4.584067 29 C 4.582507 5.102002 4.331937 5.070116 5.086045 30 C 3.997524 4.386580 3.831889 4.401465 4.703012 31 C 3.290450 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132792 6.640830 7.573794 33 H 1.077581 2.830805 3.658670 4.710734 5.873549 34 H 4.603838 2.599573 1.920297 2.527233 3.068564 35 H 4.668597 2.762351 2.159362 1.090497 2.156212 36 H 7.948888 5.591257 5.831105 4.937208 5.689540 37 H 8.607077 6.406941 6.778232 6.291645 7.028664 38 H 10.224506 8.199147 8.518523 8.249811 8.826488 39 H 9.038663 7.190327 6.928532 7.044333 7.142349 40 H 7.165390 5.052531 4.618476 4.582887 4.722862 41 H 4.418934 3.873269 2.715411 3.788725 3.673368 42 H 5.406025 6.148923 5.411201 6.114231 6.043619 43 H 4.481833 5.046266 4.675635 5.087273 5.452008 44 H 2.665274 1.087374 2.178346 2.673551 4.141056 45 H 3.283889 1.087797 2.157248 2.833810 4.199324 46 H 6.142457 4.161617 2.760316 2.154088 1.087939 47 H 6.760144 4.691455 3.500069 2.167306 1.088796 48 H 5.807266 4.235994 2.801833 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598854 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221483 0.000000 21 C 4.709606 3.022228 2.496052 3.710363 1.397613 22 C 5.960956 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195601 4.259284 1.428137 2.793349 24 C 5.522065 4.930386 3.751822 2.449279 2.415918 25 C 4.142013 3.752915 2.477635 3.712921 1.397101 26 C 3.835455 6.193556 5.732098 10.294082 6.750920 27 C 4.835447 7.200590 6.552168 10.588690 7.394054 28 C 6.077622 8.476372 7.895284 11.935720 8.770103 29 C 6.520180 8.906953 8.515511 12.945049 9.535680 30 C 5.821420 8.120836 7.908251 12.713395 9.053195 31 C 4.491694 6.768293 6.556203 11.450786 7.717606 32 H 7.019722 8.422452 7.637386 9.956729 7.914725 33 H 5.498910 7.237815 7.041702 11.446379 8.022510 34 H 2.529524 4.276036 3.264164 7.120495 3.851953 35 H 2.116087 4.252485 4.323020 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591135 2.927953 37 H 4.814711 2.731865 2.718730 4.574226 2.152968 38 H 6.848465 5.060191 4.636395 2.663075 3.397059 39 H 6.161830 5.866959 4.619032 2.666451 3.396345 40 H 3.756425 4.016534 2.671388 4.586375 2.141197 41 H 4.860433 7.124753 6.299123 9.863625 6.960386 42 H 7.577932 9.966657 9.588025 13.970049 10.605074 43 H 6.461997 8.660897 8.591091 13.577663 9.806505 44 H 3.060621 4.679175 4.609141 9.551298 5.750802 45 H 2.612790 3.914370 3.434868 7.858010 4.297236 46 H 2.746476 4.795081 4.156547 8.492994 5.033074 47 H 2.700464 4.527346 4.398589 9.380571 5.563001 48 H 3.426835 5.714414 5.382090 10.167997 6.486016 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382415 0.000000 26 C 8.006725 9.053892 9.029219 7.937264 6.724688 27 C 8.714701 9.636471 9.416521 8.208714 7.112198 28 C 10.091516 11.018850 10.782766 9.556891 8.479005 29 C 10.813087 11.837587 11.731426 10.566276 9.411063 30 C 10.258631 11.376344 11.430813 10.364251 9.128766 31 C 8.899559 10.035884 10.144048 9.126353 7.864616 32 H 8.766213 9.322830 9.097474 8.272117 7.647433 33 H 8.957895 10.007955 10.220210 9.410082 8.289035 34 H 5.171743 6.047487 5.879180 4.757094 3.587603 35 H 6.790274 8.055143 8.380816 7.520630 6.149028 36 H 2.920026 4.238647 5.259850 5.269692 4.275328 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114513 8.760836 7.496308 6.497337 42 H 11.888738 12.904885 12.773581 11.589030 10.452531 43 H 10.959307 12.127326 12.268067 11.252486 9.987169 44 H 6.678141 7.855402 8.218807 7.485609 6.241791 45 H 5.251074 6.310052 6.565215 5.828774 4.665926 46 H 6.391691 7.365617 7.231923 6.067381 4.845279 47 H 6.770578 7.910634 8.043876 7.063524 5.760934 48 H 7.795465 8.883874 8.868121 7.746119 6.474163 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219416 5.217204 5.837721 6.421940 6.417082 33 H 3.299343 4.156623 4.572534 4.310194 3.475502 34 H 3.183459 3.589353 4.971577 5.853323 5.616078 35 H 2.703268 3.936448 4.873791 4.939440 4.025439 36 H 7.237581 8.269567 9.538230 9.933409 9.099127 37 H 8.289512 9.135569 10.493404 11.097896 10.419965 38 H 10.022318 10.652039 12.034728 12.820201 12.310175 39 H 8.176292 8.266911 9.568592 10.673191 10.610426 40 H 5.921102 6.188397 7.535811 8.523239 8.337645 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875975 4.168970 5.145555 5.204553 4.236070 45 H 3.446107 4.434944 5.672228 6.126196 5.453392 46 H 3.356483 3.618679 4.725465 5.487678 5.321959 47 H 3.999977 4.622965 5.535496 5.919131 5.450318 48 H 2.664987 3.048437 3.806709 4.220469 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842032 0.000000 33 H 2.878342 4.148060 0.000000 34 H 4.418748 5.252811 5.157675 0.000000 35 H 2.790454 7.032587 4.431228 3.528521 0.000000 36 H 7.750780 9.266374 8.091048 5.310260 5.194023 37 H 9.043803 9.166882 9.002327 5.702564 6.803449 38 H 10.955907 10.101538 10.795776 7.067900 8.924634 39 H 9.443335 8.329719 9.800528 5.026520 8.055896 40 H 7.130440 7.186660 7.784759 2.795174 5.600131 41 H 3.357011 5.088612 4.841892 3.145995 4.416492 42 H 3.376704 7.120442 5.082392 6.901673 5.937983 43 H 2.127786 7.110606 3.742440 6.533516 4.513870 44 H 2.948575 5.147011 2.581326 3.520633 2.464787 45 H 4.132132 4.646101 3.732572 2.361641 3.245270 46 H 4.347506 7.416413 6.336808 2.607514 3.053049 47 H 4.501468 8.586352 6.694001 3.903172 2.518046 48 H 3.199105 7.636117 5.733031 3.698598 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297290 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281173 4.940367 4.283844 0.000000 40 H 4.740902 4.280256 4.940613 2.472531 0.000000 41 H 8.198206 8.838703 10.154475 7.450099 5.522662 42 H 10.988247 12.176657 13.892003 11.657937 9.545072 43 H 9.585845 11.034348 13.026412 11.553242 9.242455 44 H 5.546348 6.652844 8.645560 8.045808 5.849797 45 H 4.817958 5.401893 7.141797 6.379192 4.346130 46 H 5.810459 6.836001 8.392475 6.285599 3.953914 47 H 5.427329 6.972951 8.846539 7.466381 5.083462 48 H 6.717026 8.086098 9.876448 7.999743 5.623557 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625732 6.213778 4.689124 0.000000 45 H 4.473072 7.183200 6.118078 1.769820 0.000000 46 H 3.387633 6.440858 6.183999 4.647815 4.310882 47 H 4.739942 6.824275 6.074691 4.784560 4.893267 48 H 3.332809 5.111113 4.706336 4.428247 4.766198 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114761957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716736128 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000340 -0.000001656 -0.000001644 2 9 0.000000212 -0.000000693 -0.000000729 3 9 0.000002570 0.000001642 0.000000957 4 8 0.000000612 0.000000485 0.000000371 5 7 -0.000000629 0.000000451 0.000000862 6 7 -0.000001732 0.000001049 0.000001138 7 7 -0.000001262 0.000001488 0.000001480 8 7 -0.000000049 -0.000000471 -0.000000704 9 7 -0.000001382 0.000000599 0.000000835 10 6 -0.000000997 0.000000978 0.000002042 11 6 -0.000001746 -0.000000132 0.000001108 12 6 -0.000000591 0.000000247 0.000000152 13 6 0.000000312 0.000000197 -0.000000020 14 6 0.000000566 -0.000000597 -0.000000826 15 6 0.000001625 -0.000000445 -0.000000983 16 6 0.000000152 -0.000000930 -0.000000885 17 6 -0.000000735 -0.000001512 -0.000001417 18 6 -0.000000597 -0.000000822 -0.000000879 19 6 -0.000001046 0.000000158 0.000000560 20 6 -0.000000690 -0.000000547 -0.000000558 21 6 -0.000001267 -0.000000992 -0.000000298 22 6 -0.000001280 -0.000000740 -0.000000221 23 6 -0.000001025 0.000000012 0.000000314 24 6 -0.000000288 0.000000242 0.000000533 25 6 0.000000108 -0.000000164 0.000000023 26 6 0.000000579 0.000000494 -0.000000002 27 6 0.000001336 0.000000891 0.000000639 28 6 0.000001753 0.000001260 0.000000623 29 6 0.000001527 0.000000893 0.000000373 30 6 0.000001144 0.000000130 0.000000042 31 6 0.000000689 -0.000000008 -0.000000271 32 1 -0.000001421 0.000001793 0.000002399 33 1 -0.000001073 0.000000159 0.000000500 34 1 0.000000388 0.000000308 0.000000369 35 1 0.000000509 -0.000000875 -0.000001150 36 1 -0.000001111 -0.000001915 -0.000001744 37 1 -0.000001719 -0.000001335 -0.000000954 38 1 -0.000001968 -0.000000879 -0.000000466 39 1 0.000000024 0.000000794 0.000000795 40 1 0.000000335 0.000000269 0.000000143 41 1 0.000001578 0.000001171 0.000000802 42 1 0.000002076 0.000000990 0.000000439 43 1 0.000001010 -0.000000128 -0.000000377 44 1 -0.000000812 -0.000000619 -0.000000246 45 1 -0.000001006 -0.000000148 -0.000000015 46 1 0.000001783 -0.000000036 -0.000000663 47 1 0.000001878 -0.000000838 -0.000001548 48 1 0.000001999 -0.000000219 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000081 Search for a local minimum. Step number 231 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 DE= -4.55D-12 DEPred=-1.15D-11 R= 3.94D-01 Trust test= 3.94D-01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00037 0.00058 0.00204 0.00330 Eigenvalues --- 0.00389 0.00559 0.00683 0.00934 0.00953 Eigenvalues --- 0.01078 0.01202 0.01473 0.01634 0.01754 Eigenvalues --- 0.01817 0.01874 0.01950 0.02028 0.02099 Eigenvalues --- 0.02116 0.02156 0.02162 0.02175 0.02209 Eigenvalues --- 0.02254 0.02259 0.02300 0.02372 0.02558 Eigenvalues --- 0.02762 0.02860 0.03346 0.03527 0.03741 Eigenvalues --- 0.04085 0.04348 0.04732 0.05050 0.05286 Eigenvalues --- 0.05307 0.05429 0.05531 0.05688 0.06334 Eigenvalues --- 0.06785 0.07350 0.07781 0.07963 0.08545 Eigenvalues --- 0.10585 0.10927 0.11544 0.12441 0.13502 Eigenvalues --- 0.13847 0.14272 0.14336 0.14500 0.15001 Eigenvalues --- 0.15148 0.15312 0.15600 0.15803 0.15926 Eigenvalues --- 0.16290 0.17023 0.17830 0.18119 0.19094 Eigenvalues --- 0.19688 0.20667 0.20939 0.21374 0.21458 Eigenvalues --- 0.21908 0.22208 0.22335 0.22516 0.22840 Eigenvalues --- 0.23695 0.24252 0.24689 0.24826 0.25516 Eigenvalues --- 0.26619 0.27471 0.28584 0.29371 0.29966 Eigenvalues --- 0.31189 0.31766 0.32148 0.33146 0.34798 Eigenvalues --- 0.35880 0.36009 0.36636 0.37759 0.38600 Eigenvalues --- 0.39162 0.40527 0.41686 0.42173 0.43181 Eigenvalues --- 0.43595 0.44412 0.45137 0.45573 0.46007 Eigenvalues --- 0.47172 0.47951 0.47984 0.48212 0.48672 Eigenvalues --- 0.48892 0.49435 0.49708 0.50711 0.51527 Eigenvalues --- 0.52452 0.52747 0.54248 0.55339 0.55910 Eigenvalues --- 0.58076 0.58645 0.60469 0.61140 0.61784 Eigenvalues --- 0.63238 0.63607 0.63778 0.65872 0.70619 Eigenvalues --- 0.74168 0.98105 1.36476 Eigenvalue 1 is 4.51D-10 Eigenvector: D65 D63 D67 D66 D64 1 -0.34291 -0.33810 -0.33708 -0.25785 -0.25303 D68 D73 D75 D74 D76 1 -0.25201 0.21316 0.20109 0.19745 0.18538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.57372587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 0.00001 0.00001 3.27789 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00001 -0.00001 2.56659 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 -0.00000 0.00000 -0.00001 -0.00001 2.54716 R8 2.54392 -0.00000 0.00000 -0.00001 -0.00001 2.54391 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00001 0.00001 2.56334 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00001 -0.00001 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00001 0.00001 2.03510 R17 2.03633 -0.00000 0.00000 0.00000 0.00000 2.03634 R18 2.92365 0.00000 0.00000 0.00001 0.00001 2.92367 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86661 -0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00001 -0.00001 2.69878 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00001 -0.00001 2.64013 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04338 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00001 -0.00001 2.63945 R40 2.61238 -0.00000 0.00000 -0.00001 -0.00001 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00001 0.00001 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 0.00001 0.00001 2.04089 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56067 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86475 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91597 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00001 -0.00001 2.24491 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00001 -0.00001 2.01601 A10 2.11951 0.00000 0.00000 0.00001 0.00001 2.11952 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 -0.00000 1.97404 A16 1.88671 -0.00000 0.00000 0.00001 0.00001 1.88672 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89644 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 -0.00000 0.00000 -0.00001 -0.00001 1.92037 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00001 0.00001 1.86252 A24 1.90328 0.00000 0.00000 0.00001 0.00001 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91684 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 -0.00000 -0.00000 1.89513 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 0.00000 0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 0.00000 0.00000 -0.00001 -0.00001 2.14216 A41 2.15597 -0.00000 0.00000 0.00001 0.00001 2.15598 A42 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24269 A45 1.99028 -0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00001 0.00001 2.08533 A47 2.20752 -0.00000 0.00000 -0.00001 -0.00001 2.20751 A48 2.11673 0.00000 0.00000 -0.00001 -0.00001 2.11672 A49 2.09139 0.00000 0.00000 0.00001 0.00001 2.09140 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07947 A54 2.09217 0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00001 -0.00001 2.09469 A58 2.09839 -0.00000 0.00000 0.00001 0.00001 2.09839 A59 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10171 A63 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00001 -0.00001 2.10554 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07740 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 -0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05561 A83 2.15071 0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 0.00000 0.00000 -0.00002 -0.00002 3.14440 A85 3.14250 0.00000 0.00000 0.00001 0.00001 3.14251 D1 -0.00065 0.00000 0.00000 -0.00001 -0.00001 -0.00065 D2 3.13545 0.00000 0.00000 -0.00003 -0.00003 3.13543 D3 0.00628 -0.00000 0.00000 0.00000 0.00000 0.00629 D4 -3.10944 0.00000 0.00000 0.00002 0.00002 -3.10942 D5 1.14842 -0.00000 0.00000 -0.00002 -0.00002 1.14840 D6 -0.95340 -0.00000 0.00000 -0.00002 -0.00002 -0.95343 D7 -3.03070 0.00000 0.00000 -0.00002 -0.00002 -3.03072 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07641 0.00000 0.00000 -0.00001 -0.00001 3.07641 D10 -0.00874 -0.00000 0.00000 -0.00001 -0.00001 -0.00874 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-0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00002 -0.00002 3.11707 D122 0.00082 -0.00000 0.00000 -0.00001 -0.00001 0.00081 D123 -0.01925 0.00000 0.00000 -0.00002 -0.00002 -0.01927 D124 -3.13552 -0.00000 0.00000 -0.00001 -0.00001 -3.13553 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.276220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905030 8.064147 6.675641 2 9 0 -1.752093 11.004230 3.035872 3 9 0 2.296280 9.258830 -0.100054 4 8 0 1.182297 8.323108 4.443751 5 7 0 1.088913 11.261524 5.002177 6 7 0 2.345412 11.046979 5.440377 7 7 0 2.230262 12.965910 4.247769 8 7 0 -0.469163 7.321289 6.504810 9 7 0 3.560785 4.031990 12.060246 10 6 0 2.985883 12.095690 4.963127 11 6 0 1.043438 12.403306 4.290510 12 6 0 0.041226 10.303142 5.229395 13 6 0 0.060698 9.131449 4.219252 14 6 0 -1.251245 8.299392 4.378397 15 6 0 -1.236386 7.070994 3.468101 16 6 0 -1.416646 7.872512 5.805712 17 6 0 -2.172789 7.350814 8.051001 18 6 0 -0.872588 7.022458 7.785875 19 6 0 2.813046 4.542655 11.337375 20 6 0 0.073906 6.393668 8.712170 21 6 0 -0.174371 6.353327 10.086962 22 6 0 0.717529 5.746465 10.949457 23 6 0 1.888257 5.170158 10.448239 24 6 0 2.150212 5.213620 9.076975 25 6 0 1.249515 5.820099 8.221411 26 6 0 0.169063 9.642203 2.794989 27 6 0 1.207069 9.217028 1.972967 28 6 0 1.289256 9.684053 0.674055 29 6 0 0.369433 10.570402 0.144965 30 6 0 -0.666736 11.007064 0.957917 31 6 0 -0.744691 10.537925 2.253336 32 1 0 4.037304 12.242138 5.144365 33 1 0 0.133844 12.770065 3.844068 34 1 0 1.064435 7.914952 5.314785 35 1 0 -2.087825 8.945222 4.109650 36 1 0 -2.732612 7.191676 8.956010 37 1 0 -1.064075 6.817183 10.490064 38 1 0 0.522130 5.721183 12.011694 39 1 0 3.056781 4.769736 8.691814 40 1 0 1.444471 5.849684 7.159644 41 1 0 1.945700 8.532875 2.358627 42 1 0 0.472405 10.911563 -0.874161 43 1 0 -1.409259 11.707150 0.604474 44 1 0 -0.910968 10.826178 5.183080 45 1 0 0.174153 9.901041 6.231369 46 1 0 -0.369863 6.455020 3.699023 47 1 0 -2.138631 6.478003 3.608780 48 1 0 -1.178092 7.372910 2.423896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818845 0.000000 3 F 8.625018 5.410154 0.000000 4 O 4.664187 4.216773 4.771026 0.000000 5 N 5.382869 3.464660 5.612600 2.992465 0.000000 6 N 6.163627 4.751107 5.822050 3.124992 1.347901 7 N 7.502870 4.601742 5.714050 4.763638 2.185575 8 N 2.552345 5.219529 7.417949 2.824700 4.495660 9 N 9.330542 12.580864 13.296305 9.059907 10.401570 10 C 7.340906 5.230107 5.844581 4.213674 2.072644 11 C 6.333052 3.368460 5.543861 4.085435 1.346181 12 C 3.973053 2.918743 5.880381 2.416571 1.437975 13 C 3.996063 2.862500 4.865229 1.400642 2.491469 14 C 2.840365 3.060942 5.793270 2.434536 3.826182 15 C 3.749538 3.990378 5.477051 2.893045 5.031992 16 C 1.734585 4.194305 7.112367 2.968583 4.290560 17 C 1.713661 6.218999 9.489615 5.021376 5.935292 18 C 2.539401 6.260237 8.788114 4.133284 5.437476 19 C 8.174904 11.467667 12.382412 8.029522 9.394177 20 C 3.976432 7.537368 9.529081 4.813593 6.204056 21 C 4.692601 8.592902 10.877562 6.129145 7.179228 22 C 6.063010 9.816718 11.701319 7.012797 8.119357 23 C 6.751538 10.110971 11.320345 6.818604 8.209950 24 C 6.280715 9.233313 10.030101 5.663263 7.369361 25 C 4.968440 7.923047 9.064621 4.532140 6.324426 26 C 5.196130 2.367273 3.612935 2.342022 2.887906 27 C 6.352451 3.616697 2.342123 2.627638 3.656506 28 C 7.499011 4.070730 1.339461 4.009266 4.610985 29 C 7.723545 3.611983 2.343714 4.918398 4.958610 30 C 6.809044 2.344334 3.599318 4.772167 4.416230 31 C 5.508486 1.358183 4.052410 3.662869 3.382577 32 H 8.245993 6.284526 6.279747 4.899053 3.110438 33 H 6.276800 2.707049 5.706225 4.608068 2.128161 34 H 4.198909 4.761293 5.713487 0.969116 3.361230 35 H 2.833448 2.346322 6.086076 3.345497 4.031566 36 H 2.447655 7.109502 10.562915 6.080061 6.841091 37 H 4.415184 8.577278 11.375597 6.623587 7.382712 38 H 6.760796 10.660584 12.741938 8.029919 8.952650 39 H 7.103611 9.694528 9.900872 5.846896 7.721997 40 H 4.904718 7.334361 8.065424 3.682749 5.836874 41 H 6.510445 4.498880 2.587475 2.230365 3.894607 42 H 8.747248 4.499481 2.580173 5.956864 5.918944 43 H 7.236565 2.554081 4.496849 5.736545 5.077326 44 H 3.719251 2.312941 6.376090 3.345703 2.054697 45 H 3.612883 3.890842 6.708410 2.588784 2.049052 46 H 4.228075 4.800587 5.422421 2.540389 5.189289 47 H 3.536787 4.578685 6.415363 3.889750 5.936385 48 H 4.640847 3.726992 4.690232 3.248712 5.187308 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789114 6.651532 0.000000 9 N 9.721619 11.942363 7.610706 0.000000 10 C 1.318243 1.356460 6.091719 10.757457 0.000000 11 C 2.203849 1.314116 5.746127 11.695502 2.078493 12 C 2.430448 3.584103 3.283082 9.918426 3.457619 13 C 3.221851 4.405782 2.963310 9.986806 4.230459 14 C 4.648976 5.823602 2.467786 10.018841 5.719007 15 C 5.703298 6.882991 3.142113 10.299192 6.731287 16 C 4.935969 6.455217 1.300118 8.868124 6.158527 17 C 6.394618 8.085836 2.300852 7.743547 7.659029 18 C 5.661595 7.580929 1.375929 6.846017 6.970896 19 C 8.792013 11.025125 6.468956 1.158635 9.884799 20 C 6.125168 8.232564 2.455167 5.380098 7.419434 21 C 7.068976 9.143559 3.722320 4.820151 8.319593 22 C 7.816356 9.966011 4.862428 3.501054 9.016332 23 C 7.734643 9.966772 5.073010 2.586763 8.902485 24 C 6.876847 9.133763 4.233135 3.505121 8.061326 25 C 6.021247 8.234944 2.855547 4.824517 7.281101 26 C 3.702427 4.172067 4.422300 11.350033 4.319131 27 C 4.082583 4.502863 5.190489 11.583515 4.515743 28 C 5.068615 4.942420 6.532411 12.913211 5.204871 29 C 5.672126 5.102367 7.190800 13.960999 5.690958 30 C 5.400655 4.801333 6.662731 13.776259 5.528873 31 C 4.468233 4.327034 5.338323 12.531552 4.866907 32 H 2.092493 2.143159 6.809832 10.745372 1.076930 33 H 3.226183 2.143898 6.093629 12.474112 3.137069 34 H 3.386188 5.292434 2.029906 8.173763 4.614564 35 H 5.083483 5.901769 3.315722 10.920560 6.032942 36 H 7.280753 8.952063 3.338920 7.695892 8.526058 37 H 7.417217 9.360862 4.060824 5.622465 8.649383 38 H 8.652783 10.755571 5.819688 3.476946 9.817673 39 H 7.105046 9.360018 4.870904 3.484914 8.220568 40 H 5.547923 7.728981 2.501285 5.639034 6.798031 41 H 3.997208 4.827177 4.948771 10.816094 4.534209 42 H 6.587859 5.791768 8.259893 14.972158 6.464802 43 H 6.157868 5.301339 7.411715 14.657563 6.202104 44 H 3.273983 3.914152 3.771791 10.651431 4.104326 45 H 2.579381 4.189949 2.672778 8.938168 3.785598 46 H 5.611695 7.032316 2.938149 9.551499 6.684022 47 H 6.658598 7.847832 3.447498 10.483016 7.723556 48 H 5.917180 6.798900 4.142354 11.246242 6.789038 11 12 13 14 15 11 C 0.000000 12 C 2.509307 0.000000 13 C 3.417002 1.547137 0.000000 14 C 4.702702 2.531737 1.561679 0.000000 15 C 5.857261 3.896310 2.547965 1.528994 0.000000 16 C 5.373634 2.892317 2.506855 1.498937 2.477771 17 C 7.071993 4.645382 4.779270 3.903468 4.685949 18 C 6.696436 4.258349 4.247312 3.658531 4.333344 19 C 10.704188 8.841585 8.905062 8.891508 9.204122 20 C 7.523750 5.235913 5.261362 4.916239 5.447559 21 C 8.466649 6.264461 6.496402 6.126544 6.741827 22 C 9.421323 7.344373 7.562090 7.319313 7.844925 23 C 9.536759 7.549529 7.604741 7.516087 7.880286 24 C 8.707857 6.719742 6.581256 6.570277 6.810165 25 C 7.670271 5.523567 5.328752 5.212433 5.508030 26 C 3.259571 2.525770 1.516950 2.515471 3.006573 27 C 3.943368 3.625350 2.523349 3.559699 3.579296 28 C 4.531392 4.763609 3.792512 4.700381 4.584063 29 C 4.582507 5.102017 4.331942 5.070112 5.086034 30 C 3.997545 4.386598 3.831892 4.401457 4.702996 31 C 3.290461 3.087024 2.547872 3.127860 3.706349 32 H 3.117414 4.442473 5.132798 6.640836 7.573796 33 H 1.077583 2.830798 3.658639 4.710721 5.873524 34 H 4.603792 2.599558 1.920299 2.527250 3.068597 35 H 4.668604 2.762360 2.159362 1.090498 2.156215 36 H 7.948996 5.591338 5.831139 4.937208 5.689499 37 H 8.607023 6.406890 6.778202 6.291617 7.028661 38 H 10.224441 8.199097 8.518508 8.249802 8.826513 39 H 9.038607 7.190307 6.928555 7.044369 7.142426 40 H 7.165383 5.052548 4.618518 4.582935 4.722931 41 H 4.418878 3.873264 2.715409 3.788726 3.673377 42 H 5.406034 6.148942 5.411207 6.114227 6.043606 43 H 4.481877 5.046290 4.675642 5.087266 5.451989 44 H 2.665280 1.087376 2.178350 2.673565 4.141069 45 H 3.283888 1.087799 2.157257 2.833821 4.199337 46 H 6.142425 4.161620 2.760307 2.154088 1.087939 47 H 6.760143 4.691467 3.500071 2.167308 1.088795 48 H 5.807265 4.236015 2.801850 2.164208 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222529 1.366980 0.000000 19 C 7.718648 6.598831 5.687396 0.000000 20 C 3.585558 2.530003 1.466033 4.221473 0.000000 21 C 4.709593 3.022216 2.496045 3.710354 1.397613 22 C 5.960948 4.396468 3.763627 2.447617 2.416315 23 C 6.306993 5.195586 4.259280 1.428130 2.793346 24 C 5.522078 4.930372 3.751820 2.449275 2.415914 25 C 4.142030 3.752905 2.477636 3.712913 1.397097 26 C 3.835457 6.193577 5.732106 10.294094 6.750931 27 C 4.835446 7.200604 6.552176 10.588723 7.394071 28 C 6.077622 8.476384 7.895292 11.935757 8.770120 29 C 6.520180 8.906966 8.515517 12.945077 9.535694 30 C 5.821417 8.120849 7.908253 12.713403 9.053199 31 C 4.491695 6.768313 6.556207 11.450787 7.717610 32 H 7.019728 8.422520 7.637386 9.956617 7.914693 33 H 5.498918 7.237895 7.041714 11.446311 8.022497 34 H 2.529541 4.276067 3.264182 7.120506 3.851970 35 H 2.116085 4.252482 4.323015 9.779629 5.689175 36 H 3.481333 1.075997 2.203983 6.591095 2.927938 37 H 4.814683 2.731856 2.718721 4.574220 2.152969 38 H 6.848450 5.060176 4.636389 2.663068 3.397057 39 H 6.161847 5.866943 4.619029 2.666451 3.396338 40 H 3.756455 4.016526 2.671390 4.586366 2.141192 41 H 4.860437 7.124770 6.299137 9.863674 6.960412 42 H 7.577932 9.966669 9.588032 13.970082 10.605090 43 H 6.461995 8.660912 8.591093 13.577666 9.806509 44 H 3.060641 4.679243 4.609154 9.551245 5.750791 45 H 2.612806 3.914442 3.434879 7.857948 4.297219 46 H 2.746485 4.795070 4.156570 8.493083 5.033124 47 H 2.700450 4.527283 4.398570 9.380611 5.563005 48 H 3.426834 5.714387 5.382097 10.168069 6.486047 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405171 1.397839 0.000000 24 C 2.778973 2.417166 1.396737 0.000000 25 C 2.406671 2.780408 2.406071 1.382412 0.000000 26 C 8.006716 9.053891 9.029233 7.937294 6.724723 27 C 8.714704 9.636485 9.416550 8.208759 7.112242 28 C 10.091519 11.018864 10.782798 9.556939 8.479050 29 C 10.813082 11.837593 11.731450 10.566319 9.411105 30 C 10.258613 11.376334 11.430821 10.364280 9.128799 31 C 8.899540 10.035871 10.144051 9.126376 7.864646 32 H 8.766160 9.322756 9.097384 8.272037 7.647389 33 H 8.957859 10.007907 10.220158 9.410043 8.289021 34 H 5.171748 6.047496 5.879194 4.757118 3.587636 35 H 6.790249 8.055125 8.380815 7.520647 6.149050 36 H 2.920013 4.238625 5.259821 5.269660 4.275301 37 H 1.081308 2.128754 3.380933 3.860036 3.390231 38 H 2.142268 1.080354 2.148097 3.394237 3.860715 39 H 3.859345 3.394562 2.147281 1.080393 2.142604 40 H 3.382823 3.860283 3.387264 2.139815 1.079922 41 H 8.304956 9.114541 8.760879 7.496365 6.497389 42 H 11.888736 12.904894 12.773610 11.589077 10.452575 43 H 10.959285 12.127311 12.268072 11.252513 9.987200 44 H 6.678100 7.855355 8.218767 7.485589 6.241792 45 H 5.251032 6.310002 6.565166 5.828739 4.665914 46 H 6.391738 7.365682 7.232005 6.067473 4.845359 47 H 6.770576 7.910648 8.043911 7.063569 5.760967 48 H 7.795485 8.883912 8.868185 7.746199 6.474232 26 27 28 29 30 26 C 0.000000 27 C 1.390666 0.000000 28 C 2.398947 1.382765 0.000000 29 C 2.815019 2.423808 1.382615 0.000000 30 C 2.436440 2.783110 2.378411 1.387520 0.000000 31 C 1.389479 2.373340 2.712962 2.384860 1.379956 32 H 5.219436 5.217211 5.837743 6.421992 6.417144 33 H 3.299292 4.156550 4.572464 4.310149 3.475481 34 H 3.183467 3.589359 4.971583 5.853331 5.616085 35 H 2.703268 3.936447 4.873793 4.939438 4.025432 36 H 7.237609 8.269585 9.538247 9.933428 9.099150 37 H 8.289483 9.135551 10.493385 11.097868 10.419923 38 H 10.022309 10.652047 12.034736 12.820199 12.310155 39 H 8.176331 8.266968 9.568653 10.673247 10.610467 40 H 5.921155 6.188456 7.535870 8.523298 8.337696 41 H 2.139499 1.078135 2.143341 3.396532 3.861142 42 H 3.894349 3.393717 2.137990 1.079635 2.159461 43 H 3.399039 3.862467 3.373388 2.160345 1.079992 44 H 2.875977 4.168966 5.145556 5.204561 4.236080 45 H 3.446117 4.434950 5.672237 6.126214 5.453409 46 H 3.356465 3.618656 4.725438 5.487646 5.321927 47 H 3.999983 4.622969 5.535501 5.919132 5.450316 48 H 2.665000 3.048459 3.806722 4.220464 3.951918 31 32 33 34 35 31 C 0.000000 32 H 5.842077 0.000000 33 H 2.878316 4.148069 0.000000 34 H 4.418755 5.252764 5.157629 0.000000 35 H 2.790450 7.032602 4.431226 3.528534 0.000000 36 H 7.750810 9.266476 8.091165 5.310293 5.194024 37 H 9.043761 9.166826 9.002281 5.702557 6.803403 38 H 10.955883 10.101460 10.795722 7.067906 8.924606 39 H 9.443368 8.329623 9.800483 5.026545 8.055923 40 H 7.130490 7.186627 7.784758 2.795221 5.600173 41 H 3.357009 5.088593 4.841811 3.146002 4.416495 42 H 3.376709 7.120505 5.082356 6.901684 5.937983 43 H 2.127789 7.110687 3.742449 6.533526 4.513862 44 H 2.948583 5.147022 2.581334 3.520625 2.464800 45 H 4.132147 4.646100 3.732577 2.361626 3.245277 46 H 4.347484 7.416392 6.336762 2.607547 3.053050 47 H 4.501473 8.586352 6.693993 3.903192 2.518059 48 H 3.199100 7.636144 5.733005 3.698646 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297299 0.000000 38 H 4.700308 2.456139 0.000000 39 H 6.281136 4.940364 4.283842 0.000000 40 H 4.740875 4.280252 4.940608 2.472525 0.000000 41 H 8.198225 8.838700 10.154499 7.450167 5.522727 42 H 10.988265 12.176630 13.892004 11.657999 9.545132 43 H 9.585871 11.034302 13.026386 11.553281 9.242507 44 H 5.546439 6.652785 8.645502 8.045790 5.849819 45 H 4.818051 5.401840 7.141740 6.379156 4.346135 46 H 5.810436 6.836032 8.392536 6.285701 3.954003 47 H 5.427248 6.972932 8.846547 7.466440 5.083507 48 H 6.716985 8.086093 9.876478 7.999842 5.623643 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521899 0.000000 44 H 4.625725 6.213790 4.689141 0.000000 45 H 4.473073 7.183221 6.118102 1.769824 0.000000 46 H 3.387621 6.440823 6.183967 4.647822 4.310892 47 H 4.739951 6.824274 6.074686 4.784580 4.893274 48 H 3.332845 5.111104 4.706311 4.428263 4.766221 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766835 1.768457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704343 0.0655752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3097070516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2699045088 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000087 -0.000014 0.000008 Rot= 1.000000 0.000000 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001425 -0.000002611 -0.000001911 2 9 -0.000001640 -0.000000897 0.000001084 3 9 0.000002117 0.000001880 0.000001617 4 8 0.000000303 0.000001569 -0.000004510 5 7 -0.000004268 -0.000001933 0.000000497 6 7 0.000000928 -0.000000800 0.000003006 7 7 0.000000510 -0.000000791 0.000001885 8 7 0.000001419 -0.000002154 -0.000002590 9 7 -0.000003947 0.000001103 -0.000000978 10 6 -0.000003588 0.000005982 0.000000221 11 6 0.000000605 0.000003283 -0.000000583 12 6 -0.000002216 -0.000002616 -0.000000636 13 6 0.000001631 0.000001682 0.000002799 14 6 0.000000893 0.000000342 0.000000373 15 6 0.000002147 -0.000000157 -0.000001391 16 6 -0.000002033 0.000000183 -0.000000402 17 6 -0.000001017 -0.000001564 -0.000001945 18 6 -0.000001997 -0.000000132 0.000000836 19 6 0.000005755 -0.000001956 0.000004870 20 6 -0.000002407 0.000001016 0.000000441 21 6 -0.000001230 -0.000001482 0.000000400 22 6 -0.000002365 -0.000000034 -0.000000302 23 6 -0.000006047 0.000001138 0.000001610 24 6 0.000001332 -0.000000810 -0.000000690 25 6 0.000000100 0.000001380 -0.000001386 26 6 0.000000647 -0.000000210 0.000002490 27 6 0.000002995 0.000000932 -0.000001333 28 6 0.000000228 0.000001964 -0.000000432 29 6 0.000001054 0.000000610 0.000001357 30 6 0.000002130 0.000000811 -0.000002897 31 6 0.000001789 0.000000201 -0.000001347 32 1 -0.000003638 0.000000819 0.000002071 33 1 -0.000000132 0.000000278 0.000001814 34 1 -0.000000592 -0.000000379 0.000002659 35 1 0.000000888 -0.000001287 -0.000001393 36 1 -0.000001278 -0.000001543 -0.000001639 37 1 -0.000001154 -0.000002057 -0.000001310 38 1 -0.000001357 -0.000000782 -0.000000725 39 1 0.000001019 0.000000091 0.000000423 40 1 0.000000533 0.000000042 -0.000001432 41 1 0.000001901 0.000000449 0.000001468 42 1 0.000001867 0.000000668 0.000001886 43 1 0.000002413 -0.000001203 0.000000543 44 1 0.000000364 -0.000000173 -0.000000139 45 1 -0.000001533 -0.000000006 -0.000001546 46 1 0.000001994 0.000000007 -0.000000575 47 1 0.000001242 -0.000000873 -0.000001268 48 1 0.000002208 0.000000020 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004824 RMS 0.000000904 Search for a local minimum. Step number 232 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 DE= 4.71D-10 DEPred=-1.28D-11 R=-3.69D+01 Trust test=-3.69D+01 RLast= 2.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00052 0.00213 0.00279 0.00309 Eigenvalues --- 0.00463 0.00663 0.00711 0.00799 0.01150 Eigenvalues --- 0.01346 0.01388 0.01543 0.01718 0.01784 Eigenvalues --- 0.01852 0.01893 0.02013 0.02059 0.02103 Eigenvalues --- 0.02140 0.02150 0.02166 0.02185 0.02204 Eigenvalues --- 0.02256 0.02275 0.02352 0.02384 0.02607 Eigenvalues --- 0.02752 0.03077 0.03480 0.03742 0.03940 Eigenvalues --- 0.04350 0.04616 0.04720 0.05043 0.05148 Eigenvalues --- 0.05405 0.05554 0.05670 0.05871 0.06250 Eigenvalues --- 0.07314 0.07655 0.07853 0.08280 0.08872 Eigenvalues --- 0.10885 0.12056 0.12195 0.13417 0.13771 Eigenvalues --- 0.14013 0.14100 0.14210 0.14756 0.14907 Eigenvalues --- 0.15268 0.15517 0.15834 0.15862 0.16271 Eigenvalues --- 0.16584 0.17062 0.18088 0.18431 0.18753 Eigenvalues --- 0.19937 0.20737 0.20910 0.21202 0.21651 Eigenvalues --- 0.21932 0.22361 0.22701 0.22987 0.23495 Eigenvalues --- 0.24138 0.24269 0.24793 0.24988 0.25957 Eigenvalues --- 0.26798 0.28112 0.28653 0.29475 0.30023 Eigenvalues --- 0.30648 0.31948 0.32431 0.33696 0.35052 Eigenvalues --- 0.35554 0.36749 0.36992 0.37528 0.38930 Eigenvalues --- 0.39898 0.40851 0.41544 0.42042 0.42531 Eigenvalues --- 0.43700 0.44630 0.45317 0.45672 0.46393 Eigenvalues --- 0.46659 0.47180 0.47701 0.47855 0.48428 Eigenvalues --- 0.48832 0.49155 0.49302 0.50426 0.50607 Eigenvalues --- 0.51823 0.52685 0.52994 0.53750 0.55521 Eigenvalues --- 0.57333 0.58286 0.58883 0.60460 0.61335 Eigenvalues --- 0.62067 0.63324 0.63580 0.64483 0.70532 Eigenvalues --- 0.72782 0.75016 1.33658 Eigenvalue 1 is 7.27D-09 Eigenvector: D61 D62 D60 D63 D58 1 -0.23544 -0.23468 -0.23243 0.22308 -0.21726 D59 D65 D57 D67 D55 1 -0.21650 0.21573 -0.21424 0.21060 -0.20337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.11532855D-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= 1.00000000D-04 Quartic linear search produced a step of -0.97984. Iteration 1 RMS(Cart)= 0.00009939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00001 -0.00000 -0.00001 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56659 0.00000 0.00001 -0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 0.00001 0.00000 2.53122 R5 2.64683 -0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83136 0.00000 0.00001 0.00000 0.00001 1.83137 R7 2.54716 0.00000 0.00001 -0.00000 0.00000 2.54717 R8 2.54391 0.00000 0.00001 -0.00000 0.00000 2.54391 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00001 2.49113 R11 2.56334 -0.00000 -0.00001 0.00000 -0.00001 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00001 0.00000 0.00001 2.60014 R15 2.18950 -0.00000 -0.00000 0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00001 0.00000 -0.00000 2.03510 R17 2.03634 -0.00000 -0.00000 -0.00000 -0.00001 2.03633 R18 2.92367 -0.00000 -0.00001 -0.00000 -0.00001 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00001 -0.00001 2.05483 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95114 -0.00000 0.00000 0.00001 0.00001 2.95115 R22 2.86662 -0.00000 -0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88937 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00001 -0.00001 2.58321 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03333 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69878 0.00000 0.00001 -0.00000 0.00001 2.69878 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64013 0.00000 0.00001 0.00000 0.00001 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04338 -0.00000 -0.00000 -0.00000 -0.00001 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63945 0.00000 0.00001 0.00000 0.00001 2.63946 R40 2.61238 0.00000 0.00001 0.00000 0.00001 2.61239 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62574 -0.00000 -0.00000 -0.00001 -0.00001 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61304 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00001 -0.00000 -0.00001 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04089 -0.00000 -0.00001 -0.00000 -0.00001 2.04088 A1 1.56067 0.00000 0.00000 0.00000 0.00001 1.56068 A2 1.86475 -0.00000 -0.00000 0.00001 0.00001 1.86475 A3 1.91597 -0.00000 -0.00000 -0.00000 -0.00001 1.91596 A4 2.11967 0.00000 -0.00000 0.00001 0.00001 2.11967 A5 2.24491 0.00000 0.00001 -0.00000 0.00000 2.24491 A6 1.78092 -0.00000 -0.00000 0.00000 -0.00000 1.78092 A7 1.78369 -0.00000 -0.00000 -0.00001 -0.00001 1.78368 A8 1.95957 -0.00000 -0.00000 0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00001 -0.00000 0.00000 2.01601 A10 2.11952 -0.00000 -0.00001 0.00000 -0.00001 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00001 0.00001 1.92817 A13 2.13674 -0.00000 -0.00000 -0.00001 -0.00001 2.13673 A14 2.21824 -0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97404 0.00000 0.00000 0.00000 0.00001 1.97405 A16 1.88672 -0.00000 -0.00001 0.00000 -0.00000 1.88672 A17 1.87851 0.00000 0.00000 0.00000 0.00001 1.87851 A18 1.92569 0.00000 0.00000 -0.00001 -0.00000 1.92569 A19 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 -0.00000 -0.00000 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000530 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-4.951853D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904977 8.064336 6.675723 2 9 0 -1.752096 11.004170 3.035808 3 9 0 2.296422 9.258842 -0.099971 4 8 0 1.182289 8.323115 4.443788 5 7 0 1.088830 11.261568 5.002149 6 7 0 2.345338 11.047060 5.440343 7 7 0 2.230130 12.966000 4.247750 8 7 0 -0.469190 7.321256 6.504818 9 7 0 3.560808 4.031832 12.060123 10 6 0 2.985775 12.095799 4.963099 11 6 0 1.043322 12.403364 4.290506 12 6 0 0.041167 10.303157 5.229364 13 6 0 0.060687 9.131442 4.219257 14 6 0 -1.251253 8.299371 4.378409 15 6 0 -1.236368 7.070951 3.468147 16 6 0 -1.416655 7.872534 5.805736 17 6 0 -2.172747 7.350995 8.051082 18 6 0 -0.872589 7.022514 7.785917 19 6 0 2.813072 4.542545 11.337283 20 6 0 0.073900 6.393673 8.712184 21 6 0 -0.174319 6.353354 10.086984 22 6 0 0.717584 5.746449 10.949447 23 6 0 1.888258 5.170073 10.448184 24 6 0 2.150159 5.213505 9.076903 25 6 0 1.249456 5.820031 8.221372 26 6 0 0.169084 9.642172 2.794989 27 6 0 1.207130 9.217016 1.973006 28 6 0 1.289356 9.684043 0.674100 29 6 0 0.369536 10.570371 0.144975 30 6 0 -0.666668 11.007017 0.957888 31 6 0 -0.744661 10.537879 2.253304 32 1 0 4.037192 12.242266 5.144328 33 1 0 0.133715 12.770102 3.844082 34 1 0 1.064404 7.914941 5.314815 35 1 0 -2.087836 8.945183 4.109639 36 1 0 -2.732545 7.191956 8.956121 37 1 0 -1.063986 6.817247 10.490118 38 1 0 0.522234 5.721185 12.011692 39 1 0 3.056687 4.769560 8.691709 40 1 0 1.444363 5.849594 7.159594 41 1 0 1.945758 8.532873 2.358694 42 1 0 0.472537 10.911535 -0.874145 43 1 0 -1.409186 11.707091 0.604422 44 1 0 -0.911037 10.826164 5.183016 45 1 0 0.174075 9.901081 6.231349 46 1 0 -0.369879 6.454955 3.699139 47 1 0 -2.138641 6.477992 3.608782 48 1 0 -1.177994 7.372847 2.423941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818790 0.000000 3 F 8.625046 5.410154 0.000000 4 O 4.664144 4.216762 4.771019 0.000000 5 N 5.382716 3.464623 5.612559 2.992492 0.000000 6 N 6.163490 4.751062 5.821958 3.125009 1.347902 7 N 7.502712 4.601706 5.714026 4.763695 2.185583 8 N 2.552339 5.219553 7.417957 2.824703 4.495721 9 N 9.330554 12.580886 13.296172 9.059857 10.401671 10 C 7.340758 5.230059 5.844503 4.213715 2.072647 11 C 6.332889 3.368437 5.543877 4.085492 1.346181 12 C 3.972913 2.918715 5.880356 2.416580 1.437976 13 C 3.996010 2.862489 4.865231 1.400643 2.491473 14 C 2.840369 3.060941 5.793312 2.434536 3.826180 15 C 3.749615 3.990376 5.477128 2.893042 5.031996 16 C 1.734580 4.194301 7.112395 2.968575 4.290543 17 C 1.713659 6.218971 9.489626 5.021339 5.935188 18 C 2.539395 6.260244 8.788118 4.133269 5.437473 19 C 8.174916 11.467687 12.382293 8.029473 9.394265 20 C 3.976430 7.537386 9.529054 4.813572 6.204099 21 C 4.692618 8.592936 10.877522 6.129111 7.179252 22 C 6.063025 9.816753 11.701251 7.012756 8.119404 23 C 6.751542 10.110993 11.320256 6.818565 8.210037 24 C 6.280709 9.233321 10.030012 5.663231 7.369471 25 C 4.968425 7.923048 9.064564 4.532116 6.324518 26 C 5.196106 2.367269 3.612935 2.342016 2.887894 27 C 6.352451 3.616695 2.342123 2.627630 3.656486 28 C 7.499023 4.070728 1.339464 4.009256 4.610944 29 C 7.723555 3.611982 2.343715 4.918386 4.958555 30 C 6.809040 2.344336 3.599317 4.772156 4.416177 31 C 5.508463 1.358185 4.052409 3.662860 3.382538 32 H 8.245846 6.284472 6.279632 4.899079 3.110437 33 H 6.276629 2.707048 5.706295 4.608129 2.128154 34 H 4.198853 4.761290 5.713480 0.969119 3.361290 35 H 2.833442 2.346330 6.086125 3.345496 4.031553 36 H 2.447652 7.109456 10.562922 6.080016 6.840946 37 H 4.415211 8.577328 11.375575 6.623555 7.382710 38 H 6.760822 10.660629 12.741866 8.029874 8.952686 39 H 7.103604 9.694533 9.900772 5.846874 7.722142 40 H 4.904689 7.334345 8.065374 3.682742 5.836989 41 H 6.510445 4.498879 2.587475 2.230359 3.894606 42 H 8.747265 4.499478 2.580174 5.956852 5.918883 43 H 7.236556 2.554080 4.496846 5.736530 5.077261 44 H 3.719094 2.312914 6.376068 3.345703 2.054692 45 H 3.612708 3.890812 6.708385 2.588792 2.049057 46 H 4.228105 4.800613 5.422562 2.540423 5.189335 47 H 3.536931 4.578646 6.415431 3.889768 5.936383 48 H 4.640934 3.726994 4.690274 3.248651 5.187273 6 7 8 9 10 6 N 0.000000 7 N 2.262274 0.000000 8 N 4.789185 6.651603 0.000000 9 N 9.721742 11.942497 7.610690 0.000000 10 C 1.318247 1.356456 6.091793 10.757600 0.000000 11 C 2.203845 1.314116 5.746190 11.695607 2.078485 12 C 2.430454 3.584112 3.283136 9.918500 3.457626 13 C 3.221843 4.405807 2.963331 9.986793 4.230467 14 C 4.648974 5.823618 2.467781 10.018809 5.719015 15 C 5.703298 6.883022 3.142067 10.299087 6.731305 16 C 4.935961 6.455212 1.300121 8.868117 6.158522 17 C 6.394524 8.085724 2.300852 7.743572 7.658926 18 C 5.661602 7.580932 1.375933 6.846023 6.970903 19 C 8.792121 11.025240 6.468941 1.158634 9.884923 20 C 6.125225 8.232617 2.455162 5.380104 7.419494 21 C 7.069004 9.143584 3.722325 4.820157 8.319619 22 C 7.816411 9.966066 4.862425 3.501062 9.016390 23 C 7.734751 9.966883 5.072996 2.586767 8.902606 24 C 6.876992 9.133909 4.233110 3.505123 8.061489 25 C 6.021371 8.235064 2.855518 4.824522 7.281237 26 C 3.702389 4.172081 4.422316 11.349996 4.319112 27 C 4.082523 4.502873 5.190499 11.583430 4.515708 28 C 5.068528 4.942395 6.532420 12.913113 5.204797 29 C 5.672031 5.102314 7.190814 13.960926 5.690866 30 C 5.400572 4.801275 6.662752 13.776225 5.528788 31 C 4.468173 4.327004 5.338344 12.531536 4.866853 32 H 2.092490 2.143156 6.809902 10.745529 1.076928 33 H 3.226174 2.143893 6.093680 12.474200 3.137057 34 H 3.386254 5.292518 2.029896 8.173722 4.614645 35 H 5.083472 5.901769 3.315725 10.920549 6.032935 36 H 7.280619 8.951898 3.338919 7.695940 8.525906 37 H 7.417211 9.360850 4.060840 5.622470 8.649370 38 H 8.652819 10.755606 5.819692 3.476951 9.817709 39 H 7.105237 9.360214 4.870878 3.484909 8.220787 40 H 5.548084 7.729134 2.501241 5.639041 6.798207 41 H 3.997169 4.827216 4.948771 10.815982 4.534204 42 H 6.587754 5.791698 8.259906 14.972075 6.464694 43 H 6.157777 5.301256 7.411735 14.657542 6.202003 44 H 3.273987 3.914148 3.771839 10.651522 4.104324 45 H 2.579406 4.189959 2.672840 8.938269 3.785617 46 H 5.611739 7.032406 2.938056 9.551328 6.684095 47 H 6.658608 7.847846 3.447489 10.482966 7.723572 48 H 5.917127 6.798894 4.142296 11.246094 6.789004 11 12 13 14 15 11 C 0.000000 12 C 2.509310 0.000000 13 C 3.417034 1.547131 0.000000 14 C 4.702718 2.531725 1.561684 0.000000 15 C 5.857294 3.896298 2.547968 1.528991 0.000000 16 C 5.373623 2.892296 2.506851 1.498936 2.477773 17 C 7.071878 4.645295 4.779236 3.903472 4.685992 18 C 6.696429 4.258348 4.247310 3.658533 4.333338 19 C 10.704278 8.841651 8.905049 8.891480 9.204027 20 C 7.523789 5.235950 5.261363 4.916230 5.447516 21 C 8.466666 6.264491 6.496401 6.126549 6.741803 22 C 9.421365 7.344418 7.562086 7.319308 7.844877 23 C 9.536845 7.549595 7.604735 7.516063 7.880199 24 C 8.707971 6.719818 6.581249 6.570237 6.810052 25 C 7.670363 5.523631 5.328747 5.212393 5.507928 26 C 3.259608 2.525757 1.516950 2.515490 3.006595 27 C 3.943406 3.625333 2.523351 3.559731 3.579347 28 C 4.531405 4.763581 3.792510 4.700416 4.584127 29 C 4.582497 5.101984 4.331937 5.070143 5.086092 30 C 3.997524 4.386566 3.831887 4.401482 4.703038 31 C 3.290458 3.086998 2.547866 3.127878 3.706374 32 H 3.117406 4.442476 5.132794 6.640836 7.573805 33 H 1.077578 2.830793 3.658680 4.710741 5.873566 34 H 4.603868 2.599595 1.920305 2.527233 3.068559 35 H 4.668606 2.762342 2.159365 1.090496 2.156213 36 H 7.948830 5.591222 5.831091 4.937210 5.689556 37 H 8.607010 6.406907 6.778206 6.291641 7.028667 38 H 10.224469 8.199138 8.518505 8.249807 8.826478 39 H 9.038760 7.190402 6.928553 7.044321 7.142291 40 H 7.165501 5.052620 4.618514 4.582875 4.722797 41 H 4.418935 3.873257 2.715414 3.788753 3.673422 42 H 5.406013 6.148905 5.411201 6.114260 6.043669 43 H 4.481831 5.046251 4.675632 5.087286 5.452026 44 H 2.665268 1.087371 2.178339 2.673541 4.141043 45 H 3.283882 1.087797 2.157247 2.833800 4.199318 46 H 6.142509 4.161635 2.760342 2.154088 1.087939 47 H 6.760153 4.691454 3.500074 2.167304 1.088796 48 H 5.807273 4.235974 2.801811 2.164199 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425955 0.000000 18 C 2.222535 1.366976 0.000000 19 C 7.718642 6.598856 5.687403 0.000000 20 C 3.585558 2.530009 1.466033 4.221479 0.000000 21 C 4.709607 3.022235 2.496050 3.710361 1.397610 22 C 5.960955 4.396488 3.763631 2.447626 2.416314 23 C 6.306986 5.195602 4.259282 1.428135 2.793347 24 C 5.522059 4.930384 3.751821 2.449278 2.415919 25 C 4.142007 3.752909 2.477632 3.712919 1.397101 26 C 3.835464 6.193559 5.732108 10.294060 6.750926 27 C 4.835462 7.200597 6.552176 10.588646 7.394051 28 C 6.077643 8.476386 7.895295 11.935669 8.770100 29 C 6.520200 8.906969 8.515524 12.945011 9.535684 30 C 5.821433 8.120847 7.908264 12.713372 9.053203 31 C 4.491705 6.768300 6.556216 11.450772 7.717617 32 H 7.019720 8.422416 7.637392 9.956750 7.914754 33 H 5.498901 7.237771 7.041696 11.446385 8.022521 34 H 2.529517 4.276018 3.264155 7.120464 3.851943 35 H 2.116082 4.252483 4.323020 9.779620 5.689176 36 H 3.481333 1.075994 2.203979 6.591144 2.927950 37 H 4.814711 2.731874 2.718726 4.574225 2.152963 38 H 6.848467 5.060202 4.636396 2.663073 3.397058 39 H 6.161824 5.866958 4.619034 2.666449 3.396348 40 H 3.756414 4.016521 2.671384 4.586374 2.141198 41 H 4.860449 7.124759 6.299128 9.863570 6.960378 42 H 7.577954 9.966677 9.588041 13.970008 10.605079 43 H 6.462008 8.660909 8.591104 13.577647 9.806516 44 H 3.060614 4.679156 4.609156 9.551327 5.750835 45 H 2.612771 3.914325 3.434871 7.858039 4.297266 46 H 2.746455 4.795062 4.156512 8.492923 5.033022 47 H 2.700485 4.527397 4.398619 9.380573 5.563017 48 H 3.426832 5.714431 5.382081 10.167934 6.485986 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397839 0.000000 24 C 2.778978 2.417173 1.396743 0.000000 25 C 2.406673 2.780413 2.406076 1.382415 0.000000 26 C 8.006713 9.053878 9.029210 7.937266 6.724701 27 C 8.714678 9.636440 9.416492 8.208700 7.112199 28 C 10.091492 11.018817 10.782732 9.556871 8.479003 29 C 10.813073 11.837566 11.731404 10.566265 9.411067 30 C 10.258625 11.376334 11.430804 10.364251 9.128776 31 C 8.899555 10.035879 10.144046 9.126359 7.864632 32 H 8.766183 9.322813 9.097512 8.272214 7.647534 33 H 8.957867 10.007938 10.220227 9.410134 8.289092 34 H 5.171710 6.047455 5.879159 4.757091 3.587612 35 H 6.790271 8.055138 8.380807 7.520620 6.149020 36 H 2.920038 4.238658 5.259855 5.269692 4.275320 37 H 1.081305 2.128751 3.380930 3.860038 3.390230 38 H 2.142271 1.080354 2.148093 3.394240 3.860718 39 H 3.859352 3.394569 2.147287 1.080396 2.142613 40 H 3.382828 3.860290 3.387272 2.139820 1.079924 41 H 8.304908 9.114473 8.760798 7.496287 6.497334 42 H 11.888726 12.904863 12.773558 11.589017 10.452534 43 H 10.959306 12.127323 12.268064 11.252490 9.987181 44 H 6.678149 7.855420 8.218844 7.485667 6.241851 45 H 5.251064 6.310057 6.565254 5.828847 4.666006 46 H 6.391646 7.365563 7.231854 6.067300 4.845201 47 H 6.770613 7.910660 8.043879 7.063503 5.760912 48 H 7.795445 8.883842 8.868066 7.746048 6.474099 26 27 28 29 30 26 C 0.000000 27 C 1.390666 0.000000 28 C 2.398943 1.382762 0.000000 29 C 2.815014 2.423805 1.382614 0.000000 30 C 2.436436 2.783108 2.378408 1.387517 0.000000 31 C 1.389475 2.373338 2.712958 2.384856 1.379955 32 H 5.219400 5.217151 5.837640 6.421874 6.417041 33 H 3.299362 4.156629 4.572532 4.310199 3.475514 34 H 3.183466 3.589354 4.971576 5.853324 5.616081 35 H 2.703292 3.936483 4.873835 4.939481 4.025470 36 H 7.237580 8.269571 9.538241 9.933422 9.099136 37 H 8.289492 9.135538 10.493376 11.097878 10.419954 38 H 10.022299 10.652002 12.034688 12.820175 12.310162 39 H 8.176302 8.266903 9.568576 10.673183 10.610430 40 H 5.921129 6.188417 7.535825 8.523254 8.337663 41 H 2.139502 1.078136 2.143341 3.396531 3.861141 42 H 3.894343 3.393714 2.137989 1.079634 2.159456 43 H 3.399031 3.862461 3.373382 2.160341 1.079989 44 H 2.875965 4.168951 5.145531 5.204532 4.236052 45 H 3.446103 4.434933 5.672210 6.126181 5.453378 46 H 3.356534 3.618767 4.725561 5.487756 5.322011 47 H 3.999987 4.623008 5.535547 5.919161 5.450322 48 H 2.664983 3.048462 3.806755 4.220509 3.951956 31 32 33 34 35 31 C 0.000000 32 H 5.842009 0.000000 33 H 2.878357 4.148057 0.000000 34 H 4.418752 5.252836 5.157696 0.000000 35 H 2.790480 7.032589 4.431232 3.528522 0.000000 36 H 7.750783 9.266323 8.090989 5.310238 5.194020 37 H 9.043792 9.166805 9.002264 5.702519 6.803447 38 H 10.955898 10.101491 10.795742 7.067862 8.924633 39 H 9.443347 8.329864 9.800608 5.026531 8.055886 40 H 7.130465 7.186816 7.784848 2.795216 5.600119 41 H 3.357008 5.088561 4.841899 3.145994 4.416524 42 H 3.376703 7.120367 5.082395 6.901675 5.938026 43 H 2.127784 7.110569 3.742450 6.533518 4.513895 44 H 2.948560 5.147020 2.581308 3.520647 2.464769 45 H 4.132121 4.646120 3.732553 2.361667 3.245248 46 H 4.347547 7.416456 6.336852 2.607515 3.053050 47 H 4.501464 8.586366 6.693999 3.903187 2.518029 48 H 3.199113 7.636093 5.733040 3.698563 2.478231 36 37 38 39 40 36 H 0.000000 37 H 2.297312 0.000000 38 H 4.700348 2.456143 0.000000 39 H 6.281172 4.940369 4.283845 0.000000 40 H 4.740887 4.280252 4.940614 2.472536 0.000000 41 H 8.198208 8.838664 10.154427 7.450085 5.522683 42 H 10.988264 12.176640 13.891977 11.657926 9.545086 43 H 9.585855 11.034343 13.026407 11.553249 9.242473 44 H 5.546321 6.652829 8.645571 8.045881 5.849873 45 H 4.817902 5.401846 7.141787 6.379289 4.346242 46 H 5.810441 6.835966 8.392427 6.285512 3.953819 47 H 5.427385 6.973002 8.846577 7.466346 5.083412 48 H 6.717048 8.086093 9.876423 7.999659 5.623475 41 42 43 44 45 41 H 0.000000 42 H 4.275472 0.000000 43 H 4.940524 2.521894 0.000000 44 H 4.625717 6.213757 4.689106 0.000000 45 H 4.473064 7.183184 6.118063 1.769815 0.000000 46 H 3.387730 6.440939 6.184041 4.647817 4.310888 47 H 4.739997 6.824309 6.074682 4.784540 4.893266 48 H 3.332829 5.111158 4.706355 4.428223 4.766174 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766835 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395150 0.0704340 0.0655757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3120671771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2722645972 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000024 0.000026 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000049 0.000036 -0.000028 Rot= 1.000000 -0.000001 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002131 -0.000001518 -0.000002544 2 9 -0.000001609 -0.000000909 -0.000000171 3 9 0.000000523 0.000002387 0.000002452 4 8 -0.000000571 0.000001382 -0.000000567 5 7 -0.000001882 0.000000835 0.000001778 6 7 0.000002243 0.000000927 0.000001693 7 7 -0.000002285 -0.000000669 0.000004657 8 7 -0.000000645 -0.000001246 -0.000000986 9 7 -0.000001677 0.000001366 0.000000372 10 6 -0.000002625 0.000000006 0.000001508 11 6 -0.000000995 0.000001240 -0.000003162 12 6 0.000001542 -0.000001470 0.000001234 13 6 0.000001417 -0.000001157 0.000000007 14 6 0.000002372 0.000000765 -0.000000280 15 6 0.000001804 -0.000000048 -0.000000773 16 6 0.000001284 -0.000001489 0.000002047 17 6 -0.000002584 -0.000000309 -0.000001943 18 6 0.000003389 -0.000001270 -0.000003705 19 6 -0.000000682 -0.000002151 0.000001738 20 6 0.000000700 -0.000000133 -0.000002238 21 6 -0.000001803 -0.000002425 0.000000198 22 6 0.000000062 -0.000001354 -0.000000573 23 6 -0.000000895 0.000001906 -0.000001348 24 6 -0.000001529 0.000000204 0.000001765 25 6 0.000000820 0.000000005 0.000000458 26 6 0.000001397 -0.000001390 0.000004030 27 6 0.000002817 -0.000000850 0.000000471 28 6 0.000002904 0.000000784 -0.000002520 29 6 0.000001954 0.000001012 -0.000000286 30 6 0.000001467 0.000000952 -0.000001433 31 6 -0.000000381 0.000001181 -0.000000720 32 1 -0.000002259 0.000001448 0.000002472 33 1 -0.000002632 0.000001301 -0.000000013 34 1 -0.000000335 0.000000935 0.000000326 35 1 0.000000101 -0.000000270 -0.000002237 36 1 -0.000002209 -0.000002092 -0.000000415 37 1 -0.000002502 -0.000000715 -0.000000247 38 1 -0.000002079 -0.000000402 -0.000000274 39 1 -0.000000503 0.000001183 0.000000810 40 1 0.000000172 0.000000195 0.000000425 41 1 0.000001376 0.000001404 0.000001184 42 1 0.000002152 0.000000786 0.000001141 43 1 0.000000823 0.000000124 -0.000000524 44 1 -0.000001779 0.000001090 -0.000000201 45 1 -0.000000521 -0.000000160 0.000000407 46 1 0.000002210 0.000000043 -0.000000723 47 1 0.000001760 -0.000000889 -0.000001645 48 1 0.000001826 -0.000000547 -0.000001642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004657 RMS 0.000001561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003689 RMS 0.000000792 Search for a local minimum. Step number 233 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 DE= -2.14D-11 DEPred=-4.95D-10 R= 4.32D-02 Trust test= 4.32D-02 RLast= 4.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00161 0.00216 0.00244 0.00308 Eigenvalues --- 0.00642 0.00670 0.00851 0.00994 0.01203 Eigenvalues --- 0.01292 0.01527 0.01567 0.01744 0.01819 Eigenvalues --- 0.01865 0.01942 0.01986 0.02038 0.02114 Eigenvalues --- 0.02156 0.02165 0.02167 0.02187 0.02237 Eigenvalues --- 0.02278 0.02333 0.02382 0.02436 0.02627 Eigenvalues --- 0.02819 0.03206 0.03702 0.03904 0.04012 Eigenvalues --- 0.04290 0.04616 0.04735 0.05132 0.05293 Eigenvalues --- 0.05397 0.05550 0.05619 0.06163 0.06461 Eigenvalues --- 0.06908 0.07632 0.07987 0.08448 0.08639 Eigenvalues --- 0.10729 0.12106 0.12546 0.13380 0.13791 Eigenvalues --- 0.14063 0.14244 0.14614 0.14743 0.15001 Eigenvalues --- 0.15361 0.15548 0.15794 0.15872 0.16104 Eigenvalues --- 0.16651 0.17972 0.18268 0.18532 0.19474 Eigenvalues --- 0.20146 0.20849 0.21080 0.21490 0.21831 Eigenvalues --- 0.22120 0.22256 0.22793 0.23100 0.23464 Eigenvalues --- 0.24273 0.24337 0.24953 0.25153 0.26164 Eigenvalues --- 0.27097 0.28042 0.28571 0.29485 0.30533 Eigenvalues --- 0.31197 0.32334 0.32620 0.34384 0.34764 Eigenvalues --- 0.35705 0.36070 0.37253 0.38067 0.38816 Eigenvalues --- 0.40180 0.40684 0.42019 0.42317 0.43041 Eigenvalues --- 0.44495 0.44623 0.45280 0.45726 0.46284 Eigenvalues --- 0.46574 0.47005 0.47513 0.47860 0.47880 Eigenvalues --- 0.48773 0.49217 0.49263 0.50479 0.50524 Eigenvalues --- 0.51570 0.52523 0.52812 0.53567 0.55329 Eigenvalues --- 0.56352 0.58294 0.58811 0.60444 0.60988 Eigenvalues --- 0.61725 0.63210 0.63427 0.64317 0.69083 Eigenvalues --- 0.70629 0.74471 1.33876 Eigenvalue 1 is 1.40D-07 Eigenvector: D67 D63 D65 D37 D36 1 -0.28075 -0.26133 -0.26073 0.23059 0.18554 D38 D34 D81 D31 D77 1 0.17922 0.17295 -0.15141 0.13952 0.12944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.91349183D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.04661 -0.13083 1.17744 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00001 -0.00000 -0.00001 2.53121 R5 2.64683 -0.00000 -0.00000 0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00001 -0.00000 0.00000 2.54717 R8 2.54391 0.00000 0.00001 -0.00000 0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49113 -0.00000 -0.00000 0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60014 -0.00000 -0.00000 0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00001 2.03633 R18 2.92365 0.00000 -0.00000 0.00000 -0.00000 2.92365 R19 2.05483 0.00000 0.00001 0.00000 0.00001 2.05484 R20 2.05564 0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 -0.00001 0.00000 -0.00001 2.95115 R22 2.86662 -0.00000 -0.00001 0.00000 -0.00000 2.86662 R23 2.88937 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58321 0.00000 0.00001 -0.00000 0.00001 2.58322 R30 2.03333 0.00000 0.00000 -0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69878 0.00000 0.00000 -0.00000 0.00000 2.69879 R33 2.64110 0.00000 0.00000 0.00000 0.00001 2.64111 R34 2.64014 -0.00000 -0.00000 0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00001 -0.00000 0.00001 2.62573 R45 2.61304 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R48 2.62203 0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 -0.00000 2.04021 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3.13901 D97 0.00008 -0.00000 -0.00001 -0.00000 -0.00001 0.00007 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13926 -0.00000 -0.00001 -0.00000 -0.00001 3.13925 D100 0.00540 0.00000 0.00000 0.00000 0.00001 0.00540 D101 3.13458 -0.00000 -0.00002 -0.00000 -0.00002 3.13456 D102 -0.01704 -0.00000 -0.00002 -0.00000 -0.00002 -0.01707 D103 -0.00497 0.00000 0.00001 -0.00000 0.00001 -0.00496 D104 3.12659 0.00000 0.00000 -0.00000 0.00000 3.12660 D105 0.03258 -0.00000 -0.00000 0.00000 0.00000 0.03259 D106 -3.13463 0.00000 0.00001 0.00000 0.00001 -3.13462 D107 -3.11110 -0.00000 -0.00003 0.00000 -0.00002 -3.11112 D108 0.00488 -0.00000 -0.00002 0.00000 -0.00002 0.00486 D109 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D110 -0.00048 0.00000 0.00001 -0.00000 0.00001 -0.00047 D111 0.01226 0.00000 0.00001 0.00000 0.00001 0.01227 D112 -3.13193 0.00000 0.00001 -0.00000 0.00001 -3.13192 D113 -3.13797 -0.00000 -0.00001 0.00000 -0.00001 -3.13798 D114 -0.00493 0.00000 -0.00000 -0.00000 -0.00001 -0.00493 D115 0.00622 -0.00000 -0.00001 0.00000 -0.00001 0.00621 D116 3.13926 -0.00000 -0.00001 0.00000 -0.00001 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00001 -0.00000 0.00001 3.12993 D119 -3.13916 -0.00000 -0.00000 0.00000 -0.00000 -3.13916 D120 -0.00297 0.00000 0.00001 0.00000 0.00001 -0.00296 D121 3.11707 0.00000 0.00002 -0.00000 0.00002 3.11708 D122 0.00080 0.00000 0.00002 -0.00000 0.00001 0.00082 D123 -0.01927 0.00000 0.00002 -0.00000 0.00001 -0.01925 D124 -3.13553 0.00000 0.00001 -0.00000 0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.200969D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904985 8.064283 6.675689 2 9 0 -1.752097 11.004189 3.035838 3 9 0 2.296324 9.258786 -0.100026 4 8 0 1.182303 8.323131 4.443781 5 7 0 1.088857 11.261566 5.002160 6 7 0 2.345358 11.047055 5.440374 7 7 0 2.230172 12.965985 4.247764 8 7 0 -0.469174 7.321264 6.504809 9 7 0 3.560757 4.031808 12.060163 10 6 0 2.985803 12.095787 4.963131 11 6 0 1.043363 12.403350 4.290494 12 6 0 0.041191 10.303163 5.229376 13 6 0 0.060699 9.131456 4.219260 14 6 0 -1.251235 8.299382 4.378404 15 6 0 -1.236342 7.070969 3.468127 16 6 0 -1.416643 7.872529 5.805724 17 6 0 -2.172751 7.350955 8.051052 18 6 0 -0.872579 7.022507 7.785901 19 6 0 2.813038 4.542533 11.337315 20 6 0 0.073912 6.393686 8.712181 21 6 0 -0.174338 6.353339 10.086979 22 6 0 0.717559 5.746442 10.949452 23 6 0 1.888250 5.170087 10.448207 24 6 0 2.150180 5.213548 9.076935 25 6 0 1.249493 5.820078 8.221392 26 6 0 0.169079 9.642185 2.794991 27 6 0 1.207097 9.217003 1.972984 28 6 0 1.289292 9.684014 0.674068 29 6 0 0.369475 10.570357 0.144963 30 6 0 -0.666702 11.007025 0.957896 31 6 0 -0.744674 10.537895 2.253318 32 1 0 4.037216 12.242254 5.144377 33 1 0 0.133762 12.770098 3.844059 34 1 0 1.064420 7.914958 5.314807 35 1 0 -2.087819 8.945193 4.109631 36 1 0 -2.732560 7.191895 8.956083 37 1 0 -1.064020 6.817215 10.490103 38 1 0 0.522187 5.721166 12.011692 39 1 0 3.056722 4.769623 8.691752 40 1 0 1.444425 5.849658 7.159618 41 1 0 1.945725 8.532855 2.358664 42 1 0 0.472457 10.911514 -0.874161 43 1 0 -1.409218 11.707107 0.604438 44 1 0 -0.911009 10.826185 5.183044 45 1 0 0.174105 9.901076 6.231356 46 1 0 -0.369826 6.455000 3.699089 47 1 0 -2.138593 6.477981 3.608786 48 1 0 -1.178013 7.372873 2.423921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818787 0.000000 3 F 8.625008 5.410156 0.000000 4 O 4.664155 4.216762 4.771025 0.000000 5 N 5.382759 3.464633 5.612611 2.992477 0.000000 6 N 6.163525 4.751081 5.822057 3.125005 1.347903 7 N 7.502755 4.601725 5.714103 4.763669 2.185579 8 N 2.552343 5.219539 7.417939 2.824703 4.495708 9 N 9.330554 12.580897 13.296252 9.059899 10.401688 10 C 7.340794 5.230080 5.844615 4.213701 2.072644 11 C 6.332939 3.368443 5.543903 4.085461 1.346183 12 C 3.972953 2.918720 5.880381 2.416573 1.437974 13 C 3.996021 2.862490 4.865230 1.400641 2.491467 14 C 2.840366 3.060936 5.793269 2.434532 3.826178 15 C 3.749599 3.990376 5.477043 2.893035 5.031989 16 C 1.734581 4.194293 7.112364 2.968577 4.290550 17 C 1.713659 6.218958 9.489601 5.021346 5.935209 18 C 2.539398 6.260227 8.788102 4.133271 5.437468 19 C 8.174918 11.467693 12.382359 8.029510 9.394275 20 C 3.976434 7.537368 9.529056 4.813578 6.204082 21 C 4.692618 8.592922 10.877539 6.129130 7.179257 22 C 6.063025 9.816741 11.701284 7.012779 8.119405 23 C 6.751545 10.110988 11.320300 6.818590 8.210028 24 C 6.280714 9.233317 10.030051 5.663250 7.369445 25 C 4.968435 7.923037 9.064578 4.532122 6.324480 26 C 5.196100 2.367272 3.612934 2.342015 2.887902 27 C 6.352434 3.616700 2.342122 2.627634 3.656518 28 C 7.498996 4.070733 1.339460 4.009262 4.610989 29 C 7.723527 3.611985 2.343712 4.918389 4.958592 30 C 6.809023 2.344340 3.599314 4.772159 4.416203 31 C 5.508454 1.358185 4.052409 3.662861 3.382554 32 H 8.245879 6.284496 6.279774 4.899071 3.110433 33 H 6.276687 2.707050 5.706294 4.608104 2.128162 34 H 4.198866 4.761283 5.713483 0.969117 3.361269 35 H 2.833446 2.346318 6.086072 3.345492 4.031559 36 H 2.447650 7.109444 10.562899 6.080026 6.840977 37 H 4.415211 8.577311 11.375588 6.623576 7.382726 38 H 6.760817 10.660613 12.741901 8.029898 8.952692 39 H 7.103608 9.694530 9.900816 5.846890 7.722105 40 H 4.904704 7.334338 8.065379 3.682737 5.836935 41 H 6.510426 4.498882 2.587480 2.230361 3.894631 42 H 8.747232 4.499480 2.580171 5.956854 5.918921 43 H 7.236544 2.554088 4.496842 5.736535 5.077287 44 H 3.719144 2.312922 6.376092 3.345706 2.054687 45 H 3.612761 3.890815 6.708409 2.588784 2.049055 46 H 4.228117 4.800593 5.422439 2.540390 5.189299 47 H 3.536892 4.578669 6.415345 3.889749 5.936381 48 H 4.640906 3.726992 4.690202 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789167 6.651585 0.000000 9 N 9.721754 11.942510 7.610705 0.000000 10 C 1.318245 1.356455 6.091773 10.757611 0.000000 11 C 2.203850 1.314116 5.746177 11.695630 2.078487 12 C 2.430449 3.584107 3.283126 9.918512 3.457619 13 C 3.221848 4.405796 2.963325 9.986820 4.230465 14 C 4.648976 5.823612 2.467779 10.018827 5.719012 15 C 5.703297 6.883006 3.142074 10.299114 6.731296 16 C 4.935964 6.455214 1.300119 8.868126 6.158523 17 C 6.394537 8.085746 2.300853 7.743567 7.658940 18 C 5.661589 7.580923 1.375932 6.846026 6.970890 19 C 8.792124 11.025244 6.468955 1.158634 9.884924 20 C 6.125197 8.232593 2.455165 5.380106 7.419464 21 C 7.069001 9.143587 3.722331 4.820156 8.319616 22 C 7.816404 9.966064 4.862433 3.501060 9.016383 23 C 7.734732 9.966866 5.073006 2.586767 8.902583 24 C 6.876952 9.133869 4.233121 3.505123 8.061443 25 C 6.021318 8.235013 2.855527 4.824522 7.281179 26 C 3.702418 4.172086 4.422305 11.350032 4.319135 27 C 4.082588 4.502907 5.190486 11.583486 4.515769 28 C 5.068613 4.942458 6.532406 12.913178 5.204888 29 C 5.672101 5.102372 7.190798 13.960978 5.690945 30 C 5.400622 4.801316 6.662739 13.776262 5.528843 31 C 4.468207 4.327025 5.338332 12.531566 4.866886 32 H 2.092486 2.143154 6.809880 10.745536 1.076927 33 H 3.226183 2.143895 6.093678 12.474229 3.137061 34 H 3.386237 5.292488 2.029898 8.173762 4.614620 35 H 5.083479 5.901771 3.315725 10.920564 6.032939 36 H 7.280640 8.951932 3.338922 7.695928 8.525931 37 H 7.417220 9.360868 4.060847 5.622468 8.649382 38 H 8.652819 10.755612 5.819697 3.476951 9.817709 39 H 7.105185 9.360158 4.870886 3.484913 8.220726 40 H 5.548010 7.729062 2.501252 5.639041 6.798128 41 H 3.997230 4.827240 4.948758 10.816046 4.534258 42 H 6.587828 5.791764 8.259888 14.972131 6.464780 43 H 6.157824 5.301298 7.411725 14.657575 6.202055 44 H 3.273977 3.914142 3.771837 10.651527 4.104314 45 H 2.579391 4.189953 2.672829 8.938273 3.785603 46 H 5.611708 7.032351 2.938086 9.551383 6.684050 47 H 6.658602 7.847841 3.447469 10.482945 7.723564 48 H 5.917157 6.798899 4.142314 11.246147 6.789026 11 12 13 14 15 11 C 0.000000 12 C 2.509310 0.000000 13 C 3.417015 1.547131 0.000000 14 C 4.702708 2.531730 1.561681 0.000000 15 C 5.857272 3.896301 2.547964 1.528994 0.000000 16 C 5.373629 2.892306 2.506852 1.498935 2.477775 17 C 7.071908 4.645311 4.779238 3.903466 4.685984 18 C 6.696430 4.258344 4.247305 3.658528 4.333341 19 C 10.704293 8.841658 8.905071 8.891495 9.204053 20 C 7.523777 5.235934 5.261359 4.916230 5.447529 21 C 8.466680 6.264492 6.496407 6.126550 6.741812 22 C 9.421375 7.344416 7.562095 7.319313 7.844892 23 C 9.536842 7.549588 7.604746 7.516074 7.880224 24 C 8.707946 6.719801 6.581257 6.570251 6.810086 25 C 7.670327 5.523604 5.328744 5.212404 5.507961 26 C 3.259591 2.525762 1.516948 2.515473 3.006572 27 C 3.943408 3.625351 2.523351 3.559701 3.579289 28 C 4.531424 4.763605 3.792512 4.700381 4.584059 29 C 4.582511 5.102002 4.331936 5.070113 5.086038 30 C 3.997531 4.386579 3.831888 4.401464 4.703008 31 C 3.290454 3.087006 2.547867 3.127865 3.706357 32 H 3.117407 4.442468 5.132796 6.640834 7.573798 33 H 1.077581 2.830803 3.658665 4.710738 5.873550 34 H 4.603838 2.599580 1.920298 2.527230 3.068558 35 H 4.668604 2.762353 2.159362 1.090497 2.156213 36 H 7.948873 5.591245 5.831097 4.937206 5.689547 37 H 8.607039 6.406915 6.778213 6.291640 7.028672 38 H 10.224486 8.199138 8.518512 8.249807 8.826488 39 H 9.038721 7.190378 6.928559 7.044336 7.142328 40 H 7.165446 5.052584 4.618507 4.582891 4.722840 41 H 4.418931 3.873271 2.715412 3.788722 3.673360 42 H 5.406030 6.148922 5.411200 6.114228 6.043612 43 H 4.481843 5.046266 4.675636 5.087275 5.452007 44 H 2.665270 1.087374 2.178349 2.673563 4.141066 45 H 3.283889 1.087797 2.157245 2.833805 4.199321 46 H 6.142453 4.161619 2.760316 2.154088 1.087939 47 H 6.760146 4.691459 3.500071 2.167306 1.088796 48 H 5.807263 4.235993 2.801832 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466034 4.221482 0.000000 21 C 4.709607 3.022232 2.496054 3.710361 1.397614 22 C 5.960956 4.396485 3.763634 2.447625 2.416317 23 C 6.306992 5.195601 4.259285 1.428136 2.793349 24 C 5.522067 4.930384 3.751823 2.449278 2.415918 25 C 4.142015 3.752913 2.477636 3.712920 1.397101 26 C 3.835454 6.193551 5.732097 10.294089 6.750921 27 C 4.835444 7.200584 6.552165 10.588693 7.394052 28 C 6.077619 8.476367 7.895281 11.935722 8.770101 29 C 6.520177 8.906946 8.515507 12.945053 9.535678 30 C 5.821418 8.120830 7.908250 12.713402 9.053195 31 C 4.491694 6.768287 6.556202 11.450795 7.717608 32 H 7.019719 8.422426 7.637374 9.956746 7.914718 33 H 5.498915 7.237810 7.041707 11.446407 8.022520 34 H 2.529520 4.276027 3.264159 7.120500 3.851951 35 H 2.116086 4.252482 4.323018 9.779634 5.689177 36 H 3.481330 1.075996 2.203985 6.591134 2.927953 37 H 4.814710 2.731873 2.718732 4.574224 2.152968 38 H 6.848464 5.060195 4.636397 2.663073 3.397059 39 H 6.161832 5.866955 4.619032 2.666450 3.396344 40 H 3.756427 4.016530 2.671388 4.586374 2.141197 41 H 4.860429 7.124746 6.299118 9.863624 6.960382 42 H 7.577928 9.966651 9.588022 13.970053 10.605072 43 H 6.461998 8.660894 8.591092 13.577673 9.806509 44 H 3.060634 4.679176 4.609155 9.551328 5.750820 45 H 2.612785 3.914351 3.434868 7.858039 4.297246 46 H 2.746476 4.795087 4.156544 8.492977 5.033067 47 H 2.700466 4.527359 4.398590 9.380553 5.562996 48 H 3.426835 5.714419 5.382089 10.167985 6.486011 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406674 2.780412 2.406076 1.382414 0.000000 26 C 8.006717 9.053888 9.029225 7.937279 6.724702 27 C 8.714691 9.636463 9.416522 8.208726 7.112208 28 C 10.091506 11.018842 10.782767 9.556901 8.479014 29 C 10.813077 11.837580 11.731428 10.566287 9.411072 30 C 10.258624 11.376340 11.430819 10.364265 9.128778 31 C 8.899553 10.035881 10.144055 9.126369 7.864631 32 H 8.766175 9.322800 9.097483 8.272160 7.647468 33 H 8.957888 10.007956 10.220232 9.410121 8.289070 34 H 5.171730 6.047479 5.879184 4.757110 3.587619 35 H 6.790272 8.055142 8.380817 7.520633 6.149030 36 H 2.920034 4.238653 5.259850 5.269688 4.275325 37 H 1.081306 2.128751 3.380929 3.860036 3.390232 38 H 2.142268 1.080353 2.148093 3.394236 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142608 40 H 3.382828 3.860289 3.387272 2.139820 1.079924 41 H 8.304927 9.114502 8.760834 7.496317 6.497344 42 H 11.888729 12.904878 12.773584 11.589041 10.452540 43 H 10.959303 12.127326 12.268076 11.252503 9.987184 44 H 6.678144 7.855412 8.218834 7.485651 6.241830 45 H 5.251065 6.310053 6.565240 5.828818 4.665968 46 H 6.391689 7.365612 7.231909 6.067361 4.845260 47 H 6.770585 7.910635 8.043863 7.063499 5.760912 48 H 7.795465 8.883871 8.868111 7.746106 6.474151 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815015 2.423806 1.382613 0.000000 30 C 2.436439 2.783111 2.378409 1.387516 0.000000 31 C 1.389479 2.373342 2.712962 2.384857 1.379956 32 H 5.219431 5.217227 5.837752 6.421971 6.417107 33 H 3.299338 4.156616 4.572528 4.310190 3.475501 34 H 3.183460 3.589354 4.971578 5.853322 5.616078 35 H 2.703269 3.936447 4.873790 4.939438 4.025439 36 H 7.237574 8.269561 9.538224 9.933401 9.099120 37 H 8.289495 9.135549 10.493386 11.097878 10.419948 38 H 10.022308 10.652025 12.034714 12.820189 12.310165 39 H 8.176315 8.266931 9.568610 10.673210 10.610448 40 H 5.921127 6.188418 7.535829 8.523257 8.337665 41 H 2.139501 1.078137 2.143346 3.396535 3.861145 42 H 3.894344 3.393714 2.137987 1.079633 2.159454 43 H 3.399036 3.862465 3.373383 2.160339 1.079989 44 H 2.875976 4.168971 5.145555 5.204550 4.236067 45 H 3.446106 4.434947 5.672231 6.126196 5.453389 46 H 3.356480 3.618671 4.725458 5.487671 5.321955 47 H 3.999975 4.622957 5.535487 5.919123 5.450314 48 H 2.664981 3.048427 3.806698 4.220458 3.951927 31 32 33 34 35 31 C 0.000000 32 H 5.842050 0.000000 33 H 2.878340 4.148060 0.000000 34 H 4.418748 5.252814 5.157675 0.000000 35 H 2.790455 7.032594 4.431236 3.528518 0.000000 36 H 7.750772 9.266342 8.091041 5.310251 5.194020 37 H 9.043786 9.166812 9.002299 5.702542 6.803446 38 H 10.955898 10.101487 10.795766 7.067886 8.924632 39 H 9.443358 8.329793 9.800583 5.026546 8.055900 40 H 7.130464 7.186728 7.784810 2.795210 5.600135 41 H 3.357012 5.088632 4.841883 3.145994 4.416490 42 H 3.376703 7.120476 5.082386 6.901673 5.937981 43 H 2.127787 7.110631 3.742444 6.533517 4.513872 44 H 2.948571 5.147006 2.581322 3.520642 2.464798 45 H 4.132128 4.646102 3.732572 2.361649 3.245263 46 H 4.347505 7.416414 6.336804 2.607505 3.053049 47 H 4.501468 8.586356 6.694005 3.903166 2.518047 48 H 3.199102 7.636123 5.733026 3.698592 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297309 0.000000 38 H 4.700337 2.456138 0.000000 39 H 6.281167 4.940366 4.283842 0.000000 40 H 4.740895 4.280256 4.940613 2.472531 0.000000 41 H 8.198199 8.838681 10.154458 7.450117 5.522682 42 H 10.988239 12.176639 13.891990 11.657956 9.545089 43 H 9.585841 11.034336 13.026406 11.553266 9.242477 44 H 5.546345 6.652828 8.645560 8.045860 5.849850 45 H 4.817936 5.401859 7.141786 6.379251 4.346191 46 H 5.810466 6.836006 8.392472 6.285572 3.953886 47 H 5.427344 6.972970 8.846545 7.466347 5.083426 48 H 6.717032 8.086102 9.876446 7.999725 5.623540 41 42 43 44 45 41 H 0.000000 42 H 4.275475 0.000000 43 H 4.940529 2.521889 0.000000 44 H 4.625734 6.213774 4.689122 0.000000 45 H 4.473076 7.183200 6.118076 1.769818 0.000000 46 H 3.387624 6.440851 6.183997 4.647823 4.310879 47 H 4.739933 6.824266 6.074689 4.784573 4.893264 48 H 3.332800 5.111103 4.706331 4.428252 4.766193 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704338 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3110368588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2712342932 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000042 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000250 -0.000001392 -0.000002350 2 9 -0.000000477 -0.000000356 -0.000000698 3 9 0.000002681 0.000001631 0.000000858 4 8 0.000000943 0.000001231 -0.000001438 5 7 -0.000001291 0.000000084 0.000000447 6 7 -0.000000166 0.000001147 0.000001704 7 7 -0.000001635 0.000000029 0.000001747 8 7 -0.000000001 -0.000000461 -0.000000002 9 7 -0.000001172 0.000000521 0.000000951 10 6 -0.000001282 0.000001356 0.000001691 11 6 -0.000001560 0.000002066 0.000000808 12 6 -0.000001801 -0.000000311 0.000000503 13 6 0.000000077 -0.000000476 -0.000000362 14 6 0.000000953 -0.000000456 -0.000001154 15 6 0.000001338 0.000000417 -0.000000714 16 6 -0.000000044 -0.000000915 -0.000000723 17 6 -0.000001161 -0.000001629 -0.000000887 18 6 0.000000668 -0.000001175 -0.000001078 19 6 -0.000000797 -0.000000020 0.000000868 20 6 -0.000000564 -0.000000746 -0.000000188 21 6 -0.000001064 -0.000000720 -0.000001423 22 6 -0.000001653 -0.000000601 -0.000000563 23 6 -0.000000969 0.000000082 -0.000000002 24 6 -0.000000120 0.000000401 0.000000094 25 6 -0.000000929 -0.000000040 0.000000111 26 6 0.000001033 0.000000189 0.000000515 27 6 0.000001621 0.000000766 0.000000553 28 6 0.000001509 0.000001174 0.000001210 29 6 0.000002235 0.000000683 -0.000000348 30 6 0.000000281 0.000000893 0.000000140 31 6 0.000001291 -0.000000435 -0.000000510 32 1 -0.000001428 0.000001723 0.000002443 33 1 -0.000000778 -0.000000183 0.000000687 34 1 0.000000051 -0.000000099 0.000001707 35 1 0.000000206 -0.000000689 -0.000001350 36 1 -0.000001128 -0.000001980 -0.000001260 37 1 -0.000002049 -0.000001322 -0.000000886 38 1 -0.000002103 -0.000000887 0.000000087 39 1 0.000000116 0.000000696 0.000000820 40 1 0.000000454 0.000000282 0.000000281 41 1 0.000001170 0.000001488 0.000000589 42 1 0.000002168 0.000000820 0.000000522 43 1 0.000001008 -0.000000209 -0.000000124 44 1 -0.000000818 -0.000001108 -0.000000505 45 1 -0.000000573 0.000000035 0.000000380 46 1 0.000001940 -0.000000219 -0.000000771 47 1 0.000001979 -0.000000795 -0.000001539 48 1 0.000002088 -0.000000491 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002681 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001518 RMS 0.000000246 Search for a local minimum. Step number 234 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 DE= -4.04D-10 DEPred=-4.20D-10 R= 9.61D-01 Trust test= 9.61D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00210 0.00319 0.00351 0.00418 Eigenvalues --- 0.00663 0.00714 0.00890 0.01122 0.01315 Eigenvalues --- 0.01534 0.01587 0.01642 0.01837 0.01874 Eigenvalues --- 0.01925 0.01986 0.02023 0.02078 0.02127 Eigenvalues --- 0.02162 0.02164 0.02194 0.02233 0.02246 Eigenvalues --- 0.02280 0.02344 0.02401 0.02473 0.02584 Eigenvalues --- 0.02931 0.03428 0.03787 0.04145 0.04393 Eigenvalues --- 0.04610 0.04774 0.05132 0.05204 0.05351 Eigenvalues --- 0.05490 0.05581 0.05702 0.06307 0.06573 Eigenvalues --- 0.07629 0.08044 0.08220 0.08648 0.10857 Eigenvalues --- 0.11784 0.12574 0.12972 0.13438 0.13697 Eigenvalues --- 0.14187 0.14301 0.14665 0.14708 0.15076 Eigenvalues --- 0.15415 0.15665 0.15879 0.16114 0.16438 Eigenvalues --- 0.17214 0.17969 0.18417 0.18467 0.19782 Eigenvalues --- 0.20568 0.20702 0.21631 0.21701 0.21778 Eigenvalues --- 0.22230 0.22576 0.22771 0.23309 0.23811 Eigenvalues --- 0.24132 0.24377 0.24978 0.26165 0.26230 Eigenvalues --- 0.27740 0.28485 0.28931 0.29970 0.30596 Eigenvalues --- 0.31531 0.32839 0.33757 0.34862 0.35616 Eigenvalues --- 0.36103 0.37015 0.37543 0.38990 0.40422 Eigenvalues --- 0.40704 0.41428 0.42468 0.43072 0.44283 Eigenvalues --- 0.44668 0.44997 0.45521 0.45767 0.46553 Eigenvalues --- 0.47036 0.47111 0.47604 0.47809 0.48428 Eigenvalues --- 0.49143 0.49309 0.49589 0.50389 0.50983 Eigenvalues --- 0.51906 0.52886 0.53400 0.54077 0.55133 Eigenvalues --- 0.56481 0.58407 0.59003 0.60381 0.61018 Eigenvalues --- 0.62022 0.63080 0.63437 0.64198 0.67353 Eigenvalues --- 0.70709 0.74501 1.33718 Eigenvalue 1 is 3.23D-07 Eigenvector: D63 D67 D65 D37 D64 1 -0.31321 -0.30869 -0.30104 0.18898 -0.15775 D76 D68 D34 D66 D36 1 0.15767 -0.15323 0.14724 -0.14558 0.14431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.41638320D-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= 1.00000000D-04 Quartic linear search produced a step of -0.07758. Iteration 1 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 -0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00001 0.00001 2.83258 R25 2.06074 0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 -0.00000 0.00000 -0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 -0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 -0.00000 0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61304 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86475 -0.00000 0.00000 -0.00001 -0.00001 1.86474 A3 1.91596 -0.00000 -0.00000 0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 -0.00000 -0.00000 -0.00000 2.24491 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 -0.00000 0.00000 0.00000 1.78368 A8 1.95956 0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 -0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 -0.00000 -0.00001 -0.00001 1.92569 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 -0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 0.00000 -0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 -0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 -0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 0.00000 -0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00001 1.91250 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 -0.00000 -0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 0.00000 -0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A36 1.90100 -0.00000 -0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 -0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 -0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 -0.00000 0.00000 0.00000 0.00000 2.14217 A41 2.15597 0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00001 0.00001 2.11098 A44 2.24270 -0.00000 -0.00000 -0.00000 -0.00000 2.24269 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 0.00000 -0.00000 -0.00000 -0.00000 2.08532 A47 2.20752 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 -0.00000 0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07947 A54 2.09217 -0.00000 -0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 0.00000 2.10305 A56 2.08792 0.00000 -0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 -0.00000 -0.00000 -0.00000 2.09838 A59 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 -0.00000 0.00000 0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 -0.00000 -0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 -0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07740 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 -0.00000 -0.00000 -0.00000 -0.00000 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00001 -0.00001 3.14441 A85 3.14250 0.00000 -0.00000 0.00001 0.00001 3.14251 D1 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D2 3.13546 0.00000 -0.00000 -0.00002 -0.00002 3.13544 D3 0.00628 -0.00000 0.00000 0.00000 0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 0.00000 0.00000 -3.10943 D5 1.14843 -0.00000 0.00000 -0.00001 -0.00001 1.14842 D6 -0.95339 0.00000 0.00000 -0.00001 -0.00001 -0.95340 D7 -3.03068 -0.00000 -0.00000 -0.00001 -0.00002 -3.03070 D8 0.00644 -0.00000 -0.00000 0.00000 0.00000 0.00644 D9 3.07642 -0.00000 -0.00000 0.00000 0.00000 3.07642 D10 -0.00874 0.00000 0.00000 -0.00000 -0.00000 -0.00874 D11 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D12 -3.07212 0.00000 0.00000 -0.00000 -0.00000 -3.07212 D13 0.07871 -0.00000 -0.00000 -0.00000 -0.00000 0.07871 D14 -1.41114 -0.00000 0.00000 -0.00000 0.00000 -1.41114 D15 2.73447 0.00000 0.00000 0.00001 0.00001 2.73447 D16 0.68388 0.00000 0.00000 -0.00000 0.00000 0.68388 D17 1.64416 -0.00000 0.00000 -0.00000 0.00000 1.64416 D18 -0.49342 0.00000 0.00000 0.00001 0.00001 -0.49341 D19 -2.54401 0.00000 0.00000 -0.00000 0.00000 -2.54400 D20 -0.00235 0.00000 0.00000 -0.00000 -0.00000 -0.00235 D21 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00668 -0.00000 -0.00000 0.00000 0.00000 0.00668 D25 3.13849 0.00000 0.00000 0.00000 0.00000 3.13850 D26 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D27 -3.14127 -0.00000 0.00000 0.00001 0.00002 -3.14125 D28 0.01033 -0.00000 -0.00000 0.00000 0.00000 0.01033 D29 3.14081 0.00000 -0.00000 -0.00001 -0.00001 3.14080 D30 1.20654 -0.00000 0.00000 -0.00000 -0.00000 1.20654 D31 -2.96046 -0.00000 0.00000 -0.00000 -0.00000 -2.96046 D32 -0.85146 -0.00000 0.00000 -0.00000 0.00000 -0.85146 D33 -2.96094 -0.00000 0.00000 -0.00000 -0.00000 -2.96095 D34 -0.84475 0.00000 0.00000 -0.00001 -0.00001 -0.84476 D35 1.26424 0.00000 0.00000 -0.00000 -0.00000 1.26424 D36 -0.87820 0.00000 0.00000 -0.00000 -0.00000 -0.87820 D37 1.23799 0.00000 -0.00000 -0.00001 -0.00001 1.23798 D38 -2.93620 0.00000 0.00000 -0.00000 -0.00000 -2.93620 D39 -0.96036 0.00000 -0.00000 -0.00001 -0.00001 -0.96036 D40 1.16494 0.00000 -0.00000 -0.00001 -0.00001 1.16494 D41 -3.05618 0.00000 -0.00000 -0.00001 -0.00001 -3.05619 D42 -3.07239 0.00000 -0.00000 -0.00000 -0.00000 -3.07240 D43 -0.94709 0.00000 -0.00000 -0.00001 -0.00001 -0.94710 D44 1.11497 0.00000 -0.00000 -0.00000 -0.00000 1.11496 D45 1.08631 -0.00000 0.00000 -0.00001 -0.00001 1.08630 D46 -3.07157 -0.00000 0.00000 -0.00001 -0.00001 -3.07158 D47 -1.00951 -0.00000 -0.00000 -0.00001 -0.00001 -1.00952 D48 0.06411 0.00000 -0.00000 -0.00001 -0.00001 0.06409 D49 -3.07967 -0.00000 -0.00000 -0.00001 -0.00001 -3.07967 D50 2.15691 0.00000 -0.00000 -0.00001 -0.00001 2.15690 D51 -0.98686 0.00000 -0.00000 -0.00001 -0.00001 -0.98687 D52 -2.02272 -0.00000 -0.00000 -0.00001 -0.00001 -2.02273 D53 1.11669 -0.00000 -0.00000 -0.00001 -0.00001 1.11668 D54 1.01117 -0.00000 0.00000 -0.00002 -0.00002 1.01116 D55 3.10837 -0.00000 0.00000 -0.00002 -0.00002 3.10835 D56 -1.07534 -0.00000 0.00000 -0.00002 -0.00002 -1.07536 D57 -1.11554 0.00000 0.00000 -0.00002 -0.00002 -1.11556 D58 0.98165 0.00000 0.00000 -0.00002 -0.00002 0.98164 D59 3.08113 0.00000 0.00000 -0.00002 -0.00001 3.08111 D60 3.08635 -0.00000 0.00000 -0.00002 -0.00002 3.08634 D61 -1.09963 -0.00000 0.00000 -0.00002 -0.00002 -1.09965 D62 0.99984 0.00000 0.00000 -0.00002 -0.00001 0.99983 D63 2.30274 -0.00000 -0.00000 0.00005 0.00004 2.30278 D64 -0.84488 0.00000 -0.00000 0.00003 0.00003 -0.84486 D65 -1.84247 -0.00000 -0.00000 0.00004 0.00004 -1.84242 D66 1.29310 0.00000 -0.00000 0.00003 0.00003 1.29312 D67 0.25037 -0.00000 -0.00000 0.00004 0.00004 0.25041 D68 -2.89726 0.00000 -0.00000 0.00003 0.00003 -2.89723 D69 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D70 -3.14018 -0.00000 -0.00000 0.00001 0.00001 -3.14017 D71 3.10262 0.00000 0.00000 -0.00000 -0.00000 3.10262 D72 -0.02694 0.00000 0.00000 0.00001 0.00001 -0.02693 D73 2.88011 -0.00000 -0.00000 0.00002 0.00002 2.88013 D74 -0.26209 -0.00000 -0.00000 0.00001 0.00001 -0.26208 D75 -0.27410 -0.00000 -0.00000 0.00001 0.00001 -0.27410 D76 2.86688 0.00000 -0.00000 -0.00000 -0.00000 2.86688 D77 3.13005 0.00000 0.00000 -0.00001 -0.00001 3.13004 D78 -0.03217 0.00000 0.00000 0.00000 0.00000 -0.03216 D79 -0.01094 0.00000 -0.00000 0.00000 0.00000 -0.01094 D80 3.11003 0.00000 0.00000 0.00001 0.00001 3.11004 D81 -3.13320 -0.00000 -0.00000 0.00001 0.00000 -3.13319 D82 0.00074 -0.00000 -0.00000 0.00000 0.00000 0.00074 D83 0.00780 -0.00000 -0.00000 -0.00000 -0.00000 0.00780 D84 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13794 D87 -3.11500 0.00000 -0.00000 -0.00001 -0.00001 -3.11501 D88 0.01678 -0.00000 -0.00000 -0.00001 -0.00001 0.01677 D89 3.14087 -0.00000 -0.00000 -0.00001 -0.00001 3.14086 D90 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D91 0.00901 -0.00000 -0.00000 -0.00000 -0.00001 0.00900 D92 -3.12998 -0.00000 -0.00000 -0.00000 -0.00000 -3.12999 D93 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D94 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D95 -0.00497 0.00000 -0.00000 0.00000 0.00000 -0.00497 D96 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D97 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D98 -3.13378 -0.00000 -0.00000 0.00000 0.00000 -3.13378 D99 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 -0.00000 -0.00000 -0.00000 -0.00000 0.00540 D101 3.13456 0.00000 0.00000 0.00001 0.00001 3.13457 D102 -0.01707 0.00000 0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 -0.00000 0.00001 0.00000 -0.00496 D104 3.12660 0.00000 -0.00000 -0.00000 -0.00000 3.12659 D105 0.03259 -0.00000 -0.00000 -0.00001 -0.00001 0.03257 D106 -3.13462 -0.00000 -0.00000 -0.00001 -0.00001 -3.13463 D107 -3.11112 -0.00000 0.00000 -0.00001 -0.00001 -3.11113 D108 0.00486 -0.00000 0.00000 -0.00001 -0.00000 0.00486 D109 -3.13947 -0.00000 -0.00000 -0.00001 -0.00001 -3.13948 D110 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 -0.00000 -0.00001 -0.00001 0.01226 D112 -3.13192 -0.00000 -0.00000 0.00001 0.00001 -3.13191 D113 -3.13798 -0.00000 0.00000 0.00001 0.00001 -3.13797 D114 -0.00493 0.00000 0.00000 0.00001 0.00001 -0.00493 D115 0.00621 -0.00000 0.00000 -0.00001 -0.00001 0.00620 D116 3.13925 0.00000 0.00000 -0.00001 -0.00000 3.13925 D117 -0.00627 -0.00000 -0.00000 0.00001 0.00001 -0.00626 D118 3.12993 0.00000 -0.00000 0.00000 0.00000 3.12994 D119 -3.13916 -0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 -0.00000 0.00000 0.00000 -0.00296 D121 3.11708 0.00000 -0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00081 D123 -0.01925 0.00000 -0.00000 0.00001 0.00001 -0.01925 D124 -3.13552 -0.00000 -0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.287069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905005 8.064251 6.675693 2 9 0 -1.752109 11.004181 3.035816 3 9 0 2.296351 9.258791 -0.100004 4 8 0 1.182283 8.323119 4.443780 5 7 0 1.088866 11.261557 5.002155 6 7 0 2.345365 11.047037 5.440370 7 7 0 2.230194 12.965966 4.247759 8 7 0 -0.469175 7.321291 6.504821 9 7 0 3.560784 4.031837 12.060156 10 6 0 2.985819 12.095764 4.963127 11 6 0 1.043381 12.403342 4.290488 12 6 0 0.041189 10.303163 5.229372 13 6 0 0.060687 9.131453 4.219258 14 6 0 -1.251253 8.299393 4.378410 15 6 0 -1.236378 7.070982 3.468134 16 6 0 -1.416654 7.872541 5.805735 17 6 0 -2.172763 7.350928 8.051055 18 6 0 -0.872581 7.022514 7.785908 19 6 0 2.813057 4.542547 11.337307 20 6 0 0.073915 6.393698 8.712184 21 6 0 -0.174349 6.353316 10.086977 22 6 0 0.717551 5.746415 10.949446 23 6 0 1.888260 5.170098 10.448201 24 6 0 2.150205 5.213592 9.076933 25 6 0 1.249513 5.820122 8.221394 26 6 0 0.169073 9.642179 2.794989 27 6 0 1.207096 9.216996 1.972991 28 6 0 1.289304 9.684010 0.674078 29 6 0 0.369496 10.570359 0.144966 30 6 0 -0.666692 11.007024 0.957890 31 6 0 -0.744674 10.537890 2.253308 32 1 0 4.037233 12.242225 5.144374 33 1 0 0.133784 12.770096 3.844051 34 1 0 1.064394 7.914964 5.314815 35 1 0 -2.087833 8.945212 4.109644 36 1 0 -2.732570 7.191843 8.956083 37 1 0 -1.064051 6.817158 10.490098 38 1 0 0.522168 5.721109 12.011684 39 1 0 3.056757 4.769688 8.691749 40 1 0 1.444453 5.849726 7.159622 41 1 0 1.945721 8.532849 2.358674 42 1 0 0.472493 10.911521 -0.874156 43 1 0 -1.409204 11.707109 0.604429 44 1 0 -0.911006 10.826189 5.183029 45 1 0 0.174096 9.901077 6.231352 46 1 0 -0.369857 6.455013 3.699077 47 1 0 -2.138625 6.477994 3.608813 48 1 0 -1.178068 7.372882 2.423926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818823 0.000000 3 F 8.625028 5.410156 0.000000 4 O 4.664158 4.216765 4.771017 0.000000 5 N 5.382796 3.464660 5.612586 2.992478 0.000000 6 N 6.163556 4.751106 5.822025 3.125009 1.347903 7 N 7.502796 4.601755 5.714068 4.763672 2.185579 8 N 2.552343 5.219539 7.417934 2.824688 4.495686 9 N 9.330554 12.580903 13.296215 9.059887 10.401664 10 C 7.340830 5.230109 5.844577 4.213705 2.072644 11 C 6.332982 3.368473 5.543875 4.085463 1.346184 12 C 3.972988 2.918738 5.880367 2.416573 1.437975 13 C 3.996038 2.862494 4.865227 1.400640 2.491470 14 C 2.840369 3.060930 5.793284 2.434530 3.826177 15 C 3.749578 3.990355 5.477070 2.893035 5.031987 16 C 1.734581 4.194300 7.112373 2.968571 4.290548 17 C 1.713660 6.218990 9.489610 5.021347 5.935237 18 C 2.539398 6.260241 8.788099 4.133263 5.437467 19 C 8.174918 11.467702 12.382327 8.029499 9.394258 20 C 3.976432 7.537378 9.529042 4.813566 6.204071 21 C 4.692616 8.592947 10.877533 6.129131 7.179272 22 C 6.063023 9.816764 11.701271 7.012779 8.119417 23 C 6.751543 10.110997 11.320273 6.818579 8.210014 24 C 6.280714 9.233313 10.030013 5.663227 7.369406 25 C 4.968433 7.923030 9.064545 4.532095 6.324438 26 C 5.196121 2.367274 3.612933 2.342013 2.887903 27 C 6.352449 3.616701 2.342121 2.627628 3.656508 28 C 7.499015 4.070731 1.339462 4.009255 4.610974 29 C 7.723557 3.611983 2.343714 4.918386 4.958582 30 C 6.809055 2.344337 3.599317 4.772157 4.416204 31 C 5.508485 1.358187 4.052408 3.662860 3.382562 32 H 8.245913 6.284525 6.279733 4.899078 3.110435 33 H 6.276735 2.707081 5.706271 4.608104 2.128162 34 H 4.198858 4.761280 5.713480 0.969118 3.361256 35 H 2.833455 2.346310 6.086094 3.345490 4.031557 36 H 2.447655 7.109486 10.562909 6.080028 6.841016 37 H 4.415206 8.577348 11.375593 6.623586 7.382767 38 H 6.760816 10.660647 12.741896 8.029905 8.952721 39 H 7.103607 9.694517 9.900767 5.846860 7.722051 40 H 4.904702 7.334316 8.065335 3.682690 5.836868 41 H 6.510436 4.498883 2.587476 2.230357 3.894617 42 H 8.747265 4.499480 2.580171 5.956850 5.918908 43 H 7.236578 2.554082 4.496846 5.736532 5.077289 44 H 3.719190 2.312933 6.376074 3.345700 2.054690 45 H 3.612788 3.890829 6.708396 2.588785 2.049057 46 H 4.228104 4.800570 5.422440 2.540382 5.189292 47 H 3.536849 4.578656 6.415386 3.889741 5.936378 48 H 4.640886 3.726964 4.690252 3.248695 5.187297 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789141 6.651562 0.000000 9 N 9.721720 11.942473 7.610705 0.000000 10 C 1.318245 1.356456 6.091747 10.757570 0.000000 11 C 2.203850 1.314115 5.746158 11.695604 2.078489 12 C 2.430452 3.584107 3.283109 9.918502 3.457621 13 C 3.221852 4.405799 2.963315 9.986814 4.230470 14 C 4.648975 5.823611 2.467783 10.018830 5.719012 15 C 5.703298 6.883006 3.142088 10.299126 6.731298 16 C 4.935961 6.455213 1.300120 8.868127 6.158520 17 C 6.394559 8.085775 2.300855 7.743566 7.658964 18 C 5.661583 7.580920 1.375933 6.846026 6.970883 19 C 8.792098 11.025216 6.468956 1.158634 9.884892 20 C 6.125179 8.232578 2.455164 5.380107 7.419445 21 C 7.069012 9.143600 3.722330 4.820158 8.319627 22 C 7.816412 9.966073 4.862433 3.501061 9.016389 23 C 7.734710 9.966843 5.073005 2.586769 8.902557 24 C 6.876901 9.133818 4.233120 3.505124 8.061386 25 C 6.021264 8.234962 2.855524 4.824524 7.281122 26 C 3.702420 4.172089 4.422299 11.350020 4.319139 27 C 4.082576 4.502897 5.190478 11.583463 4.515759 28 C 5.068594 4.942440 6.532400 12.913150 5.204869 29 C 5.672089 5.102357 7.190797 13.960958 5.690930 30 C 5.400622 4.801317 6.662738 13.776251 5.528844 31 C 4.468215 4.327035 5.338330 12.531559 4.866896 32 H 2.092488 2.143154 6.809855 10.745488 1.076928 33 H 3.226183 2.143894 6.093663 12.474208 3.137062 34 H 3.386227 5.292478 2.029876 8.173754 4.614612 35 H 5.083478 5.901771 3.315727 10.920566 6.032939 36 H 7.280672 8.951975 3.338923 7.695922 8.525967 37 H 7.417260 9.360912 4.060845 5.622472 8.649423 38 H 8.652845 10.755642 5.819698 3.476950 9.817736 39 H 7.105115 9.360087 4.870886 3.484915 8.220647 40 H 5.547929 7.728985 2.501248 5.639043 6.798043 41 H 3.997213 4.827225 4.948750 10.816020 4.534241 42 H 6.587811 5.791742 8.259890 14.972107 6.464759 43 H 6.157825 5.301301 7.411725 14.657566 6.202058 44 H 3.273982 3.914143 3.771824 10.651526 4.104318 45 H 2.579396 4.189955 2.672804 8.938265 3.785608 46 H 5.611704 7.032342 2.938112 9.551406 6.684045 47 H 6.658598 7.847842 3.447474 10.482945 7.723563 48 H 5.917173 6.798913 4.142329 11.246165 6.789043 11 12 13 14 15 11 C 0.000000 12 C 2.509310 0.000000 13 C 3.417018 1.547131 0.000000 14 C 4.702708 2.531726 1.561679 0.000000 15 C 5.857271 3.896297 2.547961 1.528992 0.000000 16 C 5.373630 2.892305 2.506852 1.498938 2.477775 17 C 7.071940 4.645339 4.779251 3.903471 4.685974 18 C 6.696431 4.258347 4.247307 3.658532 4.333344 19 C 10.704275 8.841652 8.905067 8.891499 9.204063 20 C 7.523768 5.235931 5.261356 4.916233 5.447535 21 C 8.466697 6.264509 6.496416 6.126555 6.741812 22 C 9.421389 7.344431 7.562103 7.319317 7.844893 23 C 9.536827 7.549584 7.604742 7.516076 7.880232 24 C 8.707906 6.719778 6.581241 6.570251 6.810100 25 C 7.670286 5.523577 5.328726 5.212402 5.507974 26 C 3.259593 2.525762 1.516947 2.515476 3.006571 27 C 3.943399 3.625344 2.523348 3.559708 3.579301 28 C 4.531408 4.763595 3.792508 4.700390 4.584074 29 C 4.582499 5.101996 4.331936 5.070125 5.086052 30 C 3.997532 4.386579 3.831888 4.401470 4.703010 31 C 3.290464 3.087011 2.547868 3.127867 3.706350 32 H 3.117408 4.442472 5.132803 6.640837 7.573804 33 H 1.077581 2.830802 3.658667 4.710737 5.873547 34 H 4.603827 2.599567 1.920292 2.527224 3.068564 35 H 4.668604 2.762347 2.159361 1.090497 2.156212 36 H 7.948919 5.591282 5.831114 4.937212 5.689533 37 H 8.607083 6.406951 6.778232 6.291645 7.028662 38 H 10.224518 8.199166 8.518528 8.249815 8.826487 39 H 9.038664 7.190344 6.928536 7.044336 7.142346 40 H 7.165380 5.052536 4.618473 4.582886 4.722860 41 H 4.418918 3.873262 2.715410 3.788730 3.673378 42 H 5.406014 6.148916 5.411200 6.114242 6.043630 43 H 4.481845 5.046265 4.675635 5.087278 5.452004 44 H 2.665271 1.087373 2.178342 2.673551 4.141052 45 H 3.283890 1.087797 2.157245 2.833797 4.199315 46 H 6.142444 4.161613 2.760306 2.154087 1.087939 47 H 6.760147 4.691452 3.500066 2.167304 1.088796 48 H 5.807272 4.235996 2.801839 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222532 1.366979 0.000000 19 C 7.718653 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221484 0.000000 21 C 4.709607 3.022228 2.496051 3.710364 1.397613 22 C 5.960957 4.396481 3.763631 2.447627 2.416316 23 C 6.306992 5.195598 4.259283 1.428138 2.793349 24 C 5.522067 4.930383 3.751823 2.449278 2.415920 25 C 4.142013 3.752912 2.477635 3.712921 1.397102 26 C 3.835458 6.193566 5.732100 10.294080 6.750917 27 C 4.835447 7.200592 6.552162 10.588673 7.394041 28 C 6.077625 8.476377 7.895280 11.935699 8.770090 29 C 6.520189 8.906968 8.515514 12.945038 9.535675 30 C 5.821429 8.120855 7.908259 12.713395 9.053196 31 C 4.491702 6.768312 6.556211 11.450792 7.717610 32 H 7.019717 8.422449 7.637367 9.956709 7.914697 33 H 5.498919 7.237847 7.041712 11.446394 8.022516 34 H 2.529506 4.276018 3.264145 7.120493 3.851937 35 H 2.116088 4.252491 4.323023 9.779636 5.689179 36 H 3.481333 1.075996 2.203983 6.591128 2.927948 37 H 4.814708 2.731864 2.718726 4.574230 2.152966 38 H 6.848466 5.060192 4.636395 2.663075 3.397058 39 H 6.161832 5.866955 4.619033 2.666450 3.396346 40 H 3.756425 4.016530 2.671388 4.586375 2.141198 41 H 4.860432 7.124749 6.299112 9.863601 6.960368 42 H 7.577943 9.966674 9.588030 13.970035 10.605070 43 H 6.462008 8.660922 8.591102 13.577668 9.806511 44 H 3.060634 4.679214 4.609165 9.551331 5.750825 45 H 2.612776 3.914375 3.434867 7.858036 4.297241 46 H 2.746484 4.795086 4.156559 8.492998 5.033084 47 H 2.700457 4.527327 4.398579 9.380550 5.562988 48 H 3.426837 5.714410 5.382094 10.168001 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405171 1.397837 0.000000 24 C 2.778977 2.417169 1.396740 0.000000 25 C 2.406674 2.780411 2.406076 1.382415 0.000000 26 C 8.006725 9.053893 9.029218 7.937259 6.724681 27 C 8.714690 9.636459 9.416505 8.208696 7.112179 28 C 10.091504 11.018836 10.782747 9.556870 8.478985 29 C 10.813085 11.837584 11.731417 10.566263 9.411051 30 C 10.258637 11.376350 11.430814 10.364248 9.128762 31 C 8.899568 10.035894 10.144053 9.126354 7.864615 32 H 8.766185 9.322805 9.097453 8.272097 7.647408 33 H 8.957909 10.007973 10.220223 9.410088 8.289036 34 H 5.171727 6.047477 5.879175 4.757093 3.587594 35 H 6.790276 8.055146 8.380818 7.520633 6.149028 36 H 2.920024 4.238643 5.259842 5.269684 4.275321 37 H 1.081307 2.128755 3.380932 3.860038 3.390232 38 H 2.142270 1.080354 2.148093 3.394237 3.860717 39 H 3.859350 3.394566 2.147285 1.080395 2.142610 40 H 3.382829 3.860289 3.387272 2.139821 1.079925 41 H 8.304922 9.114493 8.760813 7.496285 6.497313 42 H 11.888737 12.904880 12.773570 11.589015 10.452517 43 H 10.959319 12.127338 12.268073 11.252487 9.987168 44 H 6.678170 7.855436 8.218838 7.485636 6.241811 45 H 5.251082 6.310069 6.565237 5.828795 4.665939 46 H 6.391700 7.365624 7.231927 6.067386 4.845285 47 H 6.770564 7.910616 8.043856 7.063505 5.760917 48 H 7.795468 8.883877 8.868124 7.746124 6.474168 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398944 1.382763 0.000000 29 C 2.815016 2.423808 1.382615 0.000000 30 C 2.436440 2.783112 2.378411 1.387518 0.000000 31 C 1.389479 2.373341 2.712959 2.384855 1.379955 32 H 5.219436 5.217218 5.837733 6.421956 6.417109 33 H 3.299339 4.156607 4.572513 4.310178 3.475501 34 H 3.183456 3.589351 4.971574 5.853319 5.616075 35 H 2.703277 3.936459 4.873806 4.939458 4.025452 36 H 7.237594 8.269571 9.538238 9.933428 9.099152 37 H 8.289513 9.135559 10.493396 11.097898 10.419974 38 H 10.022322 10.652029 12.034716 12.820201 12.310185 39 H 8.176287 8.266892 9.568568 10.673175 10.610420 40 H 5.921091 6.188376 7.535787 8.523223 8.337635 41 H 2.139501 1.078135 2.143343 3.396533 3.861145 42 H 3.894344 3.393714 2.137987 1.079633 2.159457 43 H 3.399036 3.862466 3.373385 2.160342 1.079989 44 H 2.875967 4.168958 5.145540 5.204538 4.236059 45 H 3.446106 4.434941 5.672222 6.126191 5.453389 46 H 3.356464 3.618661 4.725448 5.487661 5.321939 47 H 3.999981 4.622975 5.535513 5.919152 5.450330 48 H 2.664993 3.048460 3.806731 4.220483 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842060 0.000000 33 H 2.878349 4.148060 0.000000 34 H 4.418744 5.252810 5.157663 0.000000 35 H 2.790463 7.032596 4.431237 3.528510 0.000000 36 H 7.750804 9.266376 8.091092 5.310243 5.194032 37 H 9.043813 9.166854 9.002345 5.702544 6.803450 38 H 10.955920 10.101514 10.795799 7.067890 8.924639 39 H 9.443334 8.329707 9.800534 5.026525 8.055898 40 H 7.130434 7.186639 7.784754 2.795169 5.600129 41 H 3.357011 5.088617 4.841872 3.145995 4.416503 42 H 3.376703 7.120453 5.082371 6.901670 5.938005 43 H 2.127785 7.110635 3.742446 6.533512 4.513883 44 H 2.948568 5.147012 2.581322 3.520626 2.464782 45 H 4.132131 4.646108 3.732573 2.361635 3.245250 46 H 4.347485 7.416411 6.336793 2.607516 3.053047 47 H 4.501472 8.586358 6.694007 3.903159 2.518050 48 H 3.199096 7.636145 5.733029 3.698612 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700327 2.456143 0.000000 39 H 6.281163 4.940369 4.283843 0.000000 40 H 4.740894 4.280255 4.940613 2.472533 0.000000 41 H 8.198202 8.838686 10.154457 7.450075 5.522637 42 H 10.988268 12.176659 13.892001 11.657918 9.545054 43 H 9.585878 11.034364 13.026429 11.553240 9.242448 44 H 5.546396 6.652874 8.645597 8.045835 5.849812 45 H 4.817969 5.401896 7.141815 6.379219 4.346141 46 H 5.810460 6.836009 8.392482 6.285601 3.953918 47 H 5.427306 6.972935 8.846521 7.466360 5.083445 48 H 6.717018 8.086096 9.876450 7.999748 5.623562 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521896 0.000000 44 H 4.625720 6.213762 4.689115 0.000000 45 H 4.473069 7.183194 6.118075 1.769819 0.000000 46 H 3.387622 6.440844 6.183979 4.647810 4.310877 47 H 4.739953 6.824303 6.074703 4.784559 4.893250 48 H 3.332843 5.111131 4.706326 4.428239 4.766195 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766834 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395145 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3107783789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2709758115 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000024 -0.000010 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000434 -0.000001436 -0.000001846 2 9 0.000000647 -0.000000558 -0.000000313 3 9 0.000001480 0.000001609 0.000001249 4 8 0.000000830 0.000000594 -0.000000049 5 7 -0.000001920 0.000000111 0.000000173 6 7 -0.000000662 0.000000600 0.000002082 7 7 -0.000001193 0.000000457 0.000001527 8 7 -0.000001418 -0.000000075 0.000000004 9 7 -0.000000688 -0.000000345 0.000001370 10 6 -0.000001810 0.000001953 0.000001308 11 6 -0.000000623 0.000001269 0.000001427 12 6 -0.000000642 -0.000001050 -0.000000434 13 6 0.000000982 0.000000528 0.000000070 14 6 0.000000699 -0.000000045 0.000000086 15 6 0.000001498 -0.000000701 -0.000000715 16 6 0.000000790 -0.000001827 -0.000001139 17 6 -0.000000831 -0.000001378 -0.000001522 18 6 0.000000496 -0.000001099 -0.000002416 19 6 -0.000002276 0.000001637 -0.000000006 20 6 0.000000531 -0.000001421 -0.000000763 21 6 -0.000001156 -0.000001658 -0.000000576 22 6 -0.000002007 -0.000000050 -0.000000081 23 6 0.000000013 -0.000000638 0.000000406 24 6 -0.000001276 0.000000697 -0.000000694 25 6 -0.000000240 -0.000000205 0.000000503 26 6 -0.000000257 0.000000241 0.000000900 27 6 0.000001609 0.000001083 0.000000548 28 6 0.000002475 0.000002729 -0.000000999 29 6 0.000001797 0.000000134 0.000000681 30 6 0.000002481 0.000000169 -0.000001483 31 6 -0.000000299 -0.000000139 0.000000665 32 1 -0.000001865 0.000001471 0.000002410 33 1 -0.000001279 -0.000000105 0.000000515 34 1 0.000001034 -0.000000283 0.000000882 35 1 0.000000096 -0.000000783 -0.000001245 36 1 -0.000001478 -0.000001661 -0.000001676 37 1 -0.000001369 -0.000001236 -0.000000486 38 1 -0.000002083 -0.000000828 -0.000000217 39 1 0.000000068 0.000001021 0.000000888 40 1 0.000000334 0.000000303 0.000000716 41 1 0.000001798 0.000000812 0.000001123 42 1 0.000001975 0.000000872 0.000000674 43 1 0.000000756 -0.000000012 -0.000000435 44 1 -0.000001444 0.000000157 -0.000000051 45 1 -0.000000643 0.000000402 0.000000260 46 1 0.000002047 -0.000000221 -0.000000446 47 1 0.000001595 -0.000001068 -0.000001805 48 1 0.000001861 -0.000000027 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002729 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001534 RMS 0.000000368 Search for a local minimum. Step number 235 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 DE= 1.02D-10 DEPred=-3.29D-11 R=-3.11D+00 Trust test=-3.11D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00204 0.00252 0.00316 0.00598 Eigenvalues --- 0.00643 0.00752 0.01048 0.01205 0.01254 Eigenvalues --- 0.01535 0.01581 0.01672 0.01827 0.01888 Eigenvalues --- 0.01936 0.01966 0.02039 0.02084 0.02121 Eigenvalues --- 0.02162 0.02181 0.02207 0.02230 0.02257 Eigenvalues --- 0.02284 0.02317 0.02406 0.02476 0.02616 Eigenvalues --- 0.02953 0.02984 0.03909 0.03954 0.04240 Eigenvalues --- 0.04503 0.04706 0.04798 0.05090 0.05298 Eigenvalues --- 0.05432 0.05606 0.05686 0.06308 0.06621 Eigenvalues --- 0.07771 0.08195 0.08540 0.08621 0.11177 Eigenvalues --- 0.12102 0.12220 0.12930 0.13401 0.13698 Eigenvalues --- 0.14063 0.14298 0.14589 0.14971 0.15083 Eigenvalues --- 0.15416 0.15760 0.15872 0.16052 0.16701 Eigenvalues --- 0.17392 0.17914 0.18361 0.18691 0.19483 Eigenvalues --- 0.20097 0.20926 0.21580 0.21693 0.21915 Eigenvalues --- 0.22344 0.22435 0.22775 0.23032 0.23560 Eigenvalues --- 0.23985 0.24432 0.25129 0.25985 0.26496 Eigenvalues --- 0.27724 0.28517 0.29166 0.29383 0.30940 Eigenvalues --- 0.31186 0.32219 0.33236 0.34548 0.35326 Eigenvalues --- 0.36257 0.36937 0.37332 0.39660 0.40079 Eigenvalues --- 0.40526 0.41643 0.42482 0.43006 0.43886 Eigenvalues --- 0.44644 0.44916 0.45369 0.45986 0.46535 Eigenvalues --- 0.47074 0.47091 0.47671 0.47898 0.48341 Eigenvalues --- 0.48952 0.49364 0.49397 0.50263 0.51079 Eigenvalues --- 0.51426 0.52539 0.53110 0.53495 0.55186 Eigenvalues --- 0.56045 0.58397 0.59020 0.60203 0.61142 Eigenvalues --- 0.61574 0.63060 0.63660 0.64157 0.67316 Eigenvalues --- 0.70669 0.74470 1.33098 Eigenvalue 1 is 2.26D-06 Eigenvector: D76 D74 D75 D15 D73 1 -0.30982 -0.26541 -0.25462 0.22733 -0.21021 D8 D20 D16 D30 D14 1 0.17256 -0.16843 0.16707 0.16240 0.15528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.25639541D-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= 1.00000000D-04 Quartic linear search produced a step of -0.84214. Iteration 1 RMS(Cart)= 0.00009372 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 3.27788 -0.00000 0.00000 0.00001 0.00001 3.27789 R2 3.23835 -0.00000 -0.00000 0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 -0.00002 -0.00002 2.56658 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00001 2.53121 R5 2.64683 0.00000 0.00000 -0.00001 -0.00000 2.64682 R6 1.83137 0.00000 -0.00000 0.00001 0.00001 1.83138 R7 2.54717 0.00000 -0.00000 -0.00000 -0.00001 2.54716 R8 2.54392 0.00000 -0.00000 -0.00001 -0.00001 2.54391 R9 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00001 0.00001 2.49113 R11 2.56333 -0.00000 -0.00000 -0.00001 -0.00001 2.56332 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 0.00000 -0.00000 2.45687 R14 2.60014 -0.00000 -0.00000 -0.00000 -0.00001 2.60013 R15 2.18950 0.00000 0.00000 -0.00001 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00001 -0.00001 2.03509 R17 2.03633 0.00000 0.00000 -0.00001 -0.00001 2.03632 R18 2.92365 -0.00000 -0.00000 -0.00001 -0.00001 2.92364 R19 2.05484 0.00000 0.00000 -0.00001 -0.00000 2.05483 R20 2.05564 -0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95114 0.00000 0.00000 0.00002 0.00002 2.95117 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00001 -0.00000 2.88937 R24 2.83258 -0.00000 -0.00000 0.00001 0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00001 -0.00001 2.05590 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00001 0.00001 2.58322 R30 2.03334 0.00000 -0.00000 0.00001 0.00001 2.03335 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00002 0.00002 2.69880 R33 2.64110 0.00000 0.00000 0.00002 0.00002 2.64112 R34 2.64014 -0.00000 -0.00000 -0.00001 -0.00001 2.64013 R35 2.61006 -0.00000 -0.00000 0.00003 0.00003 2.61009 R36 2.04337 -0.00000 -0.00000 0.00001 0.00001 2.04338 R37 2.64153 0.00000 0.00000 0.00001 0.00001 2.64154 R38 2.04157 0.00000 -0.00000 0.00001 0.00001 2.04158 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63945 R40 2.61239 -0.00000 -0.00000 -0.00002 -0.00003 2.61236 R41 2.04165 -0.00000 -0.00000 -0.00001 -0.00001 2.04164 R42 2.04076 -0.00000 -0.00000 -0.00001 -0.00001 2.04075 R43 2.62798 0.00000 0.00000 0.00001 0.00001 2.62799 R44 2.62573 -0.00000 0.00000 -0.00002 -0.00002 2.62572 R45 2.61304 0.00000 0.00000 0.00001 0.00001 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00001 2.03739 R47 2.61276 -0.00000 -0.00000 0.00002 0.00002 2.61278 R48 2.62203 -0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00001 -0.00001 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91597 A4 2.11967 -0.00000 -0.00000 -0.00001 -0.00001 2.11966 A5 2.24491 0.00000 0.00000 0.00001 0.00002 2.24493 A6 1.78092 -0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 -0.00000 0.00001 0.00001 1.78370 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00001 -0.00001 2.01600 A10 2.11951 -0.00000 -0.00000 -0.00001 -0.00001 2.11950 A11 2.14763 0.00000 0.00000 0.00002 0.00002 2.14765 A12 1.92816 0.00000 0.00000 -0.00001 -0.00001 1.92816 A13 2.13674 -0.00000 -0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 -0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 0.00001 0.00001 1.97406 A16 1.88671 -0.00000 -0.00000 0.00001 0.00000 1.88672 A17 1.87851 -0.00000 -0.00000 -0.00003 -0.00003 1.87849 A18 1.92569 0.00000 0.00001 0.00001 0.00002 1.92571 A19 1.89643 0.00000 0.00000 0.00001 0.00001 1.89644 A20 1.90079 -0.00000 -0.00000 -0.00001 -0.00002 1.90078 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00001 0.00001 1.92720 A23 1.86251 -0.00000 0.00000 -0.00001 -0.00001 1.86250 A24 1.90328 0.00000 0.00000 -0.00000 -0.00000 1.90327 A25 1.93791 -0.00000 0.00000 -0.00000 0.00000 1.93791 A26 1.91250 -0.00000 -0.00001 0.00000 -0.00000 1.91250 A27 1.93822 -0.00000 0.00000 -0.00001 -0.00001 1.93821 A28 1.91927 0.00000 0.00000 0.00001 0.00001 1.91928 A29 1.87950 -0.00000 -0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 0.00001 0.00001 1.91686 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 -0.00001 -0.00001 1.89513 A33 1.91373 -0.00000 -0.00000 -0.00001 -0.00001 1.91372 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 0.00000 0.00000 0.00001 0.00001 1.89442 A38 1.89587 -0.00000 -0.00000 -0.00001 -0.00001 1.89586 A39 1.98503 0.00000 0.00000 -0.00000 -0.00000 1.98503 A40 2.14217 -0.00000 -0.00000 -0.00001 -0.00001 2.14215 A41 2.15597 0.00000 0.00000 0.00002 0.00002 2.15599 A42 1.92917 0.00000 0.00000 -0.00001 -0.00001 1.92916 A43 2.11098 -0.00000 -0.00000 0.00000 -0.00000 2.11098 A44 2.24269 0.00000 0.00000 0.00001 0.00001 2.24270 A45 1.99028 -0.00000 -0.00000 0.00001 0.00000 1.99028 A46 2.08532 0.00000 0.00000 -0.00001 -0.00001 2.08532 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 0.00000 2.11673 A49 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 -0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00001 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00002 0.00002 2.09498 A53 2.07947 -0.00000 -0.00000 -0.00001 -0.00002 2.07945 A54 2.09217 -0.00000 -0.00000 -0.00001 -0.00001 2.09216 A55 2.10305 0.00000 -0.00000 0.00000 0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00001 0.00001 2.08793 A57 2.09470 -0.00000 -0.00000 -0.00002 -0.00002 2.09468 A58 2.09838 0.00000 0.00000 0.00001 0.00001 2.09840 A59 2.09010 -0.00000 -0.00000 0.00001 0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00001 0.00001 2.09332 A61 2.08816 -0.00000 -0.00000 -0.00001 -0.00001 2.08814 A62 2.10172 -0.00000 -0.00000 0.00001 0.00001 2.10172 A63 2.10710 0.00000 -0.00000 0.00001 0.00001 2.10710 A64 2.07833 -0.00000 -0.00000 -0.00001 -0.00001 2.07832 A65 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09774 A66 2.10060 0.00000 0.00000 -0.00001 -0.00001 2.10060 A67 2.13658 -0.00000 -0.00000 0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 0.00000 0.00001 0.00001 2.04601 A69 2.09019 0.00000 0.00000 0.00001 0.00001 2.09020 A70 2.08740 -0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00001 -0.00000 2.10554 A72 2.07184 0.00000 0.00000 0.00001 0.00001 2.07185 A73 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 -0.00002 -0.00002 2.13700 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 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D82 0.00074 -0.00000 -0.00000 -0.00003 -0.00003 0.00071 D83 0.00780 -0.00000 0.00000 -0.00001 -0.00001 0.00779 D84 -3.14145 0.00000 0.00000 0.00000 0.00001 -3.14145 D85 0.00616 -0.00000 -0.00000 0.00001 0.00001 0.00617 D86 3.13794 -0.00000 -0.00000 -0.00001 -0.00001 3.13793 D87 -3.11501 0.00000 0.00001 0.00002 0.00002 -3.11498 D88 0.01677 0.00000 0.00001 -0.00000 0.00001 0.01678 D89 3.14086 0.00000 0.00001 -0.00002 -0.00001 3.14085 D90 0.00188 0.00000 0.00000 -0.00002 -0.00001 0.00186 D91 0.00900 0.00000 0.00001 -0.00000 0.00000 0.00900 D92 -3.12999 0.00000 0.00000 0.00000 0.00000 -3.12998 D93 3.13923 -0.00000 -0.00000 0.00001 0.00001 3.13924 D94 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 D95 -0.00497 0.00000 -0.00000 0.00001 0.00001 -0.00497 D96 3.13902 -0.00000 -0.00001 -0.00000 -0.00001 3.13901 D97 0.00007 -0.00000 -0.00000 0.00001 0.00001 0.00008 D98 -3.13378 -0.00000 -0.00000 -0.00001 -0.00001 -3.13379 D99 3.13925 0.00000 0.00000 0.00002 0.00002 3.13927 D100 0.00540 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3.12994 -0.00000 -0.00000 0.00001 0.00001 3.12995 D119 -3.13916 -0.00000 -0.00000 -0.00001 -0.00001 -3.13917 D120 -0.00296 -0.00000 -0.00000 0.00001 0.00001 -0.00295 D121 3.11709 -0.00000 -0.00000 0.00004 0.00004 3.11712 D122 0.00081 0.00000 0.00000 -0.00001 -0.00001 0.00081 D123 -0.01925 -0.00000 -0.00001 0.00002 0.00001 -0.01923 D124 -3.13552 -0.00000 -0.00000 -0.00003 -0.00003 -3.13555 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000536 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.560956D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905011 8.064267 6.675681 2 9 0 -1.752126 11.004162 3.035816 3 9 0 2.296272 9.258741 -0.100079 4 8 0 1.182294 8.323129 4.443730 5 7 0 1.088919 11.261528 5.002170 6 7 0 2.345379 11.046986 5.440479 7 7 0 2.230328 12.965920 4.247883 8 7 0 -0.469186 7.321286 6.504826 9 7 0 3.560858 4.031961 12.060152 10 6 0 2.985902 12.095681 4.963247 11 6 0 1.043491 12.403339 4.290551 12 6 0 0.041211 10.303159 5.229353 13 6 0 0.060691 9.131458 4.219237 14 6 0 -1.251260 8.299397 4.378404 15 6 0 -1.236397 7.071010 3.468099 16 6 0 -1.416657 7.872529 5.805725 17 6 0 -2.172792 7.350926 8.051047 18 6 0 -0.872611 7.022492 7.785900 19 6 0 2.813112 4.542658 11.337317 20 6 0 0.073881 6.393672 8.712177 21 6 0 -0.174441 6.353193 10.086966 22 6 0 0.717494 5.746323 10.949445 23 6 0 1.888281 5.170156 10.448197 24 6 0 2.150262 5.213752 9.076941 25 6 0 1.249550 5.820232 8.221409 26 6 0 0.169058 9.642188 2.794971 27 6 0 1.207072 9.216996 1.972958 28 6 0 1.289255 9.683979 0.674027 29 6 0 0.369415 10.570315 0.144924 30 6 0 -0.666747 11.006995 0.957875 31 6 0 -0.744696 10.537889 2.253307 32 1 0 4.037312 12.242088 5.144538 33 1 0 0.133931 12.770129 3.844080 34 1 0 1.064420 7.914953 5.314764 35 1 0 -2.087840 8.945225 4.109661 36 1 0 -2.732605 7.191877 8.956085 37 1 0 -1.064195 6.816937 10.490098 38 1 0 0.522076 5.720945 12.011679 39 1 0 3.056879 4.769972 8.691777 40 1 0 1.444526 5.849923 7.159651 41 1 0 1.945706 8.532853 2.358640 42 1 0 0.472378 10.911450 -0.874211 43 1 0 -1.409274 11.707056 0.604405 44 1 0 -0.910968 10.826213 5.183031 45 1 0 0.174112 9.901074 6.231336 46 1 0 -0.369873 6.455043 3.699023 47 1 0 -2.138641 6.478017 3.608770 48 1 0 -1.178110 7.372937 2.423898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818791 0.000000 3 F 8.625024 5.410162 0.000000 4 O 4.664190 4.216750 4.771008 0.000000 5 N 5.382805 3.464725 5.612646 2.992451 0.000000 6 N 6.163516 4.751187 5.822199 3.125007 1.347900 7 N 7.502807 4.601906 5.714219 4.763638 2.185570 8 N 2.552343 5.219535 7.417968 2.824746 4.495683 9 N 9.330567 12.580860 13.296226 9.059889 10.401550 10 C 7.340816 5.230230 5.844749 4.213674 2.072649 11 C 6.333014 3.368609 5.543968 4.085443 1.346179 12 C 3.973000 2.918744 5.880387 2.416566 1.437976 13 C 3.996048 2.862484 4.865236 1.400638 2.491472 14 C 2.840362 3.060909 5.793284 2.434546 3.826191 15 C 3.749588 3.990305 5.477026 2.893047 5.031988 16 C 1.734585 4.194290 7.112380 2.968605 4.290562 17 C 1.713660 6.218974 9.489634 5.021405 5.935252 18 C 2.539396 6.260236 8.788134 4.133327 5.437479 19 C 8.174932 11.467666 12.382350 8.029513 9.394155 20 C 3.976430 7.537373 9.529087 4.813629 6.204069 21 C 4.692617 8.592982 10.877616 6.129232 7.179344 22 C 6.063041 9.816793 11.701351 7.012867 8.119454 23 C 6.751548 10.110964 11.320296 6.818598 8.209933 24 C 6.280706 9.233237 10.030002 5.663200 7.369247 25 C 4.968434 7.922977 9.064554 4.532094 6.324318 26 C 5.196118 2.367262 3.612947 2.342001 2.887929 27 C 6.352450 3.616695 2.342131 2.627609 3.656528 28 C 7.499012 4.070740 1.339459 4.009242 4.611032 29 C 7.723531 3.611982 2.343722 4.918369 4.958658 30 C 6.809022 2.344332 3.599325 4.772135 4.416273 31 C 5.508463 1.358178 4.052423 3.662841 3.382609 32 H 8.245874 6.284644 6.279935 4.899030 3.110432 33 H 6.276804 2.707239 5.706308 4.608085 2.128156 34 H 4.198901 4.761276 5.713471 0.969124 3.361231 35 H 2.833428 2.346289 6.086102 3.345501 4.031579 36 H 2.447658 7.109462 10.562937 6.080091 6.841019 37 H 4.415225 8.577437 11.375719 6.623736 7.382928 38 H 6.760840 10.660699 12.741996 8.030012 8.952797 39 H 7.103601 9.694409 9.900723 5.846785 7.721811 40 H 4.904693 7.334220 8.065308 3.682626 5.836664 41 H 6.510443 4.498877 2.587491 2.230333 3.894612 42 H 8.747232 4.499480 2.580177 5.956835 5.918997 43 H 7.236541 2.554088 4.496845 5.736515 5.077381 44 H 3.719215 2.312951 6.376096 3.345705 2.054691 45 H 3.612797 3.890828 6.708425 2.588798 2.049037 46 H 4.228123 4.800516 5.422382 2.540385 5.189274 47 H 3.536870 4.578609 6.415329 3.889756 5.936386 48 H 4.640882 3.726893 4.690207 3.248706 5.187296 6 7 8 9 10 6 N 0.000000 7 N 2.262263 0.000000 8 N 4.789096 6.651545 0.000000 9 N 9.721525 11.942257 7.610688 0.000000 10 C 1.318250 1.356449 6.091711 10.757333 0.000000 11 C 2.203847 1.314115 5.746170 11.695461 2.078493 12 C 2.430441 3.584106 3.283124 9.918451 3.457622 13 C 3.221874 4.405820 2.963343 9.986791 4.230488 14 C 4.648984 5.823652 2.467795 10.018820 5.719034 15 C 5.703313 6.883038 3.142127 10.299168 6.731314 16 C 4.935939 6.455231 1.300120 8.868115 6.158515 17 C 6.394513 8.085771 2.300859 7.743590 7.658938 18 C 5.661538 7.580906 1.375930 6.846031 6.970849 19 C 8.791914 11.025020 6.468943 1.158631 9.884674 20 C 6.125115 8.232535 2.455155 5.380114 7.419383 21 C 7.069019 9.143630 3.722339 4.820169 8.319641 22 C 7.816377 9.966052 4.862444 3.501060 9.016352 23 C 7.734553 9.966686 5.072986 2.586774 8.902378 24 C 6.876666 9.133582 4.233082 3.505134 8.061124 25 C 6.021077 8.234786 2.855499 4.824522 7.280920 26 C 3.702505 4.172168 4.422325 11.350002 4.319220 27 C 4.082684 4.502974 5.190509 11.583454 4.515850 28 C 5.068752 4.942591 6.532430 12.913146 5.205030 29 C 5.672261 5.102567 7.190813 13.960947 5.691132 30 C 5.400763 4.801519 6.662743 13.776223 5.529023 31 C 4.468311 4.327174 5.338338 12.531525 4.867017 32 H 2.092484 2.143155 6.809786 10.745181 1.076923 33 H 3.226176 2.143891 6.093702 12.474103 3.137061 34 H 3.386191 5.292433 2.029935 8.173744 4.614558 35 H 5.083493 5.901836 3.315725 10.920543 6.032980 36 H 7.280609 8.951952 3.338935 7.695971 8.525923 37 H 7.417355 9.361042 4.060886 5.622479 8.649537 38 H 8.652850 10.755665 5.819719 3.476955 9.817743 39 H 7.104792 9.359752 4.870841 3.484911 8.220279 40 H 5.547661 7.728732 2.501199 5.639039 6.797759 41 H 3.997291 4.827250 4.948783 10.816011 4.534285 42 H 6.588005 5.791984 8.259903 14.972101 6.464992 43 H 6.157980 5.301544 7.411728 14.657539 6.202266 44 H 3.273960 3.914152 3.771847 10.651474 4.104320 45 H 2.579334 4.189915 2.672814 8.938212 3.785566 46 H 5.611702 7.032341 2.938158 9.551464 6.684032 47 H 6.658608 7.847882 3.447510 10.483002 7.723581 48 H 5.917209 6.798958 4.142368 11.246214 6.789079 11 12 13 14 15 11 C 0.000000 12 C 2.509317 0.000000 13 C 3.417044 1.547125 0.000000 14 C 4.702758 2.531729 1.561689 0.000000 15 C 5.857307 3.896291 2.547958 1.528991 0.000000 16 C 5.373669 2.892325 2.506871 1.498939 2.477786 17 C 7.071965 4.645369 4.779279 3.903476 4.686000 18 C 6.696449 4.258378 4.247337 3.658537 4.333371 19 C 10.704148 8.841609 8.905053 8.891495 9.204112 20 C 7.523764 5.235955 5.261383 4.916236 5.447565 21 C 8.466762 6.264595 6.496483 6.126576 6.741841 22 C 9.421413 7.344493 7.562158 7.319342 7.844936 23 C 9.536730 7.549551 7.604731 7.516066 7.880268 24 C 8.707734 6.719680 6.581186 6.570221 6.810137 25 C 7.670163 5.523506 5.328694 5.212389 5.508024 26 C 3.259654 2.525756 1.516945 2.515482 3.006553 27 C 3.943447 3.625340 2.523347 3.559713 3.579280 28 C 4.531508 4.763611 3.792515 4.700393 4.584033 29 C 4.582638 5.102009 4.331933 5.070109 5.085986 30 C 3.997677 4.386583 3.831878 4.401450 4.702946 31 C 3.290575 3.087005 2.547858 3.127857 3.706311 32 H 3.117412 4.442461 5.132807 6.640840 7.573803 33 H 1.077576 2.830816 3.658693 4.710806 5.873595 34 H 4.603809 2.599573 1.920296 2.527240 3.068578 35 H 4.668673 2.762345 2.159369 1.090496 2.156209 36 H 7.948928 5.591303 5.831141 4.937221 5.689573 37 H 8.607242 6.407113 6.778352 6.291699 7.028703 38 H 10.224582 8.199260 8.518604 8.249850 8.826532 39 H 9.038408 7.190188 6.928443 7.044295 7.142395 40 H 7.165181 5.052391 4.618387 4.582850 4.722918 41 H 4.418929 3.873252 2.715407 3.788739 3.673372 42 H 5.406169 6.148935 5.411198 6.114222 6.043553 43 H 4.482023 5.046283 4.675630 5.087256 5.451931 44 H 2.665287 1.087371 2.178351 2.673578 4.141068 45 H 3.283869 1.087799 2.157247 2.833798 4.199319 46 H 6.142453 4.161598 2.760291 2.154077 1.087936 47 H 6.760195 4.691455 3.500069 2.167305 1.088795 48 H 5.807310 4.235979 2.801833 2.164203 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425959 0.000000 18 C 2.222531 1.366983 0.000000 19 C 7.718646 6.598877 5.687415 0.000000 20 C 3.585552 2.530013 1.466031 4.221493 0.000000 21 C 4.709619 3.022226 2.496058 3.710375 1.397622 22 C 5.960974 4.396501 3.763649 2.447625 2.416334 23 C 6.306978 5.195613 4.259283 1.428146 2.793350 24 C 5.522034 4.930392 3.751811 2.449294 2.415911 25 C 4.141993 3.752928 2.477632 3.712924 1.397098 26 C 3.835469 6.193584 5.732125 10.294072 6.750944 27 C 4.835458 7.200616 6.552193 10.588675 7.394076 28 C 6.077634 8.476398 7.895310 11.935707 8.770126 29 C 6.520182 8.906967 8.515527 12.945036 9.535696 30 C 5.821417 8.120844 7.908260 12.713375 9.053202 31 C 4.491698 6.768307 6.556216 11.450766 7.717616 32 H 7.019686 8.422390 7.637298 9.956425 7.914594 33 H 5.498987 7.237907 7.041762 11.446305 8.022541 34 H 2.529543 4.276086 3.264214 7.120495 3.851997 35 H 2.116081 4.252473 4.323011 9.779619 5.689166 36 H 3.481347 1.076003 2.203997 6.591176 2.927966 37 H 4.814753 2.731868 2.718757 4.574236 2.152991 38 H 6.848493 5.060213 4.636419 2.663076 3.397080 39 H 6.161792 5.866968 4.619020 2.666454 3.396336 40 H 3.756383 4.016539 2.671372 4.586379 2.141184 41 H 4.860443 7.124779 6.299147 9.863605 6.960407 42 H 7.577931 9.966668 9.588040 13.970038 10.605090 43 H 6.461995 8.660907 8.591101 13.577649 9.806516 44 H 3.060673 4.679246 4.609197 9.551287 5.750845 45 H 2.612793 3.914405 3.434900 7.857989 4.297265 46 H 2.746492 4.795126 4.156599 8.493065 5.033130 47 H 2.700470 4.527356 4.398602 9.380613 5.563014 48 H 3.426843 5.714428 5.382120 10.168057 6.486054 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 2.405179 1.397842 0.000000 24 C 2.778978 2.417174 1.396738 0.000000 25 C 2.406678 2.780418 2.406067 1.382402 0.000000 26 C 8.006789 9.053949 9.029212 7.937214 6.724659 27 C 8.714762 9.636524 9.416509 8.208663 7.112170 28 C 10.091579 11.018905 10.782756 9.556842 8.478980 29 C 10.813145 11.837641 11.731415 10.566225 9.411033 30 C 10.258682 11.376391 11.430795 10.364190 9.128726 31 C 8.899612 10.035932 10.144030 9.126292 7.864575 32 H 8.766159 9.322720 9.097217 8.271775 7.647156 33 H 8.958001 10.008027 10.220161 9.409955 8.288949 34 H 5.171826 6.047558 5.879183 4.757049 3.587578 35 H 6.790280 8.055155 8.380795 7.520590 6.149002 36 H 2.920015 4.238666 5.259880 5.269723 4.275361 37 H 1.081312 2.128763 3.380940 3.860045 3.390248 38 H 2.142287 1.080358 2.148107 3.394249 3.860728 39 H 3.859348 3.394562 2.147272 1.080392 2.142600 40 H 3.382826 3.860292 3.387261 2.139808 1.079921 41 H 8.304997 9.114560 8.760820 7.496255 6.497308 42 H 11.888796 12.904939 12.773572 11.588980 10.452502 43 H 10.959363 12.127380 12.268055 11.252429 9.987131 44 H 6.678246 7.855490 8.218805 7.485545 6.241749 45 H 5.251175 6.310133 6.565202 5.828690 4.665858 46 H 6.391744 7.365683 7.231981 6.067445 4.845358 47 H 6.770575 7.910650 8.043902 7.063565 5.760985 48 H 7.795502 8.883926 8.868166 7.746168 6.474223 26 27 28 29 30 26 C 0.000000 27 C 1.390671 0.000000 28 C 2.398956 1.382768 0.000000 29 C 2.815015 2.423808 1.382623 0.000000 30 C 2.436430 2.783107 2.378420 1.387519 0.000000 31 C 1.389470 2.373342 2.712977 2.384863 1.379956 32 H 5.219514 5.217313 5.837911 6.422182 6.417302 33 H 3.299376 4.156619 4.572563 4.310265 3.475616 34 H 3.183453 3.589336 4.971564 5.853309 5.616061 35 H 2.703286 3.936471 4.873819 4.939449 4.025439 36 H 7.237610 8.269597 9.538261 9.933425 9.099135 37 H 8.289628 9.135678 10.493517 11.098004 10.420068 38 H 10.022399 10.652114 12.034806 12.820279 12.310248 39 H 8.176205 8.266822 9.568505 10.673104 10.610329 40 H 5.921023 6.188324 7.535742 8.523165 8.337559 41 H 2.139506 1.078139 2.143348 3.396540 3.861144 42 H 3.894345 3.393717 2.137992 1.079634 2.159461 43 H 3.399028 3.862461 3.373388 2.160333 1.079988 44 H 2.875970 4.168962 5.145561 5.204554 4.236067 45 H 3.446107 4.434947 5.672245 6.126209 5.453393 46 H 3.356434 3.618624 4.725392 5.487588 5.321869 47 H 3.999966 4.622952 5.535466 5.919078 5.450263 48 H 2.664968 3.048441 3.806685 4.220400 3.951846 31 32 33 34 35 31 C 0.000000 32 H 5.842184 0.000000 33 H 2.878445 4.148059 0.000000 34 H 4.418734 5.252728 5.157660 0.000000 35 H 2.790460 7.032621 4.431331 3.528523 0.000000 36 H 7.750795 9.266299 8.091138 5.310317 5.194014 37 H 9.043909 9.166932 9.002530 5.702694 6.803487 38 H 10.955980 10.101476 10.795893 7.067990 8.924659 39 H 9.443238 8.329266 9.800321 5.026432 8.055846 40 H 7.130352 7.186306 7.784595 2.795074 5.600084 41 H 3.357012 5.088661 4.841856 3.145971 4.416517 42 H 3.376711 7.120722 5.082470 6.901660 5.937990 43 H 2.127791 7.110862 3.742606 6.533505 4.513865 44 H 2.948569 5.147004 2.581358 3.520646 2.464806 45 H 4.132125 4.646050 3.732570 2.361658 3.245240 46 H 4.347438 7.416379 6.336811 2.607519 3.053038 47 H 4.501436 8.586355 6.694074 3.903178 2.518052 48 H 3.199041 7.636172 5.733066 3.698625 2.478204 36 37 38 39 40 36 H 0.000000 37 H 2.297252 0.000000 38 H 4.700345 2.456148 0.000000 39 H 6.281211 4.940372 4.283845 0.000000 40 H 4.740932 4.280265 4.940620 2.472527 0.000000 41 H 8.198238 8.838805 10.154542 7.450007 5.522590 42 H 10.988260 12.176764 13.892083 11.657852 9.545001 43 H 9.585855 11.034458 13.026493 11.553149 9.242371 44 H 5.546414 6.653024 8.645682 8.045693 5.849687 45 H 4.817989 5.402070 7.141913 6.379054 4.345980 46 H 5.810520 6.836062 8.392540 6.285674 3.954005 47 H 5.427354 6.972945 8.846550 7.466445 5.083536 48 H 6.717046 8.086142 9.876500 7.999805 5.623624 41 42 43 44 45 41 H 0.000000 42 H 4.275481 0.000000 43 H 4.940526 2.521886 0.000000 44 H 4.625719 6.213782 4.689137 0.000000 45 H 4.473070 7.183217 6.118090 1.769809 0.000000 46 H 3.387599 6.440761 6.183903 4.647816 4.310877 47 H 4.739944 6.824212 6.074623 4.784589 4.893261 48 H 3.332850 5.111037 4.706227 4.428238 4.766190 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766839 1.768453 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395104 0.0704345 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3055490127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2657466373 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000049 -0.000017 0.000027 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000055 -0.000020 0.000031 Rot= 1.000000 0.000001 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000435 -0.000002683 -0.000002502 2 9 -0.000002644 0.000003137 0.000003676 3 9 0.000002406 0.000001600 0.000001530 4 8 -0.000000721 -0.000005167 0.000008675 5 7 -0.000003368 0.000001121 0.000008336 6 7 0.000005510 -0.000003957 -0.000007790 7 7 -0.000000097 0.000005594 -0.000004140 8 7 -0.000001984 -0.000002832 -0.000005514 9 7 0.000003163 -0.000001609 0.000005898 10 6 -0.000010586 -0.000001558 0.000010708 11 6 0.000003680 -0.000001224 -0.000002301 12 6 0.000000515 0.000001319 0.000007326 13 6 -0.000002545 0.000000701 -0.000000300 14 6 0.000004264 0.000002077 -0.000000543 15 6 -0.000000531 -0.000000322 0.000000394 16 6 0.000000277 0.000001966 0.000000815 17 6 0.000000490 -0.000001685 -0.000000820 18 6 -0.000001956 0.000000810 0.000001665 19 6 -0.000008846 0.000003747 -0.000010389 20 6 -0.000003783 0.000001644 0.000011213 21 6 0.000006187 -0.000005596 0.000002901 22 6 -0.000006933 0.000005124 -0.000010283 23 6 -0.000002226 -0.000000457 0.000011177 24 6 0.000006462 -0.000003984 0.000007331 25 6 -0.000005817 0.000003479 -0.000005642 26 6 0.000006469 -0.000004089 0.000000821 27 6 0.000003467 0.000000776 -0.000003031 28 6 -0.000006700 0.000006239 0.000004222 29 6 0.000006857 -0.000003175 0.000003339 30 6 0.000003893 -0.000000507 -0.000004559 31 6 -0.000000941 0.000000640 -0.000007365 32 1 0.000001034 0.000003584 0.000003006 33 1 -0.000004734 0.000000619 -0.000001496 34 1 0.000001658 0.000002910 -0.000004048 35 1 0.000000509 -0.000000453 -0.000001670 36 1 0.000000960 -0.000002111 -0.000005991 37 1 0.000001199 -0.000003236 -0.000003694 38 1 -0.000001363 -0.000001186 -0.000003392 39 1 0.000001683 -0.000000241 -0.000000993 40 1 0.000001419 -0.000000243 -0.000001735 41 1 -0.000000226 0.000002422 0.000000149 42 1 0.000001405 0.000001093 0.000001366 43 1 -0.000000064 0.000000862 0.000000462 44 1 -0.000003237 -0.000000236 -0.000002289 45 1 -0.000001661 -0.000001357 -0.000000856 46 1 0.000003324 -0.000001950 -0.000001435 47 1 0.000001478 -0.000001500 -0.000000916 48 1 0.000003089 -0.000000108 -0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011213 RMS 0.000004026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012280 RMS 0.000002244 Search for a local minimum. Step number 236 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 DE= 2.84D-09 DEPred=-1.56D-10 R=-1.82D+01 Trust test=-1.82D+01 RLast= 3.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00012 0.00226 0.00265 0.00341 0.00604 Eigenvalues --- 0.00671 0.00742 0.01043 0.01123 0.01519 Eigenvalues --- 0.01531 0.01565 0.01813 0.01823 0.01911 Eigenvalues --- 0.01959 0.02019 0.02068 0.02109 0.02150 Eigenvalues --- 0.02165 0.02170 0.02213 0.02242 0.02276 Eigenvalues --- 0.02309 0.02383 0.02399 0.02495 0.02794 Eigenvalues --- 0.02971 0.03566 0.03894 0.04162 0.04416 Eigenvalues --- 0.04516 0.04716 0.05075 0.05263 0.05401 Eigenvalues --- 0.05549 0.05593 0.05815 0.06196 0.06663 Eigenvalues --- 0.07958 0.08271 0.08531 0.08672 0.11166 Eigenvalues --- 0.11707 0.12835 0.13058 0.13594 0.13679 Eigenvalues --- 0.14216 0.14274 0.14453 0.14826 0.15165 Eigenvalues --- 0.15333 0.15599 0.15873 0.16118 0.16681 Eigenvalues --- 0.17341 0.17747 0.18299 0.18773 0.19632 Eigenvalues --- 0.20529 0.20608 0.21346 0.21768 0.21819 Eigenvalues --- 0.22322 0.22501 0.22738 0.23474 0.23613 Eigenvalues --- 0.24097 0.24561 0.25111 0.26069 0.26568 Eigenvalues --- 0.27973 0.28722 0.29045 0.30119 0.30896 Eigenvalues --- 0.31881 0.32667 0.33590 0.34970 0.35451 Eigenvalues --- 0.36221 0.37127 0.37399 0.39457 0.40207 Eigenvalues --- 0.40389 0.41474 0.41589 0.42345 0.43260 Eigenvalues --- 0.44420 0.45012 0.45360 0.46000 0.46345 Eigenvalues --- 0.46577 0.47421 0.47706 0.47909 0.48338 Eigenvalues --- 0.48918 0.49288 0.49353 0.50045 0.50954 Eigenvalues --- 0.51666 0.51858 0.52921 0.53216 0.55035 Eigenvalues --- 0.55746 0.58402 0.58761 0.59969 0.61053 Eigenvalues --- 0.61313 0.63036 0.63645 0.64072 0.67139 Eigenvalues --- 0.70534 0.74467 1.33342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.99996494D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01761 0.98239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073156 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00001 0.00002 0.00001 3.27790 R2 3.23835 -0.00000 0.00000 -0.00001 -0.00001 3.23834 R3 2.56658 0.00001 0.00002 -0.00003 -0.00001 2.56657 R4 2.53121 -0.00000 0.00001 0.00001 0.00002 2.53123 R5 2.64682 0.00000 0.00000 0.00002 0.00002 2.64684 R6 1.83138 -0.00001 -0.00001 0.00001 0.00000 1.83138 R7 2.54716 0.00000 0.00001 -0.00006 -0.00006 2.54710 R8 2.54391 0.00000 0.00001 -0.00002 -0.00001 2.54390 R9 2.71738 -0.00000 -0.00000 -0.00004 -0.00004 2.71734 R10 2.49113 -0.00000 -0.00001 -0.00002 -0.00003 2.49110 R11 2.56332 0.00000 0.00001 0.00004 0.00005 2.56337 R12 2.48332 -0.00000 0.00000 0.00005 0.00005 2.48337 R13 2.45687 -0.00000 0.00000 -0.00004 -0.00004 2.45683 R14 2.60013 0.00000 0.00001 0.00003 0.00003 2.60016 R15 2.18950 0.00001 0.00000 0.00001 0.00002 2.18951 R16 2.03509 0.00000 0.00001 0.00001 0.00002 2.03511 R17 2.03632 0.00000 0.00001 0.00001 0.00001 2.03634 R18 2.92364 -0.00000 0.00001 0.00005 0.00006 2.92371 R19 2.05483 0.00000 0.00000 -0.00000 -0.00000 2.05483 R20 2.05564 -0.00000 -0.00000 -0.00002 -0.00003 2.05562 R21 2.95117 -0.00001 -0.00002 0.00003 0.00001 2.95117 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88937 0.00000 0.00000 -0.00000 0.00000 2.88937 R24 2.83258 -0.00000 -0.00000 -0.00004 -0.00004 2.83254 R25 2.06074 0.00000 0.00000 -0.00003 -0.00003 2.06071 R26 2.05590 0.00000 0.00000 -0.00001 -0.00000 2.05590 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00001 -0.00001 2.05703 R29 2.58322 -0.00000 -0.00001 -0.00001 -0.00002 2.58320 R30 2.03335 -0.00000 -0.00001 0.00001 -0.00000 2.03335 R31 2.77040 0.00000 0.00000 -0.00001 -0.00000 2.77039 R32 2.69880 -0.00001 -0.00002 -0.00009 -0.00010 2.69870 R33 2.64112 -0.00001 -0.00002 0.00002 -0.00000 2.64112 R34 2.64013 0.00000 0.00001 -0.00003 -0.00002 2.64011 R35 2.61009 -0.00001 -0.00003 -0.00001 -0.00004 2.61005 R36 2.04338 -0.00000 -0.00001 0.00001 -0.00000 2.04338 R37 2.64154 -0.00000 -0.00001 -0.00002 -0.00003 2.64151 R38 2.04158 -0.00000 -0.00001 -0.00001 -0.00002 2.04156 R39 2.63945 0.00000 0.00000 -0.00003 -0.00003 2.63943 R40 2.61236 0.00001 0.00002 -0.00002 0.00000 2.61236 R41 2.04164 0.00000 0.00001 -0.00002 -0.00001 2.04163 R42 2.04075 0.00000 0.00001 -0.00001 0.00000 2.04076 R43 2.62799 -0.00000 -0.00001 -0.00000 -0.00001 2.62798 R44 2.62572 0.00001 0.00002 -0.00003 -0.00002 2.62570 R45 2.61305 -0.00000 -0.00001 0.00002 0.00001 2.61307 R46 2.03739 -0.00000 -0.00001 0.00003 0.00002 2.03741 R47 2.61278 -0.00001 -0.00002 -0.00002 -0.00003 2.61275 R48 2.62203 -0.00000 -0.00000 -0.00004 -0.00004 2.62199 R49 2.04021 -0.00000 -0.00000 0.00001 0.00001 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-0.00000 -0.00001 0.00003 0.00002 0.00623 D116 3.13926 -0.00000 -0.00001 0.00000 -0.00001 3.13925 D117 -0.00627 -0.00000 0.00001 0.00003 0.00004 -0.00623 D118 3.12995 -0.00000 -0.00001 0.00003 0.00001 3.12996 D119 -3.13917 0.00000 0.00001 0.00006 0.00007 -3.13910 D120 -0.00295 -0.00000 -0.00001 0.00005 0.00003 -0.00291 D121 3.11712 -0.00000 -0.00003 -0.00009 -0.00013 3.11699 D122 0.00081 0.00000 0.00001 -0.00005 -0.00004 0.00077 D123 -0.01923 -0.00000 -0.00001 -0.00008 -0.00010 -0.01933 D124 -3.13555 0.00000 0.00003 -0.00004 -0.00001 -3.13556 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003989 0.000006 NO RMS Displacement 0.000732 0.000004 NO Predicted change in Energy=-3.577490D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904517 8.065685 6.676041 2 9 0 -1.752112 11.003800 3.035805 3 9 0 2.296808 9.259194 -0.099848 4 8 0 1.182414 8.323041 4.443800 5 7 0 1.088507 11.261628 5.002197 6 7 0 2.345079 11.047391 5.440240 7 7 0 2.229244 12.966452 4.247866 8 7 0 -0.469352 7.320704 6.504588 9 7 0 3.560508 4.031256 12.059890 10 6 0 2.985174 12.096365 4.963091 11 6 0 1.042575 12.403466 4.290666 12 6 0 0.041100 10.302968 5.229412 13 6 0 0.060743 9.131276 4.219238 14 6 0 -1.251140 8.299075 4.378277 15 6 0 -1.235958 7.070571 3.468134 16 6 0 -1.416611 7.872455 5.805641 17 6 0 -2.172364 7.352282 8.051405 18 6 0 -0.872537 7.022738 7.785950 19 6 0 2.812870 4.542002 11.336963 20 6 0 0.073872 6.393652 8.712127 21 6 0 -0.173969 6.353860 10.087022 22 6 0 0.717867 5.746744 10.949397 23 6 0 1.888127 5.169694 10.447974 24 6 0 2.149669 5.212654 9.076628 25 6 0 1.249016 5.819327 8.221169 26 6 0 0.169179 9.642030 2.794983 27 6 0 1.207320 9.217017 1.973046 28 6 0 1.289619 9.684193 0.674184 29 6 0 0.369740 10.570460 0.145079 30 6 0 -0.666575 11.006891 0.957932 31 6 0 -0.744617 10.537665 2.253305 32 1 0 4.036572 12.243109 5.144237 33 1 0 0.132842 12.770011 3.844330 34 1 0 1.064539 7.914692 5.314755 35 1 0 -2.087737 8.944764 4.109326 36 1 0 -2.732029 7.193988 8.956664 37 1 0 -1.063237 6.818399 10.490310 38 1 0 0.522781 5.721865 12.011693 39 1 0 3.055933 4.768294 8.691319 40 1 0 1.443644 5.848556 7.159333 41 1 0 1.946011 8.532929 2.358745 42 1 0 0.472795 10.911760 -0.873996 43 1 0 -1.409135 11.706887 0.604411 44 1 0 -0.911245 10.825742 5.183343 45 1 0 0.174286 9.900826 6.231320 46 1 0 -0.369610 6.454567 3.699609 47 1 0 -2.138341 6.477692 3.608419 48 1 0 -1.177106 7.372397 2.423939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817870 0.000000 3 F 8.625017 5.410150 0.000000 4 O 4.663919 4.216676 4.771058 0.000000 5 N 5.381454 3.464432 5.612539 2.992643 0.000000 6 N 6.162469 4.750808 5.821732 3.125182 1.347869 7 N 7.501270 4.601336 5.714101 4.763980 2.185572 8 N 2.552337 5.219494 7.418083 2.824864 4.496107 9 N 9.330542 12.580716 13.296146 9.059778 10.401928 10 C 7.339553 5.229724 5.844377 4.213974 2.072598 11 C 6.331342 3.368088 5.544020 4.085691 1.346172 12 C 3.971754 2.918679 5.880366 2.416588 1.437956 13 C 3.995514 2.862395 4.865271 1.400648 2.491530 14 C 2.840395 3.060840 5.793390 2.434553 3.826217 15 C 3.750335 3.990440 5.477317 2.892945 5.032042 16 C 1.734589 4.194029 7.112477 2.968597 4.290412 17 C 1.713656 6.218234 9.489612 5.021127 5.934133 18 C 2.539406 6.259903 8.788191 4.133229 5.437202 19 C 8.174904 11.467481 12.382200 8.029343 9.394470 20 C 3.976449 7.537129 9.529097 4.813525 6.204051 21 C 4.692657 8.592563 10.877409 6.128899 7.178822 22 C 6.063063 9.816434 11.701119 7.012553 8.119145 23 C 6.751569 10.110805 11.320229 6.818485 8.210210 24 C 6.280717 9.233245 10.030147 5.663320 7.370016 25 C 4.968439 7.922975 9.064761 4.532277 6.325044 26 C 5.195679 2.367229 3.612952 2.342002 2.887915 27 C 6.352238 3.616667 2.342148 2.627630 3.656542 28 C 7.498842 4.070718 1.339470 4.009268 4.610904 29 C 7.723220 3.611971 2.343715 4.918367 4.958421 30 C 6.808513 2.344345 3.599303 4.772115 4.416025 31 C 5.507853 1.358172 4.052418 3.662823 3.382435 32 H 8.244757 6.284125 6.279407 4.899363 3.110397 33 H 6.274936 2.706708 5.706586 4.608308 2.128185 34 H 4.198727 4.761273 5.713501 0.969126 3.361584 35 H 2.833361 2.346214 6.086070 3.345489 4.031576 36 H 2.447622 7.108550 10.562892 6.079767 6.839591 37 H 4.415279 8.576816 11.375361 6.623230 7.381847 38 H 6.760847 10.660232 12.741637 8.029585 8.952210 39 H 7.103598 9.694518 9.900964 5.847027 7.722938 40 H 4.904666 7.334363 8.065733 3.683129 5.837868 41 H 6.510375 4.498858 2.587509 2.230378 3.894733 42 H 8.746967 4.499469 2.580175 5.956843 5.918712 43 H 7.235966 2.554141 4.496799 5.736501 5.077104 44 H 3.717417 2.313154 6.376346 3.345720 2.054707 45 H 3.611724 3.890871 6.708240 2.588620 2.048981 46 H 4.228546 4.800778 5.423246 2.540433 5.189478 47 H 3.538228 4.578505 6.415492 3.889806 5.936430 48 H 4.641656 3.727211 4.690158 3.248214 5.187150 6 7 8 9 10 6 N 0.000000 7 N 2.262293 0.000000 8 N 4.789786 6.652044 0.000000 9 N 9.722303 11.943103 7.610626 0.000000 10 C 1.318234 1.356477 6.092364 10.758324 0.000000 11 C 2.203855 1.314142 5.746463 11.695928 2.078499 12 C 2.430418 3.584070 3.283372 9.918469 3.457568 13 C 3.221884 4.405882 2.963442 9.986710 4.230528 14 C 4.649063 5.823615 2.467711 10.018653 5.719071 15 C 5.703343 6.883097 3.141704 10.298631 6.731379 16 C 4.935995 6.455055 1.300098 8.868041 6.158492 17 C 6.393692 8.084552 2.300846 7.743577 7.657951 18 C 5.661558 7.580688 1.375948 6.845978 6.970808 19 C 8.792625 11.025756 6.468850 1.158640 9.885562 20 C 6.125431 8.232676 2.455147 5.380062 7.419696 21 C 7.068764 9.143170 3.722348 4.820064 8.319328 22 C 7.816360 9.965891 4.862424 3.500957 9.016331 23 C 7.735213 9.967304 5.072953 2.586730 8.903158 24 C 6.877911 9.134805 4.233030 3.505142 8.062551 25 C 6.022256 8.235860 2.855446 4.824518 7.282206 26 C 3.702291 4.172112 4.422379 11.349907 4.319060 27 C 4.082426 4.503043 5.190578 11.583351 4.515726 28 C 5.068293 4.942401 6.532508 12.913053 5.204633 29 C 5.671698 5.102097 7.190851 13.960835 5.690529 30 C 5.400258 4.800970 6.662752 13.776109 5.528429 31 C 4.467952 4.326792 5.338353 12.531423 4.866603 32 H 2.092489 2.143161 6.810578 10.746507 1.076933 33 H 3.226196 2.143906 6.093813 12.474380 3.137073 34 H 3.386641 5.292927 2.030109 8.173603 4.615073 35 H 5.083525 5.901652 3.315724 10.920472 6.032904 36 H 7.279490 8.950327 3.338928 7.696032 8.524572 37 H 7.416481 9.359867 4.060910 5.622345 8.648509 38 H 8.652513 10.755142 5.819693 3.476819 9.817353 39 H 7.106468 9.361490 4.870752 3.484981 8.222245 40 H 5.549392 7.730347 2.501093 5.639073 6.799626 41 H 3.997172 4.827539 4.948886 10.815908 4.534375 42 H 6.587369 5.791403 8.259953 14.971998 6.464281 43 H 6.157459 5.300856 7.411739 14.657444 6.201592 44 H 3.273953 3.914133 3.771769 10.651221 4.104276 45 H 2.579294 4.189870 2.673195 8.938153 3.785484 46 H 5.611895 7.032730 2.937354 9.550527 6.684374 47 H 6.658736 7.847847 3.447316 10.482810 7.723667 48 H 5.916877 6.798778 4.141893 11.245433 6.788795 11 12 13 14 15 11 C 0.000000 12 C 2.509241 0.000000 13 C 3.417064 1.547159 0.000000 14 C 4.702640 2.531778 1.561694 0.000000 15 C 5.857307 3.896328 2.547959 1.528991 0.000000 16 C 5.373342 2.892120 2.506767 1.498917 2.477820 17 C 7.070605 4.644310 4.778816 3.903452 4.686426 18 C 6.696036 4.257996 4.247161 3.658498 4.333347 19 C 10.704525 8.841585 8.904923 8.891292 9.203540 20 C 7.523667 5.235755 5.261255 4.916151 5.447324 21 C 8.466136 6.264031 6.496154 6.126494 6.741749 22 C 9.421045 7.344074 7.561872 7.319221 7.844696 23 C 9.537026 7.549530 7.604644 7.515932 7.879810 24 C 8.708551 6.720003 6.581295 6.570083 6.809518 25 C 7.670877 5.523831 5.328832 5.212269 5.507454 26 C 3.259665 2.525804 1.516948 2.515483 3.006650 27 C 3.943597 3.625366 2.523365 3.559744 3.579403 28 C 4.531492 4.763590 3.792527 4.700459 4.584290 29 C 4.582413 5.101961 4.331917 5.070149 5.086274 30 C 3.997341 4.386554 3.831846 4.401448 4.703182 31 C 3.290305 3.087012 2.547828 3.127836 3.706476 32 H 3.117421 4.442432 5.132869 6.640933 7.573905 33 H 1.077583 2.830755 3.658709 4.710603 5.873564 34 H 4.604165 2.599726 1.920375 2.527272 3.068360 35 H 4.668443 2.762473 2.159359 1.090479 2.156213 36 H 7.947190 5.590027 5.830597 4.937193 5.690116 37 H 8.605986 6.406155 6.777837 6.291633 7.028825 38 H 10.223905 8.198650 8.518211 8.249718 8.826357 39 H 9.039646 7.190733 6.928656 7.044119 7.141601 40 H 7.166376 5.053070 4.618747 4.582704 4.722133 41 H 4.419227 3.873300 2.715454 3.788795 3.673440 42 H 5.405883 6.148869 5.411187 6.114282 6.043895 43 H 4.481582 5.046266 4.675606 5.087260 5.452185 44 H 2.665240 1.087371 2.178411 2.673519 4.141097 45 H 3.283789 1.087785 2.157214 2.833939 4.199325 46 H 6.142721 4.161632 2.760433 2.154042 1.087934 47 H 6.760065 4.691516 3.500082 2.167313 1.088798 48 H 5.807177 4.235912 2.801611 2.164174 1.088533 16 17 18 19 20 16 C 0.000000 17 C 2.425942 0.000000 18 C 2.222534 1.366973 0.000000 19 C 7.718546 6.598873 5.687352 0.000000 20 C 3.585534 2.530040 1.466030 4.221432 0.000000 21 C 4.709619 3.022278 2.496062 3.710309 1.397621 22 C 5.960946 4.396539 3.763635 2.447580 2.416319 23 C 6.306938 5.195654 4.259274 1.428093 2.793342 24 C 5.521979 4.930422 3.751798 2.449229 2.415896 25 C 4.141941 3.752947 2.477620 3.712866 1.397087 26 C 3.835386 6.193201 5.731982 10.293921 6.750824 27 C 4.835457 7.200413 6.552138 10.588508 7.394005 28 C 6.077658 8.476233 7.895282 11.935547 8.770076 29 C 6.520142 8.906680 8.515427 12.944863 9.535595 30 C 5.821299 8.120402 7.908080 12.713206 9.053053 31 C 4.491549 6.767798 6.556007 11.450613 7.717457 32 H 7.019778 8.421562 7.637426 9.957628 7.915111 33 H 5.498510 7.236384 7.041187 11.446495 8.022274 34 H 2.529596 4.275874 3.264146 7.120302 3.851898 35 H 2.116068 4.252429 4.323015 9.779520 5.689157 36 H 3.481320 1.076000 2.203998 6.591264 2.928039 37 H 4.814772 2.731932 2.718765 4.574168 2.152989 38 H 6.848457 5.060232 4.636387 2.663052 3.397051 39 H 6.161705 5.866990 4.618992 2.666406 3.396308 40 H 3.756290 4.016529 2.671339 4.586334 2.141162 41 H 4.860508 7.124697 6.299162 9.863434 6.960378 42 H 7.577914 9.966420 9.587965 13.969871 10.605008 43 H 6.461866 8.660417 8.590907 13.577503 9.806367 44 H 3.060156 4.677726 4.608459 9.550993 5.750321 45 H 2.612747 3.913381 3.434546 7.857908 4.297064 46 H 2.746268 4.795200 4.156193 8.492071 5.032467 47 H 2.700748 4.528376 4.398989 9.380394 5.563163 48 H 3.426854 5.714832 5.382024 10.167253 6.485691 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 2.405156 1.397827 0.000000 24 C 2.778947 2.417142 1.396725 0.000000 25 C 2.406662 2.780399 2.406065 1.382403 0.000000 26 C 8.006475 9.053661 9.029111 7.937303 6.724775 27 C 8.714484 9.636246 9.416407 8.208765 7.112319 28 C 10.091320 11.018639 10.782666 9.556956 8.479140 29 C 10.812843 11.837345 11.731301 10.566305 9.411144 30 C 10.258345 11.376080 11.430672 10.364248 9.128796 31 C 8.899269 10.035627 10.143917 9.126356 7.864648 32 H 8.766016 9.322899 9.098277 8.273536 7.648722 33 H 8.957251 10.007523 10.220272 9.410536 8.289426 34 H 5.171522 6.047262 5.879052 4.757122 3.587733 35 H 6.790298 8.055143 8.380759 7.520529 6.148946 36 H 2.920136 4.238783 5.260001 5.269825 4.275437 37 H 1.081311 2.128741 3.380912 3.860010 3.390230 38 H 2.142250 1.080347 2.148087 3.394211 3.860698 39 H 3.859310 3.394530 2.147261 1.080385 2.142583 40 H 3.382805 3.860273 3.387267 2.139828 1.079921 41 H 8.304753 9.114300 8.760726 7.496376 6.497496 42 H 11.888510 12.904654 12.773469 11.589074 10.452628 43 H 10.959035 12.127085 12.267949 11.252494 9.987198 44 H 6.677377 7.854782 8.218497 7.485561 6.241739 45 H 5.250590 6.309686 6.565138 5.828969 4.666174 46 H 6.391202 7.364988 7.231093 6.066420 4.844377 47 H 6.770996 7.910890 8.043807 7.063191 5.760651 48 H 7.795289 8.883530 8.867507 7.745334 6.473482 26 27 28 29 30 26 C 0.000000 27 C 1.390666 0.000000 28 C 2.398949 1.382776 0.000000 29 C 2.814996 2.423801 1.382606 0.000000 30 C 2.436409 2.783089 2.378390 1.387498 0.000000 31 C 1.389461 2.373334 2.712961 2.384845 1.379948 32 H 5.219323 5.217121 5.837394 6.421448 6.416617 33 H 3.299502 4.156919 4.572771 4.310291 3.475479 34 H 3.183491 3.589353 4.971588 5.853324 5.616080 35 H 2.703210 3.936396 4.873755 4.939366 4.025339 36 H 7.237142 8.269343 9.538042 9.933054 9.098574 37 H 8.289137 9.135238 10.493095 11.097531 10.419551 38 H 10.021999 10.651719 12.034417 12.819861 12.309821 39 H 8.176395 8.267025 9.568719 10.673284 10.610487 40 H 5.921339 6.188695 7.536113 8.523462 8.337795 41 H 2.139519 1.078149 2.143363 3.396540 3.861136 42 H 3.894330 3.393719 2.137986 1.079639 2.159438 43 H 3.399017 3.862441 3.373342 2.160290 1.079985 44 H 2.876239 4.169211 5.145819 5.204825 4.236364 45 H 3.446072 4.434822 5.672095 6.126087 5.453352 46 H 3.356868 3.619235 4.726174 5.488342 5.322465 47 H 3.999920 4.622963 5.535548 5.919117 5.450212 48 H 2.664844 3.048182 3.806676 4.220610 3.952134 31 32 33 34 35 31 C 0.000000 32 H 5.841728 0.000000 33 H 2.878309 4.148071 0.000000 34 H 4.418767 5.253309 5.157939 0.000000 35 H 2.790361 7.032587 4.430994 3.528591 0.000000 36 H 7.750161 9.265105 8.089220 5.310070 5.193941 37 H 9.043379 9.166026 9.001186 5.702250 6.803528 38 H 10.955563 10.101253 10.795103 7.067600 8.924645 39 H 9.443402 8.331645 9.801288 5.026595 8.055738 40 H 7.130592 7.188476 7.785499 2.795551 5.599974 41 H 3.357017 5.088698 4.842252 3.145982 4.416476 42 H 3.376693 7.119840 5.082447 6.901682 5.937920 43 H 2.127796 7.110083 3.742325 6.533540 4.513784 44 H 2.948877 5.146976 2.581329 3.520682 2.464898 45 H 4.132136 4.645997 3.732514 2.361646 3.245560 46 H 4.347887 7.416779 6.337053 2.607191 3.053017 47 H 4.501353 8.586519 6.693818 3.903202 2.517918 48 H 3.199232 7.635855 5.733037 3.698090 2.478329 36 37 38 39 40 36 H 0.000000 37 H 2.297390 0.000000 38 H 4.700440 2.456104 0.000000 39 H 6.281314 4.940330 4.283811 0.000000 40 H 4.740974 4.280240 4.940591 2.472533 0.000000 41 H 8.198131 8.838412 10.154165 7.450228 5.523031 42 H 10.987930 12.176307 13.891670 11.658046 9.545311 43 H 9.585219 11.033945 13.026084 11.553311 9.242586 44 H 5.544622 6.651751 8.644787 8.045935 5.849993 45 H 4.816756 5.401094 7.141280 6.379528 4.346651 46 H 5.810714 6.835723 8.391898 6.284507 3.952826 47 H 5.428561 6.973690 8.846913 7.465816 5.082856 48 H 6.717597 8.086174 9.876178 7.998751 5.622666 41 42 43 44 45 41 H 0.000000 42 H 4.275491 0.000000 43 H 4.940517 2.521820 0.000000 44 H 4.625933 6.214043 4.689449 0.000000 45 H 4.472917 7.183078 6.118103 1.769775 0.000000 46 H 3.388157 6.441590 6.184475 4.647796 4.310695 47 H 4.740001 6.824297 6.074560 4.784525 4.893434 48 H 3.332408 5.111325 4.706626 4.428384 4.766063 46 47 48 46 H 0.000000 47 H 1.771231 0.000000 48 H 1.766860 1.768463 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395301 0.0704321 0.0655799 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3450968394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.3052935584 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000377 0.000299 -0.000238 Rot= 1.000000 -0.000008 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872177 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000760 -0.000003925 -0.000007382 2 9 -0.000010628 0.000004105 0.000001547 3 9 -0.000003731 0.000003288 0.000007159 4 8 -0.000000180 -0.000000949 0.000007398 5 7 -0.000042090 -0.000003152 -0.000017199 6 7 0.000010931 0.000000519 0.000013247 7 7 -0.000014002 -0.000022738 0.000018722 8 7 0.000017705 -0.000003472 0.000020108 9 7 -0.000008242 0.000002995 -0.000012693 10 6 0.000012264 0.000024779 -0.000019574 11 6 0.000033299 0.000022300 -0.000006791 12 6 -0.000003525 -0.000024070 0.000005217 13 6 0.000009298 0.000002190 -0.000001259 14 6 0.000005604 -0.000005962 -0.000003184 15 6 0.000000259 0.000006511 0.000010849 16 6 -0.000015719 0.000007317 -0.000003732 17 6 -0.000010440 -0.000001983 0.000007806 18 6 0.000007104 0.000000572 -0.000016910 19 6 0.000024190 -0.000013496 0.000039615 20 6 -0.000012142 0.000003910 0.000013152 21 6 -0.000005468 0.000004039 -0.000005075 22 6 -0.000010157 0.000004975 0.000001350 23 6 -0.000010844 0.000003740 -0.000013831 24 6 0.000006652 0.000000906 -0.000008283 25 6 -0.000001054 0.000004080 -0.000008730 26 6 0.000010480 -0.000005825 0.000010870 27 6 0.000015057 0.000000562 -0.000006837 28 6 0.000007981 -0.000010402 0.000007673 29 6 0.000011445 -0.000000888 -0.000014587 30 6 -0.000011756 0.000011537 -0.000001975 31 6 0.000001376 0.000002120 -0.000003406 32 1 -0.000005497 0.000000200 0.000002839 33 1 0.000000365 -0.000002846 0.000005541 34 1 -0.000007636 0.000007270 -0.000009621 35 1 -0.000006701 0.000005954 -0.000003056 36 1 0.000002952 -0.000002790 -0.000001431 37 1 -0.000002559 -0.000007372 -0.000004458 38 1 -0.000000822 -0.000000529 0.000004667 39 1 0.000004207 -0.000006327 -0.000001809 40 1 0.000002689 -0.000002991 -0.000001253 41 1 -0.000005696 0.000006971 -0.000002033 42 1 0.000001372 -0.000001617 0.000003798 43 1 -0.000002399 0.000003189 0.000003150 44 1 -0.000001967 0.000002921 -0.000008493 45 1 -0.000003749 -0.000007062 0.000010489 46 1 0.000002746 -0.000005080 -0.000007780 47 1 0.000004224 -0.000000224 0.000000675 48 1 0.000004043 -0.000003250 -0.000004488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042090 RMS 0.000010288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032566 RMS 0.000005989 Search for a local minimum. Step number 237 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 DE= 2.66D-08 DEPred=-3.58D-09 R=-7.43D+00 Trust test=-7.43D+00 RLast= 3.19D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00174 0.00238 0.00269 0.00338 0.00648 Eigenvalues --- 0.00712 0.00751 0.01052 0.01297 0.01528 Eigenvalues --- 0.01553 0.01620 0.01823 0.01901 0.01954 Eigenvalues --- 0.01960 0.02021 0.02085 0.02110 0.02162 Eigenvalues --- 0.02166 0.02188 0.02233 0.02249 0.02284 Eigenvalues --- 0.02313 0.02395 0.02489 0.02518 0.02795 Eigenvalues --- 0.02982 0.03716 0.03895 0.04194 0.04511 Eigenvalues --- 0.04706 0.04741 0.05076 0.05292 0.05412 Eigenvalues --- 0.05586 0.05622 0.05809 0.06277 0.06700 Eigenvalues --- 0.07971 0.08279 0.08534 0.08682 0.11181 Eigenvalues --- 0.12054 0.12980 0.13115 0.13667 0.13776 Eigenvalues --- 0.14238 0.14369 0.14831 0.14988 0.15193 Eigenvalues --- 0.15444 0.15798 0.15879 0.16130 0.16783 Eigenvalues --- 0.17464 0.18190 0.18541 0.18811 0.19820 Eigenvalues --- 0.20606 0.21108 0.21450 0.21809 0.21845 Eigenvalues --- 0.22328 0.22541 0.22762 0.23488 0.23790 Eigenvalues --- 0.24122 0.24670 0.25209 0.26072 0.26568 Eigenvalues --- 0.28064 0.28736 0.29192 0.30419 0.30946 Eigenvalues --- 0.32255 0.32975 0.34064 0.35374 0.36057 Eigenvalues --- 0.36708 0.37234 0.37412 0.39923 0.40373 Eigenvalues --- 0.41251 0.41532 0.42309 0.43034 0.43356 Eigenvalues --- 0.44738 0.45030 0.45416 0.46025 0.46541 Eigenvalues --- 0.46969 0.47442 0.47825 0.47949 0.48354 Eigenvalues --- 0.48923 0.49317 0.49401 0.50033 0.50963 Eigenvalues --- 0.51680 0.52461 0.52926 0.53289 0.55097 Eigenvalues --- 0.55896 0.58405 0.59003 0.60059 0.61205 Eigenvalues --- 0.61420 0.63038 0.63767 0.64099 0.67136 Eigenvalues --- 0.70690 0.74470 1.33637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.88217340D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04404 0.95596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00064423 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00001 -0.00001 -0.00002 3.27788 R2 3.23834 0.00000 0.00001 0.00000 0.00001 3.23835 R3 2.56657 0.00001 0.00001 0.00002 0.00003 2.56660 R4 2.53123 -0.00001 -0.00002 0.00000 -0.00002 2.53121 R5 2.64684 -0.00001 -0.00002 0.00001 -0.00001 2.64683 R6 1.83138 -0.00001 -0.00000 -0.00001 -0.00001 1.83137 R7 2.54710 0.00002 0.00006 0.00001 0.00007 2.54717 R8 2.54390 0.00001 0.00001 0.00001 0.00002 2.54392 R9 2.71734 0.00001 0.00004 0.00000 0.00004 2.71738 R10 2.49110 0.00001 0.00003 -0.00001 0.00002 2.49112 R11 2.56337 -0.00002 -0.00005 0.00001 -0.00004 2.56333 R12 2.48337 -0.00002 -0.00005 -0.00000 -0.00005 2.48332 R13 2.45683 0.00002 0.00004 0.00000 0.00004 2.45687 R14 2.60016 -0.00001 -0.00003 0.00000 -0.00003 2.60013 R15 2.18951 -0.00001 -0.00002 0.00000 -0.00001 2.18950 R16 2.03511 -0.00000 -0.00002 0.00001 -0.00001 2.03510 R17 2.03634 -0.00000 -0.00001 0.00001 -0.00001 2.03633 R18 2.92371 -0.00001 -0.00006 0.00001 -0.00005 2.92365 R19 2.05483 0.00000 0.00000 0.00001 0.00001 2.05484 R20 2.05562 0.00001 0.00002 -0.00000 0.00002 2.05564 R21 2.95117 -0.00000 -0.00001 -0.00002 -0.00003 2.95115 R22 2.86662 -0.00000 -0.00000 0.00000 -0.00000 2.86661 R23 2.88937 -0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83254 0.00001 0.00004 -0.00000 0.00004 2.83258 R25 2.06071 0.00001 0.00003 0.00000 0.00003 2.06074 R26 2.05590 0.00000 0.00000 0.00001 0.00001 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R28 2.05703 0.00000 0.00001 0.00000 0.00001 2.05704 R29 2.58320 0.00001 0.00002 -0.00001 0.00001 2.58322 R30 2.03335 -0.00000 0.00000 -0.00001 -0.00001 2.03334 R31 2.77039 0.00000 0.00000 0.00000 0.00001 2.77040 R32 2.69870 0.00003 0.00010 -0.00001 0.00008 2.69879 R33 2.64112 -0.00000 0.00000 -0.00002 -0.00002 2.64111 R34 2.64011 0.00001 0.00002 0.00001 0.00003 2.64014 R35 2.61005 0.00000 0.00004 -0.00003 0.00001 2.61006 R36 2.04338 -0.00000 0.00000 -0.00001 -0.00001 2.04337 R37 2.64151 0.00001 0.00003 -0.00001 0.00002 2.64153 R38 2.04156 0.00000 0.00002 -0.00001 0.00001 2.04157 R39 2.63943 0.00002 0.00002 0.00001 0.00003 2.63946 R40 2.61236 0.00001 -0.00000 0.00002 0.00002 2.61238 R41 2.04163 0.00001 0.00001 0.00001 0.00002 2.04165 R42 2.04076 0.00000 -0.00000 0.00001 0.00000 2.04076 R43 2.62798 0.00000 0.00001 -0.00001 0.00000 2.62798 R44 2.62570 0.00002 0.00002 0.00002 0.00003 2.62573 R45 2.61307 -0.00001 -0.00001 -0.00001 -0.00002 2.61305 R46 2.03741 -0.00001 -0.00002 -0.00001 -0.00002 2.03738 R47 2.61275 0.00001 0.00003 -0.00002 0.00001 2.61276 R48 2.62199 0.00002 0.00004 -0.00000 0.00004 2.62203 R49 2.04022 -0.00000 -0.00001 -0.00000 -0.00001 2.04021 R50 2.60772 0.00001 0.00002 0.00000 0.00002 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00001 2.04088 A1 1.56067 0.00000 0.00001 -0.00000 0.00001 1.56068 A2 1.86484 -0.00002 -0.00010 0.00000 -0.00010 1.86474 A3 1.91602 -0.00002 -0.00005 -0.00001 -0.00005 1.91596 A4 2.11969 -0.00000 -0.00003 0.00001 -0.00002 2.11967 A5 2.24484 0.00002 0.00008 -0.00001 0.00007 2.24492 A6 1.78091 0.00000 0.00002 -0.00000 0.00001 1.78092 A7 1.78365 0.00001 0.00004 -0.00001 0.00003 1.78368 A8 1.95958 -0.00000 -0.00001 -0.00000 -0.00001 1.95957 A9 2.01603 -0.00001 -0.00003 0.00001 -0.00002 2.01601 A10 2.11952 0.00000 -0.00002 0.00001 -0.00001 2.11951 A11 2.14760 0.00000 0.00005 -0.00002 0.00003 2.14763 A12 1.92814 0.00001 0.00002 0.00001 0.00003 1.92816 A13 2.13679 -0.00001 -0.00005 -0.00001 -0.00006 2.13674 A14 2.21821 -0.00000 0.00003 0.00000 0.00003 2.21824 A15 1.97411 -0.00001 -0.00005 -0.00001 -0.00007 1.97405 A16 1.88676 0.00000 -0.00004 -0.00001 -0.00005 1.88671 A17 1.87845 0.00001 0.00004 0.00003 0.00006 1.87851 A18 1.92576 0.00000 -0.00004 -0.00002 -0.00006 1.92570 A19 1.89637 0.00000 0.00007 -0.00000 0.00007 1.89643 A20 1.90074 0.00000 0.00004 0.00002 0.00005 1.90079 A21 1.92036 0.00000 0.00002 0.00000 0.00002 1.92038 A22 1.92719 -0.00000 0.00001 -0.00001 -0.00000 1.92719 A23 1.86249 0.00000 0.00001 0.00001 0.00002 1.86251 A24 1.90329 -0.00000 -0.00002 -0.00000 -0.00002 1.90328 A25 1.93793 -0.00000 -0.00002 -0.00000 -0.00002 1.93791 A26 1.91249 0.00000 0.00000 -0.00000 0.00000 1.91250 A27 1.93820 0.00000 0.00000 0.00001 0.00002 1.93822 A28 1.91918 0.00000 0.00010 -0.00001 0.00009 1.91927 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91692 -0.00000 -0.00006 -0.00002 -0.00007 1.91685 A31 1.91405 0.00000 -0.00002 -0.00000 -0.00002 1.91403 A32 1.89515 0.00000 -0.00002 0.00001 -0.00001 1.89514 A33 1.91367 0.00001 0.00004 0.00001 0.00006 1.91373 A34 1.93113 -0.00000 -0.00001 -0.00000 -0.00001 1.93112 A35 1.92705 0.00000 0.00003 0.00000 0.00004 1.92708 A36 1.90102 -0.00000 -0.00002 -0.00000 -0.00002 1.90099 A37 1.89446 -0.00001 -0.00004 -0.00001 -0.00005 1.89441 A38 1.89588 -0.00000 -0.00002 0.00001 -0.00001 1.89587 A39 1.98504 -0.00000 -0.00001 0.00000 -0.00000 1.98504 A40 2.14221 -0.00000 -0.00006 0.00001 -0.00005 2.14216 A41 2.15592 0.00000 0.00007 -0.00001 0.00005 2.15597 A42 1.92918 -0.00000 -0.00002 0.00001 -0.00002 1.92917 A43 2.11093 0.00000 0.00005 0.00000 0.00005 2.11098 A44 2.24273 -0.00000 -0.00002 -0.00001 -0.00003 2.24270 A45 1.99026 0.00000 0.00003 -0.00000 0.00002 1.99028 A46 2.08529 0.00001 0.00003 0.00001 0.00004 2.08533 A47 2.20758 -0.00001 -0.00006 -0.00001 -0.00006 2.20752 A48 2.11674 -0.00000 -0.00001 -0.00000 -0.00001 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07505 0.00000 0.00001 0.00000 0.00001 2.07506 A51 2.10858 0.00000 -0.00000 0.00001 0.00000 2.10858 A52 2.09497 -0.00000 0.00000 -0.00002 -0.00002 2.09496 A53 2.07945 0.00000 0.00000 0.00001 0.00002 2.07946 A54 2.09217 0.00000 -0.00001 0.00001 -0.00000 2.09217 A55 2.10304 0.00000 0.00001 -0.00000 0.00001 2.10305 A56 2.08794 -0.00000 -0.00000 -0.00001 -0.00001 2.08792 A57 2.09470 -0.00000 -0.00002 0.00002 -0.00000 2.09470 A58 2.09839 0.00000 0.00001 -0.00001 -0.00000 2.09839 A59 2.09009 -0.00000 0.00001 -0.00000 0.00001 2.09010 A60 2.09333 -0.00000 -0.00001 -0.00001 -0.00002 2.09331 A61 2.08815 0.00000 -0.00001 0.00001 0.00000 2.08816 A62 2.10170 0.00000 0.00002 -0.00001 0.00001 2.10172 A63 2.10709 -0.00000 0.00001 -0.00001 0.00000 2.10710 A64 2.07830 0.00000 0.00002 0.00001 0.00003 2.07833 A65 2.09777 -0.00000 -0.00003 -0.00001 -0.00003 2.09773 A66 2.10062 -0.00000 -0.00003 0.00001 -0.00002 2.10060 A67 2.13654 0.00000 0.00003 0.00000 0.00003 2.13658 A68 2.04602 -0.00000 -0.00001 -0.00001 -0.00001 2.04600 A69 2.09018 0.00000 0.00001 -0.00000 0.00001 2.09019 A70 2.08742 -0.00000 -0.00001 -0.00000 -0.00001 2.08740 A71 2.10554 -0.00000 0.00000 0.00000 0.00001 2.10555 A72 2.07185 -0.00000 -0.00000 -0.00001 -0.00001 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A74 2.13700 0.00000 -0.00000 0.00002 0.00001 2.13702 A75 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 -0.00001 0.00001 -0.00000 2.09480 A77 2.12332 0.00000 0.00001 -0.00000 0.00001 2.12333 A78 2.07741 -0.00001 -0.00001 -0.00001 -0.00002 2.07739 A79 2.12427 0.00001 0.00004 0.00002 0.00005 2.12432 A80 2.08149 -0.00000 -0.00002 -0.00001 -0.00003 2.08146 A81 2.07656 0.00001 0.00003 -0.00000 0.00002 2.07659 A82 2.05565 -0.00001 -0.00003 -0.00000 -0.00004 2.05562 A83 2.15070 0.00000 0.00001 0.00000 0.00001 2.15071 A84 3.14444 -0.00000 -0.00001 -0.00001 -0.00002 3.14442 A85 3.14273 -0.00001 -0.00024 0.00002 -0.00022 3.14250 D1 -0.00064 -0.00000 -0.00003 0.00002 -0.00001 -0.00065 D2 3.13584 -0.00000 -0.00038 -0.00001 -0.00039 3.13546 D3 0.00630 -0.00000 -0.00001 -0.00000 -0.00001 0.00628 D4 -3.10942 0.00000 -0.00004 0.00003 -0.00002 -3.10944 D5 1.14857 0.00000 -0.00013 -0.00002 -0.00015 1.14842 D6 -0.95326 0.00000 -0.00012 -0.00002 -0.00014 -0.95340 D7 -3.03055 -0.00000 -0.00014 -0.00002 -0.00015 -3.03070 D8 0.00648 -0.00000 -0.00011 0.00007 -0.00004 0.00644 D9 3.07647 -0.00000 -0.00005 -0.00000 -0.00006 3.07642 D10 -0.00875 0.00000 0.00007 -0.00006 0.00001 -0.00874 D11 -3.14115 0.00000 0.00008 -0.00003 0.00005 -3.14110 D12 -3.07215 0.00000 0.00001 0.00003 0.00004 -3.07211 D13 0.07864 0.00000 0.00002 0.00006 0.00007 0.07871 D14 -1.41109 -0.00000 -0.00011 0.00006 -0.00004 -1.41113 D15 2.73437 0.00000 0.00001 0.00010 0.00011 2.73448 D16 0.68385 -0.00000 -0.00003 0.00007 0.00005 0.68389 D17 1.64424 -0.00000 -0.00004 -0.00003 -0.00007 1.64417 D18 -0.49350 0.00000 0.00008 0.00001 0.00009 -0.49341 D19 -2.54402 -0.00000 0.00004 -0.00002 0.00002 -2.54400 D20 -0.00240 0.00000 0.00013 -0.00007 0.00006 -0.00235 D21 3.13088 -0.00000 0.00003 -0.00004 -0.00000 3.13088 D22 -0.00260 -0.00000 -0.00009 0.00004 -0.00005 -0.00265 D23 -3.13573 0.00000 0.00001 0.00001 0.00001 -3.13572 D24 0.00666 0.00000 0.00001 0.00001 0.00002 0.00668 D25 3.13852 0.00000 -0.00000 -0.00002 -0.00002 3.13850 D26 -0.00524 0.00000 0.00006 -0.00003 0.00003 -0.00521 D27 3.14151 0.00001 0.00041 -0.00000 0.00041 -3.14126 D28 0.01037 -0.00000 -0.00007 0.00003 -0.00004 0.01033 D29 3.14093 -0.00000 -0.00013 0.00001 -0.00012 3.14081 D30 1.20673 0.00000 -0.00023 0.00006 -0.00018 1.20655 D31 -2.96026 -0.00000 -0.00023 0.00005 -0.00018 -2.96044 D32 -0.85124 0.00000 -0.00025 0.00005 -0.00020 -0.85145 D33 -2.96060 -0.00000 -0.00036 0.00003 -0.00033 -2.96093 D34 -0.84441 -0.00001 -0.00035 0.00002 -0.00033 -0.84474 D35 1.26461 -0.00000 -0.00037 0.00001 -0.00036 1.26426 D36 -0.87792 0.00000 -0.00029 0.00003 -0.00026 -0.87819 D37 1.23827 -0.00000 -0.00029 0.00002 -0.00027 1.23800 D38 -2.93590 -0.00000 -0.00031 0.00002 -0.00029 -2.93618 D39 -0.96018 -0.00000 -0.00018 0.00002 -0.00017 -0.96035 D40 1.16513 -0.00000 -0.00018 -0.00000 -0.00019 1.16495 D41 -3.05602 -0.00000 -0.00016 0.00001 -0.00015 -3.05618 D42 -3.07221 0.00000 -0.00020 0.00002 -0.00018 -3.07239 D43 -0.94689 -0.00000 -0.00020 0.00000 -0.00020 -0.94709 D44 1.11513 0.00000 -0.00017 0.00001 -0.00016 1.11497 D45 1.08646 0.00000 -0.00016 0.00002 -0.00014 1.08632 D46 -3.07141 0.00000 -0.00017 0.00001 -0.00016 -3.07157 D47 -1.00938 0.00000 -0.00014 0.00001 -0.00012 -1.00951 D48 0.06404 -0.00000 0.00006 -0.00000 0.00005 0.06410 D49 -3.07966 -0.00000 -0.00002 0.00001 -0.00001 -3.07967 D50 2.15682 0.00000 0.00007 0.00001 0.00008 2.15690 D51 -0.98688 0.00000 -0.00000 0.00002 0.00002 -0.98686 D52 -2.02277 0.00000 0.00004 0.00000 0.00004 -2.02273 D53 1.11671 0.00000 -0.00003 0.00001 -0.00002 1.11669 D54 1.01156 -0.00000 -0.00038 -0.00000 -0.00039 1.01117 D55 3.10876 -0.00000 -0.00038 -0.00000 -0.00039 3.10837 D56 -1.07496 -0.00000 -0.00039 0.00000 -0.00038 -1.07534 D57 -1.11508 -0.00000 -0.00047 0.00001 -0.00047 -1.11554 D58 0.98212 -0.00000 -0.00047 0.00001 -0.00046 0.98166 D59 3.08159 -0.00000 -0.00047 0.00002 -0.00046 3.08113 D60 3.08675 0.00000 -0.00039 0.00000 -0.00039 3.08636 D61 -1.09924 0.00000 -0.00039 0.00000 -0.00039 -1.09963 D62 1.00023 -0.00000 -0.00040 0.00001 -0.00038 0.99984 D63 2.30157 0.00000 0.00115 0.00003 0.00118 2.30275 D64 -0.84564 0.00000 0.00077 -0.00001 0.00076 -0.84487 D65 -1.84367 0.00000 0.00118 0.00003 0.00121 -1.84246 D66 1.29231 -0.00000 0.00080 -0.00000 0.00079 1.29311 D67 0.24924 0.00000 0.00110 0.00003 0.00113 0.25037 D68 -2.89796 -0.00000 0.00072 -0.00001 0.00072 -2.89725 D69 -0.01065 0.00000 0.00005 -0.00001 0.00003 -0.01062 D70 -3.14030 0.00000 0.00011 0.00001 0.00012 -3.14018 D71 3.10259 0.00000 0.00008 -0.00005 0.00004 3.10263 D72 -0.02706 0.00000 0.00015 -0.00002 0.00013 -0.02694 D73 2.88025 0.00000 -0.00005 -0.00010 -0.00015 2.88010 D74 -0.26185 -0.00000 -0.00012 -0.00013 -0.00025 -0.26210 D75 -0.27387 -0.00000 -0.00012 -0.00013 -0.00025 -0.27411 D76 2.86721 -0.00000 -0.00019 -0.00016 -0.00034 2.86687 D77 3.13008 -0.00000 -0.00000 -0.00003 -0.00003 3.13005 D78 -0.03221 0.00000 0.00007 -0.00002 0.00004 -0.03216 D79 -0.01100 0.00000 0.00006 0.00000 0.00007 -0.01094 D80 3.10989 0.00000 0.00013 0.00001 0.00014 3.11003 D81 -3.13330 0.00000 0.00006 0.00004 0.00010 -3.13320 D82 0.00072 -0.00000 -0.00001 0.00002 0.00001 0.00074 D83 0.00779 0.00000 -0.00000 0.00001 0.00001 0.00780 D84 -3.14137 -0.00000 -0.00007 -0.00001 -0.00008 -3.14145 D85 0.00624 -0.00000 -0.00007 -0.00001 -0.00008 0.00616 D86 3.13798 -0.00000 -0.00006 0.00000 -0.00005 3.13793 D87 -3.11484 -0.00000 -0.00014 -0.00002 -0.00016 -3.11500 D88 0.01690 -0.00000 -0.00012 -0.00000 -0.00013 0.01678 D89 3.14080 0.00000 0.00005 0.00002 0.00006 3.14087 D90 0.00185 0.00000 0.00001 0.00002 0.00003 0.00188 D91 0.00897 0.00000 0.00003 0.00000 0.00003 0.00900 D92 -3.12998 -0.00000 -0.00000 -0.00000 -0.00000 -3.12998 D93 3.13922 -0.00000 0.00002 -0.00001 0.00001 3.13923 D94 -0.00006 0.00000 0.00008 0.00001 0.00009 0.00003 D95 -0.00502 0.00000 0.00005 -0.00000 0.00005 -0.00497 D96 3.13889 0.00000 0.00012 0.00001 0.00013 3.13901 D97 0.00013 -0.00000 -0.00005 -0.00001 -0.00006 0.00007 D98 -3.13381 0.00000 0.00002 0.00001 0.00003 -3.13378 D99 3.13940 -0.00000 -0.00012 -0.00002 -0.00014 3.13925 D100 0.00545 -0.00000 -0.00005 -0.00001 -0.00005 0.00540 D101 3.13469 -0.00000 -0.00014 0.00002 -0.00013 3.13457 D102 -0.01702 -0.00000 -0.00006 0.00001 -0.00004 -0.01706 D103 -0.00490 -0.00000 -0.00007 0.00001 -0.00006 -0.00496 D104 3.12658 0.00000 0.00001 0.00001 0.00002 3.12660 D105 0.03256 0.00000 0.00001 0.00002 0.00002 0.03258 D106 -3.13469 0.00000 0.00009 -0.00003 0.00006 -3.13462 D107 -3.11108 -0.00000 -0.00006 0.00002 -0.00004 -3.11112 D108 0.00486 0.00000 0.00002 -0.00002 0.00000 0.00486 D109 -3.13953 0.00000 0.00007 -0.00000 0.00006 -3.13947 D110 -0.00054 0.00000 0.00008 -0.00000 0.00008 -0.00047 D111 0.01229 -0.00000 -0.00002 0.00000 -0.00002 0.01227 D112 -3.13191 -0.00000 -0.00001 0.00000 -0.00001 -3.13192 D113 -3.13797 0.00000 -0.00000 -0.00000 -0.00001 -3.13798 D114 -0.00495 0.00000 0.00002 -0.00000 0.00001 -0.00493 D115 0.00623 -0.00000 -0.00001 -0.00001 -0.00002 0.00621 D116 3.13925 -0.00000 0.00001 -0.00000 0.00000 3.13925 D117 -0.00623 -0.00000 -0.00004 0.00000 -0.00004 -0.00627 D118 3.12996 -0.00000 -0.00001 -0.00002 -0.00003 3.12993 D119 -3.13910 -0.00000 -0.00006 -0.00000 -0.00006 -3.13917 D120 -0.00291 -0.00000 -0.00003 -0.00002 -0.00005 -0.00296 D121 3.11699 0.00000 0.00012 -0.00003 0.00009 3.11709 D122 0.00077 0.00000 0.00004 0.00001 0.00005 0.00082 D123 -0.01933 0.00000 0.00009 -0.00001 0.00008 -0.01925 D124 -3.13556 0.00000 0.00001 0.00003 0.00004 -3.13552 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003974 0.000006 NO RMS Displacement 0.000644 0.000004 NO Predicted change in Energy=-2.941100D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904988 8.064276 6.675685 2 9 0 -1.752096 11.004186 3.035843 3 9 0 2.296332 9.258805 -0.100024 4 8 0 1.182302 8.323113 4.443770 5 7 0 1.088859 11.261556 5.002157 6 7 0 2.345369 11.047043 5.440349 7 7 0 2.230160 12.965984 4.247761 8 7 0 -0.469175 7.321263 6.504808 9 7 0 3.560763 4.031838 12.060175 10 6 0 2.985804 12.095781 4.963105 11 6 0 1.043351 12.403350 4.290506 12 6 0 0.041199 10.303147 5.229381 13 6 0 0.060701 9.131445 4.219257 14 6 0 -1.251237 8.299378 4.378401 15 6 0 -1.236352 7.070967 3.468125 16 6 0 -1.416644 7.872525 5.805723 17 6 0 -2.172755 7.350947 8.051049 18 6 0 -0.872581 7.022502 7.785898 19 6 0 2.813042 4.542554 11.337323 20 6 0 0.073908 6.393682 8.712180 21 6 0 -0.174340 6.353345 10.086977 22 6 0 0.717558 5.746454 10.949454 23 6 0 1.888250 5.170097 10.448210 24 6 0 2.150177 5.213546 9.076937 25 6 0 1.249487 5.820069 8.221392 26 6 0 0.169081 9.642183 2.794993 27 6 0 1.207100 9.217008 1.972984 28 6 0 1.289299 9.684028 0.674072 29 6 0 0.369484 10.570376 0.144971 30 6 0 -0.666695 11.007039 0.957906 31 6 0 -0.744670 10.537898 2.253323 32 1 0 4.037220 12.242248 5.144336 33 1 0 0.133743 12.770099 3.844089 34 1 0 1.064422 7.914945 5.314800 35 1 0 -2.087818 8.945195 4.109630 36 1 0 -2.732563 7.191886 8.956081 37 1 0 -1.064023 6.817223 10.490098 38 1 0 0.522188 5.721185 12.011695 39 1 0 3.056718 4.769618 8.691756 40 1 0 1.444418 5.849642 7.159619 41 1 0 1.945727 8.532856 2.358658 42 1 0 0.472470 10.911539 -0.874151 43 1 0 -1.409210 11.707124 0.604455 44 1 0 -0.911004 10.826163 5.183056 45 1 0 0.174127 9.901059 6.231358 46 1 0 -0.369840 6.454991 3.699085 47 1 0 -2.138607 6.477984 3.608783 48 1 0 -1.178020 7.372870 2.423918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818784 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664159 4.216764 4.771021 0.000000 5 N 5.382761 3.464629 5.612598 2.992487 0.000000 6 N 6.163538 4.751074 5.822021 3.125010 1.347904 7 N 7.502753 4.601712 5.714087 4.763683 2.185579 8 N 2.552343 5.219534 7.417945 2.824705 4.495703 9 N 9.330554 12.580885 13.296255 9.059898 10.401671 10 C 7.340803 5.230068 5.844577 4.213710 2.072644 11 C 6.332932 3.368436 5.543904 4.085478 1.346184 12 C 3.972953 2.918727 5.880376 2.416575 1.437975 13 C 3.996023 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060932 5.793275 2.434532 3.826176 15 C 3.749593 3.990372 5.477059 2.893033 5.031988 16 C 1.734580 4.194289 7.112370 2.968580 4.290548 17 C 1.713660 6.218955 9.489607 5.021352 5.935211 18 C 2.539398 6.260222 8.788107 4.133274 5.437467 19 C 8.174917 11.467683 12.382363 8.029509 9.394260 20 C 3.976433 7.537363 9.529062 4.813581 6.204079 21 C 4.692615 8.592911 10.877541 6.129131 7.179248 22 C 6.063023 9.816729 11.701286 7.012780 8.119394 23 C 6.751544 10.110979 11.320305 6.818590 8.210018 24 C 6.280714 9.233312 10.030059 5.663252 7.369440 25 C 4.968434 7.923035 9.064587 4.532126 6.324481 26 C 5.196100 2.367273 3.612935 2.342014 2.887895 27 C 6.352437 3.616700 2.342122 2.627631 3.656508 28 C 7.498999 4.070732 1.339461 4.009259 4.610975 29 C 7.723531 3.611985 2.343712 4.918388 4.958577 30 C 6.809024 2.344339 3.599315 4.772159 4.416188 31 C 5.508454 1.358186 4.052408 3.662861 3.382543 32 H 8.245892 6.284482 6.279724 4.899079 3.110434 33 H 6.276670 2.707046 5.706313 4.608121 2.128161 34 H 4.198871 4.761285 5.713483 0.969119 3.361272 35 H 2.833447 2.346311 6.086075 3.345492 4.031553 36 H 2.447653 7.109442 10.562906 6.080032 6.840980 37 H 4.415206 8.577297 11.375587 6.623576 7.382716 38 H 6.760814 10.660599 12.741902 8.029898 8.952678 39 H 7.103609 9.694528 9.900827 5.846892 7.722103 40 H 4.904705 7.334340 8.065392 3.682743 5.836941 41 H 6.510431 4.498882 2.587478 2.230359 3.894626 42 H 8.747236 4.499481 2.580170 5.956852 5.918905 43 H 7.236541 2.554084 4.496844 5.736533 5.077270 44 H 3.719130 2.312931 6.376092 3.345704 2.054689 45 H 3.612776 3.890827 6.708400 2.588784 2.049054 46 H 4.228110 4.800593 5.422460 2.540390 5.189303 47 H 3.536884 4.578663 6.415364 3.889747 5.936378 48 H 4.640902 3.726992 4.690219 3.248674 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789172 6.651583 0.000000 9 N 9.721748 11.942500 7.610704 0.000000 10 C 1.318245 1.356455 6.091777 10.757609 0.000000 11 C 2.203850 1.314115 5.746171 11.695612 2.078487 12 C 2.430450 3.584108 3.283113 9.918488 3.457620 13 C 3.221845 4.405798 2.963321 9.986812 4.230464 14 C 4.648975 5.823607 2.467780 10.018827 5.719009 15 C 5.703295 6.883005 3.142078 10.299123 6.731294 16 C 4.935971 6.455211 1.300119 8.868125 6.158526 17 C 6.394554 8.085747 2.300854 7.743565 7.658954 18 C 5.661602 7.580923 1.375931 6.846025 6.970900 19 C 8.792121 11.025236 6.468954 1.158634 9.884925 20 C 6.125208 8.232595 2.455165 5.380106 7.419476 21 C 7.069009 9.143581 3.722328 4.820156 8.319624 22 C 7.816409 9.966056 4.862431 3.501060 9.016388 23 C 7.734735 9.966862 5.073005 2.586768 8.902589 24 C 6.876958 9.133873 4.233122 3.505125 8.061454 25 C 6.021330 8.235021 2.855528 4.824523 7.281194 26 C 3.702401 4.172078 4.422304 11.350026 4.319118 27 C 4.082561 4.502897 5.190489 11.583486 4.515744 28 C 5.068578 4.942439 6.532410 12.913177 5.204852 29 C 5.672068 5.102346 7.190801 13.960975 5.690905 30 C 5.400594 4.801288 6.662739 13.776256 5.528809 31 C 4.468188 4.327007 5.338330 12.531557 4.866863 32 H 2.092486 2.143154 6.809888 10.745543 1.076928 33 H 3.226183 2.143895 6.093665 12.474203 3.137061 34 H 3.386241 5.292497 2.029900 8.173758 4.614628 35 H 5.083476 5.901759 3.315726 10.920564 6.032931 36 H 7.280660 8.951934 3.338922 7.695924 8.525946 37 H 7.417230 9.360859 4.060842 5.622469 8.649388 38 H 8.652823 10.755601 5.819695 3.476951 9.817713 39 H 7.105190 9.360166 4.870888 3.484914 8.220738 40 H 5.548024 7.729077 2.501256 5.639041 6.798146 41 H 3.997207 4.827239 4.948764 10.816050 4.534240 42 H 6.587793 5.791735 8.259892 14.972128 6.464737 43 H 6.157796 5.301266 7.411722 14.657564 6.202019 44 H 3.273982 3.914144 3.771812 10.651494 4.104318 45 H 2.579392 4.189951 2.672819 8.938242 3.785603 46 H 5.611711 7.032359 2.938091 9.551395 6.684056 47 H 6.658601 7.847837 3.447475 10.482961 7.723562 48 H 5.917151 6.798898 4.142317 11.246155 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373624 2.892300 2.506851 1.498936 2.477774 17 C 7.071902 4.645308 4.779239 3.903468 4.685982 18 C 6.696424 4.258334 4.247303 3.658528 4.333341 19 C 10.704277 8.841635 8.905064 8.891495 9.204061 20 C 7.523771 5.235922 5.261357 4.916231 5.447532 21 C 8.466665 6.264474 6.496400 6.126548 6.741813 22 C 9.421358 7.344396 7.562088 7.319311 7.844895 23 C 9.536830 7.549568 7.604740 7.516073 7.880230 24 C 8.707942 6.719785 6.581253 6.570252 6.810093 25 C 7.670329 5.523593 5.328743 5.212406 5.507966 26 C 3.259593 2.525761 1.516947 2.515474 3.006576 27 C 3.943411 3.625347 2.523350 3.559705 3.579302 28 C 4.531422 4.763601 3.792511 4.700386 4.584074 29 C 4.582504 5.102000 4.331937 5.070119 5.086053 30 C 3.997519 4.386579 3.831889 4.401466 4.703018 31 C 3.290447 3.087008 2.547868 3.127865 3.706360 32 H 3.117407 4.442469 5.132794 6.640833 7.573797 33 H 1.077581 2.830804 3.658673 4.710733 5.873552 34 H 4.603847 2.599575 1.920298 2.527234 3.068561 35 H 4.668595 2.762352 2.159362 1.090497 2.156212 36 H 7.948867 5.591243 5.831099 4.937208 5.689546 37 H 8.607020 6.406897 6.778206 6.291635 7.028669 38 H 10.224466 8.199116 8.518505 8.249805 8.826492 39 H 9.038723 7.190365 6.928557 7.044339 7.142337 40 H 7.165455 5.052578 4.618509 4.582896 4.722847 41 H 4.418940 3.873268 2.715411 3.788727 3.673372 42 H 5.406022 6.148921 5.411201 6.114234 6.043627 43 H 4.481826 5.046264 4.675635 5.087275 5.452013 44 H 2.665271 1.087374 2.178345 2.673549 4.141055 45 H 3.283887 1.087797 2.157248 2.833812 4.199325 46 H 6.142463 4.161618 2.760317 2.154088 1.087939 47 H 6.760145 4.691456 3.500070 2.167306 1.088796 48 H 5.807268 4.235993 2.801831 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718650 6.598852 5.687405 0.000000 20 C 3.585557 2.530009 1.466034 4.221481 0.000000 21 C 4.709603 3.022230 2.496052 3.710362 1.397613 22 C 5.960954 4.396483 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428136 2.793348 24 C 5.522067 4.930382 3.751822 2.449279 2.415918 25 C 4.142015 3.752912 2.477635 3.712920 1.397101 26 C 3.835454 6.193552 5.732096 10.294084 6.750920 27 C 4.835448 7.200589 6.552168 10.588693 7.394055 28 C 6.077624 8.476372 7.895285 11.935723 8.770104 29 C 6.520182 8.906951 8.515510 12.945052 9.535681 30 C 5.821420 8.120832 7.908249 12.713396 9.053194 31 C 4.491693 6.768287 6.556200 11.450787 7.717605 32 H 7.019726 8.422446 7.637392 9.956756 7.914738 33 H 5.498903 7.237793 7.041691 11.446384 8.022504 34 H 2.529524 4.276034 3.264163 7.120496 3.851953 35 H 2.116087 4.252485 4.323020 9.779633 5.689178 36 H 3.481332 1.075997 2.203985 6.591131 2.927951 37 H 4.814705 2.731869 2.718729 4.574226 2.152967 38 H 6.848461 5.060193 4.636395 2.663074 3.397059 39 H 6.161834 5.866954 4.619032 2.666451 3.396344 40 H 3.756430 4.016529 2.671388 4.586374 2.141196 41 H 4.860435 7.124754 6.299124 9.863628 6.960388 42 H 7.577933 9.966656 9.588025 13.970051 10.605075 43 H 6.461997 8.660892 8.591088 13.577664 9.806504 44 H 3.060615 4.679158 4.609132 9.551296 5.750796 45 H 2.612790 3.914359 3.434864 7.858011 4.297234 46 H 2.746475 4.795084 4.156545 8.492988 5.033070 47 H 2.700466 4.527357 4.398592 9.380568 5.563002 48 H 3.426835 5.714418 5.382089 10.167991 6.486013 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006711 9.053882 9.029221 7.937279 6.724704 27 C 8.714690 9.636463 9.416523 8.208730 7.112214 28 C 10.091505 11.018841 10.782768 9.556906 8.479021 29 C 10.813075 11.837577 11.731428 10.566291 9.411079 30 C 10.258617 11.376333 11.430814 10.364265 9.128781 31 C 8.899545 10.035873 10.144049 9.126367 7.864631 32 H 8.766192 9.322816 9.097498 8.272178 7.647491 33 H 8.957862 10.007929 10.220212 9.410111 8.289064 34 H 5.171730 6.047478 5.879182 4.757109 3.587621 35 H 6.790269 8.055140 8.380816 7.520634 6.149033 36 H 2.920030 4.238649 5.259846 5.269685 4.275321 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304930 9.114505 8.760839 7.496325 6.497354 42 H 11.888726 12.904875 12.773584 11.589045 10.452546 43 H 10.959292 12.127314 12.268068 11.252500 9.987183 44 H 6.678114 7.855380 8.218804 7.485626 6.241809 45 H 5.251048 6.310032 6.565216 5.828797 4.665953 46 H 6.391691 7.365617 7.231917 6.067369 4.845267 47 H 6.770589 7.910643 8.043874 7.063510 5.760920 48 H 7.795465 8.883873 8.868116 7.746111 6.474155 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219411 5.217195 5.837707 6.421923 6.417067 33 H 3.299350 4.156632 4.572543 4.310200 3.475505 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936448 4.873792 4.939440 4.025439 36 H 7.237576 8.269566 9.538229 9.933406 9.099122 37 H 8.289487 9.135546 10.493382 11.097872 10.419939 38 H 10.022301 10.652023 12.034711 12.820184 12.310156 39 H 8.176317 8.266938 9.568618 10.673217 10.610451 40 H 5.921133 6.188429 7.535841 8.523268 8.337673 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399035 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168970 5.145556 5.204554 4.236071 45 H 3.446106 4.434942 5.672225 6.126194 5.453390 46 H 3.356488 3.618688 4.725476 5.487688 5.321966 47 H 3.999979 4.622969 5.535502 5.919137 5.450322 48 H 2.664988 3.048440 3.806715 4.220476 3.951941 31 32 33 34 35 31 C 0.000000 32 H 5.842023 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418749 5.252823 5.157681 0.000000 35 H 2.790453 7.032586 4.431223 3.528522 0.000000 36 H 7.750773 9.266365 8.091022 5.310257 5.194024 37 H 9.043776 9.166829 9.002267 5.702541 6.803440 38 H 10.955888 10.101502 10.795733 7.067885 8.924629 39 H 9.443359 8.329813 9.800579 5.026545 8.055903 40 H 7.130469 7.186752 7.784814 2.795215 5.600140 41 H 3.357011 5.088608 4.841902 3.145996 4.416493 42 H 3.376704 7.120422 5.082398 6.901674 5.937984 43 H 2.127786 7.110589 3.742439 6.533517 4.513870 44 H 2.948576 5.147011 2.581321 3.520633 2.464787 45 H 4.132132 4.646102 3.732569 2.361642 3.245274 46 H 4.347511 7.416419 6.336814 2.607510 3.053049 47 H 4.501470 8.586355 6.694001 3.903171 2.518046 48 H 3.199109 7.636115 5.733035 3.698593 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297304 0.000000 38 H 4.700333 2.456139 0.000000 39 H 6.281164 4.940367 4.283844 0.000000 40 H 4.740893 4.280255 4.940613 2.472531 0.000000 41 H 8.198206 8.838682 10.154461 7.450127 5.522696 42 H 10.988245 12.176633 13.891985 11.657963 9.545100 43 H 9.585839 11.034321 13.026392 11.553266 9.242482 44 H 5.546329 6.652797 8.645527 8.045839 5.849835 45 H 4.817944 5.401845 7.141764 6.379231 4.346181 46 H 5.810463 6.836005 8.392477 6.285583 3.953894 47 H 5.427342 6.972970 8.846553 7.466360 5.083435 48 H 6.717031 8.086099 9.876448 7.999732 5.623545 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625731 6.213779 4.689125 0.000000 45 H 4.473069 7.183197 6.118077 1.769820 0.000000 46 H 3.387642 6.440869 6.184006 4.647814 4.310881 47 H 4.739946 6.824282 6.074694 4.784558 4.893269 48 H 3.332810 5.111121 4.706342 4.428247 4.766198 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395157 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116470211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718444360 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000435 -0.000271 0.000199 Rot= 1.000000 0.000007 0.000003 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000528 -0.000001652 -0.000001603 2 9 -0.000000029 -0.000000475 -0.000000563 3 9 0.000002408 0.000001768 0.000001106 4 8 0.000000603 0.000000555 0.000000255 5 7 -0.000001235 0.000000529 0.000000671 6 7 -0.000000845 0.000000876 0.000001485 7 7 -0.000001449 0.000000709 0.000001847 8 7 0.000000468 -0.000000991 -0.000000399 9 7 -0.000001179 0.000000481 0.000000906 10 6 -0.000001278 0.000001521 0.000001695 11 6 -0.000001081 0.000000711 0.000000806 12 6 -0.000000858 -0.000000241 0.000000122 13 6 0.000000439 -0.000000139 0.000000119 14 6 0.000000821 -0.000000496 -0.000000891 15 6 0.000001778 -0.000000257 -0.000001119 16 6 -0.000000205 -0.000000490 -0.000001203 17 6 -0.000000780 -0.000001485 -0.000001432 18 6 -0.000000220 -0.000000874 -0.000000597 19 6 -0.000001021 0.000000072 0.000000815 20 6 -0.000000762 -0.000000537 -0.000000541 21 6 -0.000001250 -0.000000892 -0.000000765 22 6 -0.000001369 -0.000000721 -0.000000318 23 6 -0.000001037 0.000000115 0.000000143 24 6 -0.000000223 0.000000237 0.000000505 25 6 -0.000000262 0.000000028 -0.000000025 26 6 0.000000985 0.000000246 0.000000234 27 6 0.000001510 0.000000764 0.000000467 28 6 0.000001857 0.000000979 0.000000619 29 6 0.000001615 0.000000945 0.000000263 30 6 0.000001048 0.000000214 -0.000000122 31 6 0.000000661 0.000000039 -0.000000385 32 1 -0.000001644 0.000001641 0.000002363 33 1 -0.000001141 0.000000137 0.000000530 34 1 0.000000289 0.000000400 0.000000298 35 1 0.000000390 -0.000000891 -0.000001109 36 1 -0.000001200 -0.000001960 -0.000001636 37 1 -0.000001800 -0.000001339 -0.000000899 38 1 -0.000001993 -0.000000910 -0.000000293 39 1 0.000000083 0.000000786 0.000000806 40 1 0.000000344 0.000000292 0.000000107 41 1 0.000001476 0.000001257 0.000000826 42 1 0.000002069 0.000001004 0.000000477 43 1 0.000000943 -0.000000062 -0.000000402 44 1 -0.000000931 -0.000000491 -0.000000226 45 1 -0.000000993 -0.000000196 0.000000130 46 1 0.000001859 -0.000000048 -0.000000610 47 1 0.000001684 -0.000000910 -0.000001507 48 1 0.000001983 -0.000000251 -0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000069 Search for a local minimum. Step number 238 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 DE= -2.96D-08 DEPred=-2.94D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.08D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00037 0.00219 0.00277 0.00314 0.00458 Eigenvalues --- 0.00575 0.00704 0.01018 0.01339 0.01448 Eigenvalues --- 0.01552 0.01592 0.01773 0.01829 0.01913 Eigenvalues --- 0.01967 0.02015 0.02068 0.02122 0.02143 Eigenvalues --- 0.02158 0.02177 0.02214 0.02235 0.02281 Eigenvalues --- 0.02328 0.02343 0.02399 0.02467 0.02832 Eigenvalues --- 0.02930 0.03600 0.03827 0.04141 0.04230 Eigenvalues --- 0.04374 0.04803 0.05069 0.05249 0.05488 Eigenvalues --- 0.05533 0.05643 0.05765 0.06096 0.06565 Eigenvalues --- 0.07809 0.08125 0.08657 0.08833 0.10874 Eigenvalues --- 0.11811 0.12605 0.13230 0.13689 0.13957 Eigenvalues --- 0.14231 0.14441 0.14705 0.15044 0.15252 Eigenvalues --- 0.15394 0.15643 0.15889 0.16260 0.16447 Eigenvalues --- 0.17530 0.17654 0.18498 0.18805 0.19581 Eigenvalues --- 0.20422 0.20712 0.21112 0.21486 0.21760 Eigenvalues --- 0.22068 0.22326 0.22467 0.23476 0.23725 Eigenvalues --- 0.23890 0.24614 0.25223 0.25952 0.27265 Eigenvalues --- 0.27935 0.28811 0.29519 0.30176 0.30521 Eigenvalues --- 0.31682 0.32783 0.34071 0.34741 0.35441 Eigenvalues --- 0.35740 0.36932 0.37830 0.38554 0.39967 Eigenvalues --- 0.41057 0.41132 0.42127 0.42936 0.43440 Eigenvalues --- 0.44521 0.45120 0.45825 0.46163 0.46397 Eigenvalues --- 0.47068 0.47409 0.47573 0.48045 0.48255 Eigenvalues --- 0.48945 0.49248 0.49957 0.50121 0.52012 Eigenvalues --- 0.52260 0.52624 0.53889 0.54834 0.55579 Eigenvalues --- 0.56882 0.58322 0.59632 0.60369 0.61268 Eigenvalues --- 0.62561 0.63275 0.63969 0.65337 0.70278 Eigenvalues --- 0.73884 0.76455 1.33378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.64866500D-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: 1.00666 -0.00666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 -0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 -0.00000 0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 -0.00000 -0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 0.00000 2.62573 R45 2.61305 0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 -0.00000 0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 -0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 -0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 0.00000 -0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 -0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 0.00000 -0.00000 0.00000 0.00000 1.93791 A26 1.91250 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 -0.00000 0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 -0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 -0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 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0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 -0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 -0.00000 0.00000 0.00000 3.12994 D119 -3.13917 0.00000 -0.00000 0.00000 0.00000 -3.13917 D120 -0.00296 0.00000 -0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.629192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904992 8.064270 6.675682 2 9 0 -1.752093 11.004192 3.035846 3 9 0 2.296324 9.258796 -0.100026 4 8 0 1.182300 8.323112 4.443770 5 7 0 1.088864 11.261553 5.002161 6 7 0 2.345372 11.047035 5.440354 7 7 0 2.230174 12.965973 4.247759 8 7 0 -0.469176 7.321265 6.504809 9 7 0 3.560771 4.031852 12.060175 10 6 0 2.985813 12.095768 4.963107 11 6 0 1.043362 12.403345 4.290506 12 6 0 0.041200 10.303147 5.229383 13 6 0 0.060701 9.131446 4.219259 14 6 0 -1.251239 8.299382 4.378402 15 6 0 -1.236357 7.070973 3.468123 16 6 0 -1.416647 7.872525 5.805722 17 6 0 -2.172760 7.350939 8.051046 18 6 0 -0.872584 7.022500 7.785897 19 6 0 2.813047 4.542566 11.337323 20 6 0 0.073906 6.393682 8.712179 21 6 0 -0.174351 6.353329 10.086974 22 6 0 0.717549 5.746441 10.949451 23 6 0 1.888252 5.170105 10.448210 24 6 0 2.150188 5.213570 9.076939 25 6 0 1.249496 5.820089 8.221394 26 6 0 0.169080 9.642185 2.794994 27 6 0 1.207097 9.217005 1.972984 28 6 0 1.289293 9.684023 0.674071 29 6 0 0.369480 10.570372 0.144970 30 6 0 -0.666696 11.007040 0.957907 31 6 0 -0.744670 10.537900 2.253325 32 1 0 4.037230 12.242230 5.144338 33 1 0 0.133756 12.770098 3.844087 34 1 0 1.064422 7.914948 5.314803 35 1 0 -2.087819 8.945201 4.109632 36 1 0 -2.732569 7.191874 8.956077 37 1 0 -1.064042 6.817191 10.490094 38 1 0 0.522171 5.721159 12.011691 39 1 0 3.056738 4.769658 8.691760 40 1 0 1.444433 5.849675 7.159622 41 1 0 1.945722 8.532852 2.358658 42 1 0 0.472465 10.911533 -0.874152 43 1 0 -1.409211 11.707125 0.604456 44 1 0 -0.911002 10.826166 5.183058 45 1 0 0.174127 9.901059 6.231360 46 1 0 -0.369841 6.454999 3.699075 47 1 0 -2.138609 6.477987 3.608786 48 1 0 -1.178033 7.372878 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818788 0.000000 3 F 8.625010 5.410156 0.000000 4 O 4.664160 4.216764 4.771021 0.000000 5 N 5.382767 3.464631 5.612603 2.992485 0.000000 6 N 6.163542 4.751075 5.822029 3.125007 1.347904 7 N 7.502761 4.601713 5.714086 4.763676 2.185579 8 N 2.552343 5.219533 7.417942 2.824704 4.495699 9 N 9.330555 12.580880 13.296250 9.059893 10.401657 10 C 7.340809 5.230070 5.844581 4.213704 2.072644 11 C 6.332941 3.368437 5.543904 4.085473 1.346184 12 C 3.972959 2.918727 5.880379 2.416575 1.437975 13 C 3.996025 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060932 5.793272 2.434532 3.826175 15 C 3.749588 3.990371 5.477052 2.893033 5.031986 16 C 1.734580 4.194291 7.112367 2.968580 4.290548 17 C 1.713660 6.218959 9.489605 5.021353 5.935217 18 C 2.539399 6.260223 8.788105 4.133274 5.437466 19 C 8.174918 11.467678 12.382358 8.029505 9.394248 20 C 3.976433 7.537362 9.529060 4.813580 6.204075 21 C 4.692615 8.592916 10.877544 6.129135 7.179255 22 C 6.063023 9.816732 11.701287 7.012782 8.119397 23 C 6.751544 10.110976 11.320301 6.818587 8.210008 24 C 6.280714 9.233304 10.030050 5.663243 7.369419 25 C 4.968435 7.923028 9.064579 4.532117 6.324461 26 C 5.196102 2.367273 3.612935 2.342014 2.887895 27 C 6.352436 3.616700 2.342122 2.627631 3.656511 28 C 7.498997 4.070732 1.339461 4.009259 4.610980 29 C 7.723529 3.611985 2.343712 4.918387 4.958583 30 C 6.809024 2.344339 3.599315 4.772158 4.416193 31 C 5.508456 1.358186 4.052408 3.662861 3.382546 32 H 8.245897 6.284484 6.279728 4.899071 3.110434 33 H 6.276682 2.707047 5.706310 4.608117 2.128161 34 H 4.198874 4.761285 5.713483 0.969119 3.361266 35 H 2.833447 2.346311 6.086072 3.345493 4.031552 36 H 2.447653 7.109447 10.562904 6.080034 6.840986 37 H 4.415206 8.577308 11.375595 6.623586 7.382735 38 H 6.760814 10.660605 12.741906 8.029904 8.952688 39 H 7.103609 9.694516 9.900813 5.846877 7.722071 40 H 4.904705 7.334327 8.065378 3.682724 5.836908 41 H 6.510429 4.498882 2.587479 2.230358 3.894627 42 H 8.747235 4.499481 2.580169 5.956852 5.918911 43 H 7.236542 2.554083 4.496844 5.736533 5.077275 44 H 3.719139 2.312931 6.376094 3.345704 2.054689 45 H 3.612782 3.890827 6.708404 2.588785 2.049053 46 H 4.228112 4.800588 5.422443 2.540386 5.189298 47 H 3.536875 4.578666 6.415358 3.889746 5.936377 48 H 4.640896 3.726989 4.690217 3.248681 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651578 0.000000 9 N 9.721729 11.942480 7.610703 0.000000 10 C 1.318245 1.356455 6.091771 10.757587 0.000000 11 C 2.203851 1.314115 5.746168 11.695597 2.078488 12 C 2.430450 3.584108 3.283111 9.918479 3.457620 13 C 3.221843 4.405794 2.963320 9.986807 4.230460 14 C 4.648972 5.823604 2.467780 10.018826 5.719006 15 C 5.703292 6.883000 3.142081 10.299128 6.731289 16 C 4.935969 6.455211 1.300119 8.868124 6.158525 17 C 6.394557 8.085754 2.300854 7.743567 7.658958 18 C 5.661598 7.580923 1.375931 6.846025 6.970898 19 C 8.792104 11.025219 6.468954 1.158634 9.884905 20 C 6.125201 8.232590 2.455164 5.380106 7.419469 21 C 7.069014 9.143589 3.722329 4.820157 8.319631 22 C 7.816410 9.966060 4.862431 3.501061 9.016390 23 C 7.734720 9.966848 5.073004 2.586768 8.902573 24 C 6.876930 9.133845 4.233120 3.505124 8.061422 25 C 6.021303 8.234996 2.855526 4.824523 7.281166 26 C 3.702401 4.172074 4.422303 11.350020 4.319116 27 C 4.082565 4.502894 5.190487 11.583480 4.515744 28 C 5.068585 4.942439 6.532407 12.913172 5.204857 29 C 5.672076 5.102348 7.190799 13.960970 5.690912 30 C 5.400600 4.801292 6.662737 13.776250 5.528814 31 C 4.468191 4.327008 5.338329 12.531552 4.866865 32 H 2.092486 2.143154 6.809881 10.745516 1.076928 33 H 3.226183 2.143895 6.093664 12.474192 3.137061 34 H 3.386231 5.292486 2.029901 8.173752 4.614617 35 H 5.083474 5.901758 3.315726 10.920562 6.032929 36 H 7.280664 8.951943 3.338923 7.695927 8.525953 37 H 7.417248 9.360883 4.060844 5.622469 8.649410 38 H 8.652831 10.755614 5.819696 3.476953 9.817723 39 H 7.105149 9.360124 4.870886 3.484913 8.220692 40 H 5.547984 7.729038 2.501252 5.639041 6.798103 41 H 3.997209 4.827233 4.948762 10.816044 4.534238 42 H 6.587801 5.791739 8.259890 14.972122 6.464745 43 H 6.157802 5.301271 7.411720 14.657559 6.202026 44 H 3.273981 3.914146 3.771812 10.651487 4.104318 45 H 2.579391 4.189952 2.672817 8.938234 3.785603 46 H 5.611704 7.032347 2.938099 9.551405 6.684046 47 H 6.658597 7.847834 3.447472 10.482961 7.723557 48 H 5.917154 6.798896 4.142321 11.246163 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702704 2.531727 1.561679 0.000000 15 C 5.857271 3.896298 2.547962 1.528993 0.000000 16 C 5.373625 2.892301 2.506851 1.498936 2.477773 17 C 7.071910 4.645313 4.779241 3.903467 4.685980 18 C 6.696425 4.258334 4.247303 3.658529 4.333342 19 C 10.704264 8.841627 8.905059 8.891495 9.204066 20 C 7.523768 5.235920 5.261355 4.916231 5.447535 21 C 8.466674 6.264481 6.496404 6.126549 6.741814 22 C 9.421363 7.344399 7.562090 7.319312 7.844897 23 C 9.536820 7.549562 7.604736 7.516073 7.880234 24 C 8.707920 6.719770 6.581244 6.570251 6.810099 25 C 7.670309 5.523579 5.328734 5.212404 5.507972 26 C 3.259590 2.525762 1.516947 2.515473 3.006574 27 C 3.943410 3.625349 2.523350 3.559702 3.579296 28 C 4.531423 4.763604 3.792511 4.700383 4.584066 29 C 4.582507 5.102003 4.331937 5.070115 5.086045 30 C 3.997522 4.386581 3.831889 4.401464 4.703012 31 C 3.290448 3.087009 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132790 6.640829 7.573791 33 H 1.077581 2.830805 3.658671 4.710732 5.873549 34 H 4.603839 2.599572 1.920297 2.527236 3.068567 35 H 4.668594 2.762351 2.159361 1.090497 2.156212 36 H 7.948877 5.591249 5.831101 4.937208 5.689543 37 H 8.607042 6.406913 6.778215 6.291638 7.028668 38 H 10.224478 8.199124 8.518510 8.249807 8.826492 39 H 9.038689 7.190343 6.928543 7.044336 7.142345 40 H 7.165423 5.052554 4.618493 4.582892 4.722856 41 H 4.418937 3.873269 2.715411 3.788725 3.673368 42 H 5.406026 6.148924 5.411201 6.114230 6.043619 43 H 4.481830 5.046266 4.675635 5.087272 5.452007 44 H 2.665273 1.087374 2.178346 2.673550 4.141055 45 H 3.283888 1.087797 2.157248 2.833812 4.199325 46 H 6.142455 4.161615 2.760313 2.154088 1.087939 47 H 6.760143 4.691455 3.500069 2.167305 1.088796 48 H 5.807267 4.235995 2.801835 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598853 5.687405 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709604 3.022229 2.496052 3.710362 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416316 23 C 6.306990 5.195599 4.259283 1.428136 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752913 2.477635 3.712920 1.397101 26 C 3.835454 6.193553 5.732096 10.294079 6.750919 27 C 4.835446 7.200588 6.552166 10.588688 7.394053 28 C 6.077621 8.476370 7.895283 11.935718 8.770102 29 C 6.520179 8.906950 8.515509 12.945047 9.535679 30 C 5.821419 8.120832 7.908249 12.713392 9.053193 31 C 4.491693 6.768289 6.556200 11.450783 7.717604 32 H 7.019723 8.422449 7.637388 9.956733 7.914729 33 H 5.498907 7.237804 7.041695 11.446374 8.022504 34 H 2.529526 4.276036 3.264164 7.120492 3.851952 35 H 2.116087 4.252485 4.323020 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731867 2.718729 4.574226 2.152967 38 H 6.848462 5.060192 4.636395 2.663075 3.397058 39 H 6.161832 5.866956 4.619032 2.666451 3.396344 40 H 3.756427 4.016531 2.671387 4.586374 2.141196 41 H 4.860433 7.124752 6.299122 9.863623 6.960386 42 H 7.577931 9.966655 9.588023 13.970047 10.605073 43 H 6.461995 8.660893 8.591087 13.577659 9.806502 44 H 3.060618 4.679165 4.609135 9.551291 5.750796 45 H 2.612791 3.914364 3.434864 7.858003 4.297232 46 H 2.746478 4.795088 4.156552 8.492998 5.033079 47 H 2.700462 4.527348 4.398587 9.380567 5.562998 48 H 3.426835 5.714416 5.382091 10.168000 6.486018 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006715 9.053884 9.029217 7.937270 6.724695 27 C 8.714693 9.636464 9.416519 8.208721 7.112205 28 C 10.091507 11.018842 10.782765 9.556897 8.479012 29 C 10.813078 11.837579 11.731424 10.566282 9.411070 30 C 10.258620 11.376335 11.430810 10.364257 9.128773 31 C 8.899549 10.035875 10.144045 9.126358 7.864623 32 H 8.766198 9.322816 9.097479 8.272143 7.647459 33 H 8.957873 10.007935 10.220205 9.410093 8.289048 34 H 5.171734 6.047479 5.879178 4.757100 3.587612 35 H 6.790270 8.055140 8.380815 7.520632 6.149031 36 H 2.920029 4.238648 5.259848 5.269688 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304932 9.114506 8.760835 7.496315 6.497344 42 H 11.888729 12.904877 12.773580 11.589036 10.452537 43 H 10.959296 12.127316 12.268064 11.252491 9.987175 44 H 6.678122 7.855385 8.218800 7.485614 6.241798 45 H 5.251056 6.310035 6.565210 5.828781 4.665937 46 H 6.391698 7.365625 7.231927 6.067381 4.845279 47 H 6.770581 7.910636 8.043872 7.063514 5.760923 48 H 7.795467 8.883877 8.868123 7.746120 6.474164 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219409 5.217195 5.837711 6.421929 6.417072 33 H 3.299346 4.156628 4.572541 4.310200 3.475505 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936447 4.873789 4.939437 4.025437 36 H 7.237578 8.269565 9.538228 9.933406 9.099123 37 H 8.289496 9.135554 10.493390 11.097880 10.419948 38 H 10.022305 10.652028 12.034716 12.820189 12.310161 39 H 8.176303 8.266923 9.568604 10.673203 10.610437 40 H 5.921117 6.188413 7.535825 8.523253 8.337659 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399035 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168971 5.145557 5.204555 4.236072 45 H 3.446107 4.434944 5.672227 6.126196 5.453392 46 H 3.356479 3.618674 4.725460 5.487673 5.321954 47 H 3.999979 4.622965 5.535497 5.919134 5.450321 48 H 2.664990 3.048441 3.806711 4.220470 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842025 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418749 5.252810 5.157676 0.000000 35 H 2.790452 7.032584 4.431224 3.528524 0.000000 36 H 7.750776 9.266371 8.091034 5.310259 5.194024 37 H 9.043785 9.166850 9.002290 5.702550 6.803443 38 H 10.955893 10.101512 10.795747 7.067889 8.924630 39 H 9.443345 8.329760 9.800551 5.026531 8.055900 40 H 7.130455 7.186705 7.784787 2.795196 5.600136 41 H 3.357011 5.088605 4.841897 3.145995 4.416491 42 H 3.376704 7.120430 5.082398 6.901674 5.937981 43 H 2.127785 7.110596 3.742441 6.533517 4.513867 44 H 2.948577 5.147012 2.581324 3.520632 2.464787 45 H 4.132133 4.646102 3.732571 2.361639 3.245272 46 H 4.347502 7.416407 6.336806 2.607516 3.053049 47 H 4.501470 8.586349 6.694002 3.903172 2.518048 48 H 3.199105 7.636115 5.733032 3.698604 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.297298 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198205 8.838689 10.154465 7.450112 5.522679 42 H 10.988244 12.176641 13.891990 11.657949 9.545086 43 H 9.585840 11.034330 13.026397 11.553253 9.242468 44 H 5.546337 6.652814 8.645536 8.045821 5.849816 45 H 4.817950 5.401863 7.141773 6.379208 4.346155 46 H 5.810468 6.836010 8.392484 6.285597 3.953909 47 H 5.427332 6.972958 8.846544 7.466367 5.083444 48 H 6.717028 8.086099 9.876451 7.999744 5.623556 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625732 6.213780 4.689126 0.000000 45 H 4.473071 7.183200 6.118078 1.769820 0.000000 46 H 3.387628 6.440853 6.183994 4.647812 4.310881 47 H 4.739942 6.824278 6.074694 4.784559 4.893266 48 H 3.332814 5.111114 4.706334 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3119468376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2721442445 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000007 -0.000004 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000433 -0.000001829 -0.000001517 2 9 0.000000063 -0.000000517 -0.000000592 3 9 0.000002272 0.000001775 0.000001153 4 8 0.000000460 0.000000535 0.000000661 5 7 -0.000001143 0.000000448 0.000000768 6 7 -0.000001177 0.000000994 0.000001359 7 7 -0.000001468 0.000001121 0.000001759 8 7 0.000000376 -0.000000773 -0.000000585 9 7 -0.000001311 0.000000604 0.000000835 10 6 -0.000001203 0.000001264 0.000001730 11 6 -0.000001075 0.000000285 0.000000976 12 6 -0.000000468 0.000000016 -0.000000042 13 6 0.000000473 0.000000092 0.000000032 14 6 0.000000640 -0.000000594 -0.000001003 15 6 0.000001605 -0.000000527 -0.000001185 16 6 -0.000000120 -0.000000434 -0.000001022 17 6 -0.000000717 -0.000001391 -0.000001515 18 6 -0.000000648 -0.000000914 -0.000000550 19 6 -0.000000929 -0.000000075 0.000000837 20 6 -0.000000667 -0.000000525 -0.000000606 21 6 -0.000001365 -0.000000901 -0.000000580 22 6 -0.000001356 -0.000000677 -0.000000208 23 6 -0.000001018 0.000000086 0.000000207 24 6 -0.000000301 0.000000315 0.000000415 25 6 -0.000000080 -0.000000045 0.000000019 26 6 0.000000792 0.000000118 0.000000088 27 6 0.000001395 0.000000969 0.000000473 28 6 0.000001946 0.000001137 0.000000625 29 6 0.000001775 0.000000762 0.000000341 30 6 0.000001126 0.000000146 -0.000000184 31 6 0.000000690 -0.000000005 -0.000000127 32 1 -0.000001536 0.000001714 0.000002399 33 1 -0.000001169 0.000000155 0.000000510 34 1 0.000000333 0.000000445 -0.000000021 35 1 0.000000490 -0.000000973 -0.000001020 36 1 -0.000001132 -0.000001928 -0.000001725 37 1 -0.000001735 -0.000001351 -0.000000921 38 1 -0.000001948 -0.000000898 -0.000000317 39 1 0.000000108 0.000000725 0.000000783 40 1 0.000000346 0.000000232 0.000000124 41 1 0.000001528 0.000001203 0.000000787 42 1 0.000002033 0.000001040 0.000000417 43 1 0.000000906 0.000000000 -0.000000444 44 1 -0.000000969 -0.000000522 -0.000000236 45 1 -0.000001025 -0.000000198 0.000000139 46 1 0.000001817 -0.000000043 -0.000000580 47 1 0.000001807 -0.000000849 -0.000001554 48 1 0.000002012 -0.000000211 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000063 Search for a local minimum. Step number 239 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 DE= -1.36D-11 DEPred=-3.63D-12 R= 3.76D+00 Trust test= 3.76D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00002 0.00163 0.00215 0.00327 Eigenvalues --- 0.00445 0.00541 0.00635 0.00949 0.01020 Eigenvalues --- 0.01175 0.01479 0.01567 0.01657 0.01772 Eigenvalues --- 0.01864 0.01947 0.01985 0.02069 0.02115 Eigenvalues --- 0.02138 0.02167 0.02170 0.02213 0.02238 Eigenvalues --- 0.02275 0.02315 0.02371 0.02389 0.02545 Eigenvalues --- 0.02823 0.03092 0.03511 0.03796 0.03841 Eigenvalues --- 0.04018 0.04377 0.04533 0.04870 0.05150 Eigenvalues --- 0.05388 0.05461 0.05592 0.05855 0.06405 Eigenvalues --- 0.06782 0.07383 0.08205 0.08316 0.10495 Eigenvalues --- 0.10888 0.11672 0.12016 0.12734 0.13263 Eigenvalues --- 0.13485 0.14055 0.14195 0.14618 0.14943 Eigenvalues --- 0.15234 0.15432 0.15760 0.15825 0.15936 Eigenvalues --- 0.16023 0.16870 0.17321 0.18291 0.18566 Eigenvalues --- 0.19271 0.20216 0.20499 0.20927 0.21148 Eigenvalues --- 0.21824 0.22122 0.22419 0.23034 0.23186 Eigenvalues --- 0.23470 0.24201 0.24634 0.25210 0.25730 Eigenvalues --- 0.26544 0.28612 0.29037 0.29500 0.30195 Eigenvalues --- 0.30726 0.31979 0.33563 0.33760 0.34727 Eigenvalues --- 0.35489 0.35942 0.36829 0.37511 0.38173 Eigenvalues --- 0.39073 0.40344 0.40428 0.41135 0.42687 Eigenvalues --- 0.43335 0.43760 0.44663 0.45342 0.46224 Eigenvalues --- 0.46822 0.47293 0.47710 0.47954 0.48408 Eigenvalues --- 0.48729 0.49125 0.49708 0.50044 0.51271 Eigenvalues --- 0.51887 0.52838 0.53552 0.53980 0.55319 Eigenvalues --- 0.56585 0.58050 0.59442 0.60302 0.61598 Eigenvalues --- 0.62214 0.63029 0.63950 0.65886 0.70375 Eigenvalues --- 0.73314 0.75092 1.32854 Eigenvalue 1 is 2.99D-11 Eigenvector: D66 D64 D65 D63 D68 1 -0.28202 -0.27889 -0.27250 -0.26936 -0.24942 D16 D67 D19 D15 D18 1 -0.24226 -0.23989 -0.23677 -0.22922 -0.22373 Eigenvalue 2 is 1.76D-05 Eigenvector: D75 D76 D73 D74 D59 1 0.36110 0.34194 0.31626 0.29710 0.18859 D62 D15 D56 D57 D60 1 0.18822 -0.17936 0.17907 0.17643 0.17607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.44387968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00001 -0.00001 3.23834 R3 2.56660 0.00000 0.00000 0.00001 0.00001 2.56661 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00001 0.00001 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00001 0.00001 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00001 -0.00001 2.58321 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00001 0.00001 2.77041 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69878 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00001 -0.00001 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63945 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00001 -0.00001 2.61275 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.286046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905008 8.064187 6.675657 2 9 0 -1.752049 11.004222 3.035901 3 9 0 2.296281 9.258808 -0.100074 4 8 0 1.182292 8.323044 4.443731 5 7 0 1.088912 11.261522 5.002148 6 7 0 2.345453 11.046991 5.440249 7 7 0 2.230158 12.965996 4.247774 8 7 0 -0.469166 7.321271 6.504808 9 7 0 3.560737 4.031933 12.060274 10 6 0 2.985854 12.095756 4.963019 11 6 0 1.043356 12.403351 4.290558 12 6 0 0.041261 10.303105 5.229387 13 6 0 0.060717 9.131419 4.219248 14 6 0 -1.251242 8.299386 4.378397 15 6 0 -1.236405 7.070993 3.468092 16 6 0 -1.416645 7.872504 5.805714 17 6 0 -2.172773 7.350877 8.051023 18 6 0 -0.872585 7.022484 7.785890 19 6 0 2.813031 4.542615 11.337382 20 6 0 0.073914 6.393690 8.712186 21 6 0 -0.174391 6.353288 10.086973 22 6 0 0.717505 5.746412 10.949466 23 6 0 1.888246 5.170138 10.448251 24 6 0 2.150230 5.213652 9.076992 25 6 0 1.249544 5.820154 8.221428 26 6 0 0.169090 9.642177 2.794992 27 6 0 1.207084 9.216993 1.972953 28 6 0 1.289268 9.684036 0.674048 29 6 0 0.369460 10.570404 0.144977 30 6 0 -0.666693 11.007076 0.957938 31 6 0 -0.744646 10.537921 2.253352 32 1 0 4.037278 12.242223 5.144202 33 1 0 0.133719 12.770105 3.844207 34 1 0 1.064416 7.914874 5.314762 35 1 0 -2.087810 8.945227 4.109650 36 1 0 -2.732587 7.191795 8.956046 37 1 0 -1.064119 6.817097 10.490073 38 1 0 0.522085 5.721089 12.011695 39 1 0 3.056811 4.769790 8.691833 40 1 0 1.444516 5.849769 7.159664 41 1 0 1.945705 8.532816 2.358597 42 1 0 0.472426 10.911576 -0.874142 43 1 0 -1.409204 11.707179 0.604516 44 1 0 -0.910943 10.826119 5.183097 45 1 0 0.174212 9.901006 6.231357 46 1 0 -0.369921 6.454975 3.699046 47 1 0 -2.138685 6.478043 3.608723 48 1 0 -1.178050 7.372924 2.423895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818812 0.000000 3 F 8.625025 5.410155 0.000000 4 O 4.664175 4.216759 4.771036 0.000000 5 N 5.382841 3.464590 5.612599 2.992525 0.000000 6 N 6.163659 4.751025 5.821958 3.125041 1.347906 7 N 7.502818 4.601647 5.714140 4.763762 2.185578 8 N 2.552340 5.219504 7.417965 2.824694 4.495683 9 N 9.330543 12.580851 13.296358 9.059932 10.401635 10 C 7.340909 5.230005 5.844544 4.213770 2.072648 11 C 6.332979 3.368385 5.543972 4.085545 1.346183 12 C 3.973028 2.918716 5.880376 2.416578 1.437976 13 C 3.996055 2.862485 4.865236 1.400640 2.491477 14 C 2.840363 3.060922 5.793282 2.434526 3.826178 15 C 3.749553 3.990359 5.477062 2.893025 5.031993 16 C 1.734580 4.194283 7.112383 2.968579 4.290568 17 C 1.713654 6.218954 9.489627 5.021367 5.935265 18 C 2.539391 6.260199 8.788133 4.133280 5.437475 19 C 8.174908 11.467646 12.382444 8.029532 9.394226 20 C 3.976429 7.537330 9.529099 4.813587 6.204062 21 C 4.692603 8.592893 10.877601 6.129169 7.179286 22 C 6.063012 9.816708 11.701358 7.012820 8.119419 23 C 6.751538 10.110945 11.320374 6.818611 8.209990 24 C 6.280715 9.233269 10.030112 5.663244 7.369360 25 C 4.968440 7.922992 9.064624 4.532106 6.324401 26 C 5.196123 2.367272 3.612938 2.342014 2.887887 27 C 6.352455 3.616699 2.342123 2.627641 3.656513 28 C 7.499012 4.070731 1.339462 4.009271 4.610971 29 C 7.723538 3.611986 2.343709 4.918394 4.958565 30 C 6.809036 2.344342 3.599311 4.772161 4.416167 31 C 5.508476 1.358190 4.052404 3.662858 3.382516 32 H 8.246010 6.284416 6.279670 4.899140 3.110437 33 H 6.276674 2.706995 5.706420 4.608176 2.128155 34 H 4.198887 4.761276 5.713502 0.969120 3.361307 35 H 2.833449 2.346302 6.086080 3.345488 4.031543 36 H 2.447646 7.109442 10.562924 6.080049 6.841041 37 H 4.415187 8.577292 11.375652 6.623632 7.382803 38 H 6.760796 10.660584 12.741984 8.029951 8.952733 39 H 7.103612 9.694475 9.900875 5.846863 7.721981 40 H 4.904719 7.334292 8.065411 3.682682 5.836814 41 H 6.510456 4.498886 2.587476 2.230378 3.894650 42 H 8.747237 4.499479 2.580168 5.956859 5.918894 43 H 7.236544 2.554080 4.496841 5.736531 5.077240 44 H 3.719180 2.312927 6.376100 3.345696 2.054687 45 H 3.612880 3.890822 6.708398 2.588783 2.049057 46 H 4.228054 4.800592 5.422492 2.540394 5.189332 47 H 3.536833 4.578636 6.415353 3.889750 5.936387 48 H 4.640874 3.726977 4.690197 3.248642 5.187263 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789191 6.651576 0.000000 9 N 9.721764 11.942490 7.610720 0.000000 10 C 1.318245 1.356455 6.091796 10.757638 0.000000 11 C 2.203851 1.314114 5.746143 11.695569 2.078489 12 C 2.430459 3.584107 3.283072 9.918433 3.457627 13 C 3.221844 4.405822 2.963307 9.986820 4.230475 14 C 4.648987 5.823612 2.467787 10.018858 5.719021 15 C 5.703304 6.883024 3.142123 10.299226 6.731309 16 C 4.936022 6.455231 1.300119 8.868136 6.158571 17 C 6.394667 8.085793 2.300856 7.743553 7.659052 18 C 5.661666 7.580937 1.375933 6.846028 6.970957 19 C 8.792139 11.025227 6.468966 1.158634 9.884954 20 C 6.125248 8.232591 2.455170 5.380104 7.419515 21 C 7.069124 9.143632 3.722337 4.820143 8.319736 22 C 7.816509 9.966101 4.862443 3.501043 9.016491 23 C 7.734761 9.966856 5.073018 2.586765 8.902623 24 C 6.876907 9.133814 4.233134 3.505134 8.061414 25 C 6.021279 8.234961 2.855539 4.824529 7.281153 26 C 3.702357 4.172092 4.422296 11.350046 4.319092 27 C 4.082514 4.502945 5.190499 11.583547 4.515728 28 C 5.068515 4.942474 6.532419 12.913248 5.204813 29 C 5.672000 5.102352 7.190800 13.961022 5.690847 30 C 5.400531 4.801264 6.662727 13.776271 5.528743 31 C 4.468129 4.326976 5.338315 12.531557 4.866804 32 H 2.092485 2.143155 6.809923 10.745604 1.076927 33 H 3.226180 2.143897 6.093608 12.474127 3.137062 34 H 3.386290 5.292566 2.029888 8.173786 4.614697 35 H 5.083477 5.901738 3.315723 10.920575 6.032922 36 H 7.280787 8.951986 3.338924 7.695900 8.526059 37 H 7.417406 9.360957 4.060850 5.622451 8.649558 38 H 8.652965 10.755680 5.819705 3.476926 9.817860 39 H 7.105075 9.360065 4.870898 3.484934 8.220637 40 H 5.547900 7.728973 2.501267 5.639051 6.798039 41 H 3.997181 4.827317 4.948788 10.816136 4.534255 42 H 6.587724 5.791743 8.259890 14.972183 6.464677 43 H 6.157728 5.301217 7.411700 14.657561 6.201942 44 H 3.273992 3.914130 3.771743 10.651406 4.104320 45 H 2.579423 4.189949 2.672778 8.938168 3.785623 46 H 5.611743 7.032418 2.938132 9.551510 6.684106 47 H 6.658624 7.847847 3.447555 10.483109 7.723582 48 H 5.917114 6.798887 4.142346 11.246249 6.788991 11 12 13 14 15 11 C 0.000000 12 C 2.509309 0.000000 13 C 3.417047 1.547129 0.000000 14 C 4.702705 2.531726 1.561680 0.000000 15 C 5.857286 3.896298 2.547963 1.528994 0.000000 16 C 5.373628 2.892311 2.506858 1.498939 2.477778 17 C 7.071922 4.645344 4.779258 3.903469 4.685977 18 C 6.696410 4.258320 4.247304 3.658533 4.333370 19 C 10.704235 8.841581 8.905065 8.891519 9.204149 20 C 7.523738 5.235883 5.261351 4.916242 5.447587 21 C 8.466676 6.264479 6.496421 6.126561 6.741852 22 C 9.421362 7.344389 7.562107 7.319329 7.844950 23 C 9.536791 7.549519 7.604741 7.516096 7.880312 24 C 8.707863 6.719698 6.581233 6.570278 6.810196 25 C 7.670250 5.523505 5.328717 5.212428 5.508062 26 C 3.259624 2.525757 1.516946 2.515473 3.006570 27 C 3.943473 3.625348 2.523355 3.559710 3.579301 28 C 4.531478 4.763600 3.792515 4.700389 4.584070 29 C 4.582540 5.101999 4.331938 5.070113 5.086037 30 C 3.997526 4.386577 3.831887 4.401457 4.702998 31 C 3.290440 3.087001 2.547863 3.127859 3.706347 32 H 3.117409 4.442476 5.132804 6.640848 7.573816 33 H 1.077579 2.830788 3.658691 4.710712 5.873549 34 H 4.603897 2.599573 1.920298 2.527232 3.068567 35 H 4.668571 2.762352 2.159363 1.090496 2.156209 36 H 7.948889 5.591285 5.831118 4.937207 5.689534 37 H 8.607071 6.406944 6.778243 6.291643 7.028682 38 H 10.224495 8.199131 8.518534 8.249820 8.826533 39 H 9.038611 7.190247 6.928521 7.044366 7.142459 40 H 7.165343 5.052454 4.618460 4.582923 4.722969 41 H 4.419022 3.873276 2.715424 3.788741 3.673381 42 H 5.406060 6.148920 5.411200 6.114224 6.043606 43 H 4.481809 5.046257 4.675628 5.087257 5.451985 44 H 2.665253 1.087372 2.178334 2.673524 4.141031 45 H 3.283876 1.087797 2.157250 2.833826 4.199339 46 H 6.142509 4.161624 2.760328 2.154088 1.087940 47 H 6.760145 4.691462 3.500073 2.167312 1.088796 48 H 5.807261 4.235973 2.801811 2.164202 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222529 1.366977 0.000000 19 C 7.718658 6.598843 5.687408 0.000000 20 C 3.585560 2.530009 1.466037 4.221480 0.000000 21 C 4.709607 3.022219 2.496053 3.710357 1.397615 22 C 5.960960 4.396474 3.763636 2.447618 2.416319 23 C 6.307000 5.195594 4.259289 1.428134 2.793350 24 C 5.522079 4.930385 3.751829 2.449278 2.415918 25 C 4.142027 3.752919 2.477644 3.712919 1.397101 26 C 3.835458 6.193564 5.732097 10.294095 6.750919 27 C 4.835458 7.200608 6.552185 10.588739 7.394076 28 C 6.077632 8.476386 7.895300 11.935777 8.770127 29 C 6.520182 8.906956 8.515513 12.945084 9.535688 30 C 5.821417 8.120833 7.908242 12.713402 9.053187 31 C 4.491693 6.768293 6.556191 11.450780 7.717592 32 H 7.019780 8.422565 7.637470 9.956818 7.914802 33 H 5.498875 7.237764 7.041637 11.446308 8.022434 34 H 2.529524 4.276050 3.264169 7.120515 3.851958 35 H 2.116088 4.252481 4.323014 9.779639 5.689176 36 H 3.481331 1.075995 2.203983 6.591115 2.927949 37 H 4.814705 2.731849 2.718727 4.574220 2.152969 38 H 6.848464 5.060176 4.636395 2.663068 3.397059 39 H 6.161845 5.866958 4.619038 2.666452 3.396342 40 H 3.756446 4.016544 2.671400 4.586373 2.141197 41 H 4.860455 7.124784 6.299156 9.863698 6.960427 42 H 7.577930 9.966656 9.588026 13.970090 10.605083 43 H 6.461984 8.660882 8.591069 13.577653 9.806483 44 H 3.060593 4.679158 4.609083 9.551211 5.750725 45 H 2.612818 3.914419 3.434858 7.857940 4.297189 46 H 2.746465 4.795062 4.156565 8.493085 5.033122 47 H 2.700487 4.527365 4.398653 9.380701 5.563096 48 H 3.426837 5.714415 5.382110 10.168069 6.486056 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405169 1.397835 0.000000 24 C 2.778973 2.417166 1.396739 0.000000 25 C 2.406674 2.780412 2.406076 1.382414 0.000000 26 C 8.006732 9.053904 9.029230 7.937270 6.724689 27 C 8.714734 9.636513 9.416564 8.208753 7.112226 28 C 10.091548 11.018893 10.782815 9.556937 8.479040 29 C 10.813100 11.837609 11.731455 10.566306 9.411083 30 C 10.258625 11.376344 11.430818 10.364258 9.128768 31 C 8.899549 10.035877 10.144042 9.126347 7.864608 32 H 8.766339 9.322957 9.097563 8.272157 7.647467 33 H 8.957823 10.007885 10.220140 9.410012 8.288965 34 H 5.171768 6.047516 5.879199 4.757096 3.587594 35 H 6.790266 8.055140 8.380822 7.520646 6.149043 36 H 2.920010 4.238630 5.259836 5.269684 4.275328 37 H 1.081307 2.128754 3.380929 3.860035 3.390233 38 H 2.142266 1.080352 2.148092 3.394234 3.860716 39 H 3.859345 3.394561 2.147283 1.080394 2.142606 40 H 3.382829 3.860288 3.387270 2.139818 1.079923 41 H 8.304995 9.114578 8.760902 7.496366 6.497381 42 H 11.888751 12.904909 12.773615 11.589065 10.452554 43 H 10.959284 12.127308 12.268056 11.252480 9.987159 44 H 6.678078 7.855334 8.218724 7.485518 6.241702 45 H 5.251058 6.310021 6.565152 5.828685 4.665842 46 H 6.391728 7.365674 7.232005 6.067483 4.845370 47 H 6.770653 7.910727 8.044000 7.063670 5.761073 48 H 7.795496 8.883920 8.868186 7.746199 6.474234 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398949 1.382765 0.000000 29 C 2.815019 2.423805 1.382610 0.000000 30 C 2.436442 2.783109 2.378405 1.387516 0.000000 31 C 1.389477 2.373336 2.712955 2.384854 1.379957 32 H 5.219378 5.217167 5.837650 6.421846 6.416988 33 H 3.299400 4.156718 4.572639 4.310285 3.475555 34 H 3.183461 3.589367 4.971592 5.853331 5.616081 35 H 2.703269 3.936453 4.873793 4.939434 4.025430 36 H 7.237588 8.269584 9.538243 9.933410 9.099122 37 H 8.289520 9.135600 10.493432 11.097904 10.419956 38 H 10.022332 10.652084 12.034772 12.820223 12.310174 39 H 8.176296 8.266949 9.568642 10.673225 10.610436 40 H 5.921100 6.188420 7.535843 8.523261 8.337651 41 H 2.139506 1.078137 2.143344 3.396532 3.861144 42 H 3.894346 3.393713 2.137984 1.079632 2.159451 43 H 3.399034 3.862462 3.373380 2.160342 1.079988 44 H 2.875976 4.168975 5.145562 5.204563 4.236080 45 H 3.446102 4.434941 5.672223 6.126192 5.453390 46 H 3.356501 3.618713 4.725500 5.487699 5.321970 47 H 3.999966 4.622960 5.535483 5.919100 5.450281 48 H 2.664959 3.048410 3.806686 4.220442 3.951908 31 32 33 34 35 31 C 0.000000 32 H 5.841956 0.000000 33 H 2.878366 4.148062 0.000000 34 H 4.418746 5.252899 5.157712 0.000000 35 H 2.790450 7.032581 4.431179 3.528520 0.000000 36 H 7.750780 9.266501 8.090992 5.310275 5.194017 37 H 9.043792 9.167038 9.002258 5.702597 6.803431 38 H 10.955899 10.101694 10.795708 7.067936 8.924625 39 H 9.443329 8.329721 9.800458 5.026510 8.055917 40 H 7.130435 7.186652 7.784696 2.795138 5.600159 41 H 3.357010 5.088612 4.841998 3.146019 4.416505 42 H 3.376700 7.120341 5.082487 6.901682 5.937973 43 H 2.127783 7.110498 3.742462 6.533513 4.513851 44 H 2.948580 5.147014 2.581284 3.520615 2.464764 45 H 4.132128 4.646125 3.732539 2.361637 3.245289 46 H 4.347516 7.416476 6.336844 2.607521 3.053046 47 H 4.501443 8.586384 6.693976 3.903192 2.518037 48 H 3.199083 7.636085 5.733026 3.698578 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.297264 0.000000 38 H 4.700303 2.456137 0.000000 39 H 6.281166 4.940364 4.283840 0.000000 40 H 4.740909 4.280257 4.940611 2.472527 0.000000 41 H 8.198237 8.838757 10.154545 7.450154 5.522696 42 H 10.988243 12.176663 13.892027 11.657978 9.545098 43 H 9.585828 11.034320 13.026391 11.553240 9.242453 44 H 5.546336 6.652798 8.645498 8.045708 5.849707 45 H 4.818012 5.401909 7.141780 6.379083 4.346027 46 H 5.810434 6.836015 8.392520 6.285719 3.954028 47 H 5.427340 6.972992 8.846615 7.466546 5.083625 48 H 6.717023 8.086109 9.876483 7.999838 5.623643 41 42 43 44 45 41 H 0.000000 42 H 4.275471 0.000000 43 H 4.940526 2.521893 0.000000 44 H 4.625741 6.213788 4.689130 0.000000 45 H 4.473075 7.183196 6.118072 1.769814 0.000000 46 H 3.387676 6.440876 6.184001 4.647797 4.310894 47 H 4.739953 6.824236 6.074641 4.784535 4.893299 48 H 3.332785 5.111084 4.706308 4.428217 4.766191 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766837 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395162 0.0704338 0.0655751 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3101298207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2703272796 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000047 -0.000026 0.000028 Rot= 1.000000 0.000001 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002604 0.000000198 -0.000003925 2 9 0.000001588 -0.000001204 -0.000002280 3 9 0.000002199 0.000001559 0.000001448 4 8 0.000002220 -0.000000166 0.000001071 5 7 0.000001113 -0.000000275 0.000000165 6 7 -0.000002811 0.000000003 0.000001338 7 7 -0.000000421 0.000001535 -0.000000425 8 7 -0.000000363 -0.000001720 0.000001581 9 7 -0.000000719 -0.000000270 0.000000387 10 6 -0.000004511 0.000001232 0.000003692 11 6 -0.000000637 -0.000000515 0.000001662 12 6 -0.000000298 0.000000112 0.000001858 13 6 0.000000584 -0.000001894 0.000000580 14 6 0.000000511 -0.000002010 -0.000000430 15 6 0.000002581 -0.000000230 -0.000000135 16 6 -0.000000184 0.000000952 -0.000002417 17 6 -0.000000889 -0.000001753 -0.000000805 18 6 0.000005274 -0.000002693 -0.000000286 19 6 -0.000000203 0.000000332 0.000003010 20 6 -0.000002763 -0.000001070 0.000000080 21 6 -0.000000426 -0.000000927 -0.000002130 22 6 -0.000004745 0.000000670 -0.000001115 23 6 -0.000000135 -0.000000098 -0.000000877 24 6 -0.000000209 0.000000252 -0.000000872 25 6 -0.000001428 0.000001166 0.000000157 26 6 0.000002699 -0.000000072 -0.000001699 27 6 0.000002272 0.000000191 0.000001405 28 6 0.000003590 -0.000001182 0.000001815 29 6 0.000000179 0.000002337 -0.000000994 30 6 0.000000546 0.000000292 0.000002322 31 6 -0.000002947 0.000001647 0.000000609 32 1 -0.000000970 0.000001750 0.000001837 33 1 -0.000001799 0.000001754 0.000000257 34 1 0.000000271 0.000001516 -0.000001023 35 1 -0.000000079 -0.000000325 -0.000001088 36 1 -0.000001613 -0.000002325 -0.000000995 37 1 -0.000001259 -0.000001413 -0.000000741 38 1 -0.000001794 -0.000000871 0.000000850 39 1 0.000000652 0.000000276 0.000000661 40 1 0.000000556 0.000000389 -0.000000151 41 1 0.000000666 0.000001969 0.000000928 42 1 0.000002582 0.000001286 -0.000000350 43 1 0.000000619 0.000000375 -0.000000998 44 1 -0.000001626 0.000000954 -0.000000152 45 1 -0.000000625 -0.000000780 -0.000000094 46 1 0.000001701 0.000000111 -0.000001221 47 1 0.000001640 -0.000000402 -0.000001123 48 1 0.000002016 -0.000000662 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005274 RMS 0.000001571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003088 RMS 0.000000770 Search for a local minimum. Step number 240 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 DE= 4.14D-10 DEPred=-1.29D-11 R=-3.22D+01 Trust test=-3.22D+01 RLast= 2.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00000 0.00006 0.00181 0.00225 0.00328 Eigenvalues --- 0.00517 0.00565 0.00768 0.01042 0.01127 Eigenvalues --- 0.01286 0.01460 0.01576 0.01647 0.01762 Eigenvalues --- 0.01912 0.01988 0.02033 0.02105 0.02131 Eigenvalues --- 0.02148 0.02153 0.02170 0.02201 0.02270 Eigenvalues --- 0.02285 0.02332 0.02359 0.02395 0.02518 Eigenvalues --- 0.02745 0.02904 0.03164 0.03671 0.04013 Eigenvalues --- 0.04326 0.04395 0.04817 0.05096 0.05246 Eigenvalues --- 0.05329 0.05490 0.05579 0.05866 0.06267 Eigenvalues --- 0.07207 0.07669 0.07974 0.08347 0.10715 Eigenvalues --- 0.12004 0.12450 0.12541 0.12754 0.13402 Eigenvalues --- 0.13768 0.14090 0.14464 0.14752 0.14916 Eigenvalues --- 0.15070 0.15486 0.15689 0.15828 0.16125 Eigenvalues --- 0.16489 0.17165 0.17598 0.18275 0.18823 Eigenvalues --- 0.19642 0.20160 0.20838 0.21278 0.21760 Eigenvalues --- 0.21931 0.22259 0.22399 0.22963 0.23394 Eigenvalues --- 0.23721 0.24555 0.25304 0.25436 0.25974 Eigenvalues --- 0.26761 0.28428 0.28789 0.29075 0.29841 Eigenvalues --- 0.31012 0.32750 0.33582 0.34310 0.35156 Eigenvalues --- 0.35711 0.36540 0.36851 0.38070 0.39028 Eigenvalues --- 0.39244 0.40961 0.41533 0.41892 0.42644 Eigenvalues --- 0.43223 0.43724 0.44579 0.44881 0.45977 Eigenvalues --- 0.46374 0.47306 0.47576 0.47692 0.48200 Eigenvalues --- 0.48297 0.48971 0.49329 0.49705 0.50716 Eigenvalues --- 0.51240 0.51996 0.52602 0.53185 0.54871 Eigenvalues --- 0.55552 0.57887 0.58895 0.59963 0.60959 Eigenvalues --- 0.61362 0.63108 0.63503 0.64120 0.66675 Eigenvalues --- 0.70316 0.74186 1.29550 Eigenvalue 1 is 1.93D-10 Eigenvector: D62 D61 D60 D15 D16 1 -0.26132 -0.25078 -0.24764 0.24273 0.22813 D59 D56 D58 D57 D55 1 -0.21308 -0.20859 -0.20253 -0.19940 -0.19805 Eigenvalue 2 is 5.54D-05 Eigenvector: D75 D73 D76 D74 D14 1 0.35710 0.35503 0.32806 0.32598 -0.16178 D36 D101 D15 D33 D102 1 -0.15402 0.14622 -0.14168 -0.13529 0.12978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.82451235D-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= 1.00000000D-04 Quartic linear search produced a step of -0.97737. Iteration 1 RMS(Cart)= 0.00056980 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00003 -0.00003 3.27785 R2 3.23834 0.00000 0.00001 -0.00003 -0.00002 3.23832 R3 2.56661 -0.00000 -0.00001 0.00001 0.00000 2.56661 R4 2.53122 -0.00000 -0.00000 0.00002 0.00002 2.53123 R5 2.64683 0.00000 0.00000 0.00002 0.00002 2.64685 R6 1.83137 -0.00000 -0.00000 -0.00005 -0.00006 1.83131 R7 2.54717 -0.00000 -0.00000 -0.00001 -0.00001 2.54716 R8 2.54392 0.00000 0.00000 -0.00003 -0.00003 2.54389 R9 2.71738 -0.00000 -0.00000 0.00001 0.00001 2.71739 R10 2.49112 -0.00000 -0.00000 0.00004 0.00004 2.49116 R11 2.56333 0.00000 0.00000 -0.00001 -0.00001 2.56332 R12 2.48332 -0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00003 0.00003 2.45689 R14 2.60014 -0.00000 -0.00000 0.00005 0.00004 2.60018 R15 2.18950 0.00000 0.00000 -0.00002 -0.00002 2.18948 R16 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00003 0.00003 2.92368 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00001 0.00001 2.05565 R21 2.95115 -0.00000 -0.00000 0.00001 0.00001 2.95115 R22 2.86661 0.00000 0.00000 -0.00001 -0.00001 2.86660 R23 2.88938 -0.00000 -0.00000 0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 -0.00001 -0.00001 -0.00002 2.83257 R25 2.06074 0.00000 0.00000 0.00002 0.00002 2.06076 R26 2.05591 -0.00000 -0.00000 0.00001 0.00001 2.05591 R27 2.05753 -0.00000 -0.00000 0.00001 0.00001 2.05754 R28 2.05704 0.00000 0.00000 0.00001 0.00001 2.05705 R29 2.58321 0.00000 0.00000 0.00001 0.00001 2.58323 R30 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R31 2.77041 -0.00000 -0.00001 -0.00001 -0.00002 2.77039 R32 2.69878 0.00000 0.00000 0.00000 0.00001 2.69879 R33 2.64111 -0.00000 -0.00000 0.00001 0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 0.00004 0.00004 2.64018 R35 2.61006 -0.00000 -0.00000 0.00001 0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 0.00001 0.00001 2.04338 R37 2.64153 0.00000 0.00001 -0.00002 -0.00002 2.64151 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63945 0.00000 0.00000 0.00000 0.00001 2.63946 R40 2.61238 0.00000 0.00000 0.00001 0.00002 2.61240 R41 2.04165 0.00000 0.00000 0.00001 0.00001 2.04166 R42 2.04076 0.00000 0.00000 0.00003 0.00003 2.04079 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00001 2.62798 R44 2.62573 0.00000 0.00000 -0.00004 -0.00003 2.62570 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61304 R46 2.03738 -0.00000 -0.00000 -0.00001 -0.00001 2.03737 R47 2.61275 0.00000 0.00001 0.00001 0.00002 2.61277 R48 2.62202 0.00000 0.00000 0.00001 0.00001 2.62204 R49 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00001 -0.00001 2.60773 R51 2.04088 0.00000 0.00000 0.00002 0.00002 2.04091 A1 1.56068 -0.00000 -0.00000 0.00002 0.00001 1.56069 A2 1.86474 -0.00000 -0.00000 0.00000 0.00000 1.86475 A3 1.91596 0.00000 0.00000 -0.00000 0.00000 1.91596 A4 2.11968 -0.00000 -0.00001 -0.00005 -0.00006 2.11962 A5 2.24491 0.00000 0.00001 0.00005 0.00006 2.24497 A6 1.78092 -0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78369 -0.00000 -0.00000 -0.00000 -0.00000 1.78368 A8 1.95956 0.00000 0.00000 -0.00002 -0.00002 1.95954 A9 2.01601 0.00000 0.00000 -0.00002 -0.00001 2.01600 A10 2.11951 -0.00000 0.00000 -0.00001 -0.00001 2.11950 A11 2.14763 -0.00000 -0.00000 0.00003 0.00002 2.14766 A12 1.92816 -0.00000 -0.00000 0.00002 0.00002 1.92818 A13 2.13673 0.00000 0.00001 -0.00002 -0.00001 2.13672 A14 2.21825 -0.00000 -0.00001 -0.00000 -0.00001 2.21824 A15 1.97406 -0.00000 -0.00001 0.00007 0.00006 1.97412 A16 1.88671 0.00000 0.00000 0.00005 0.00005 1.88676 A17 1.87851 0.00000 -0.00000 -0.00009 -0.00009 1.87842 A18 1.92568 0.00000 0.00001 0.00004 0.00005 1.92574 A19 1.89644 -0.00000 -0.00000 -0.00010 -0.00010 1.89634 A20 1.90079 -0.00000 0.00001 0.00002 0.00003 1.90081 A21 1.92039 -0.00000 -0.00001 0.00000 -0.00000 1.92039 A22 1.92718 0.00000 0.00001 -0.00000 0.00001 1.92719 A23 1.86251 -0.00000 -0.00000 -0.00001 -0.00002 1.86250 A24 1.90328 -0.00000 -0.00000 -0.00004 -0.00004 1.90324 A25 1.93791 0.00000 0.00000 0.00004 0.00004 1.93795 A26 1.91249 -0.00000 -0.00000 0.00001 0.00001 1.91251 A27 1.93822 0.00000 0.00000 0.00005 0.00005 1.93827 A28 1.91928 -0.00000 -0.00000 0.00001 0.00001 1.91928 A29 1.87950 -0.00000 -0.00000 0.00003 0.00003 1.87953 A30 1.91685 -0.00000 -0.00000 -0.00005 -0.00005 1.91679 A31 1.91403 0.00000 0.00000 0.00004 0.00005 1.91407 A32 1.89514 0.00000 0.00000 -0.00008 -0.00008 1.89506 A33 1.91372 0.00000 0.00000 0.00004 0.00004 1.91377 A34 1.93113 -0.00000 -0.00001 -0.00000 -0.00001 1.93112 A35 1.92708 0.00000 0.00001 -0.00001 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 -0.00001 -0.00001 1.90099 A37 1.89441 -0.00000 -0.00000 -0.00003 -0.00004 1.89438 A38 1.89587 0.00000 -0.00000 0.00001 0.00001 1.89588 A39 1.98503 0.00000 0.00000 0.00001 0.00001 1.98504 A40 2.14216 0.00000 0.00000 0.00001 0.00001 2.14217 A41 2.15598 -0.00000 -0.00001 -0.00001 -0.00002 2.15596 A42 1.92917 0.00000 0.00000 0.00001 0.00001 1.92917 A43 2.11098 -0.00000 0.00000 0.00005 0.00005 2.11103 A44 2.24270 -0.00000 -0.00000 -0.00006 -0.00006 2.24264 A45 1.99028 -0.00000 -0.00000 -0.00001 -0.00001 1.99027 A46 2.08533 -0.00000 -0.00000 -0.00003 -0.00003 2.08530 A47 2.20752 0.00000 0.00000 0.00004 0.00004 2.20756 A48 2.11673 0.00000 0.00001 -0.00003 -0.00002 2.11670 A49 2.09140 -0.00000 -0.00001 0.00003 0.00002 2.09142 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00001 -0.00001 2.10858 A52 2.09496 0.00000 0.00000 -0.00002 -0.00002 2.09494 A53 2.07947 -0.00000 -0.00000 0.00002 0.00002 2.07949 A54 2.09217 -0.00000 -0.00000 0.00001 0.00001 2.09218 A55 2.10305 0.00000 0.00000 -0.00002 -0.00002 2.10303 A56 2.08792 -0.00000 -0.00000 0.00001 0.00001 2.08793 A57 2.09469 0.00000 0.00000 -0.00000 -0.00000 2.09469 A58 2.09839 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A59 2.09010 -0.00000 -0.00000 0.00001 0.00001 2.09010 A60 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A61 2.08816 0.00000 -0.00000 0.00001 0.00001 2.08817 A62 2.10171 0.00000 0.00000 -0.00002 -0.00001 2.10170 A63 2.10709 0.00000 0.00000 -0.00001 -0.00001 2.10708 A64 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 0.00000 0.00001 0.00001 2.09774 A66 2.10061 -0.00000 -0.00001 0.00000 -0.00001 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00001 -0.00000 0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 0.00001 0.00001 2.09021 A70 2.08740 -0.00000 -0.00000 0.00000 -0.00000 2.08740 A71 2.10554 0.00000 0.00000 -0.00001 -0.00001 2.10553 A72 2.07184 -0.00000 -0.00000 0.00000 0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00002 0.00002 2.07434 A74 2.13702 -0.00000 -0.00000 -0.00002 -0.00002 2.13700 A75 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 -0.00001 -0.00001 2.09479 A77 2.12332 0.00000 0.00000 0.00001 0.00001 2.12333 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12433 -0.00000 -0.00000 0.00001 0.00001 2.12433 A80 2.08145 0.00000 0.00000 -0.00001 -0.00001 2.08145 A81 2.07658 0.00000 0.00000 -0.00002 -0.00001 2.07657 A82 2.05562 -0.00000 0.00000 0.00001 0.00001 2.05563 A83 2.15072 -0.00000 -0.00000 0.00001 0.00000 2.15072 A84 3.14442 -0.00000 -0.00000 -0.00025 -0.00025 3.14417 A85 3.14254 -0.00000 -0.00004 -0.00005 -0.00008 3.14245 D1 -0.00064 -0.00000 -0.00000 0.00022 0.00022 -0.00042 D2 3.13546 -0.00000 -0.00000 0.00006 0.00005 3.13551 D3 0.00628 0.00000 0.00000 -0.00017 -0.00017 0.00611 D4 -3.10945 0.00000 0.00001 -0.00006 -0.00005 -3.10950 D5 1.14840 -0.00000 0.00001 -0.00016 -0.00015 1.14825 D6 -0.95342 -0.00000 0.00001 -0.00012 -0.00011 -0.95353 D7 -3.03071 -0.00000 0.00001 -0.00012 -0.00012 -3.03083 D8 0.00644 0.00000 -0.00000 0.00004 0.00004 0.00648 D9 3.07642 0.00000 -0.00001 0.00007 0.00006 3.07648 D10 -0.00874 0.00000 0.00001 -0.00009 -0.00008 -0.00882 D11 -3.14112 0.00000 0.00002 0.00007 0.00009 -3.14103 D12 -3.07212 0.00000 0.00001 -0.00012 -0.00010 -3.07223 D13 0.07869 0.00000 0.00003 0.00004 0.00007 0.07876 D14 -1.41109 0.00000 -0.00004 -0.00012 -0.00016 -1.41124 D15 2.73453 -0.00000 -0.00005 -0.00025 -0.00030 2.73423 D16 0.68395 -0.00000 -0.00005 -0.00026 -0.00031 0.68364 D17 1.64421 0.00000 -0.00005 -0.00008 -0.00013 1.64408 D18 -0.49336 -0.00000 -0.00006 -0.00022 -0.00027 -0.49363 D19 -2.54394 -0.00000 -0.00006 -0.00022 -0.00028 -2.54422 D20 -0.00234 -0.00000 -0.00001 0.00003 0.00002 -0.00232 D21 3.13086 0.00000 0.00001 0.00002 0.00004 3.13090 D22 -0.00266 0.00000 0.00001 -0.00008 -0.00007 -0.00272 D23 -3.13571 -0.00000 -0.00001 -0.00007 -0.00009 -3.13580 D24 0.00669 -0.00000 -0.00001 0.00009 0.00008 0.00677 D25 3.13852 -0.00000 -0.00002 -0.00007 -0.00010 3.13843 D26 -0.00521 0.00000 0.00000 -0.00021 -0.00021 -0.00542 D27 -3.14127 0.00000 0.00000 -0.00004 -0.00004 -3.14130 D28 0.01033 0.00000 0.00000 0.00007 0.00008 0.01040 D29 3.14081 -0.00000 -0.00000 0.00013 0.00013 3.14093 D30 1.20659 -0.00000 -0.00004 0.00003 -0.00002 1.20658 D31 -2.96041 0.00000 -0.00004 0.00000 -0.00003 -2.96044 D32 -0.85141 0.00000 -0.00004 0.00002 -0.00002 -0.85143 D33 -2.96090 -0.00000 -0.00004 0.00017 0.00013 -2.96076 D34 -0.84471 -0.00000 -0.00003 0.00015 0.00011 -0.84460 D35 1.26429 -0.00000 -0.00003 0.00016 0.00013 1.26442 D36 -0.87816 -0.00000 -0.00003 0.00016 0.00013 -0.87803 D37 1.23802 0.00000 -0.00002 0.00013 0.00011 1.23814 D38 -2.93617 0.00000 -0.00002 0.00015 0.00013 -2.93604 D39 -0.96036 0.00000 0.00000 0.00015 0.00015 -0.96020 D40 1.16495 -0.00000 -0.00000 0.00012 0.00012 1.16507 D41 -3.05617 -0.00000 -0.00000 0.00005 0.00005 -3.05613 D42 -3.07240 0.00000 0.00001 0.00017 0.00017 -3.07222 D43 -0.94710 -0.00000 0.00000 0.00014 0.00014 -0.94695 D44 1.11497 -0.00000 0.00000 0.00007 0.00007 1.11504 D45 1.08631 0.00000 0.00000 0.00014 0.00014 1.08645 D46 -3.07157 -0.00000 0.00000 0.00011 0.00011 -3.07146 D47 -1.00951 -0.00000 -0.00000 0.00004 0.00004 -1.00947 D48 0.06409 0.00000 0.00001 0.00001 0.00002 0.06411 D49 -3.07968 0.00000 0.00001 -0.00010 -0.00009 -3.07977 D50 2.15690 -0.00000 0.00000 0.00002 0.00003 2.15693 D51 -0.98687 -0.00000 0.00000 -0.00008 -0.00008 -0.98695 D52 -2.02273 -0.00000 0.00000 0.00001 0.00002 -2.02272 D53 1.11668 -0.00000 0.00000 -0.00010 -0.00009 1.11659 D54 1.01120 -0.00000 -0.00004 0.00025 0.00022 1.01142 D55 3.10840 -0.00000 -0.00004 0.00027 0.00023 3.10863 D56 -1.07531 -0.00000 -0.00004 0.00027 0.00023 -1.07508 D57 -1.11552 -0.00000 -0.00003 0.00025 0.00021 -1.11530 D58 0.98168 -0.00000 -0.00003 0.00026 0.00023 0.98191 D59 3.08116 -0.00000 -0.00003 0.00026 0.00023 3.08139 D60 3.08638 0.00000 -0.00004 0.00035 0.00031 3.08670 D61 -1.09960 -0.00000 -0.00004 0.00036 0.00033 -1.09928 D62 0.99987 -0.00000 -0.00004 0.00037 0.00033 1.00020 D63 2.30282 -0.00000 -0.00007 -0.00009 -0.00015 2.30267 D64 -0.84480 -0.00000 -0.00007 -0.00027 -0.00034 -0.84514 D65 -1.84238 0.00000 -0.00007 -0.00005 -0.00012 -1.84250 D66 1.29318 -0.00000 -0.00007 -0.00024 -0.00031 1.29287 D67 0.25044 0.00000 -0.00006 -0.00008 -0.00014 0.25030 D68 -2.89718 -0.00000 -0.00006 -0.00027 -0.00033 -2.89751 D69 -0.01061 -0.00000 -0.00000 0.00009 0.00009 -0.01052 D70 -3.14018 -0.00000 -0.00000 0.00004 0.00004 -3.14014 D71 3.10264 -0.00000 -0.00001 -0.00002 -0.00003 3.10260 D72 -0.02693 -0.00000 -0.00001 -0.00008 -0.00009 -0.02701 D73 2.88015 -0.00000 -0.00003 -0.00070 -0.00073 2.87941 D74 -0.26207 0.00000 -0.00002 -0.00068 -0.00070 -0.26277 D75 -0.27407 -0.00000 -0.00004 -0.00064 -0.00068 -0.27474 D76 2.86690 0.00000 -0.00002 -0.00062 -0.00064 2.86626 D77 3.13004 0.00000 0.00001 0.00012 0.00014 3.13018 D78 -0.03217 0.00000 0.00001 0.00007 0.00008 -0.03208 D79 -0.01093 -0.00000 -0.00000 0.00010 0.00010 -0.01083 D80 3.11005 -0.00000 -0.00001 0.00005 0.00004 3.11009 D81 -3.13319 -0.00000 -0.00001 -0.00008 -0.00009 -3.13328 D82 0.00074 -0.00000 -0.00001 -0.00012 -0.00013 0.00061 D83 0.00779 0.00000 0.00001 -0.00006 -0.00005 0.00774 D84 -3.14146 0.00000 0.00001 -0.00010 -0.00009 -3.14155 D85 0.00615 0.00000 0.00000 -0.00007 -0.00007 0.00609 D86 3.13794 -0.00000 -0.00001 -0.00009 -0.00010 3.13784 D87 -3.11501 0.00000 0.00001 -0.00002 -0.00001 -3.11502 D88 0.01678 0.00000 -0.00000 -0.00004 -0.00004 0.01674 D89 3.14086 -0.00000 0.00000 -0.00005 -0.00005 3.14082 D90 0.00188 -0.00000 -0.00000 -0.00001 -0.00001 0.00187 D91 0.00899 0.00000 0.00001 -0.00002 -0.00002 0.00898 D92 -3.12999 0.00000 0.00001 0.00001 0.00002 -3.12997 D93 3.13923 0.00000 0.00000 0.00009 0.00009 3.13932 D94 0.00003 -0.00000 0.00000 0.00013 0.00013 0.00016 D95 -0.00498 0.00000 0.00000 0.00006 0.00006 -0.00492 D96 3.13901 0.00000 0.00000 0.00009 0.00009 3.13910 D97 0.00008 -0.00000 -0.00001 -0.00002 -0.00003 0.00005 D98 -3.13377 -0.00000 -0.00001 0.00002 0.00002 -3.13376 D99 3.13926 -0.00000 -0.00000 -0.00006 -0.00006 3.13920 D100 0.00541 -0.00000 -0.00001 -0.00001 -0.00002 0.00539 D101 3.13457 0.00000 -0.00000 -0.00013 -0.00013 3.13443 D102 -0.01706 0.00000 -0.00000 -0.00007 -0.00008 -0.01714 D103 -0.00496 -0.00000 0.00000 -0.00003 -0.00003 -0.00499 D104 3.12660 -0.00000 -0.00000 0.00003 0.00003 3.12662 D105 0.03258 -0.00000 -0.00000 0.00003 0.00003 0.03261 D106 -3.13461 -0.00000 -0.00001 0.00012 0.00011 -3.13450 D107 -3.11112 -0.00000 -0.00000 -0.00007 -0.00008 -3.11120 D108 0.00487 -0.00000 -0.00001 0.00002 0.00001 0.00488 D109 -3.13947 0.00000 0.00000 0.00010 0.00010 -3.13937 D110 -0.00048 0.00000 0.00001 0.00000 0.00001 -0.00047 D111 0.01226 0.00000 0.00001 0.00004 0.00004 0.01231 D112 -3.13193 0.00000 0.00001 -0.00006 -0.00004 -3.13197 D113 -3.13797 -0.00000 -0.00000 -0.00006 -0.00006 -3.13804 D114 -0.00493 -0.00000 -0.00001 -0.00007 -0.00007 -0.00500 D115 0.00622 -0.00000 -0.00001 0.00004 0.00003 0.00625 D116 3.13927 -0.00000 -0.00001 0.00003 0.00002 3.13928 D117 -0.00627 -0.00000 -0.00000 -0.00005 -0.00005 -0.00631 D118 3.12993 0.00000 0.00000 -0.00001 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 -0.00004 -0.00004 -3.13920 D120 -0.00297 0.00000 0.00001 0.00000 0.00001 -0.00296 D121 3.11708 0.00000 0.00000 0.00011 0.00011 3.11720 D122 0.00081 0.00000 0.00001 0.00002 0.00003 0.00084 D123 -0.01925 -0.00000 -0.00000 0.00007 0.00007 -0.01918 D124 -3.13553 0.00000 0.00001 -0.00002 -0.00001 -3.13554 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003509 0.000006 NO RMS Displacement 0.000570 0.000004 NO Predicted change in Energy=-8.014598D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904908 8.064278 6.675502 2 9 0 -1.752175 11.004019 3.035827 3 9 0 2.296277 9.258921 -0.100199 4 8 0 1.182449 8.323149 4.443602 5 7 0 1.088787 11.261625 5.002346 6 7 0 2.345255 11.047190 5.440681 7 7 0 2.230000 12.966285 4.248344 8 7 0 -0.469161 7.321038 6.504647 9 7 0 3.560960 4.032274 12.060200 10 6 0 2.985658 12.096069 4.963652 11 6 0 1.043268 12.403466 4.290803 12 6 0 0.041224 10.303065 5.229408 13 6 0 0.060800 9.131452 4.219160 14 6 0 -1.251100 8.299313 4.378272 15 6 0 -1.236150 7.070831 3.468092 16 6 0 -1.416559 7.872491 5.805590 17 6 0 -2.172724 7.351054 8.050928 18 6 0 -0.872598 7.022398 7.785782 19 6 0 2.813004 4.542700 11.337406 20 6 0 0.073859 6.393549 8.712065 21 6 0 -0.173996 6.354052 10.086961 22 6 0 0.717920 5.747260 10.949494 23 6 0 1.888181 5.170087 10.448213 24 6 0 2.149684 5.212600 9.076828 25 6 0 1.249015 5.819074 8.221214 26 6 0 0.169155 9.642280 2.794932 27 6 0 1.207182 9.217189 1.972891 28 6 0 1.289283 9.684159 0.673957 29 6 0 0.369341 10.570391 0.144869 30 6 0 -0.666823 11.007003 0.957858 31 6 0 -0.744685 10.537888 2.253285 32 1 0 4.037045 12.242603 5.145033 33 1 0 0.133662 12.770193 3.844361 34 1 0 1.064662 7.915018 5.314630 35 1 0 -2.087741 8.945074 4.109515 36 1 0 -2.732503 7.192081 8.955999 37 1 0 -1.063355 6.818556 10.490085 38 1 0 0.522885 5.722723 12.011811 39 1 0 3.055860 4.767964 8.691593 40 1 0 1.443597 5.847912 7.159341 41 1 0 1.945869 8.533095 2.358539 42 1 0 0.472228 10.911505 -0.874278 43 1 0 -1.409444 11.707006 0.604430 44 1 0 -0.911056 10.825960 5.183279 45 1 0 0.174329 9.900801 6.231295 46 1 0 -0.369775 6.454738 3.699267 47 1 0 -2.138522 6.477973 3.608575 48 1 0 -1.177520 7.372656 2.423875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818517 0.000000 3 F 8.624941 5.410174 0.000000 4 O 4.664212 4.216742 4.770996 0.000000 5 N 5.382572 3.464770 5.612915 2.992592 0.000000 6 N 6.163340 4.751223 5.822512 3.125170 1.347899 7 N 7.502536 4.602000 5.714785 4.763844 2.185578 8 N 2.552345 5.219501 7.418020 2.824880 4.495813 9 N 9.330567 12.580697 13.296336 9.059884 10.401367 10 C 7.340609 5.230310 5.845275 4.213899 2.072658 11 C 6.332727 3.368667 5.544284 4.085549 1.346168 12 C 3.972788 2.918804 5.880494 2.416600 1.437979 13 C 3.995986 2.862457 4.865230 1.400651 2.491540 14 C 2.840350 3.060828 5.793223 2.434542 3.826204 15 C 3.749556 3.990376 5.477086 2.893016 5.032099 16 C 1.734564 4.194127 7.112361 2.968661 4.290477 17 C 1.713645 6.218702 9.489615 5.021450 5.934970 18 C 2.539394 6.260114 8.788201 4.133441 5.437424 19 C 8.174924 11.467594 12.382591 8.029635 9.394140 20 C 3.976429 7.537275 9.529192 4.813741 6.204052 21 C 4.692633 8.592516 10.877441 6.129012 7.178593 22 C 6.063042 9.816365 11.701226 7.012676 8.118764 23 C 6.751548 10.110906 11.320517 6.818740 8.209953 24 C 6.280712 9.233566 10.030555 5.663731 7.370048 25 C 4.968425 7.923322 9.065055 4.532679 6.325199 26 C 5.196035 2.367250 3.612947 2.342004 2.888023 27 C 6.352403 3.616681 2.342130 2.627609 3.656683 28 C 7.498920 4.070740 1.339470 4.009237 4.611241 29 C 7.723372 3.611994 2.343734 4.918368 4.958880 30 C 6.808825 2.344344 3.599338 4.772136 4.416433 31 C 5.508294 1.358191 4.052418 3.662840 3.382714 32 H 8.245693 6.284736 6.280532 4.899270 3.110450 33 H 6.276456 2.707301 5.706617 4.608172 2.128138 34 H 4.199016 4.761244 5.713434 0.969090 3.361232 35 H 2.833346 2.346202 6.086033 3.345526 4.031611 36 H 2.447676 7.109174 10.562915 6.080123 6.840674 37 H 4.415222 8.576628 11.375263 6.623247 7.381589 38 H 6.760832 10.660032 12.741680 8.029635 8.951663 39 H 7.103595 9.695013 9.901579 5.847601 7.723182 40 H 4.904679 7.334968 8.066161 3.683780 5.838390 41 H 6.510453 4.498857 2.587470 2.230330 3.894763 42 H 8.747052 4.499494 2.580191 5.956832 5.919243 43 H 7.236283 2.554084 4.496886 5.736518 5.077518 44 H 3.718744 2.313166 6.376341 3.345736 2.054730 45 H 3.612733 3.890955 6.708389 2.588656 2.048997 46 H 4.227942 4.800743 5.422842 2.540549 5.189564 47 H 3.536913 4.578470 6.415303 3.889832 5.936451 48 H 4.640964 3.727131 4.690011 3.248413 5.187363 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789276 6.651705 0.000000 9 N 9.721369 11.942073 7.610651 0.000000 10 C 1.318264 1.356451 6.091909 10.757173 0.000000 11 C 2.203832 1.314116 5.746270 11.695262 2.078484 12 C 2.430415 3.584127 3.283171 9.918219 3.457627 13 C 3.221940 4.405930 2.963429 9.986724 4.230604 14 C 4.649012 5.823708 2.467777 10.018760 5.719104 15 C 5.703420 6.883267 3.141902 10.299001 6.731521 16 C 4.935901 6.455165 1.300132 8.868094 6.158489 17 C 6.394290 8.085446 2.300872 7.743623 7.658678 18 C 5.661538 7.580855 1.375955 6.846015 6.970846 19 C 8.791959 11.025039 6.468951 1.158621 9.884733 20 C 6.125158 8.232534 2.455158 5.380101 7.419428 21 C 7.068244 9.142771 3.722251 4.820189 8.318802 22 C 7.815657 9.965246 4.862366 3.501102 9.015560 23 C 7.734638 9.966741 5.073003 2.586756 8.902477 24 C 6.877663 9.134569 4.233199 3.505050 8.062210 25 C 6.022151 8.235815 2.855631 4.824474 7.282054 26 C 3.702590 4.172349 4.422398 11.349965 4.319388 27 C 4.082852 4.503284 5.190599 11.583497 4.516146 28 C 5.068983 4.943030 6.532489 12.913204 5.205427 29 C 5.672494 5.103025 7.190838 13.960964 5.691526 30 C 5.400920 4.801840 6.662753 13.776174 5.529291 31 C 4.468401 4.327369 5.338363 12.531447 4.867183 32 H 2.092504 2.143170 6.810011 10.745032 1.076934 33 H 3.226162 2.143895 6.093752 12.473877 3.137058 34 H 3.386194 5.292474 2.030163 8.173733 4.614608 35 H 5.083537 5.901890 3.315713 10.920477 6.033050 36 H 7.280313 8.951530 3.338933 7.695981 8.525568 37 H 7.415959 9.359492 4.060698 5.622536 8.648012 38 H 8.651632 10.754295 5.819589 3.477048 9.816382 39 H 7.106480 9.361462 4.871005 3.484807 8.222141 40 H 5.549709 7.730690 2.501472 5.638988 6.799888 41 H 3.997472 4.827553 4.948905 10.816105 4.534595 42 H 6.588273 5.792507 8.259915 14.972134 6.465442 43 H 6.158121 5.301835 7.411708 14.657459 6.202508 44 H 3.273952 3.914247 3.771705 10.651063 4.104363 45 H 2.579185 4.189877 2.672822 8.937841 3.785457 46 H 5.611998 7.032820 2.937773 9.551136 6.684476 47 H 6.658724 7.848024 3.447428 10.483106 7.723759 48 H 5.917201 6.799159 4.142118 11.245893 6.789193 11 12 13 14 15 11 C 0.000000 12 C 2.509334 0.000000 13 C 3.417082 1.547146 0.000000 14 C 4.702749 2.531710 1.561684 0.000000 15 C 5.857439 3.896313 2.548008 1.528993 0.000000 16 C 5.373552 2.892198 2.506858 1.498930 2.477722 17 C 7.071634 4.645095 4.779215 3.903458 4.685946 18 C 6.696365 4.258273 4.247368 3.658537 4.333240 19 C 10.704122 8.841505 8.905094 8.891492 9.203978 20 C 7.523724 5.235865 5.261415 4.916220 5.447393 21 C 8.465966 6.263931 6.496166 6.126444 6.741763 22 C 9.420674 7.343886 7.561876 7.319220 7.844847 23 C 9.536737 7.549479 7.604791 7.516071 7.880125 24 C 8.708545 6.720200 6.581625 6.570355 6.809906 25 C 7.671029 5.524114 5.329179 5.212520 5.507733 26 C 3.259732 2.525803 1.516941 2.515483 3.006722 27 C 3.943595 3.625395 2.523343 3.559705 3.579434 28 C 4.531747 4.763700 3.792508 4.700351 4.584156 29 C 4.582915 5.102123 4.331926 5.070042 5.086092 30 C 3.997880 4.386685 3.831868 4.401386 4.703068 31 C 3.290689 3.087087 2.547848 3.127818 3.706450 32 H 3.117416 4.442467 5.132935 6.640929 7.574031 33 H 1.077581 2.830834 3.658718 4.710775 5.873729 34 H 4.603786 2.599511 1.920288 2.527292 3.068565 35 H 4.668679 2.762389 2.159396 1.090507 2.156250 36 H 7.948524 5.590998 5.831068 4.937216 5.689543 37 H 8.605822 6.405983 6.777737 6.291434 7.028648 38 H 10.223360 8.198324 8.518121 8.249652 8.826480 39 H 9.039821 7.191112 6.929147 7.044506 7.142095 40 H 7.166872 5.053680 4.619354 4.583132 4.722488 41 H 4.419061 3.873288 2.715405 3.788745 3.673495 42 H 5.406486 6.149061 5.411189 6.114139 6.043633 43 H 4.482209 5.046376 4.675614 5.087173 5.452037 44 H 2.665412 1.087375 2.178391 2.673502 4.141080 45 H 3.283884 1.087801 2.157192 2.833780 4.199224 46 H 6.142798 4.161715 2.760522 2.154121 1.087942 47 H 6.760228 4.691452 3.500112 2.167309 1.088803 48 H 5.807441 4.235995 2.801758 2.164203 1.088543 16 17 18 19 20 16 C 0.000000 17 C 2.425948 0.000000 18 C 2.222546 1.366984 0.000000 19 C 7.718659 6.598884 5.687407 0.000000 20 C 3.585556 2.530031 1.466026 4.221489 0.000000 21 C 4.709538 3.022310 2.496028 3.710361 1.397616 22 C 5.960902 4.396552 3.763616 2.447614 2.416318 23 C 6.306999 5.195627 4.259284 1.428137 2.793355 24 C 5.522147 4.930382 3.751847 2.449280 2.415935 25 C 4.142106 3.752900 2.477667 3.712929 1.397121 26 C 3.835454 6.193514 5.732156 10.294150 6.750986 27 C 4.835474 7.200608 6.552273 10.588845 7.394175 28 C 6.077614 8.476354 7.895363 11.935890 8.770209 29 C 6.520113 8.906851 8.515527 12.945170 9.535731 30 C 5.821321 8.120674 7.908221 12.713435 9.053193 31 C 4.491617 6.768151 6.556184 11.450794 7.717603 32 H 7.019688 8.422156 7.637322 9.956520 7.914670 33 H 5.498827 7.237520 7.041626 11.446233 8.022451 34 H 2.529685 4.276219 3.264404 7.120608 3.852158 35 H 2.116032 4.252394 4.322984 9.779601 5.689136 36 H 3.481342 1.076001 2.203962 6.591128 2.927939 37 H 4.814563 2.731985 2.718675 4.574236 2.152961 38 H 6.848366 5.060273 4.636362 2.663066 3.397051 39 H 6.161950 5.866932 4.619063 2.666468 3.396361 40 H 3.756601 4.016483 2.671442 4.586402 2.141227 41 H 4.860502 7.124838 6.299279 9.863834 6.960558 42 H 7.577847 9.966538 9.588031 13.970187 10.605121 43 H 6.461859 8.660672 8.591017 13.577670 9.806466 44 H 3.060357 4.678695 4.608859 9.550982 5.750536 45 H 2.612699 3.914196 3.434776 7.857749 4.297108 46 H 2.746339 4.794889 4.156281 8.492770 5.032763 47 H 2.700516 4.527465 4.398639 9.380710 5.563036 48 H 3.426802 5.714423 5.381980 10.167791 6.485826 21 22 23 24 25 21 C 0.000000 22 C 1.381186 0.000000 23 C 2.405172 1.397827 0.000000 24 C 2.778987 2.417165 1.396742 0.000000 25 C 2.406693 2.780419 2.406084 1.382422 0.000000 26 C 8.006490 9.053685 9.029301 7.937682 6.725143 27 C 8.714547 9.636347 9.416681 8.209200 7.112698 28 C 10.091355 11.018725 10.782932 9.557373 8.479481 29 C 10.812858 11.837399 11.731541 10.566714 9.411492 30 C 10.258330 11.376080 11.430856 10.364627 9.129150 31 C 8.899249 10.035606 10.144068 9.126708 7.865000 32 H 8.765304 9.321902 9.097353 8.272974 7.648381 33 H 8.957208 10.007291 10.220118 9.410647 8.289687 34 H 5.171656 6.047404 5.879329 4.757570 3.588202 35 H 6.790116 8.055003 8.380786 7.520727 6.149137 36 H 2.920159 4.238745 5.259837 5.269601 4.275225 37 H 1.081311 2.128773 3.380942 3.860053 3.390250 38 H 2.142258 1.080351 2.148088 3.394235 3.860722 39 H 3.859364 3.394569 2.147299 1.080399 2.142609 40 H 3.382860 3.860311 3.387297 2.139846 1.079939 41 H 8.304851 9.114452 8.761049 7.496842 6.497882 42 H 11.888513 12.904704 12.773708 11.589473 10.452953 43 H 10.958961 12.127020 12.268077 11.252833 9.987520 44 H 6.677373 7.854680 8.218525 7.485831 6.242104 45 H 5.250420 6.309422 6.565009 5.829093 4.666393 46 H 6.391486 7.365419 7.231664 6.067021 4.844849 47 H 6.770835 7.910898 8.043977 7.063404 5.760729 48 H 7.795351 8.883738 8.867911 7.745833 6.473858 26 27 28 29 30 26 C 0.000000 27 C 1.390666 0.000000 28 C 2.398953 1.382763 0.000000 29 C 2.815012 2.423798 1.382618 0.000000 30 C 2.436425 2.783096 2.378417 1.387522 0.000000 31 C 1.389460 2.373321 2.712962 2.384854 1.379950 32 H 5.219696 5.217637 5.838351 6.422614 6.417594 33 H 3.299455 4.156763 4.572803 4.310558 3.475847 34 H 3.183433 3.589315 4.971536 5.853282 5.616037 35 H 2.703296 3.936461 4.873767 4.939365 4.025357 36 H 7.237531 8.269581 9.538210 9.933299 9.098952 37 H 8.289022 9.135172 10.492996 11.097404 10.419389 38 H 10.021922 10.651735 12.034421 12.819819 12.309708 39 H 8.176958 8.267657 9.569339 10.673894 10.611062 40 H 5.921950 6.189279 7.536631 8.524004 8.338374 41 H 2.139495 1.078131 2.143332 3.396520 3.861125 42 H 3.894340 3.393705 2.137987 1.079632 2.159463 43 H 3.399024 3.862461 3.373407 2.160363 1.080001 44 H 2.876136 4.169132 5.145793 5.204835 4.236344 45 H 3.446078 4.434875 5.672219 6.126252 5.453472 46 H 3.356887 3.619157 4.725901 5.488045 5.322281 47 H 4.000029 4.623040 5.535473 5.918997 5.450166 48 H 2.665035 3.048358 3.806623 4.220445 3.952023 31 32 33 34 35 31 C 0.000000 32 H 5.842362 0.000000 33 H 2.878576 4.148071 0.000000 34 H 4.418712 5.252792 5.157633 0.000000 35 H 2.790420 7.032709 4.431307 3.528592 0.000000 36 H 7.750627 9.265960 8.090679 5.310430 5.193949 37 H 9.043221 9.165367 9.001138 5.702282 6.803170 38 H 10.955427 10.100040 10.794701 7.067667 8.924416 39 H 9.443938 8.331329 9.801559 5.027195 8.056073 40 H 7.131187 7.188567 7.786077 2.796332 5.600374 41 H 3.356986 5.089009 4.841979 3.145953 4.416520 42 H 3.376703 7.121224 5.082804 6.901630 5.937886 43 H 2.127784 7.111131 3.742819 6.533480 4.513754 44 H 2.948818 5.147042 2.581508 3.520554 2.464810 45 H 4.132194 4.645920 3.732629 2.361420 3.245355 46 H 4.347819 7.416852 6.337150 2.607571 3.053110 47 H 4.501389 8.586576 6.694061 3.903346 2.517956 48 H 3.199240 7.636280 5.733270 3.698379 2.478383 36 37 38 39 40 36 H 0.000000 37 H 2.297607 0.000000 38 H 4.700484 2.456147 0.000000 39 H 6.281035 4.940388 4.283851 0.000000 40 H 4.740736 4.280282 4.940633 2.472545 0.000000 41 H 8.198290 8.838388 10.154247 7.450897 5.523602 42 H 10.988119 12.176165 13.891628 11.658650 9.545814 43 H 9.585601 11.033716 13.025893 11.553850 9.243142 44 H 5.545824 6.651667 8.644540 8.046366 5.850656 45 H 4.817764 5.400869 7.140882 6.379835 4.347208 46 H 5.810283 6.835834 8.392323 6.285181 3.953311 47 H 5.427495 6.973318 8.846913 7.466111 5.082961 48 H 6.717085 8.086026 9.876345 7.999389 5.623143 41 42 43 44 45 41 H 0.000000 42 H 4.275460 0.000000 43 H 4.940520 2.521922 0.000000 44 H 4.625841 6.214080 4.689402 0.000000 45 H 4.472942 7.183275 6.118197 1.769836 0.000000 46 H 3.388116 6.441200 6.184274 4.647887 4.310750 47 H 4.740081 6.824089 6.074473 4.784491 4.893230 48 H 3.332634 5.111060 4.706459 4.428388 4.766075 46 47 48 46 H 0.000000 47 H 1.771223 0.000000 48 H 1.766820 1.768473 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395031 0.0704330 0.0655767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.2902923851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2504905755 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000611 0.000124 -0.000184 Rot= 1.000000 -0.000005 0.000008 -0.000014 Ang= -0.00 deg. B after Tr= 0.000563 0.000143 -0.000206 Rot= 1.000000 -0.000006 0.000008 -0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872177 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004707 0.000018519 0.000003014 2 9 0.000006701 0.000003940 -0.000001104 3 9 -0.000002710 0.000008184 0.000006591 4 8 -0.000004562 0.000017385 -0.000015727 5 7 0.000001495 -0.000016606 -0.000004327 6 7 0.000015623 0.000012553 -0.000002263 7 7 0.000003255 -0.000005787 -0.000008741 8 7 -0.000007039 0.000015218 0.000011105 9 7 0.000010572 -0.000018638 0.000023197 10 6 -0.000010426 -0.000013430 0.000013008 11 6 -0.000015152 0.000020292 0.000005682 12 6 0.000007586 -0.000010369 0.000005913 13 6 0.000003724 0.000004008 0.000000624 14 6 -0.000009431 -0.000003090 0.000004839 15 6 0.000003164 0.000002539 -0.000011073 16 6 0.000012424 -0.000031396 0.000004013 17 6 0.000007607 -0.000019328 0.000008388 18 6 0.000003743 0.000008221 -0.000028596 19 6 -0.000005387 0.000022163 -0.000026066 20 6 0.000007430 -0.000009118 0.000006671 21 6 0.000000990 0.000001247 -0.000006217 22 6 -0.000011172 0.000002086 0.000001141 23 6 -0.000002232 -0.000004147 0.000002639 24 6 -0.000004982 -0.000000343 -0.000009267 25 6 -0.000009845 0.000004108 0.000000399 26 6 0.000006999 -0.000010683 0.000003379 27 6 0.000005932 -0.000001193 -0.000002041 28 6 -0.000003064 -0.000002267 -0.000003806 29 6 0.000005375 0.000003154 0.000002892 30 6 -0.000001860 0.000005855 -0.000009388 31 6 -0.000015248 0.000006078 0.000003253 32 1 -0.000006751 0.000002883 0.000002309 33 1 -0.000000795 -0.000000933 -0.000003070 34 1 -0.000002207 -0.000014184 0.000022714 35 1 0.000009605 -0.000004192 -0.000008649 36 1 -0.000003189 -0.000001902 -0.000005600 37 1 0.000001555 -0.000000095 -0.000000807 38 1 -0.000001806 -0.000003035 0.000001602 39 1 -0.000000563 0.000003411 0.000003759 40 1 0.000000044 0.000003907 0.000009803 41 1 0.000003598 -0.000001057 0.000002311 42 1 0.000001315 0.000001845 -0.000000023 43 1 0.000007140 -0.000005810 0.000000827 44 1 -0.000000591 0.000000083 -0.000004470 45 1 -0.000007793 0.000004358 0.000000932 46 1 0.000000564 0.000004212 0.000002307 47 1 0.000005667 0.000002426 -0.000001720 48 1 -0.000000594 -0.000001073 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031396 RMS 0.000008933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029936 RMS 0.000005575 Search for a local minimum. Step number 241 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 DE= 2.79D-08 DEPred=-8.01D-10 R=-3.48D+01 Trust test=-3.48D+01 RLast= 2.05D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00009 0.00146 0.00217 0.00350 Eigenvalues --- 0.00479 0.00650 0.00770 0.01122 0.01218 Eigenvalues --- 0.01361 0.01535 0.01621 0.01669 0.01785 Eigenvalues --- 0.01949 0.01967 0.02024 0.02101 0.02133 Eigenvalues --- 0.02149 0.02162 0.02176 0.02187 0.02248 Eigenvalues --- 0.02280 0.02343 0.02376 0.02421 0.02611 Eigenvalues --- 0.02832 0.02906 0.03496 0.03971 0.04075 Eigenvalues --- 0.04370 0.04694 0.04838 0.05099 0.05297 Eigenvalues --- 0.05343 0.05473 0.05579 0.05879 0.06393 Eigenvalues --- 0.07073 0.07844 0.08084 0.08370 0.10772 Eigenvalues --- 0.11554 0.12460 0.12574 0.12714 0.13263 Eigenvalues --- 0.13712 0.14122 0.14375 0.14702 0.14911 Eigenvalues --- 0.15047 0.15310 0.15653 0.15870 0.16125 Eigenvalues --- 0.16541 0.17041 0.17788 0.18238 0.18886 Eigenvalues --- 0.19440 0.20361 0.20749 0.21270 0.21748 Eigenvalues --- 0.21923 0.22278 0.22399 0.23211 0.23419 Eigenvalues --- 0.23847 0.24581 0.25118 0.25332 0.25958 Eigenvalues --- 0.26591 0.28335 0.28694 0.28967 0.29939 Eigenvalues --- 0.31095 0.32888 0.33539 0.34388 0.35243 Eigenvalues --- 0.35556 0.36762 0.37247 0.38222 0.38856 Eigenvalues --- 0.39353 0.41143 0.41440 0.42115 0.42706 Eigenvalues --- 0.42978 0.44130 0.44371 0.44938 0.45993 Eigenvalues --- 0.46342 0.47270 0.47612 0.47782 0.48235 Eigenvalues --- 0.48865 0.49204 0.49276 0.49692 0.50693 Eigenvalues --- 0.51193 0.51986 0.52773 0.53237 0.54867 Eigenvalues --- 0.55552 0.57899 0.58895 0.59941 0.60933 Eigenvalues --- 0.61426 0.63056 0.63493 0.64129 0.66607 Eigenvalues --- 0.70492 0.74192 1.31024 Eigenvalue 1 is 2.88D-10 Eigenvector: D73 D75 D74 D76 D67 1 -0.43326 -0.42849 -0.41533 -0.41056 -0.11574 D59 D27 D58 D62 D57 1 -0.11137 -0.10681 -0.10633 -0.10508 -0.10503 Eigenvalue 2 is 9.10D-05 Eigenvector: D15 D16 D14 D18 D74 1 0.26581 0.24339 0.24082 0.21405 0.19334 D19 D17 D62 D73 D60 1 0.19164 0.18906 -0.17042 0.16811 -0.16132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.76854616D-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=T Rises=F RFO-DIIS coefs: 0.09401 -0.43393 1.33992 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049974 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00001 0.00003 0.00001 0.00003 3.27789 R2 3.23832 0.00000 0.00003 -0.00001 0.00002 3.23834 R3 2.56661 -0.00000 -0.00001 -0.00000 -0.00001 2.56660 R4 2.53123 -0.00001 -0.00002 0.00000 -0.00001 2.53122 R5 2.64685 -0.00001 -0.00002 -0.00000 -0.00002 2.64683 R6 1.83131 0.00003 0.00005 0.00001 0.00005 1.83137 R7 2.54716 0.00000 0.00001 -0.00000 0.00001 2.54717 R8 2.54389 0.00001 0.00003 0.00000 0.00003 2.54392 R9 2.71739 -0.00001 -0.00001 -0.00001 -0.00001 2.71737 R10 2.49116 -0.00002 -0.00003 -0.00001 -0.00004 2.49112 R11 2.56332 0.00000 0.00001 0.00001 0.00001 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45689 -0.00001 -0.00002 -0.00000 -0.00002 2.45687 R14 2.60018 -0.00002 -0.00004 -0.00000 -0.00005 2.60013 R15 2.18948 0.00003 0.00002 0.00000 0.00003 2.18950 R16 2.03511 -0.00000 -0.00001 -0.00000 -0.00001 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92368 -0.00001 -0.00002 -0.00000 -0.00003 2.92366 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05565 -0.00000 -0.00001 0.00000 -0.00000 2.05564 R21 2.95115 -0.00001 -0.00001 0.00001 -0.00000 2.95115 R22 2.86660 0.00000 0.00001 -0.00001 0.00001 2.86661 R23 2.88938 -0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83257 0.00000 0.00001 0.00001 0.00002 2.83259 R25 2.06076 -0.00001 -0.00002 -0.00001 -0.00002 2.06074 R26 2.05591 -0.00000 -0.00001 0.00000 -0.00000 2.05591 R27 2.05754 -0.00000 -0.00001 -0.00001 -0.00002 2.05752 R28 2.05705 -0.00000 -0.00001 -0.00000 -0.00001 2.05704 R29 2.58323 -0.00001 -0.00001 -0.00000 -0.00001 2.58322 R30 2.03335 -0.00000 -0.00001 -0.00001 -0.00001 2.03333 R31 2.77039 -0.00000 0.00001 0.00001 0.00002 2.77041 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00001 -0.00001 -0.00001 2.64110 R34 2.64018 -0.00002 -0.00004 -0.00000 -0.00004 2.64014 R35 2.61006 -0.00000 -0.00001 -0.00000 -0.00001 2.61005 R36 2.04338 -0.00000 -0.00001 -0.00001 -0.00001 2.04337 R37 2.64151 0.00001 0.00002 0.00000 0.00002 2.64153 R38 2.04157 0.00000 0.00001 -0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61240 -0.00001 -0.00001 0.00000 -0.00001 2.61239 R41 2.04166 -0.00000 -0.00001 -0.00000 -0.00001 2.04165 R42 2.04079 -0.00001 -0.00003 -0.00000 -0.00003 2.04076 R43 2.62798 0.00000 0.00000 0.00001 0.00001 2.62798 R44 2.62570 0.00001 0.00003 0.00001 0.00004 2.62574 R45 2.61304 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03737 0.00000 0.00001 0.00000 0.00001 2.03738 R47 2.61277 -0.00000 -0.00001 -0.00001 -0.00001 2.61276 R48 2.62204 -0.00000 -0.00001 -0.00000 -0.00001 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60773 0.00000 0.00001 0.00001 0.00002 2.60774 R51 2.04091 -0.00001 -0.00002 -0.00000 -0.00002 2.04088 A1 1.56069 -0.00001 -0.00002 0.00000 -0.00001 1.56068 A2 1.86475 0.00000 -0.00000 0.00000 0.00000 1.86475 A3 1.91596 0.00000 0.00000 -0.00000 0.00000 1.91596 A4 2.11962 0.00001 0.00004 0.00000 0.00005 2.11966 A5 2.24497 -0.00001 -0.00005 -0.00000 -0.00005 2.24492 A6 1.78092 -0.00000 -0.00000 0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95954 0.00000 0.00002 -0.00001 0.00001 1.95956 A9 2.01600 0.00001 0.00002 -0.00000 0.00002 2.01601 A10 2.11950 -0.00000 0.00001 0.00001 0.00001 2.11952 A11 2.14766 -0.00000 -0.00002 -0.00001 -0.00003 2.14763 A12 1.92818 -0.00001 -0.00001 -0.00000 -0.00002 1.92816 A13 2.13672 0.00000 0.00002 0.00000 0.00002 2.13674 A14 2.21824 0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97412 -0.00002 -0.00007 0.00001 -0.00006 1.97406 A16 1.88676 0.00000 -0.00004 -0.00001 -0.00005 1.88671 A17 1.87842 0.00001 0.00008 0.00000 0.00008 1.87850 A18 1.92574 0.00000 -0.00003 -0.00001 -0.00004 1.92570 A19 1.89634 0.00001 0.00009 0.00001 0.00010 1.89643 A20 1.90081 -0.00000 -0.00001 -0.00001 -0.00003 1.90079 A21 1.92039 0.00000 -0.00001 -0.00000 -0.00001 1.92038 A22 1.92719 -0.00001 0.00001 0.00001 0.00001 1.92720 A23 1.86250 0.00001 0.00001 -0.00001 0.00000 1.86250 A24 1.90324 0.00001 0.00003 0.00001 0.00004 1.90328 A25 1.93795 -0.00001 -0.00003 -0.00001 -0.00004 1.93791 A26 1.91251 0.00000 -0.00001 0.00000 -0.00001 1.91250 A27 1.93827 -0.00000 -0.00004 0.00000 -0.00004 1.93823 A28 1.91928 -0.00001 -0.00001 0.00000 -0.00001 1.91927 A29 1.87953 0.00000 -0.00003 -0.00000 -0.00003 1.87950 A30 1.91679 0.00001 0.00005 -0.00000 0.00004 1.91684 A31 1.91407 -0.00000 -0.00004 0.00000 -0.00004 1.91404 A32 1.89506 0.00000 0.00007 0.00000 0.00007 1.89513 A33 1.91377 -0.00001 -0.00004 -0.00001 -0.00004 1.91373 A34 1.93112 -0.00000 -0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00001 -0.00000 0.00001 1.92708 A36 1.90099 0.00000 0.00001 -0.00000 0.00001 1.90099 A37 1.89438 0.00000 0.00003 0.00000 0.00003 1.89441 A38 1.89588 -0.00000 -0.00001 0.00001 -0.00000 1.89588 A39 1.98504 0.00000 -0.00001 -0.00000 -0.00001 1.98504 A40 2.14217 0.00000 -0.00000 -0.00001 -0.00001 2.14216 A41 2.15596 -0.00001 0.00001 0.00001 0.00002 2.15598 A42 1.92917 -0.00000 -0.00000 -0.00000 -0.00001 1.92916 A43 2.11103 -0.00000 -0.00005 -0.00001 -0.00005 2.11098 A44 2.24264 0.00000 0.00005 0.00001 0.00006 2.24270 A45 1.99027 0.00001 0.00001 0.00001 0.00001 1.99028 A46 2.08530 0.00000 0.00003 0.00000 0.00003 2.08532 A47 2.20756 -0.00001 -0.00003 -0.00001 -0.00004 2.20752 A48 2.11670 0.00001 0.00003 -0.00000 0.00003 2.11673 A49 2.09142 -0.00001 -0.00003 -0.00000 -0.00003 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07507 A51 2.10858 -0.00000 0.00001 0.00000 0.00001 2.10858 A52 2.09494 0.00000 0.00002 -0.00000 0.00002 2.09496 A53 2.07949 -0.00000 -0.00002 0.00000 -0.00002 2.07947 A54 2.09218 -0.00000 -0.00001 0.00000 -0.00001 2.09217 A55 2.10303 0.00000 0.00002 -0.00000 0.00002 2.10305 A56 2.08793 0.00000 -0.00001 -0.00000 -0.00001 2.08792 A57 2.09469 0.00000 0.00001 0.00000 0.00001 2.09470 A58 2.09838 -0.00000 -0.00000 0.00001 0.00000 2.09839 A59 2.09010 -0.00000 -0.00001 -0.00001 -0.00001 2.09009 A60 2.09331 -0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08817 -0.00000 -0.00001 0.00001 -0.00001 2.08816 A62 2.10170 0.00000 0.00002 -0.00001 0.00001 2.10171 A63 2.10708 0.00000 0.00001 -0.00000 0.00001 2.10709 A64 2.07833 -0.00000 0.00000 0.00001 0.00001 2.07834 A65 2.09774 -0.00000 -0.00001 -0.00000 -0.00001 2.09773 A66 2.10060 0.00001 -0.00000 -0.00000 -0.00001 2.10060 A67 2.13658 -0.00001 -0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 0.00001 0.00000 0.00001 2.04601 A69 2.09021 -0.00000 -0.00001 -0.00000 -0.00002 2.09019 A70 2.08740 0.00000 -0.00000 0.00000 0.00000 2.08740 A71 2.10553 0.00000 0.00001 -0.00000 0.00001 2.10555 A72 2.07184 -0.00000 -0.00000 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3.08670 -0.00000 -0.00033 0.00006 -0.00027 3.08642 D61 -1.09928 -0.00000 -0.00035 0.00005 -0.00029 -1.09957 D62 1.00020 -0.00000 -0.00035 0.00006 -0.00029 0.99991 D63 2.30267 -0.00000 0.00005 0.00004 0.00008 2.30275 D64 -0.84514 0.00001 0.00021 0.00006 0.00027 -0.84487 D65 -1.84250 -0.00001 0.00002 0.00004 0.00005 -1.84245 D66 1.29287 0.00000 0.00019 0.00006 0.00024 1.29312 D67 0.25030 -0.00000 0.00005 0.00004 0.00008 0.25038 D68 -2.89751 0.00000 0.00021 0.00006 0.00027 -2.89724 D69 -0.01052 -0.00001 -0.00009 0.00001 -0.00007 -0.01060 D70 -3.14014 -0.00000 -0.00004 0.00001 -0.00003 -3.14017 D71 3.10260 -0.00000 0.00002 0.00001 0.00003 3.10263 D72 -0.02701 0.00000 0.00007 0.00001 0.00007 -0.02694 D73 2.87941 0.00000 0.00062 0.00000 0.00062 2.88003 D74 -0.26277 0.00000 0.00061 -0.00002 0.00059 -0.26218 D75 -0.27474 0.00000 0.00057 0.00001 0.00058 -0.27417 D76 2.86626 0.00000 0.00056 -0.00001 0.00055 2.86681 D77 3.13018 -0.00000 -0.00011 -0.00003 -0.00014 3.13004 D78 -0.03208 -0.00000 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0.00003 0.00009 -0.00491 D115 0.00625 -0.00000 -0.00004 0.00000 -0.00003 0.00621 D116 3.13928 -0.00000 -0.00003 0.00002 -0.00001 3.13927 D117 -0.00631 0.00000 0.00004 0.00001 0.00005 -0.00626 D118 3.12993 -0.00000 0.00001 -0.00001 -0.00000 3.12993 D119 -3.13920 0.00000 0.00004 -0.00000 0.00003 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00003 -0.00002 -0.00298 D121 3.11720 -0.00001 -0.00010 -0.00003 -0.00013 3.11707 D122 0.00084 -0.00000 -0.00001 -0.00003 -0.00004 0.00080 D123 -0.01918 -0.00000 -0.00007 -0.00001 -0.00008 -0.01926 D124 -3.13554 0.00000 0.00002 -0.00000 0.00002 -3.13552 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003060 0.000006 NO RMS Displacement 0.000500 0.000004 NO Predicted change in Energy=-2.821485D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904983 8.064273 6.675730 2 9 0 -1.752168 11.004134 3.035755 3 9 0 2.296442 9.258859 -0.099945 4 8 0 1.182287 8.323173 4.443791 5 7 0 1.088828 11.261600 5.002130 6 7 0 2.345294 11.047131 5.440463 7 7 0 2.230187 12.965984 4.247722 8 7 0 -0.469159 7.321288 6.504828 9 7 0 3.560761 4.031732 12.060145 10 6 0 2.985768 12.095837 4.963207 11 6 0 1.043380 12.403340 4.290389 12 6 0 0.041154 10.303207 5.229345 13 6 0 0.060668 9.131473 4.219258 14 6 0 -1.251263 8.299395 4.378424 15 6 0 -1.236389 7.070975 3.468158 16 6 0 -1.416645 7.872537 5.805752 17 6 0 -2.172736 7.350945 8.051081 18 6 0 -0.872563 7.022504 7.785913 19 6 0 2.813055 4.542473 11.337293 20 6 0 0.073934 6.393675 8.712185 21 6 0 -0.174275 6.353385 10.086987 22 6 0 0.717620 5.746474 10.949451 23 6 0 1.888272 5.170048 10.448191 24 6 0 2.150160 5.213453 9.076906 25 6 0 1.249472 5.820000 8.221372 26 6 0 0.169051 9.642169 2.794982 27 6 0 1.207118 9.217021 1.973016 28 6 0 1.289355 9.684042 0.674106 29 6 0 0.369535 10.570354 0.144962 30 6 0 -0.666695 11.006985 0.957851 31 6 0 -0.744708 10.537858 2.253274 32 1 0 4.037166 12.242327 5.144521 33 1 0 0.133817 12.770053 3.843853 34 1 0 1.064401 7.914991 5.314814 35 1 0 -2.087852 8.945205 4.109671 36 1 0 -2.732535 7.191873 8.956113 37 1 0 -1.063920 6.817314 10.490121 38 1 0 0.522275 5.721238 12.011695 39 1 0 3.056659 4.769465 8.691701 40 1 0 1.444371 5.849532 7.159592 41 1 0 1.945749 8.532892 2.358722 42 1 0 0.472540 10.911508 -0.874159 43 1 0 -1.409217 11.707046 0.604368 44 1 0 -0.911046 10.826232 5.182988 45 1 0 0.174053 9.901148 6.231339 46 1 0 -0.369903 6.454973 3.699152 47 1 0 -2.138662 6.478024 3.608796 48 1 0 -1.178010 7.372865 2.423952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818837 0.000000 3 F 8.625058 5.410161 0.000000 4 O 4.664157 4.216769 4.770994 0.000000 5 N 5.382784 3.464704 5.612528 2.992462 0.000000 6 N 6.163500 4.751175 5.822064 3.125042 1.347902 7 N 7.502797 4.601833 5.713963 4.763636 2.185579 8 N 2.552346 5.219572 7.417935 2.824699 4.495718 9 N 9.330549 12.580986 13.296208 9.059937 10.401779 10 C 7.340790 5.230193 5.844581 4.213707 2.072643 11 C 6.333003 3.368527 5.543731 4.085411 1.346183 12 C 3.972981 2.918757 5.880334 2.416571 1.437972 13 C 3.996030 2.862501 4.865227 1.400640 2.491474 14 C 2.840368 3.060928 5.793321 2.434544 3.826185 15 C 3.749582 3.990331 5.477142 2.893070 5.032002 16 C 1.734582 4.194325 7.112395 2.968578 4.290565 17 C 1.713655 6.219016 9.489621 5.021349 5.935244 18 C 2.539393 6.260278 8.788096 4.133271 5.437503 19 C 8.174913 11.467775 12.382310 8.029537 9.394356 20 C 3.976430 7.537429 9.529032 4.813585 6.204128 21 C 4.692609 8.592967 10.877491 6.129110 7.179260 22 C 6.063013 9.816793 11.701225 7.012767 8.119423 23 C 6.751540 10.111062 11.320254 6.818610 8.210098 24 C 6.280708 9.233399 10.030021 5.663294 7.369553 25 C 4.968427 7.923113 9.064558 4.532164 6.324582 26 C 5.196119 2.367277 3.612938 2.342001 2.887914 27 C 6.352458 3.616706 2.342124 2.627604 3.656477 28 C 7.499041 4.070736 1.339462 4.009233 4.610932 29 C 7.723589 3.611989 2.343709 4.918365 4.958556 30 C 6.809084 2.344342 3.599314 4.772143 4.416207 31 C 5.508496 1.358184 4.052416 3.662854 3.382583 32 H 8.245858 6.284617 6.279780 4.899094 3.110434 33 H 6.276798 2.707107 5.706048 4.608031 2.128164 34 H 4.198855 4.761300 5.713451 0.969119 3.361273 35 H 2.833443 2.346309 6.086155 3.345500 4.031558 36 H 2.447645 7.109508 10.562918 6.080027 6.841014 37 H 4.415201 8.577337 11.375529 6.623531 7.382685 38 H 6.760802 10.660656 12.741831 8.029873 8.952687 39 H 7.103595 9.694619 9.900789 5.846952 7.722248 40 H 4.904700 7.334427 8.065384 3.682821 5.837083 41 H 6.510435 4.498888 2.587481 2.230329 3.894581 42 H 8.747299 4.499481 2.580169 5.956829 5.918881 43 H 7.236612 2.554084 4.496841 5.736519 5.077299 44 H 3.719205 2.312952 6.376051 3.345708 2.054689 45 H 3.612763 3.890844 6.708370 2.588797 2.049048 46 H 4.228060 4.800585 5.422574 2.540463 5.189346 47 H 3.536879 4.578584 6.415446 3.889794 5.936386 48 H 4.640915 3.726939 4.690293 3.248667 5.187274 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789146 6.651585 0.000000 9 N 9.721798 11.942581 7.610714 0.000000 10 C 1.318244 1.356458 6.091752 10.757645 0.000000 11 C 2.203849 1.314115 5.746196 11.695731 2.078488 12 C 2.430443 3.584108 3.283157 9.918611 3.457615 13 C 3.221894 4.405803 2.963329 9.986867 4.230499 14 C 4.649000 5.823627 2.467787 10.018850 5.719036 15 C 5.703354 6.883022 3.142079 10.299120 6.731346 16 C 4.935956 6.455234 1.300120 8.868133 6.158521 17 C 6.394506 8.085786 2.300859 7.743562 7.658925 18 C 5.661569 7.580951 1.375931 6.846031 6.970875 19 C 8.792154 11.025302 6.468961 1.158635 9.884944 20 C 6.125185 8.232624 2.455166 5.380109 7.419452 21 C 7.068922 9.143572 3.722318 4.820157 8.319540 22 C 7.816344 9.966060 4.862422 3.501062 9.016320 23 C 7.734747 9.966913 5.073009 2.586769 8.902590 24 C 6.877034 9.133957 4.233130 3.505135 8.061513 25 C 6.021393 8.235095 2.855535 4.824534 7.281243 26 C 3.702502 4.172107 4.422303 11.350063 4.319210 27 C 4.082638 4.502853 5.190475 11.583480 4.515797 28 C 5.068646 4.942372 6.532404 12.913162 5.204898 29 C 5.672148 5.102324 7.190809 13.960984 5.690980 30 C 5.400694 4.801339 6.662757 13.776300 5.528920 31 C 4.468293 4.327080 5.338348 12.531618 4.866979 32 H 2.092488 2.143153 6.809848 10.745542 1.076928 33 H 3.226183 2.143890 6.093719 12.474359 3.137060 34 H 3.386262 5.292473 2.029883 8.173800 4.614624 35 H 5.083491 5.901794 3.315728 10.920580 6.032961 36 H 7.280601 8.951978 3.338925 7.695913 8.525911 37 H 7.417083 9.360813 4.060823 5.622465 8.649252 38 H 8.652724 10.755585 5.819681 3.476948 9.817612 39 H 7.105327 9.360285 4.870894 3.484937 8.220853 40 H 5.548162 7.729191 2.501276 5.639053 6.798261 41 H 3.997269 4.827166 4.948733 10.816021 4.534265 42 H 6.587872 5.791706 8.259899 14.972129 6.464812 43 H 6.157894 5.301341 7.411748 14.657624 6.202139 44 H 3.273963 3.914154 3.771891 10.651646 4.104309 45 H 2.579350 4.189946 2.672862 8.938389 3.785573 46 H 5.611806 7.032401 2.938056 9.551357 6.684139 47 H 6.658649 7.847847 3.447512 10.482989 7.723603 48 H 5.917199 6.798891 4.142304 11.246125 6.789060 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417001 1.547132 0.000000 14 C 4.702712 2.531733 1.561682 0.000000 15 C 5.857262 3.896309 2.547972 1.528993 0.000000 16 C 5.373660 2.892331 2.506858 1.498941 2.477769 17 C 7.071980 4.645358 4.779251 3.903470 4.685969 18 C 6.696486 4.258395 4.247317 3.658531 4.333327 19 C 10.704384 8.841748 8.905109 8.891513 9.204053 20 C 7.523840 5.235999 5.261378 4.916238 5.447522 21 C 8.466710 6.264518 6.496400 6.126545 6.741804 22 C 9.421416 7.344455 7.562096 7.319310 7.844883 23 C 9.536922 7.549670 7.604777 7.516087 7.880221 24 C 8.708053 6.719913 6.581307 6.570270 6.810077 25 C 7.670428 5.523713 5.328792 5.212420 5.507947 26 C 3.259563 2.525758 1.516945 2.515477 3.006571 27 C 3.943305 3.625321 2.523345 3.559728 3.579342 28 C 4.531289 4.763568 3.792507 4.700421 4.584128 29 C 4.582408 5.101976 4.331935 5.070151 5.086086 30 C 3.997496 4.386572 3.831890 4.401486 4.703017 31 C 3.290459 3.087012 2.547871 3.127871 3.706342 32 H 3.117407 4.442465 5.132841 6.640866 7.573867 33 H 1.077580 2.830813 3.658626 4.710732 5.873508 34 H 4.603820 2.599599 1.920299 2.527230 3.068572 35 H 4.668615 2.762337 2.159362 1.090495 2.156216 36 H 7.948956 5.591292 5.831109 4.937207 5.689527 37 H 8.607036 6.406902 6.778181 6.291621 7.028659 38 H 10.224510 8.199158 8.518501 8.249798 8.826478 39 H 9.038854 7.190513 6.928623 7.044356 7.142310 40 H 7.165579 5.052732 4.618586 4.582922 4.722825 41 H 4.418820 3.873238 2.715405 3.788746 3.673425 42 H 5.405920 6.148894 5.411198 6.114267 6.043662 43 H 4.481831 5.046262 4.675636 5.087291 5.452001 44 H 2.665292 1.087377 2.178351 2.673570 4.141069 45 H 3.283897 1.087798 2.157250 2.833802 4.199333 46 H 6.142474 4.161654 2.760354 2.154088 1.087940 47 H 6.760128 4.691461 3.500073 2.167302 1.088792 48 H 5.807223 4.235977 2.801812 2.164205 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222525 1.366981 0.000000 19 C 7.718654 6.598849 5.687410 0.000000 20 C 3.585556 2.530010 1.466037 4.221483 0.000000 21 C 4.709595 3.022232 2.496051 3.710364 1.397609 22 C 5.960945 4.396479 3.763629 2.447629 2.416311 23 C 6.306993 5.195598 4.259287 1.428137 2.793350 24 C 5.522072 4.930377 3.751824 2.449284 2.415918 25 C 4.142017 3.752906 2.477635 3.712927 1.397101 26 C 3.835462 6.193565 5.732103 10.294112 6.750930 27 C 4.835455 7.200592 6.552156 10.588678 7.394037 28 C 6.077645 8.476389 7.895282 11.935700 8.770090 29 C 6.520214 8.906988 8.515525 12.945053 9.535687 30 C 5.821454 8.120880 7.908280 12.713433 9.053223 31 C 4.491718 6.768326 6.556230 11.450839 7.717639 32 H 7.019711 8.422386 7.637339 9.956737 7.914680 33 H 5.498967 7.237933 7.041801 11.446529 8.022620 34 H 2.529508 4.276021 3.264153 7.120528 3.851955 35 H 2.116087 4.252479 4.323015 9.779645 5.689179 36 H 3.481329 1.075994 2.203985 6.591123 2.927950 37 H 4.814688 2.731877 2.718724 4.574225 2.152960 38 H 6.848447 5.060187 4.636389 2.663076 3.397050 39 H 6.161834 5.866941 4.619028 2.666463 3.396340 40 H 3.756440 4.016523 2.671390 4.586380 2.141199 41 H 4.860429 7.124736 6.299092 9.863589 6.960347 42 H 7.577966 9.966695 9.588040 13.970046 10.605079 43 H 6.462036 8.660953 8.591130 13.577716 9.806546 44 H 3.060683 4.679256 4.609235 9.551441 5.750911 45 H 2.612796 3.914385 3.434923 7.858148 4.297323 46 H 2.746438 4.795025 4.156486 8.492943 5.033016 47 H 2.700480 4.527367 4.398610 9.380593 5.563028 48 H 3.426833 5.714415 5.382070 10.167957 6.485989 21 22 23 24 25 21 C 0.000000 22 C 1.381180 0.000000 23 C 2.405172 1.397840 0.000000 24 C 2.778975 2.417169 1.396743 0.000000 25 C 2.406673 2.780411 2.406081 1.382417 0.000000 26 C 8.006704 9.053879 9.029241 7.937311 6.724730 27 C 8.714653 9.636424 9.416504 8.208723 7.112207 28 C 10.091472 11.018803 10.782744 9.556893 8.479011 29 C 10.813067 11.837565 11.731427 10.566298 9.411086 30 C 10.258635 11.376351 11.430846 10.364301 9.128814 31 C 8.899566 10.035898 10.144094 9.126418 7.864676 32 H 8.766061 9.322698 9.097460 8.272213 7.647518 33 H 8.957972 10.008047 10.220346 9.410244 8.289186 34 H 5.171708 6.047466 5.879204 4.757155 3.587662 35 H 6.790259 8.055131 8.380824 7.520648 6.149043 36 H 2.920040 4.238648 5.259842 5.269673 4.275309 37 H 1.081303 2.128747 3.380929 3.860033 3.390227 38 H 2.142264 1.080352 2.148093 3.394236 3.860715 39 H 3.859347 3.394567 2.147289 1.080393 2.142605 40 H 3.382827 3.860287 3.387274 2.139819 1.079923 41 H 8.304868 9.114441 8.760795 7.496297 6.497326 42 H 11.888716 12.904859 12.773577 11.589044 10.452548 43 H 10.959326 12.127349 12.268114 11.252547 9.987226 44 H 6.678203 7.855481 8.218939 7.485778 6.241953 45 H 5.251092 6.310099 6.565340 5.828957 4.666104 46 H 6.391638 7.365563 7.231868 6.067317 4.845209 47 H 6.770621 7.910671 8.043900 7.063524 5.760930 48 H 7.795443 8.883844 8.868083 7.746068 6.474113 26 27 28 29 30 26 C 0.000000 27 C 1.390670 0.000000 28 C 2.398947 1.382765 0.000000 29 C 2.815018 2.423807 1.382611 0.000000 30 C 2.436441 2.783112 2.378408 1.387518 0.000000 31 C 1.389483 2.373349 2.712967 2.384863 1.379959 32 H 5.219528 5.217288 5.837799 6.422041 6.417211 33 H 3.299247 4.156446 4.572311 4.309992 3.475376 34 H 3.183449 3.589326 4.971551 5.853303 5.616070 35 H 2.703290 3.936497 4.873861 4.939511 4.025493 36 H 7.237589 8.269567 9.538247 9.933446 9.099174 37 H 8.289462 9.135495 10.493339 11.097856 10.419947 38 H 10.022289 10.651976 12.034665 12.820164 12.310168 39 H 8.176357 8.266938 9.568608 10.673223 10.610488 40 H 5.921179 6.188444 7.535850 8.523290 8.337717 41 H 2.139503 1.078135 2.143345 3.396533 3.861145 42 H 3.894345 3.393715 2.137986 1.079632 2.159453 43 H 3.399034 3.862465 3.373381 2.160342 1.079988 44 H 2.875967 4.168945 5.145520 5.204523 4.236055 45 H 3.446106 4.434926 5.672202 6.126176 5.453385 46 H 3.356518 3.618763 4.725561 5.487749 5.321994 47 H 3.999957 4.623000 5.535545 5.919152 5.450292 48 H 2.664954 3.048457 3.806756 4.220501 3.951926 31 32 33 34 35 31 C 0.000000 32 H 5.842161 0.000000 33 H 2.878271 4.148057 0.000000 34 H 4.418748 5.252825 5.157648 0.000000 35 H 2.790482 7.032622 4.431245 3.528513 0.000000 36 H 7.750814 9.266292 8.091184 5.310243 5.194015 37 H 9.043782 9.166639 9.002363 5.702494 6.803418 38 H 10.955905 10.101343 10.795848 7.067862 8.924613 39 H 9.443415 8.329918 9.800716 5.026608 8.055916 40 H 7.130528 7.186858 7.784940 2.795301 5.600162 41 H 3.357018 5.088674 4.841719 3.145958 4.416533 42 H 3.376707 7.120545 5.082181 6.901652 5.938057 43 H 2.127784 7.110739 3.742352 6.533511 4.513919 44 H 2.948568 5.147000 2.581368 3.520666 2.464781 45 H 4.132133 4.646067 3.732603 2.361685 3.245229 46 H 4.347527 7.416523 6.336790 2.607536 3.053053 47 H 4.501422 8.586414 6.693956 3.903202 2.518024 48 H 3.199072 7.636179 5.732944 3.698566 2.478248 36 37 38 39 40 36 H 0.000000 37 H 2.297336 0.000000 38 H 4.700334 2.456133 0.000000 39 H 6.281142 4.940361 4.283846 0.000000 40 H 4.740877 4.280250 4.940609 2.472523 0.000000 41 H 8.198185 8.838606 10.154387 7.450109 5.522695 42 H 10.988287 12.176616 13.891963 11.657960 9.545115 43 H 9.585907 11.034347 13.026422 11.553312 9.242532 44 H 5.546428 6.652853 8.645613 8.046003 5.850000 45 H 4.817968 5.401835 7.141808 6.379417 4.346373 46 H 5.810396 6.835950 8.392421 6.285524 3.953834 47 H 5.427345 6.973006 8.846583 7.466355 5.083432 48 H 6.717026 8.086082 9.876419 7.999674 5.623497 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940527 2.521890 0.000000 44 H 4.625707 6.213744 4.689112 0.000000 45 H 4.473052 7.183177 6.118073 1.769819 0.000000 46 H 3.387734 6.440930 6.184022 4.647850 4.310914 47 H 4.739998 6.824298 6.074648 4.784563 4.893277 48 H 3.332835 5.111150 4.706322 4.428238 4.766181 46 47 48 46 H 0.000000 47 H 1.771216 0.000000 48 H 1.766832 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395143 0.0704336 0.0655752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3067504349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2669479522 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000534 -0.000093 0.000141 Rot= 1.000000 0.000003 -0.000007 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000512 -0.000000754 -0.000004506 2 9 -0.000000091 -0.000000445 -0.000000130 3 9 0.000001548 0.000001402 0.000001798 4 8 -0.000000540 -0.000001863 0.000002194 5 7 -0.000001316 0.000000082 0.000000459 6 7 0.000000553 0.000000371 0.000001636 7 7 -0.000000665 -0.000001336 0.000002403 8 7 -0.000003130 -0.000002933 -0.000001603 9 7 -0.000002672 0.000001643 -0.000001005 10 6 -0.000001047 0.000003469 0.000000044 11 6 -0.000000498 0.000001993 0.000001169 12 6 -0.000005584 -0.000000686 0.000001470 13 6 0.000000231 -0.000000376 -0.000000417 14 6 0.000003466 -0.000001688 0.000003083 15 6 0.000005059 0.000001279 -0.000000050 16 6 -0.000000516 0.000002478 -0.000002780 17 6 0.000002042 -0.000003020 -0.000002525 18 6 0.000002100 0.000000690 0.000003371 19 6 -0.000000287 -0.000000481 0.000002298 20 6 -0.000001274 0.000000293 -0.000005369 21 6 -0.000000912 -0.000001211 -0.000000859 22 6 0.000001653 -0.000002714 0.000000861 23 6 -0.000002040 0.000000610 -0.000002019 24 6 -0.000002715 0.000001264 0.000000348 25 6 0.000000631 -0.000001466 0.000003241 26 6 0.000000942 0.000004182 -0.000001703 27 6 -0.000000714 0.000002378 -0.000000758 28 6 0.000003903 -0.000000663 0.000001019 29 6 -0.000001489 0.000001429 0.000000768 30 6 0.000000988 0.000000177 0.000002802 31 6 0.000004674 -0.000002684 -0.000003134 32 1 -0.000001776 0.000001482 0.000002978 33 1 -0.000002028 -0.000000126 0.000000834 34 1 0.000000693 0.000000732 0.000000592 35 1 -0.000000174 -0.000000483 -0.000002265 36 1 -0.000001774 -0.000002687 0.000000134 37 1 -0.000003997 -0.000000266 0.000000124 38 1 -0.000001958 -0.000000777 0.000001077 39 1 0.000001673 0.000000417 0.000001170 40 1 0.000000330 0.000000711 -0.000000540 41 1 0.000001784 0.000001572 0.000000952 42 1 0.000002862 0.000001437 -0.000000026 43 1 0.000000374 0.000000297 -0.000001153 44 1 0.000000039 -0.000001828 -0.000000846 45 1 -0.000000819 0.000000035 -0.000000769 46 1 0.000001780 0.000000331 -0.000000842 47 1 -0.000000254 -0.000002255 -0.000001376 48 1 0.000001458 -0.000000011 -0.000002155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005584 RMS 0.000001900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003261 RMS 0.000000921 Search for a local minimum. Step number 242 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 DE= -2.75D-08 DEPred=-2.82D-08 R= 9.73D-01 Trust test= 9.73D-01 RLast= 1.84D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00076 0.00172 0.00262 0.00406 Eigenvalues --- 0.00551 0.00657 0.00895 0.01131 0.01275 Eigenvalues --- 0.01339 0.01551 0.01640 0.01675 0.01811 Eigenvalues --- 0.01935 0.02001 0.02027 0.02113 0.02125 Eigenvalues --- 0.02152 0.02161 0.02177 0.02195 0.02242 Eigenvalues --- 0.02283 0.02330 0.02377 0.02423 0.02569 Eigenvalues --- 0.02896 0.03125 0.03574 0.03941 0.04124 Eigenvalues --- 0.04330 0.04738 0.04893 0.04999 0.05199 Eigenvalues --- 0.05376 0.05576 0.05580 0.05809 0.06286 Eigenvalues --- 0.07090 0.07727 0.07885 0.08602 0.10872 Eigenvalues --- 0.11609 0.12410 0.12553 0.13100 0.13556 Eigenvalues --- 0.13711 0.14217 0.14647 0.14832 0.15025 Eigenvalues --- 0.15072 0.15269 0.15447 0.15877 0.16114 Eigenvalues --- 0.16682 0.17218 0.17333 0.18374 0.18612 Eigenvalues --- 0.19638 0.20274 0.20732 0.21107 0.21737 Eigenvalues --- 0.21943 0.22220 0.22364 0.22920 0.23477 Eigenvalues --- 0.23927 0.24456 0.24829 0.25466 0.25655 Eigenvalues --- 0.26023 0.28547 0.28748 0.29712 0.30070 Eigenvalues --- 0.31172 0.32326 0.33846 0.34963 0.35238 Eigenvalues --- 0.35623 0.36185 0.37160 0.38192 0.38988 Eigenvalues --- 0.40037 0.40699 0.41348 0.42035 0.42781 Eigenvalues --- 0.43051 0.43863 0.44550 0.45357 0.45868 Eigenvalues --- 0.46429 0.47204 0.47346 0.47735 0.48285 Eigenvalues --- 0.48824 0.48955 0.49265 0.49595 0.50664 Eigenvalues --- 0.51369 0.51984 0.52146 0.53002 0.54777 Eigenvalues --- 0.55511 0.57822 0.58629 0.59588 0.60661 Eigenvalues --- 0.61219 0.62723 0.63308 0.64000 0.65657 Eigenvalues --- 0.70533 0.74166 1.30324 Eigenvalue 1 is 6.99D-10 Eigenvector: D73 D74 D75 D76 D6 1 0.43272 0.42412 0.41081 0.40221 -0.14294 D7 D67 D27 D5 D2 1 -0.13485 0.11236 0.10482 -0.10314 -0.10307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-8.10708073D-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: 1.24007 -0.24007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082700 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00001 -0.00003 -0.00002 3.27786 R2 3.23834 0.00000 0.00000 0.00005 0.00005 3.23839 R3 2.56660 0.00000 -0.00000 0.00007 0.00007 2.56666 R4 2.53122 -0.00000 -0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 -0.00001 -0.00000 -0.00001 2.64682 R6 1.83137 0.00000 0.00001 0.00002 0.00003 1.83140 R7 2.54717 0.00000 0.00000 -0.00001 -0.00000 2.54716 R8 2.54392 0.00000 0.00001 0.00002 0.00002 2.54394 R9 2.71737 0.00000 -0.00000 0.00002 0.00001 2.71739 R10 2.49112 0.00000 -0.00001 -0.00000 -0.00001 2.49111 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56334 R12 2.48332 0.00000 -0.00000 -0.00002 -0.00002 2.48330 R13 2.45687 -0.00000 -0.00001 0.00003 0.00002 2.45689 R14 2.60013 0.00000 -0.00001 -0.00003 -0.00004 2.60009 R15 2.18950 -0.00000 0.00001 -0.00003 -0.00002 2.18948 R16 2.03510 -0.00000 -0.00000 -0.00001 -0.00001 2.03509 R17 2.03633 0.00000 -0.00000 -0.00003 -0.00003 2.03630 R18 2.92366 -0.00000 -0.00001 -0.00001 -0.00001 2.92364 R19 2.05484 -0.00000 0.00000 -0.00005 -0.00005 2.05479 R20 2.05564 -0.00000 -0.00000 -0.00006 -0.00006 2.05558 R21 2.95115 -0.00000 -0.00000 -0.00002 -0.00003 2.95113 R22 2.86661 0.00000 0.00000 -0.00000 0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00007 -0.00007 2.88931 R24 2.83259 -0.00000 0.00001 0.00000 0.00001 2.83259 R25 2.06074 0.00000 -0.00001 0.00001 0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05752 0.00000 -0.00000 0.00005 0.00005 2.05757 R28 2.05704 0.00000 -0.00000 -0.00001 -0.00001 2.05703 R29 2.58322 -0.00000 -0.00000 -0.00001 -0.00002 2.58320 R30 2.03333 0.00000 -0.00000 0.00001 0.00001 2.03334 R31 2.77041 -0.00000 0.00000 -0.00007 -0.00007 2.77034 R32 2.69879 -0.00000 -0.00000 -0.00003 -0.00003 2.69876 R33 2.64110 0.00000 -0.00000 0.00002 0.00002 2.64111 R34 2.64014 -0.00000 -0.00001 -0.00001 -0.00002 2.64012 R35 2.61005 0.00000 -0.00000 0.00004 0.00004 2.61009 R36 2.04337 0.00000 -0.00000 0.00002 0.00002 2.04339 R37 2.64153 -0.00000 0.00001 -0.00004 -0.00003 2.64150 R38 2.04157 0.00000 0.00000 0.00001 0.00001 2.04158 R39 2.63946 -0.00000 0.00000 -0.00003 -0.00003 2.63943 R40 2.61239 -0.00000 -0.00000 -0.00002 -0.00002 2.61237 R41 2.04165 0.00000 -0.00000 0.00000 -0.00000 2.04165 R42 2.04076 0.00000 -0.00001 0.00002 0.00001 2.04077 R43 2.62798 -0.00000 0.00000 -0.00004 -0.00004 2.62795 R44 2.62574 -0.00000 0.00001 -0.00001 0.00000 2.62574 R45 2.61305 -0.00000 0.00000 -0.00003 -0.00003 2.61302 R46 2.03738 -0.00000 0.00000 -0.00003 -0.00003 2.03735 R47 2.61276 0.00000 -0.00000 0.00003 0.00002 2.61278 R48 2.62203 -0.00000 -0.00000 0.00002 0.00002 2.62205 R49 2.04021 0.00000 -0.00000 -0.00001 -0.00001 2.04020 R50 2.60774 -0.00000 0.00000 -0.00001 -0.00001 2.60774 R51 2.04088 0.00000 -0.00001 -0.00001 -0.00002 2.04086 A1 1.56068 -0.00000 -0.00000 0.00003 0.00003 1.56071 A2 1.86475 0.00000 0.00000 -0.00003 -0.00003 1.86472 A3 1.91596 -0.00000 0.00000 0.00003 0.00003 1.91600 A4 2.11966 0.00000 0.00001 -0.00004 -0.00003 2.11963 A5 2.24492 -0.00000 -0.00001 -0.00000 -0.00001 2.24491 A6 1.78092 -0.00000 -0.00000 -0.00004 -0.00005 1.78088 A7 1.78368 0.00000 -0.00000 -0.00001 -0.00001 1.78367 A8 1.95956 0.00000 0.00000 -0.00000 0.00000 1.95956 A9 2.01601 -0.00000 0.00000 0.00004 0.00004 2.01605 A10 2.11952 -0.00000 0.00000 -0.00003 -0.00003 2.11949 A11 2.14763 0.00000 -0.00001 -0.00001 -0.00001 2.14761 A12 1.92816 -0.00000 -0.00000 -0.00001 -0.00002 1.92814 A13 2.13674 -0.00000 0.00001 -0.00001 -0.00001 2.13674 A14 2.21824 0.00000 -0.00000 0.00003 0.00003 2.21826 A15 1.97406 -0.00000 -0.00001 -0.00003 -0.00004 1.97401 A16 1.88671 0.00000 -0.00001 -0.00004 -0.00006 1.88666 A17 1.87850 0.00000 0.00002 0.00002 0.00004 1.87855 A18 1.92570 0.00000 -0.00001 0.00005 0.00004 1.92574 A19 1.89643 0.00000 0.00002 -0.00010 -0.00007 1.89636 A20 1.90079 0.00000 -0.00001 0.00010 0.00009 1.90088 A21 1.92038 0.00000 -0.00000 0.00003 0.00003 1.92041 A22 1.92720 -0.00000 0.00000 -0.00001 -0.00000 1.92720 A23 1.86250 0.00000 0.00000 0.00002 0.00002 1.86252 A24 1.90328 -0.00000 0.00001 -0.00012 -0.00011 1.90317 A25 1.93791 -0.00000 -0.00001 0.00007 0.00006 1.93797 A26 1.91250 -0.00000 -0.00000 0.00001 0.00000 1.91250 A27 1.93823 -0.00000 -0.00001 0.00002 0.00001 1.93824 A28 1.91927 -0.00000 -0.00000 0.00005 0.00004 1.91932 A29 1.87950 0.00000 -0.00001 0.00002 0.00001 1.87951 A30 1.91684 0.00000 0.00001 -0.00005 -0.00004 1.91680 A31 1.91404 -0.00000 -0.00001 -0.00006 -0.00007 1.91397 A32 1.89513 -0.00000 0.00002 0.00002 0.00004 1.89517 A33 1.91373 -0.00000 -0.00001 0.00006 0.00005 1.91378 A34 1.93112 0.00000 0.00000 -0.00001 -0.00001 1.93111 A35 1.92708 0.00000 0.00000 0.00001 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.004590 0.000006 NO RMS Displacement 0.000827 0.000004 NO Predicted change in Energy=-2.316683D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904853 8.064426 6.675661 2 9 0 -1.752100 11.004056 3.035539 3 9 0 2.296749 9.258488 -0.099671 4 8 0 1.182418 8.323281 4.444078 5 7 0 1.088389 11.261795 5.002500 6 7 0 2.344969 11.047351 5.440510 7 7 0 2.229350 12.966489 4.248226 8 7 0 -0.469211 7.320940 6.504644 9 7 0 3.560626 4.031336 12.059753 10 6 0 2.985166 12.096283 4.963395 11 6 0 1.042628 12.403700 4.291022 12 6 0 0.040921 10.303139 5.229597 13 6 0 0.060795 9.131524 4.219388 14 6 0 -1.251103 8.299375 4.378318 15 6 0 -1.236101 7.071100 3.467923 16 6 0 -1.416652 7.872283 5.805560 17 6 0 -2.172658 7.351059 8.051054 18 6 0 -0.872577 7.022383 7.785771 19 6 0 2.813102 4.542360 11.336932 20 6 0 0.073909 6.393594 8.712024 21 6 0 -0.173539 6.354638 10.087010 22 6 0 0.718392 5.747699 10.949448 23 6 0 1.888259 5.169950 10.447928 24 6 0 2.149418 5.212068 9.076483 25 6 0 1.248735 5.818665 8.221000 26 6 0 0.169366 9.642302 2.795155 27 6 0 1.207432 9.217053 1.973273 28 6 0 1.289643 9.683808 0.674281 29 6 0 0.369835 10.570049 0.144966 30 6 0 -0.666423 11.006806 0.957767 31 6 0 -0.744445 10.537810 2.253232 32 1 0 4.036574 12.242874 5.144547 33 1 0 0.132921 12.770386 3.844792 34 1 0 1.064258 7.914864 5.314972 35 1 0 -2.087698 8.945153 4.109503 36 1 0 -2.732386 7.192129 8.956160 37 1 0 -1.062518 6.819743 10.490289 38 1 0 0.523714 5.723584 12.011845 39 1 0 3.055398 4.767130 8.691154 40 1 0 1.443090 5.847328 7.159092 41 1 0 1.946067 8.533026 2.359104 42 1 0 0.472906 10.911021 -0.874204 43 1 0 -1.408985 11.706752 0.604173 44 1 0 -0.911345 10.825986 5.183225 45 1 0 0.173887 9.900944 6.231495 46 1 0 -0.369382 6.455300 3.698572 47 1 0 -2.138186 6.477858 3.608738 48 1 0 -1.178113 7.373121 2.423739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818792 0.000000 3 F 8.624823 5.410150 0.000000 4 O 4.663984 4.216862 4.770954 0.000000 5 N 5.382250 3.464641 5.612977 2.992581 0.000000 6 N 6.163122 4.750972 5.822024 3.124893 1.347900 7 N 7.502180 4.601489 5.714720 4.763801 2.185567 8 N 2.552326 5.219754 7.417654 2.824623 4.495875 9 N 9.330416 12.580950 13.295567 9.059535 10.401746 10 C 7.340303 5.229845 5.844796 4.213684 2.072598 11 C 6.332331 3.368345 5.544670 4.085681 1.346195 12 C 3.972470 2.918920 5.880574 2.416587 1.437980 13 C 3.995879 2.862597 4.865170 1.400635 2.491439 14 C 2.840401 3.060939 5.793059 2.434527 3.826063 15 C 3.749801 3.990157 5.476625 2.893107 5.031908 16 C 1.734571 4.194466 7.112149 2.968535 4.290563 17 C 1.713682 6.219055 9.489373 5.021158 5.934810 18 C 2.539358 6.260350 8.787775 4.133069 5.437335 19 C 8.174803 11.467681 12.381614 8.029068 9.394173 20 C 3.976364 7.537449 9.528620 4.813299 6.203960 21 C 4.692627 8.592565 10.876724 6.128364 7.178084 22 C 6.063033 9.816443 11.700422 7.012045 8.118395 23 C 6.751437 10.111009 11.319666 6.818205 8.209936 24 C 6.280569 9.233740 10.029806 5.663383 7.370367 25 C 4.968279 7.923527 9.064451 4.532398 6.325513 26 C 5.196041 2.367316 3.612906 2.342016 2.887859 27 C 6.352314 3.616714 2.342098 2.627610 3.656687 28 C 7.498850 4.070724 1.339463 4.009227 4.611293 29 C 7.723452 3.611978 2.343723 4.918397 4.958878 30 C 6.809000 2.344321 3.599330 4.772199 4.416361 31 C 5.508436 1.358219 4.052367 3.662888 3.382589 32 H 8.245432 6.284213 6.279759 4.898987 3.110384 33 H 6.275982 2.707049 5.707395 4.608397 2.128157 34 H 4.198534 4.761386 5.713381 0.969135 3.361572 35 H 2.833477 2.346296 6.085943 3.345494 4.031353 36 H 2.447718 7.109536 10.562675 6.079809 6.840463 37 H 4.415294 8.576555 11.374507 6.622464 7.380655 38 H 6.760877 10.660055 12.740801 8.028911 8.951065 39 H 7.103447 9.695218 9.900830 5.847385 7.723728 40 H 4.904470 7.335173 8.065630 3.683693 5.838934 41 H 6.510274 4.498888 2.587440 2.230307 3.894783 42 H 8.747161 4.499489 2.580149 5.956839 5.919249 43 H 7.236514 2.554026 4.496872 5.736559 5.077414 44 H 3.718555 2.313251 6.376355 3.345701 2.054636 45 H 3.612301 3.891068 6.708424 2.588631 2.049063 46 H 4.228588 4.800281 5.421510 2.540319 5.189193 47 H 3.537088 4.578656 6.415049 3.889704 5.936280 48 H 4.640945 3.726587 4.690083 3.249105 5.187372 6 7 8 9 10 6 N 0.000000 7 N 2.262300 0.000000 8 N 4.789377 6.651757 0.000000 9 N 9.721968 11.942747 7.610540 0.000000 10 C 1.318237 1.356460 6.091967 10.757919 0.000000 11 C 2.203883 1.314105 5.746323 11.695725 2.078472 12 C 2.430427 3.584097 3.283213 9.918411 3.457573 13 C 3.221643 4.405726 2.963362 9.986594 4.230282 14 C 4.648802 5.823438 2.467783 10.018650 5.718811 15 C 5.703134 6.882866 3.142007 10.298946 6.731121 16 C 4.936002 6.455197 1.300131 8.867982 6.158524 17 C 6.394253 8.085310 2.300874 7.743434 7.658586 18 C 5.661557 7.580804 1.375910 6.845916 6.970829 19 C 8.792147 11.025265 6.468779 1.158623 9.885006 20 C 6.125192 8.232519 2.455092 5.380033 7.419454 21 C 7.067842 9.142310 3.722164 4.820108 8.318373 22 C 7.815399 9.964953 4.862280 3.500997 9.015298 23 C 7.734770 9.966878 5.072861 2.586742 8.902662 24 C 6.878158 9.135069 4.233074 3.505073 8.062777 25 C 6.022624 8.236256 2.855529 4.824460 7.282559 26 C 3.702069 4.171951 4.422309 11.349730 4.318798 27 C 4.082367 4.503111 5.190347 11.583016 4.515655 28 C 5.068520 4.942887 6.532216 12.912659 5.204933 29 C 5.672016 5.102693 7.190703 13.960590 5.690923 30 C 5.400474 4.801353 6.662758 13.776038 5.528664 31 C 4.467981 4.326886 5.338399 12.531389 4.866602 32 H 2.092462 2.143144 6.810095 10.745974 1.076923 33 H 3.226193 2.143882 6.093754 12.474203 3.137035 34 H 3.386510 5.292854 2.029678 8.173476 4.614949 35 H 5.083243 5.901466 3.315761 10.920423 6.032637 36 H 7.280252 8.951352 3.338935 7.695772 8.525450 37 H 7.415113 9.358538 4.060613 5.622445 8.647091 38 H 8.651122 10.753727 5.819511 3.476900 9.815838 39 H 7.107219 9.362235 4.870898 3.484840 8.222992 40 H 5.550419 7.731352 2.501346 5.638995 6.800626 41 H 3.997001 4.827487 4.948557 10.815480 4.534188 42 H 6.587778 5.792180 8.259762 14.971684 6.464817 43 H 6.157689 5.301277 7.411752 14.657399 6.201863 44 H 3.273955 3.914070 3.771867 10.651406 4.104239 45 H 2.579439 4.189971 2.672939 8.938171 3.785615 46 H 5.611505 7.032149 2.938255 9.551435 6.683821 47 H 6.658404 7.847717 3.447106 10.482442 7.723376 48 H 5.917177 6.798921 4.142348 11.246152 6.789036 11 12 13 14 15 11 C 0.000000 12 C 2.509323 0.000000 13 C 3.417055 1.547126 0.000000 14 C 4.702585 2.531614 1.561668 0.000000 15 C 5.857194 3.896197 2.547937 1.528955 0.000000 16 C 5.373605 2.892285 2.506887 1.498945 2.477708 17 C 7.071428 4.644925 4.779125 3.903531 4.686214 18 C 6.696258 4.258153 4.247206 3.658515 4.333397 19 C 10.704210 8.841443 8.904777 8.891302 9.203905 20 C 7.523633 5.235735 5.261199 4.916164 5.447543 21 C 8.465441 6.263474 6.495767 6.126362 6.742007 22 C 9.420303 7.343547 7.561508 7.319133 7.845039 23 C 9.536756 7.549388 7.604499 7.515921 7.880131 24 C 8.708914 6.720364 6.581478 6.570218 6.809822 25 C 7.671368 5.524293 5.329084 5.212420 5.507698 26 C 3.259682 2.525809 1.516945 2.515470 3.006499 27 C 3.943837 3.625463 2.523316 3.559603 3.579099 28 C 4.532069 4.763799 3.792475 4.700206 4.583674 29 C 4.583090 5.102244 4.331948 5.069977 5.085639 30 C 3.997845 4.386800 3.831932 4.401386 4.702680 31 C 3.290557 3.087170 2.547905 3.127824 3.706114 32 H 3.117384 4.442415 5.132566 6.640619 7.573600 33 H 1.077565 2.830805 3.658803 4.710638 5.873509 34 H 4.604193 2.599685 1.920288 2.527068 3.068417 35 H 4.668345 2.762201 2.159360 1.090496 2.156135 36 H 7.948252 5.590786 5.830963 4.937290 5.689838 37 H 8.604832 6.405194 6.777195 6.291349 7.029007 38 H 10.222736 8.197823 8.517672 8.249570 8.826740 39 H 9.040443 7.191442 6.929089 7.044378 7.141945 40 H 7.167441 5.054036 4.619366 4.583003 4.722331 41 H 4.419348 3.873321 2.715346 3.788629 3.673268 42 H 5.406685 6.149189 5.411204 6.114073 6.043159 43 H 4.482075 5.046474 4.675663 5.087171 5.451626 44 H 2.665186 1.087350 2.178357 2.673401 4.140881 45 H 3.283891 1.087769 2.157167 2.833705 4.199215 46 H 6.142332 4.161520 2.760159 2.154089 1.087938 47 H 6.760081 4.691318 3.500051 2.167278 1.088817 48 H 5.807337 4.236022 2.802005 2.164175 1.088531 16 17 18 19 20 16 C 0.000000 17 C 2.425997 0.000000 18 C 2.222518 1.366972 0.000000 19 C 7.718503 6.598757 5.687309 0.000000 20 C 3.585502 2.529957 1.466000 4.221421 0.000000 21 C 4.709500 3.022325 2.496044 3.710348 1.397617 22 C 5.960860 4.396546 3.763622 2.447611 2.416320 23 C 6.306871 5.195506 4.259202 1.428122 2.793302 24 C 5.522005 4.930226 3.751751 2.449207 2.415900 25 C 4.141978 3.752738 2.477564 3.712847 1.397091 26 C 3.835487 6.193492 5.732005 10.293722 6.750745 27 C 4.835354 7.200442 6.551958 10.588156 7.393751 28 C 6.077473 8.476203 7.895041 11.935139 8.769768 29 C 6.520108 8.906874 8.515365 12.944601 9.535451 30 C 5.821441 8.120834 7.908209 12.713112 9.053083 31 C 4.491763 6.768302 6.556191 11.450553 7.717527 32 H 7.019735 8.422126 7.637367 9.956929 7.914776 33 H 5.498837 7.237226 7.041441 11.446220 8.022275 34 H 2.529309 4.275704 3.263848 7.120129 3.851625 35 H 2.116120 4.252550 4.323022 9.779477 5.689130 36 H 3.481386 1.075998 2.203976 6.591039 2.927892 37 H 4.814555 2.732138 2.718742 4.574244 2.152974 38 H 6.848350 5.060332 4.636400 2.663099 3.397066 39 H 6.161806 5.866770 4.618969 2.666341 3.396336 40 H 3.756410 4.016271 2.671291 4.586308 2.141182 41 H 4.860300 7.124551 6.298851 9.862990 6.960010 42 H 7.577837 9.966573 9.587858 13.969546 10.604816 43 H 6.462015 8.660906 8.591065 13.577431 9.806419 44 H 3.060556 4.678726 4.608921 9.551104 5.750587 45 H 2.612796 3.913947 3.434673 7.857822 4.297036 46 H 2.746637 4.795653 4.156921 8.493062 5.033390 47 H 2.700196 4.527454 4.398395 9.380106 5.562732 48 H 3.426773 5.714567 5.382170 10.167989 6.486104 21 22 23 24 25 21 C 0.000000 22 C 1.381200 0.000000 23 C 2.405152 1.397822 0.000000 24 C 2.778986 2.417175 1.396725 0.000000 25 C 2.406683 2.780419 2.406041 1.382404 0.000000 26 C 8.006090 9.053279 9.028924 7.937422 6.724956 27 C 8.713967 9.635730 9.416068 8.208704 7.112302 28 C 10.090775 11.018091 10.782274 9.556812 8.479031 29 C 10.812455 11.836950 11.731058 10.566308 9.411187 30 C 10.258103 11.375834 11.430592 10.364434 9.129030 31 C 8.899041 10.035398 10.143870 9.126594 7.864944 32 H 8.764948 9.321722 9.097657 8.273675 7.648991 33 H 8.956619 10.006849 10.220041 9.410899 8.289913 34 H 5.170956 6.046779 5.878840 4.757272 3.587907 35 H 6.790093 8.054980 8.380694 7.520636 6.149075 36 H 2.920259 4.238802 5.259747 5.269453 4.275066 37 H 1.081314 2.128789 3.380931 3.860052 3.390239 38 H 2.142284 1.080356 2.148099 3.394247 3.860725 39 H 3.859356 3.394555 2.147262 1.080392 2.142616 40 H 3.382832 3.860299 3.387249 2.139823 1.079927 41 H 8.304133 9.113684 8.760291 7.496218 6.497372 42 H 11.888092 12.904220 12.773167 11.589000 10.452594 43 H 10.958815 12.126860 12.267889 11.252696 9.987446 44 H 6.677157 7.854576 8.218615 7.486108 6.242378 45 H 5.249951 6.309120 6.565035 5.829428 4.666736 46 H 6.392232 7.366081 7.232073 6.067282 4.845200 47 H 6.770748 7.910701 8.043470 7.062720 5.760098 48 H 7.795652 8.884055 8.868156 7.746070 6.474114 26 27 28 29 30 26 C 0.000000 27 C 1.390651 0.000000 28 C 2.398927 1.382750 0.000000 29 C 2.815032 2.423814 1.382623 0.000000 30 C 2.436474 2.783128 2.378420 1.387527 0.000000 31 C 1.389483 2.373310 2.712917 2.384836 1.379954 32 H 5.218996 5.216955 5.837613 6.421770 6.416789 33 H 3.299693 4.157323 4.573522 4.311186 3.476216 34 H 3.183451 3.589311 4.971517 5.853307 5.616102 35 H 2.703307 3.936406 4.873684 4.939363 4.025404 36 H 7.237507 8.269414 9.538066 9.933341 9.099135 37 H 8.288515 9.134513 10.492356 11.096943 10.419087 38 H 10.021442 10.651043 12.033718 12.819311 12.309407 39 H 8.176753 8.267207 9.568796 10.673493 10.610880 40 H 5.921837 6.188966 7.536239 8.523728 8.338266 41 H 2.139463 1.078118 2.143320 3.396525 3.861145 42 H 3.894352 3.393697 2.137970 1.079626 2.159482 43 H 3.399050 3.862470 3.373397 2.160362 1.079977 44 H 2.876095 4.169134 5.145823 5.204899 4.236411 45 H 3.446063 4.434905 5.672273 6.126331 5.453555 46 H 3.356099 3.618049 4.724613 5.486868 5.321321 47 H 4.000053 4.622888 5.535266 5.918946 5.450239 48 H 2.665114 3.048579 3.806534 4.220107 3.951528 31 32 33 34 35 31 C 0.000000 32 H 5.841668 0.000000 33 H 2.878755 4.148028 0.000000 34 H 4.418768 5.253130 5.157995 0.000000 35 H 2.790453 7.032282 4.430985 3.528383 0.000000 36 H 7.750789 9.265918 8.090304 5.309906 5.194112 37 H 9.042915 9.164499 9.000103 5.701436 6.803146 38 H 10.955160 10.099560 10.794021 7.066965 8.924404 39 H 9.443855 8.332339 9.802051 5.027073 8.055982 40 H 7.131156 7.189406 7.786517 2.796247 5.600266 41 H 3.356966 5.088408 4.842518 3.145929 4.416447 42 H 3.376698 7.120318 5.083478 6.901635 5.937901 43 H 2.127777 7.110311 3.743047 6.533527 4.513803 44 H 2.948857 5.146938 2.581198 3.520653 2.464593 45 H 4.132252 4.646122 3.732523 2.361628 3.245174 46 H 4.347019 7.416152 6.336719 2.607375 3.053006 47 H 4.501458 8.586139 6.693994 3.902804 2.518107 48 H 3.198812 7.636115 5.733121 3.698776 2.477989 36 37 38 39 40 36 H 0.000000 37 H 2.297974 0.000000 38 H 4.700641 2.456181 0.000000 39 H 6.280867 4.940378 4.283832 0.000000 40 H 4.740521 4.280249 4.940625 2.472565 0.000000 41 H 8.197992 8.837596 10.153396 7.450332 5.523210 42 H 10.988181 12.175705 13.891089 11.658162 9.545475 43 H 9.585870 11.033503 13.025690 11.553714 9.243059 44 H 5.545823 6.651148 8.644302 8.046761 5.851021 45 H 4.817458 5.399984 7.140389 6.380366 4.347771 46 H 5.811105 6.836716 8.393065 6.285293 3.953465 47 H 5.427539 6.973500 8.846855 7.465310 5.082138 48 H 6.717220 8.086335 9.876687 7.999643 5.623372 41 42 43 44 45 41 H 0.000000 42 H 4.275435 0.000000 43 H 4.940515 2.521964 0.000000 44 H 4.625811 6.214163 4.689467 0.000000 45 H 4.472945 7.183358 6.118266 1.769831 0.000000 46 H 3.387097 6.439967 6.183351 4.647668 4.310836 47 H 4.739876 6.824039 6.074576 4.784388 4.893062 48 H 3.333175 5.110678 4.705793 4.428115 4.766214 46 47 48 46 H 0.000000 47 H 1.771227 0.000000 48 H 1.766816 1.768462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395057 0.0704343 0.0655811 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3318228607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2920200628 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000727 0.000139 -0.000281 Rot= 1.000000 -0.000008 0.000013 -0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872175 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010018 -0.000006287 0.000000464 2 9 0.000021941 -0.000008137 -0.000000213 3 9 0.000000979 0.000001820 -0.000001761 4 8 -0.000005295 -0.000001824 0.000010630 5 7 -0.000016551 -0.000009657 0.000002100 6 7 -0.000011472 0.000020384 0.000000109 7 7 0.000005844 0.000002916 0.000014454 8 7 -0.000007874 -0.000001638 -0.000021218 9 7 0.000024445 -0.000000789 0.000015040 10 6 0.000024325 0.000006966 -0.000008931 11 6 0.000003750 -0.000020307 0.000012080 12 6 0.000027100 0.000007389 -0.000027699 13 6 -0.000009077 0.000008293 0.000009480 14 6 -0.000015084 -0.000018767 -0.000003775 15 6 -0.000011709 -0.000025252 -0.000013609 16 6 0.000016031 0.000028038 0.000014908 17 6 -0.000002666 0.000008205 -0.000018372 18 6 -0.000002347 0.000006643 0.000009116 19 6 -0.000028111 -0.000013329 0.000002237 20 6 0.000006788 -0.000008872 0.000018886 21 6 0.000002629 -0.000003763 0.000001500 22 6 -0.000017403 0.000015232 -0.000005486 23 6 0.000013772 0.000002175 0.000005085 24 6 0.000002494 0.000007547 -0.000007897 25 6 0.000005017 -0.000001789 -0.000009365 26 6 -0.000025186 -0.000007497 -0.000004139 27 6 0.000003811 0.000001495 0.000000196 28 6 0.000005388 0.000017329 -0.000009161 29 6 0.000003635 -0.000004698 0.000009555 30 6 0.000019111 -0.000019112 -0.000002943 31 6 -0.000020490 0.000016632 0.000018648 32 1 0.000002366 0.000003167 0.000001805 33 1 -0.000011276 0.000002455 -0.000007044 34 1 0.000007727 0.000003483 -0.000007487 35 1 0.000000224 0.000001714 0.000004999 36 1 -0.000001715 -0.000003409 -0.000003147 37 1 -0.000001472 -0.000006207 -0.000004404 38 1 -0.000001849 -0.000004921 -0.000002459 39 1 -0.000000115 -0.000001294 -0.000001600 40 1 -0.000001420 -0.000003099 0.000000209 41 1 0.000009966 -0.000007832 0.000003599 42 1 -0.000000322 0.000004236 -0.000003686 43 1 -0.000003115 0.000005155 -0.000003535 44 1 -0.000019318 0.000001140 0.000000099 45 1 -0.000002484 -0.000000072 0.000021020 46 1 0.000002847 -0.000000255 0.000003670 47 1 0.000013326 0.000005517 -0.000005679 48 1 0.000002856 0.000000874 -0.000006279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028111 RMS 0.000010940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029518 RMS 0.000007303 Search for a local minimum. Step number 243 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 DE= 4.66D-08 DEPred=-2.32D-09 R=-2.01D+01 Trust test=-2.01D+01 RLast= 3.11D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00150 0.00259 0.00280 0.00408 Eigenvalues --- 0.00509 0.00659 0.00982 0.01200 0.01280 Eigenvalues --- 0.01428 0.01587 0.01676 0.01791 0.01833 Eigenvalues --- 0.01927 0.01998 0.02031 0.02123 0.02144 Eigenvalues --- 0.02161 0.02177 0.02192 0.02230 0.02281 Eigenvalues --- 0.02321 0.02364 0.02411 0.02454 0.02614 Eigenvalues --- 0.02898 0.03127 0.03708 0.03876 0.04059 Eigenvalues --- 0.04353 0.04764 0.04925 0.05140 0.05219 Eigenvalues --- 0.05372 0.05577 0.05623 0.05849 0.06532 Eigenvalues --- 0.07433 0.07833 0.08380 0.08673 0.10901 Eigenvalues --- 0.12055 0.12417 0.12708 0.13203 0.13583 Eigenvalues --- 0.13807 0.14230 0.14536 0.14821 0.14999 Eigenvalues --- 0.15050 0.15266 0.15547 0.15897 0.16400 Eigenvalues --- 0.16717 0.17054 0.17377 0.18495 0.18851 Eigenvalues --- 0.19941 0.20653 0.20809 0.21107 0.21725 Eigenvalues --- 0.21922 0.22257 0.22401 0.22892 0.23501 Eigenvalues --- 0.23957 0.24642 0.25031 0.25548 0.25906 Eigenvalues --- 0.26132 0.28670 0.28983 0.29708 0.30071 Eigenvalues --- 0.32026 0.32863 0.33956 0.35097 0.35214 Eigenvalues --- 0.35709 0.36218 0.37212 0.38103 0.39332 Eigenvalues --- 0.40170 0.40961 0.41758 0.42181 0.42971 Eigenvalues --- 0.43461 0.44001 0.44589 0.45348 0.45896 Eigenvalues --- 0.46443 0.47268 0.47351 0.47731 0.48318 Eigenvalues --- 0.48836 0.49100 0.49273 0.49656 0.50725 Eigenvalues --- 0.51309 0.52047 0.52785 0.53185 0.54768 Eigenvalues --- 0.55518 0.57821 0.58606 0.59634 0.60840 Eigenvalues --- 0.61274 0.62921 0.63366 0.64044 0.65898 Eigenvalues --- 0.70531 0.74159 1.30751 Eigenvalue 1 is 1.09D-08 Eigenvector: D76 D74 D75 D73 D65 1 0.30630 0.28830 0.27603 0.25803 -0.20294 D54 D56 D55 D60 D62 1 -0.19889 -0.19842 -0.19083 -0.18271 -0.18224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.04311077D-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=T Rises=F RFO-DIIS coefs: 0.01889 -0.82922 0.08975 1.72059 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086188 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 0.00000 0.00001 0.00001 0.00002 3.27788 R2 3.23839 -0.00001 -0.00005 0.00001 -0.00004 3.23835 R3 2.56666 -0.00002 -0.00004 -0.00002 -0.00006 2.56660 R4 2.53122 0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64682 0.00000 0.00001 -0.00000 0.00001 2.64683 R6 1.83140 -0.00001 -0.00003 -0.00000 -0.00003 1.83137 R7 2.54716 0.00001 0.00002 -0.00001 0.00001 2.54717 R8 2.54394 -0.00001 -0.00003 0.00000 -0.00002 2.54392 R9 2.71739 0.00000 -0.00000 -0.00001 -0.00001 2.71738 R10 2.49111 0.00001 0.00002 -0.00001 0.00002 2.49112 R11 2.56334 -0.00001 -0.00001 0.00000 -0.00001 2.56333 R12 2.48330 0.00002 0.00002 0.00000 0.00002 2.48332 R13 2.45689 -0.00000 -0.00002 0.00000 -0.00002 2.45687 R14 2.60009 0.00001 0.00005 -0.00001 0.00004 2.60013 R15 2.18948 0.00003 0.00002 0.00000 0.00002 2.18950 R16 2.03509 0.00000 0.00001 0.00000 0.00001 2.03510 R17 2.03630 0.00001 0.00003 0.00000 0.00003 2.03633 R18 2.92364 0.00001 0.00000 0.00001 0.00001 2.92365 R19 2.05479 0.00002 0.00003 0.00001 0.00004 2.05484 R20 2.05558 0.00002 0.00005 0.00000 0.00005 2.05564 R21 2.95113 0.00001 0.00002 0.00000 0.00002 2.95115 R22 2.86661 -0.00001 0.00000 0.00000 0.00000 2.86661 R23 2.88931 0.00002 0.00007 -0.00000 0.00007 2.88938 R24 2.83259 -0.00001 -0.00001 -0.00000 -0.00002 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05757 -0.00001 -0.00003 -0.00001 -0.00004 2.05753 R28 2.05703 0.00001 0.00002 -0.00000 0.00001 2.05704 R29 2.58320 0.00001 0.00001 0.00001 0.00001 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77034 0.00002 0.00007 -0.00001 0.00006 2.77040 R32 2.69876 0.00002 0.00002 0.00001 0.00003 2.69879 R33 2.64111 -0.00001 0.00001 -0.00001 -0.00001 2.64111 R34 2.64012 0.00001 0.00002 -0.00001 0.00002 2.64014 R35 2.61009 -0.00001 -0.00002 -0.00001 -0.00003 2.61006 R36 2.04339 -0.00000 -0.00001 -0.00001 -0.00001 2.04337 R37 2.64150 0.00001 0.00002 0.00001 0.00003 2.64153 R38 2.04158 -0.00000 -0.00001 0.00000 -0.00000 2.04157 R39 2.63943 0.00002 0.00002 0.00001 0.00003 2.63946 R40 2.61237 0.00001 0.00001 0.00000 0.00002 2.61238 R41 2.04165 0.00000 0.00001 -0.00000 0.00000 2.04165 R42 2.04077 -0.00000 -0.00000 -0.00000 -0.00001 2.04076 R43 2.62795 0.00002 0.00003 -0.00000 0.00003 2.62798 R44 2.62574 -0.00001 -0.00002 0.00002 -0.00001 2.62573 R45 2.61302 0.00001 0.00003 -0.00000 0.00003 2.61305 R46 2.03735 0.00001 0.00004 -0.00001 0.00003 2.03738 R47 2.61278 -0.00001 -0.00002 0.00001 -0.00002 2.61276 R48 2.62205 -0.00001 -0.00003 0.00001 -0.00002 2.62203 R49 2.04020 0.00000 0.00001 0.00000 0.00001 2.04021 R50 2.60774 0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04086 0.00001 0.00002 -0.00000 0.00002 2.04088 A1 1.56071 -0.00001 -0.00002 -0.00001 -0.00003 1.56068 A2 1.86472 0.00001 0.00002 0.00000 0.00002 1.86474 A3 1.91600 -0.00001 -0.00004 0.00000 -0.00003 1.91596 A4 2.11963 0.00002 0.00005 -0.00002 0.00003 2.11967 A5 2.24491 -0.00000 -0.00000 0.00001 0.00001 2.24492 A6 1.78088 0.00002 0.00004 -0.00000 0.00004 1.78092 A7 1.78367 0.00001 0.00002 -0.00001 0.00002 1.78369 A8 1.95956 -0.00000 0.00000 0.00000 0.00001 1.95956 A9 2.01605 -0.00002 -0.00005 0.00000 -0.00004 2.01601 A10 2.11949 0.00001 0.00002 0.00001 0.00002 2.11951 A11 2.14761 0.00001 0.00003 -0.00001 0.00002 2.14763 A12 1.92814 0.00001 0.00002 -0.00000 0.00002 1.92816 A13 2.13674 -0.00000 -0.00002 0.00002 0.00000 2.13674 A14 2.21826 -0.00000 -0.00000 -0.00002 -0.00002 2.21824 A15 1.97401 0.00001 0.00005 -0.00002 0.00003 1.97405 A16 1.88666 0.00000 0.00005 0.00000 0.00005 1.88671 A17 1.87855 -0.00001 -0.00003 -0.00000 -0.00004 1.87851 A18 1.92574 -0.00001 -0.00007 0.00002 -0.00005 1.92570 A19 1.89636 0.00001 0.00007 0.00000 0.00008 1.89643 A20 1.90088 -0.00000 -0.00009 0.00000 -0.00009 1.90079 A21 1.92041 -0.00000 -0.00001 -0.00001 -0.00002 1.92039 A22 1.92720 -0.00000 -0.00003 0.00002 -0.00001 1.92719 A23 1.86252 0.00001 0.00000 -0.00001 -0.00001 1.86251 A24 1.90317 0.00001 0.00010 0.00001 0.00011 1.90328 A25 1.93797 -0.00001 -0.00006 -0.00000 -0.00006 1.93791 A26 1.91250 -0.00000 -0.00001 0.00000 -0.00001 1.91249 A27 1.93824 -0.00000 -0.00002 0.00000 -0.00002 1.93822 A28 1.91932 -0.00001 -0.00003 -0.00001 -0.00005 1.91927 A29 1.87951 0.00000 -0.00000 -0.00001 -0.00001 1.87950 A30 1.91680 0.00001 0.00005 -0.00000 0.00005 1.91685 A31 1.91397 0.00000 0.00005 0.00001 0.00006 1.91403 A32 1.89517 -0.00000 -0.00004 0.00001 -0.00004 1.89514 A33 1.91378 -0.00001 -0.00005 -0.00000 -0.00005 1.91373 A34 1.93111 0.00000 0.00003 -0.00001 0.00001 1.93112 A35 1.92709 0.00000 -0.00002 0.00001 -0.00001 1.92708 A36 1.90098 0.00000 0.00001 0.00000 0.00001 1.90099 A37 1.89439 0.00000 0.00002 -0.00000 0.00002 1.89441 A38 1.89586 -0.00000 0.00001 0.00000 0.00001 1.89587 A39 1.98501 0.00001 0.00002 0.00000 0.00002 1.98504 A40 2.14221 -0.00001 -0.00005 0.00000 -0.00005 2.14216 A41 2.15595 -0.00000 0.00003 -0.00001 0.00002 2.15597 A42 1.92910 0.00001 0.00006 0.00000 0.00006 1.92917 A43 2.11105 -0.00001 -0.00006 -0.00001 -0.00007 2.11098 A44 2.24269 -0.00001 0.00000 0.00001 0.00001 2.24270 A45 1.99034 -0.00001 -0.00006 0.00000 -0.00006 1.99028 A46 2.08529 0.00001 0.00003 0.00000 0.00003 2.08532 A47 2.20750 -0.00000 0.00003 -0.00000 0.00002 2.20752 A48 2.11676 -0.00001 -0.00004 0.00001 -0.00003 2.11673 A49 2.09135 0.00001 0.00006 -0.00002 0.00005 2.09139 A50 2.07508 0.00000 -0.00003 0.00001 -0.00002 2.07506 A51 2.10856 0.00001 0.00002 0.00000 0.00002 2.10858 A52 2.09495 -0.00000 0.00000 0.00000 0.00001 2.09496 A53 2.07949 -0.00000 -0.00002 -0.00000 -0.00003 2.07946 A54 2.09214 0.00001 0.00002 0.00000 0.00003 2.09217 A55 2.10305 -0.00000 -0.00000 0.00001 0.00000 2.10305 A56 2.08795 -0.00000 -0.00002 -0.00001 -0.00003 2.08792 A57 2.09471 -0.00000 -0.00003 0.00001 -0.00002 2.09470 A58 2.09832 0.00001 0.00007 -0.00000 0.00006 2.09839 A59 2.09015 -0.00001 -0.00004 -0.00001 -0.00005 2.09010 A60 2.09329 0.00000 0.00002 -0.00000 0.00002 2.09331 A61 2.08814 0.00000 0.00001 0.00000 0.00001 2.08816 A62 2.10175 -0.00000 -0.00003 -0.00000 -0.00003 2.10172 A63 2.10709 -0.00000 0.00000 -0.00000 0.00000 2.10710 A64 2.07832 0.00000 0.00001 0.00000 0.00001 2.07833 A65 2.09775 0.00000 -0.00001 -0.00000 -0.00002 2.09773 A66 2.10058 0.00001 0.00004 -0.00002 0.00002 2.10060 A67 2.13663 -0.00002 -0.00005 0.00000 -0.00005 2.13658 A68 2.04597 0.00001 0.00001 0.00001 0.00003 2.04600 A69 2.09020 -0.00001 -0.00001 -0.00001 -0.00001 2.09019 A70 2.08739 0.00000 0.00002 -0.00000 0.00001 2.08740 A71 2.10555 0.00000 -0.00001 0.00001 -0.00000 2.10555 A72 2.07182 0.00001 0.00002 0.00000 0.00002 2.07184 A73 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13703 -0.00000 -0.00002 0.00000 -0.00002 2.13702 A75 2.06502 0.00000 0.00001 0.00000 0.00001 2.06503 A76 2.09477 0.00000 0.00003 -0.00000 0.00003 2.09480 A77 2.12337 -0.00000 -0.00004 0.00000 -0.00004 2.12333 A78 2.07736 0.00001 0.00003 0.00001 0.00004 2.07739 A79 2.12436 -0.00001 -0.00003 -0.00001 -0.00004 2.12432 A80 2.08146 -0.00000 -0.00001 0.00000 -0.00000 2.08146 A81 2.07660 -0.00001 -0.00003 0.00001 -0.00002 2.07659 A82 2.05555 0.00002 0.00006 0.00001 0.00006 2.05562 A83 2.15076 -0.00001 -0.00003 -0.00002 -0.00005 2.15071 A84 3.14473 -0.00003 -0.00033 0.00002 -0.00031 3.14442 A85 3.14243 0.00000 0.00012 -0.00005 0.00007 3.14250 D1 -0.00071 0.00000 0.00009 -0.00003 0.00006 -0.00065 D2 3.13582 -0.00001 -0.00034 -0.00002 -0.00036 3.13546 D3 0.00633 -0.00000 -0.00006 0.00001 -0.00004 0.00628 D4 -3.10938 0.00000 -0.00009 0.00002 -0.00006 -3.10944 D5 1.14864 0.00001 -0.00031 0.00007 -0.00023 1.14841 D6 -0.95306 -0.00001 -0.00041 0.00006 -0.00035 -0.95341 D7 -3.03038 -0.00000 -0.00038 0.00005 -0.00033 -3.03071 D8 0.00649 -0.00000 -0.00005 -0.00000 -0.00005 0.00644 D9 3.07636 -0.00000 0.00005 0.00001 0.00006 3.07642 D10 -0.00875 -0.00000 -0.00001 0.00001 0.00000 -0.00874 D11 -3.14110 -0.00000 -0.00003 0.00003 -0.00000 -3.14110 D12 -3.07200 -0.00000 -0.00012 0.00001 -0.00012 -3.07211 D13 0.07884 -0.00000 -0.00014 0.00002 -0.00012 0.07871 D14 -1.41085 -0.00001 -0.00013 -0.00014 -0.00027 -1.41112 D15 2.73476 -0.00000 -0.00012 -0.00015 -0.00027 2.73449 D16 0.68408 0.00000 -0.00003 -0.00015 -0.00018 0.68390 D17 1.64431 -0.00001 -0.00001 -0.00013 -0.00014 1.64417 D18 -0.49327 -0.00000 -0.00000 -0.00014 -0.00014 -0.49341 D19 -2.54395 0.00000 0.00009 -0.00014 -0.00005 -2.54399 D20 -0.00243 0.00001 0.00009 -0.00001 0.00008 -0.00235 D21 3.13086 0.00000 -0.00001 0.00003 0.00002 3.13087 D22 -0.00257 -0.00001 -0.00010 0.00002 -0.00008 -0.00265 D23 -3.13570 -0.00000 0.00000 -0.00002 -0.00002 -3.13572 D24 0.00664 0.00000 0.00006 -0.00002 0.00004 0.00668 D25 3.13845 0.00000 0.00008 -0.00003 0.00005 3.13850 D26 -0.00515 -0.00000 -0.00010 0.00004 -0.00006 -0.00521 D27 3.14155 0.00001 0.00034 0.00003 0.00037 -3.14127 D28 0.01030 0.00000 0.00005 -0.00003 0.00003 0.01033 D29 3.14086 -0.00000 -0.00003 -0.00003 -0.00006 3.14081 D30 1.20675 -0.00000 -0.00009 -0.00012 -0.00020 1.20655 D31 -2.96029 0.00000 -0.00007 -0.00009 -0.00016 -2.96044 D32 -0.85131 -0.00000 -0.00005 -0.00009 -0.00014 -0.85145 D33 -2.96079 0.00000 -0.00003 -0.00011 -0.00014 -2.96093 D34 -0.84464 0.00000 -0.00001 -0.00009 -0.00010 -0.84474 D35 1.26433 0.00000 0.00001 -0.00009 -0.00008 1.26426 D36 -0.87796 -0.00000 -0.00013 -0.00010 -0.00023 -0.87819 D37 1.23819 0.00000 -0.00011 -0.00008 -0.00019 1.23800 D38 -2.93602 -0.00000 -0.00009 -0.00007 -0.00016 -2.93619 D39 -0.96050 0.00000 0.00017 -0.00002 0.00015 -0.96035 D40 1.16478 0.00001 0.00020 -0.00003 0.00017 1.16495 D41 -3.05627 -0.00000 0.00013 -0.00003 0.00009 -3.05617 D42 -3.07250 -0.00001 0.00013 -0.00002 0.00011 -3.07239 D43 -0.94722 0.00000 0.00016 -0.00003 0.00013 -0.94709 D44 1.11492 -0.00001 0.00009 -0.00004 0.00005 1.11497 D45 1.08619 0.00000 0.00015 -0.00002 0.00012 1.08632 D46 -3.07171 0.00001 0.00017 -0.00003 0.00014 -3.07157 D47 -1.00958 0.00000 0.00010 -0.00004 0.00007 -1.00951 D48 0.06428 0.00000 -0.00016 -0.00002 -0.00018 0.06410 D49 -3.07983 0.00001 0.00012 0.00004 0.00016 -3.07967 D50 2.15716 -0.00000 -0.00020 -0.00004 -0.00025 2.15691 D51 -0.98696 0.00000 0.00008 0.00001 0.00009 -0.98686 D52 -2.02257 0.00000 -0.00012 -0.00004 -0.00015 -2.02272 D53 1.11650 0.00001 0.00017 0.00002 0.00019 1.11669 D54 1.01079 -0.00000 0.00040 -0.00003 0.00037 1.01116 D55 3.10799 -0.00000 0.00041 -0.00004 0.00037 3.10836 D56 -1.07574 -0.00000 0.00042 -0.00003 0.00039 -1.07536 D57 -1.11596 0.00000 0.00043 -0.00002 0.00041 -1.11556 D58 0.98124 0.00000 0.00043 -0.00002 0.00040 0.98164 D59 3.08069 0.00000 0.00044 -0.00002 0.00042 3.08112 D60 3.08595 0.00000 0.00042 -0.00003 0.00039 3.08634 D61 -1.10003 -0.00000 0.00042 -0.00004 0.00038 -1.09965 D62 0.99943 0.00000 0.00043 -0.00003 0.00040 0.99983 D63 2.30227 0.00000 0.00058 -0.00012 0.00046 2.30273 D64 -0.84488 -0.00001 0.00010 -0.00011 -0.00001 -0.84488 D65 -1.84292 0.00000 0.00057 -0.00012 0.00044 -1.84247 D66 1.29312 -0.00001 0.00008 -0.00011 -0.00003 1.29310 D67 0.24984 0.00001 0.00063 -0.00010 0.00052 0.25036 D68 -2.89731 -0.00000 0.00015 -0.00009 0.00006 -2.89726 D69 -0.01064 0.00000 0.00002 0.00000 0.00002 -0.01062 D70 -3.14029 0.00000 0.00011 0.00000 0.00011 -3.14018 D71 3.10259 -0.00000 0.00005 -0.00001 0.00004 3.10263 D72 -0.02706 0.00000 0.00014 -0.00001 0.00013 -0.02693 D73 2.87893 0.00001 0.00122 -0.00003 0.00119 2.88012 D74 -0.26321 0.00000 0.00114 -0.00001 0.00113 -0.26208 D75 -0.27519 0.00000 0.00113 -0.00003 0.00109 -0.27409 D76 2.86586 0.00000 0.00104 -0.00001 0.00103 2.86689 D77 3.13002 -0.00000 0.00003 0.00000 0.00004 3.13006 D78 -0.03234 0.00000 0.00018 -0.00000 0.00018 -0.03216 D79 -0.01103 0.00000 0.00011 -0.00002 0.00010 -0.01094 D80 3.10980 0.00000 0.00026 -0.00002 0.00024 3.11004 D81 -3.13314 -0.00000 -0.00006 0.00000 -0.00006 -3.13320 D82 0.00085 -0.00000 -0.00011 -0.00000 -0.00011 0.00073 D83 0.00792 -0.00000 -0.00014 0.00002 -0.00012 0.00780 D84 -3.14128 -0.00000 -0.00019 0.00001 -0.00017 -3.14145 D85 0.00617 -0.00000 -0.00002 0.00001 -0.00001 0.00615 D86 3.13782 0.00000 0.00011 0.00000 0.00011 3.13793 D87 -3.11484 -0.00000 -0.00017 0.00001 -0.00016 -3.11500 D88 0.01681 0.00000 -0.00004 0.00001 -0.00003 0.01678 D89 3.14086 0.00000 -0.00001 0.00001 0.00001 3.14087 D90 0.00192 -0.00000 -0.00004 -0.00000 -0.00004 0.00188 D91 0.00912 -0.00000 -0.00014 0.00002 -0.00012 0.00900 D92 -3.12981 -0.00000 -0.00017 0.00000 -0.00017 -3.12998 D93 3.13926 -0.00000 -0.00002 -0.00001 -0.00003 3.13923 D94 -0.00003 0.00000 0.00006 -0.00000 0.00006 0.00003 D95 -0.00499 -0.00000 0.00001 0.00001 0.00002 -0.00497 D96 3.13890 0.00000 0.00010 0.00001 0.00011 3.13901 D97 0.00001 0.00000 0.00008 -0.00001 0.00006 0.00007 D98 -3.13390 0.00000 0.00013 -0.00001 0.00012 -3.13378 D99 3.13928 -0.00000 -0.00001 -0.00002 -0.00003 3.13925 D100 0.00537 -0.00000 0.00004 -0.00001 0.00003 0.00540 D101 3.13427 0.00001 0.00024 0.00006 0.00030 3.13457 D102 -0.01733 0.00000 0.00021 0.00005 0.00026 -0.01706 D103 -0.00493 -0.00000 -0.00003 0.00001 -0.00003 -0.00496 D104 3.12666 -0.00000 -0.00006 -0.00000 -0.00006 3.12660 D105 0.03274 -0.00000 -0.00012 -0.00003 -0.00015 0.03258 D106 -3.13442 -0.00000 -0.00013 -0.00007 -0.00020 -3.13462 D107 -3.11130 0.00001 0.00016 0.00002 0.00018 -3.11112 D108 0.00472 0.00000 0.00014 -0.00001 0.00013 0.00485 D109 -3.13947 0.00000 0.00001 -0.00001 -0.00000 -3.13947 D110 -0.00039 -0.00000 -0.00008 0.00001 -0.00008 -0.00047 D111 0.01224 0.00000 0.00003 -0.00000 0.00003 0.01227 D112 -3.13187 -0.00000 -0.00006 0.00002 -0.00004 -3.13192 D113 -3.13798 -0.00000 -0.00000 0.00001 0.00000 -3.13798 D114 -0.00492 -0.00000 -0.00002 0.00001 -0.00001 -0.00493 D115 0.00613 0.00000 0.00009 -0.00002 0.00008 0.00621 D116 3.13919 0.00000 0.00007 -0.00001 0.00006 3.13925 D117 -0.00629 0.00000 0.00001 0.00001 0.00003 -0.00627 D118 3.13001 -0.00000 -0.00007 -0.00000 -0.00007 3.12993 D119 -3.13921 0.00000 0.00004 0.00000 0.00004 -3.13916 D120 -0.00291 -0.00000 -0.00005 -0.00001 -0.00005 -0.00296 D121 3.11726 -0.00001 -0.00015 -0.00003 -0.00018 3.11708 D122 0.00095 -0.00000 -0.00014 0.00000 -0.00013 0.00082 D123 -0.01917 -0.00000 -0.00007 -0.00002 -0.00009 -0.01925 D124 -3.13548 -0.00000 -0.00005 0.00002 -0.00004 -3.13552 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004806 0.000006 NO RMS Displacement 0.000862 0.000004 NO Predicted change in Energy=-4.752456D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904985 8.064294 6.675691 2 9 0 -1.752090 11.004192 3.035843 3 9 0 2.296335 9.258793 -0.100018 4 8 0 1.182299 8.323113 4.443773 5 7 0 1.088853 11.261558 5.002158 6 7 0 2.345363 11.047040 5.440347 7 7 0 2.230156 12.965982 4.247761 8 7 0 -0.469179 7.321258 6.504808 9 7 0 3.560774 4.031837 12.060161 10 6 0 2.985800 12.095778 4.963104 11 6 0 1.043348 12.403350 4.290504 12 6 0 0.041193 10.303149 5.229381 13 6 0 0.060699 9.131445 4.219259 14 6 0 -1.251240 8.299377 4.378401 15 6 0 -1.236350 7.070965 3.468126 16 6 0 -1.416647 7.872526 5.805723 17 6 0 -2.172753 7.350964 8.051055 18 6 0 -0.872583 7.022507 7.785901 19 6 0 2.813048 4.542553 11.337315 20 6 0 0.073906 6.393683 8.712179 21 6 0 -0.174346 6.353332 10.086975 22 6 0 0.717555 5.746441 10.949450 23 6 0 1.888252 5.170096 10.448204 24 6 0 2.150181 5.213556 9.076932 25 6 0 1.249489 5.820080 8.221390 26 6 0 0.169082 9.642182 2.794995 27 6 0 1.207100 9.217000 1.972988 28 6 0 1.289301 9.684019 0.674076 29 6 0 0.369491 10.570371 0.144973 30 6 0 -0.666687 11.007038 0.957906 31 6 0 -0.744666 10.537898 2.253323 32 1 0 4.037216 12.242242 5.144334 33 1 0 0.133740 12.770101 3.844088 34 1 0 1.064421 7.914952 5.314807 35 1 0 -2.087822 8.945192 4.109628 36 1 0 -2.732560 7.191912 8.956090 37 1 0 -1.064032 6.817200 10.490100 38 1 0 0.522182 5.721163 12.011690 39 1 0 3.056725 4.769636 8.691750 40 1 0 1.444421 5.849662 7.159617 41 1 0 1.945723 8.532847 2.358665 42 1 0 0.472481 10.911534 -0.874148 43 1 0 -1.409199 11.707126 0.604453 44 1 0 -0.911010 10.826164 5.183053 45 1 0 0.174118 9.901063 6.231359 46 1 0 -0.369830 6.454999 3.699077 47 1 0 -2.138597 6.477973 3.608793 48 1 0 -1.178033 7.372867 2.423918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818782 0.000000 3 F 8.625009 5.410156 0.000000 4 O 4.664154 4.216763 4.771018 0.000000 5 N 5.382746 3.464620 5.612600 2.992488 0.000000 6 N 6.163522 4.751063 5.822017 3.125005 1.347904 7 N 7.502737 4.601701 5.714090 4.763682 2.185578 8 N 2.552343 5.219538 7.417940 2.824705 4.495708 9 N 9.330556 12.580882 13.296234 9.059888 10.401667 10 C 7.340787 5.230057 5.844574 4.213706 2.072644 11 C 6.332918 3.368425 5.543907 4.085478 1.346183 12 C 3.972939 2.918721 5.880377 2.416577 1.437975 13 C 3.996016 2.862492 4.865228 1.400641 2.491468 14 C 2.840366 3.060937 5.793272 2.434532 3.826176 15 C 3.749602 3.990380 5.477053 2.893030 5.031987 16 C 1.734580 4.194293 7.112366 2.968578 4.290546 17 C 1.713660 6.218954 9.489602 5.021347 5.935200 18 C 2.539399 6.260223 8.788101 4.133271 5.437463 19 C 8.174919 11.467681 12.382346 8.029502 9.394258 20 C 3.976433 7.537364 9.529054 4.813577 6.204078 21 C 4.692616 8.592918 10.877537 6.129132 7.179256 22 C 6.063024 9.816734 11.701278 7.012778 8.119400 23 C 6.751545 10.110977 11.320290 6.818583 8.210016 24 C 6.280714 9.233306 10.030040 5.663241 7.369431 25 C 4.968435 7.923029 9.064572 4.532116 6.324472 26 C 5.196096 2.367273 3.612934 2.342012 2.887893 27 C 6.352432 3.616700 2.342122 2.627628 3.656510 28 C 7.498995 4.070732 1.339461 4.009256 4.610976 29 C 7.723528 3.611985 2.343712 4.918384 4.958574 30 C 6.809022 2.344340 3.599315 4.772156 4.416183 31 C 5.508451 1.358186 4.052409 3.662859 3.382539 32 H 8.245875 6.284470 6.279719 4.899072 3.110433 33 H 6.276659 2.707037 5.706318 4.608123 2.128161 34 H 4.198868 4.761283 5.713480 0.969119 3.361267 35 H 2.833446 2.346319 6.086074 3.345493 4.031553 36 H 2.447652 7.109439 10.562900 6.080027 6.840964 37 H 4.415209 8.577311 11.375589 6.623582 7.382733 38 H 6.760816 10.660607 12.741896 8.029898 8.952689 39 H 7.103608 9.694517 9.900803 5.846877 7.722088 40 H 4.904703 7.334329 8.065372 3.682727 5.836923 41 H 6.510424 4.498882 2.587479 2.230354 3.894629 42 H 8.747234 4.499481 2.580169 5.956848 5.918902 43 H 7.236541 2.554084 4.496843 5.736531 5.077263 44 H 3.719116 2.312925 6.376092 3.345705 2.054689 45 H 3.612759 3.890822 6.708402 2.588787 2.049054 46 H 4.228129 4.800592 5.422436 2.540378 5.189295 47 H 3.536895 4.578681 6.415361 3.889740 5.936378 48 H 4.640906 3.726998 4.690224 3.248683 5.187293 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789173 6.651585 0.000000 9 N 9.721740 11.942491 7.610701 0.000000 10 C 1.318246 1.356454 6.091779 10.757600 0.000000 11 C 2.203851 1.314115 5.746176 11.695607 2.078488 12 C 2.430449 3.584107 3.283118 9.918486 3.457619 13 C 3.221839 4.405796 2.963322 9.986805 4.230459 14 C 4.648971 5.823607 2.467781 10.018823 5.719007 15 C 5.703288 6.883003 3.142075 10.299115 6.731289 16 C 4.935965 6.455208 1.300120 8.868123 6.158522 17 C 6.394540 8.085734 2.300854 7.743570 7.658940 18 C 5.661595 7.580918 1.375931 6.846026 6.970895 19 C 8.792116 11.025230 6.468952 1.158634 9.884918 20 C 6.125205 8.232592 2.455163 5.380107 7.419473 21 C 7.069015 9.143588 3.722329 4.820158 8.319631 22 C 7.816413 9.966061 4.862431 3.501063 9.016393 23 C 7.734730 9.966857 5.073002 2.586768 8.902584 24 C 6.876945 9.133860 4.233116 3.505124 8.061440 25 C 6.021316 8.235008 2.855523 4.824523 7.281180 26 C 3.702393 4.172075 4.422304 11.350016 4.319112 27 C 4.082557 4.502900 5.190486 11.583470 4.515742 28 C 5.068573 4.942441 6.532406 12.913160 5.204849 29 C 5.672060 5.102342 7.190800 13.960961 5.690898 30 C 5.400586 4.801282 6.662740 13.776245 5.528799 31 C 4.468180 4.327002 5.338332 12.531549 4.866855 32 H 2.092486 2.143154 6.809887 10.745530 1.076927 33 H 3.226183 2.143894 6.093672 12.474201 3.137061 34 H 3.386229 5.292489 2.029902 8.173749 4.614618 35 H 5.083474 5.901760 3.315728 10.920562 6.032930 36 H 7.280642 8.951916 3.338923 7.695933 8.525929 37 H 7.417245 9.360876 4.060847 5.622471 8.649405 38 H 8.652832 10.755611 5.819695 3.476955 9.817723 39 H 7.105170 9.360146 4.870881 3.484912 8.220716 40 H 5.548002 7.729056 2.501247 5.639040 6.798123 41 H 3.997204 4.827243 4.948757 10.816030 4.534240 42 H 6.587784 5.791730 8.259890 14.972112 6.464728 43 H 6.157786 5.301257 7.411724 14.657556 6.202008 44 H 3.273981 3.914144 3.771819 10.651495 4.104318 45 H 2.579393 4.189951 2.672826 8.938243 3.785604 46 H 5.611696 7.032346 2.938094 9.551392 6.684040 47 H 6.658593 7.847837 3.447460 10.482940 7.723557 48 H 5.917153 6.798904 4.142318 11.246153 6.789024 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702707 2.531729 1.561681 0.000000 15 C 5.857273 3.896299 2.547963 1.528992 0.000000 16 C 5.373623 2.892299 2.506850 1.498936 2.477775 17 C 7.071891 4.645298 4.779234 3.903468 4.685988 18 C 6.696421 4.258332 4.247301 3.658529 4.333342 19 C 10.704275 8.841635 8.905059 8.891493 9.204055 20 C 7.523770 5.235922 5.261354 4.916230 5.447529 21 C 8.466674 6.264482 6.496403 6.126550 6.741811 22 C 9.421366 7.344402 7.562088 7.319311 7.844891 23 C 9.536828 7.549568 7.604735 7.516071 7.880224 24 C 8.707933 6.719779 6.581244 6.570247 6.810085 25 C 7.670319 5.523586 5.328734 5.212401 5.507961 26 C 3.259592 2.525761 1.516947 2.515475 3.006576 27 C 3.943415 3.625349 2.523349 3.559702 3.579295 28 C 4.531425 4.763601 3.792509 4.700384 4.584068 29 C 4.582502 5.101998 4.331936 5.070118 5.086051 30 C 3.997514 4.386576 3.831888 4.401468 4.703019 31 C 3.290442 3.087005 2.547867 3.127866 3.706362 32 H 3.117407 4.442467 5.132787 6.640828 7.573789 33 H 1.077580 2.830805 3.658675 4.710736 5.873554 34 H 4.603841 2.599573 1.920297 2.527236 3.068565 35 H 4.668596 2.762353 2.159363 1.090498 2.156213 36 H 7.948852 5.591230 5.831093 4.937208 5.689553 37 H 8.607038 6.406912 6.778214 6.291642 7.028670 38 H 10.224477 8.199125 8.518507 8.249807 8.826488 39 H 9.038707 7.190354 6.928544 7.044331 7.142328 40 H 7.165437 5.052564 4.618494 4.582887 4.722841 41 H 4.418945 3.873269 2.715409 3.788722 3.673363 42 H 5.406018 6.148919 5.411199 6.114233 6.043626 43 H 4.481817 5.046261 4.675634 5.087277 5.452016 44 H 2.665272 1.087374 2.178345 2.673550 4.141055 45 H 3.283888 1.087797 2.157249 2.833813 4.199325 46 H 6.142453 4.161613 2.760309 2.154088 1.087939 47 H 6.760147 4.691455 3.500069 2.167305 1.088796 48 H 5.807274 4.235998 2.801839 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718649 6.598855 5.687406 0.000000 20 C 3.585556 2.530010 1.466033 4.221483 0.000000 21 C 4.709605 3.022230 2.496052 3.710363 1.397613 22 C 5.960955 4.396484 3.763632 2.447626 2.416317 23 C 6.306989 5.195601 4.259283 1.428137 2.793349 24 C 5.522064 4.930385 3.751821 2.449280 2.415918 25 C 4.142012 3.752914 2.477634 3.712921 1.397101 26 C 3.835453 6.193548 5.732094 10.294076 6.750916 27 C 4.835444 7.200583 6.552163 10.588680 7.394048 28 C 6.077620 8.476366 7.895280 11.935709 8.770097 29 C 6.520180 8.906948 8.515507 12.945041 9.535676 30 C 5.821421 8.120830 7.908248 12.713389 9.053192 31 C 4.491694 6.768284 6.556199 11.450782 7.717603 32 H 7.019720 8.422431 7.637384 9.956747 7.914732 33 H 5.498904 7.237785 7.041691 11.446383 8.022506 34 H 2.529525 4.276030 3.264161 7.120490 3.851950 35 H 2.116088 4.252484 4.323020 9.779633 5.689178 36 H 3.481332 1.075997 2.203986 6.591138 2.927954 37 H 4.814710 2.731868 2.718731 4.574226 2.152968 38 H 6.848463 5.060193 4.636395 2.663075 3.397059 39 H 6.161828 5.866957 4.619031 2.666451 3.396344 40 H 3.756424 4.016531 2.671386 4.586375 2.141196 41 H 4.860429 7.124745 6.299116 9.863613 6.960378 42 H 7.577932 9.966653 9.588022 13.970039 10.605069 43 H 6.461998 8.660891 8.591088 13.577658 9.806503 44 H 3.060614 4.679150 4.609132 9.551299 5.750798 45 H 2.612788 3.914345 3.434860 7.858013 4.297235 46 H 2.746483 4.795102 4.156555 8.492988 5.033076 47 H 2.700462 4.527358 4.398583 9.380548 5.562987 48 H 3.426836 5.714422 5.382091 10.167992 6.486014 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006713 9.053881 9.029214 7.937267 6.724694 27 C 8.714688 9.636457 9.416512 8.208714 7.112200 28 C 10.091502 11.018835 10.782756 9.556889 8.479007 29 C 10.813075 11.837574 11.731418 10.566277 9.411066 30 C 10.258620 11.376333 11.430808 10.364254 9.128771 31 C 8.899548 10.035874 10.144044 9.126357 7.864622 32 H 8.766197 9.322818 9.097490 8.272161 7.647474 33 H 8.957873 10.007937 10.220212 9.410104 8.289057 34 H 5.171730 6.047475 5.879175 4.757099 3.587612 35 H 6.790273 8.055142 8.380815 7.520630 6.149029 36 H 2.920030 4.238651 5.259852 5.269692 4.275327 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147284 1.080394 2.142608 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304924 9.114496 8.760824 7.496306 6.497337 42 H 11.888726 12.904871 12.773573 11.589029 10.452533 43 H 10.959297 12.127317 12.268063 11.252490 9.987175 44 H 6.678125 7.855389 8.218807 7.485622 6.241804 45 H 5.251057 6.310039 6.565217 5.828793 4.665948 46 H 6.391698 7.365621 7.231917 6.067368 4.845269 47 H 6.770573 7.910625 8.043855 7.063491 5.760903 48 H 7.795466 8.883874 8.868115 7.746110 6.474155 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398945 1.382764 0.000000 29 C 2.815016 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219403 5.217191 5.837701 6.421913 6.417056 33 H 3.299352 4.156638 4.572548 4.310202 3.475503 34 H 3.183459 3.589351 4.971575 5.853320 5.616077 35 H 2.703270 3.936447 4.873791 4.939441 4.025442 36 H 7.237571 8.269559 9.538224 9.933402 9.099119 37 H 8.289495 9.135550 10.493386 11.097879 10.419949 38 H 10.022302 10.652020 12.034708 12.820183 12.310159 39 H 8.176301 8.266917 9.568596 10.673197 10.610434 40 H 5.921117 6.188409 7.535821 8.523250 8.337657 41 H 2.139500 1.078135 2.143345 3.396534 3.861144 42 H 3.894344 3.393713 2.137986 1.079633 2.159455 43 H 3.399035 3.862465 3.373383 2.160341 1.079989 44 H 2.875975 4.168971 5.145555 5.204552 4.236068 45 H 3.446106 4.434943 5.672225 6.126193 5.453388 46 H 3.356474 3.618665 4.725454 5.487671 5.321955 47 H 3.999983 4.622966 5.535502 5.919145 5.450335 48 H 2.664996 3.048446 3.806718 4.220480 3.951944 31 32 33 34 35 31 C 0.000000 32 H 5.842014 0.000000 33 H 2.878343 4.148059 0.000000 34 H 4.418747 5.252810 5.157679 0.000000 35 H 2.790456 7.032584 4.431227 3.528524 0.000000 36 H 7.750769 9.266346 8.091009 5.310253 5.194022 37 H 9.043786 9.166843 9.002286 5.702545 6.803449 38 H 10.955892 10.101510 10.795746 7.067883 8.924633 39 H 9.443344 8.329787 9.800566 5.026532 8.055896 40 H 7.130454 7.186726 7.784799 2.795200 5.600132 41 H 3.357011 5.088605 4.841908 3.145992 4.416490 42 H 3.376703 7.120410 5.082397 6.901670 5.937985 43 H 2.127785 7.110577 3.742434 6.533515 4.513874 44 H 2.948573 5.147010 2.581322 3.520631 2.464788 45 H 4.132130 4.646102 3.732569 2.361640 3.245274 46 H 4.347501 7.416400 6.336807 2.607512 3.053049 47 H 4.501481 8.586346 6.694009 3.903167 2.518051 48 H 3.199114 7.636117 5.733041 3.698607 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.297298 0.000000 38 H 4.700334 2.456137 0.000000 39 H 6.281171 4.940366 4.283844 0.000000 40 H 4.740898 4.280255 4.940612 2.472531 0.000000 41 H 8.198198 8.838682 10.154453 7.450103 5.522674 42 H 10.988241 12.176640 13.891984 11.657942 9.545082 43 H 9.585837 11.034334 13.026398 11.553251 9.242467 44 H 5.546317 6.652815 8.645539 8.045831 5.849823 45 H 4.817928 5.401860 7.141774 6.379222 4.346169 46 H 5.810483 6.836015 8.392481 6.285579 3.953894 47 H 5.427345 6.972958 8.846535 7.466340 5.083418 48 H 6.717035 8.086102 9.876448 7.999731 5.623545 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940527 2.521894 0.000000 44 H 4.625731 6.213776 4.689122 0.000000 45 H 4.473070 7.183196 6.118074 1.769819 0.000000 46 H 3.387616 6.440851 6.183997 4.647810 4.310880 47 H 4.739937 6.824291 6.074711 4.784561 4.893265 48 H 3.332816 5.111124 4.706345 4.428248 4.766203 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766834 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395156 0.0704340 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3126102792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2728076712 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000815 -0.000159 0.000316 Rot= 1.000000 0.000010 -0.000014 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000305 -0.000001764 -0.000001657 2 9 -0.000000048 -0.000000714 -0.000000836 3 9 0.000002324 0.000001684 0.000001099 4 8 0.000000544 0.000000817 0.000000973 5 7 -0.000001057 -0.000000420 0.000000795 6 7 -0.000000838 0.000001854 0.000001256 7 7 -0.000001051 0.000001325 0.000001006 8 7 -0.000000131 -0.000000134 -0.000000894 9 7 -0.000001140 0.000000449 0.000001199 10 6 -0.000001727 0.000000472 0.000002390 11 6 -0.000001189 0.000000740 0.000001474 12 6 -0.000000680 -0.000000509 0.000000090 13 6 0.000000130 -0.000000124 -0.000000407 14 6 0.000000853 -0.000000065 -0.000000604 15 6 0.000001430 -0.000000288 -0.000001170 16 6 0.000000190 -0.000000904 -0.000001057 17 6 -0.000000807 -0.000001441 -0.000001392 18 6 -0.000000604 -0.000001148 -0.000000688 19 6 -0.000001437 0.000000358 -0.000000182 20 6 -0.000000682 -0.000000619 0.000000022 21 6 -0.000001076 -0.000000896 -0.000000700 22 6 -0.000001348 -0.000000678 -0.000000590 23 6 -0.000000963 -0.000000072 0.000000845 24 6 -0.000000176 0.000000196 0.000000880 25 6 -0.000000556 0.000000135 0.000000005 26 6 0.000000428 0.000000138 0.000000203 27 6 0.000001322 0.000001053 0.000000472 28 6 0.000002012 0.000001325 0.000000402 29 6 0.000001726 0.000000650 0.000000369 30 6 0.000000933 0.000000204 0.000000062 31 6 0.000000969 0.000000186 -0.000000322 32 1 -0.000001188 0.000001854 0.000002343 33 1 -0.000001415 0.000000282 0.000000438 34 1 0.000000423 0.000000136 0.000000186 35 1 0.000000665 -0.000001048 -0.000001072 36 1 -0.000001088 -0.000001950 -0.000001678 37 1 -0.000001779 -0.000001329 -0.000000975 38 1 -0.000001961 -0.000000942 -0.000000248 39 1 0.000000403 0.000000653 0.000000657 40 1 0.000000489 0.000000238 -0.000000107 41 1 0.000001732 0.000001033 0.000000798 42 1 0.000002040 0.000001060 0.000000262 43 1 0.000000849 0.000000059 -0.000000488 44 1 -0.000001028 -0.000000474 -0.000000209 45 1 -0.000000887 -0.000000093 0.000000056 46 1 0.000001971 -0.000000189 -0.000000462 47 1 0.000001696 -0.000000931 -0.000001564 48 1 0.000002033 -0.000000173 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000147 Search for a local minimum. Step number 244 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 DE= -4.74D-08 DEPred=-4.75D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 3.06D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00183 0.00281 0.00317 0.00468 Eigenvalues --- 0.00588 0.00721 0.00923 0.01077 0.01190 Eigenvalues --- 0.01429 0.01571 0.01654 0.01790 0.01859 Eigenvalues --- 0.01941 0.02000 0.02048 0.02098 0.02123 Eigenvalues --- 0.02168 0.02189 0.02206 0.02239 0.02275 Eigenvalues --- 0.02325 0.02363 0.02408 0.02517 0.02697 Eigenvalues --- 0.02946 0.03166 0.03677 0.04127 0.04315 Eigenvalues --- 0.04634 0.04666 0.04816 0.05126 0.05233 Eigenvalues --- 0.05414 0.05559 0.05607 0.05711 0.06219 Eigenvalues --- 0.07293 0.07978 0.08054 0.08834 0.10850 Eigenvalues --- 0.10931 0.12321 0.12892 0.12990 0.13643 Eigenvalues --- 0.13785 0.13966 0.14559 0.14755 0.14961 Eigenvalues --- 0.15108 0.15392 0.15589 0.15938 0.16291 Eigenvalues --- 0.16716 0.17070 0.17663 0.18290 0.19087 Eigenvalues --- 0.20164 0.20678 0.20828 0.21419 0.21778 Eigenvalues --- 0.22046 0.22255 0.22503 0.22874 0.23699 Eigenvalues --- 0.23905 0.24682 0.25563 0.25744 0.26117 Eigenvalues --- 0.26828 0.28342 0.29015 0.29809 0.30555 Eigenvalues --- 0.32242 0.33188 0.33983 0.34225 0.35610 Eigenvalues --- 0.36237 0.36890 0.37811 0.38344 0.40194 Eigenvalues --- 0.40472 0.41410 0.41664 0.42012 0.43534 Eigenvalues --- 0.43723 0.44449 0.45087 0.46078 0.46302 Eigenvalues --- 0.46808 0.47468 0.47691 0.48034 0.48592 Eigenvalues --- 0.48614 0.49130 0.49418 0.50178 0.51318 Eigenvalues --- 0.51541 0.52485 0.52958 0.53813 0.54888 Eigenvalues --- 0.55311 0.57732 0.58663 0.59722 0.60530 Eigenvalues --- 0.61516 0.63000 0.63486 0.64130 0.66360 Eigenvalues --- 0.70622 0.74218 1.31882 Eigenvalue 1 is 3.20D-07 Eigenvector: D13 D36 D33 D11 D38 1 -0.25329 -0.23514 -0.21618 -0.21581 -0.20382 D35 D30 D25 D37 D63 1 -0.18487 -0.18455 0.16615 -0.16584 0.16574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.21110307D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99854 0.00146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00001 0.00000 3.27789 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00001 0.00001 2.56661 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 -0.00000 -0.00001 -0.00001 2.64682 R6 1.83137 0.00000 0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 0.00000 -0.00000 -0.00001 -0.00001 2.54716 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 -0.00000 -0.00000 -0.00000 2.48331 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00001 0.00001 2.60014 R15 2.18950 0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 -0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05563 R21 2.95115 -0.00000 -0.00000 -0.00001 -0.00001 2.95114 R22 2.86661 0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00001 -0.00001 2.83257 R25 2.06074 -0.00000 -0.00000 -0.00001 -0.00001 2.06074 R26 2.05591 0.00000 -0.00000 -0.00000 -0.00000 2.05590 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 -0.00000 -0.00001 -0.00001 2.77039 R32 2.69879 -0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 -0.00000 -0.00000 -0.00001 2.64013 R35 2.61006 -0.00000 0.00000 0.00001 0.00001 2.61007 R36 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 -0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 -0.00000 -0.00001 -0.00001 1.86473 A3 1.91596 -0.00000 0.00000 -0.00000 0.00000 1.91596 A4 2.11967 0.00000 -0.00000 0.00001 0.00001 2.11968 A5 2.24492 0.00000 -0.00000 -0.00001 -0.00001 2.24491 A6 1.78092 0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78369 -0.00000 -0.00000 -0.00001 -0.00001 1.78368 A8 1.95956 0.00000 -0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01602 A10 2.11951 0.00000 -0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 -0.00000 0.00001 0.00001 1.92817 A13 2.13674 -0.00000 -0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 -0.00000 -0.00001 -0.00001 1.97404 A16 1.88671 -0.00000 -0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 0.00000 0.00001 0.00001 1.87852 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 -0.00000 -0.00000 0.00000 0.00000 1.89644 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 0.00000 0.00000 0.00001 0.00001 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 -0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 -0.00001 -0.00001 1.93790 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00001 0.00001 1.91928 A29 1.87950 -0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 -0.00000 -0.00000 -0.00001 -0.00001 1.91684 A31 1.91403 0.00000 -0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A33 1.91373 -0.00000 0.00000 -0.00001 -0.00001 1.91372 A34 1.93112 0.00000 -0.00000 0.00000 0.00000 1.93113 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 -0.00000 0.00000 0.00000 1.90100 A37 1.89441 0.00000 -0.00000 0.00001 0.00001 1.89442 A38 1.89587 -0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 -0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 0.00000 -0.00000 0.00001 0.00001 2.15598 A42 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 -0.00000 -0.00000 -0.00000 2.24269 A45 1.99028 -0.00000 0.00000 -0.00001 -0.00001 1.99027 A46 2.08532 0.00000 -0.00000 -0.00000 -0.00000 2.08532 A47 2.20752 -0.00000 -0.00000 0.00001 0.00001 2.20753 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 -0.00000 0.00001 0.00001 2.09140 A50 2.07506 0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 -0.00000 0.00000 0.00000 2.10858 A52 2.09496 -0.00000 -0.00000 0.00000 0.00000 2.09496 A53 2.07946 0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.606050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904996 8.064243 6.675671 2 9 0 -1.752104 11.004194 3.035861 3 9 0 2.296295 9.258813 -0.100045 4 8 0 1.182309 8.323120 4.443756 5 7 0 1.088890 11.261545 5.002145 6 7 0 2.345392 11.047033 5.440351 7 7 0 2.230202 12.965957 4.247726 8 7 0 -0.469168 7.321273 6.504820 9 7 0 3.560770 4.031867 12.060197 10 6 0 2.985831 12.095768 4.963103 11 6 0 1.043395 12.403325 4.290472 12 6 0 0.041213 10.303154 5.229374 13 6 0 0.060707 9.131446 4.219257 14 6 0 -1.251228 8.299386 4.378410 15 6 0 -1.236343 7.070974 3.468132 16 6 0 -1.416636 7.872525 5.805725 17 6 0 -2.172773 7.350911 8.051037 18 6 0 -0.872588 7.022489 7.785905 19 6 0 2.813039 4.542564 11.337341 20 6 0 0.073902 6.393674 8.712185 21 6 0 -0.174366 6.353315 10.086979 22 6 0 0.717530 5.746421 10.949463 23 6 0 1.888243 5.170099 10.448226 24 6 0 2.150191 5.213581 9.076957 25 6 0 1.249498 5.820093 8.221409 26 6 0 0.169073 9.642191 2.794995 27 6 0 1.207085 9.217021 1.972975 28 6 0 1.289272 9.684039 0.674060 29 6 0 0.369449 10.570387 0.144970 30 6 0 -0.666719 11.007052 0.957917 31 6 0 -0.744677 10.537908 2.253335 32 1 0 4.037244 12.242235 5.144344 33 1 0 0.133796 12.770054 3.844018 34 1 0 1.064435 7.914967 5.314791 35 1 0 -2.087810 8.945198 4.109642 36 1 0 -2.732592 7.191834 8.956060 37 1 0 -1.064064 6.817166 10.490098 38 1 0 0.522144 5.721127 12.011701 39 1 0 3.056751 4.769684 8.691787 40 1 0 1.444448 5.849683 7.159642 41 1 0 1.945718 8.532875 2.358643 42 1 0 0.472423 10.911558 -0.874149 43 1 0 -1.409239 11.707137 0.604473 44 1 0 -0.910981 10.826181 5.183036 45 1 0 0.174122 9.901075 6.231355 46 1 0 -0.369840 6.454995 3.699106 47 1 0 -2.138605 6.477998 3.608775 48 1 0 -1.177998 7.372880 2.423929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818786 0.000000 3 F 8.625008 5.410157 0.000000 4 O 4.664175 4.216766 4.771018 0.000000 5 N 5.382803 3.464643 5.612584 2.992468 0.000000 6 N 6.163573 4.751093 5.822039 3.125006 1.347901 7 N 7.502798 4.601727 5.714053 4.763659 2.185580 8 N 2.552343 5.219532 7.417957 2.824723 4.495700 9 N 9.330558 12.580883 13.296291 9.059917 10.401660 10 C 7.340840 5.230088 5.844591 4.213702 2.072640 11 C 6.332977 3.368446 5.543858 4.085446 1.346183 12 C 3.972990 2.918723 5.880370 2.416574 1.437975 13 C 3.996035 2.862499 4.865228 1.400636 2.491464 14 C 2.840362 3.060932 5.793270 2.434530 3.826171 15 C 3.749572 3.990375 5.477048 2.893025 5.031977 16 C 1.734583 4.194287 7.112368 2.968588 4.290555 17 C 1.713658 6.218958 9.489615 5.021378 5.935255 18 C 2.539401 6.260228 8.788127 4.133304 5.437492 19 C 8.174920 11.467684 12.382400 8.029533 9.394260 20 C 3.976433 7.537363 9.529084 4.813607 6.204093 21 C 4.692615 8.592916 10.877571 6.129165 7.179282 22 C 6.063027 9.816740 11.701326 7.012818 8.119427 23 C 6.751547 10.110982 11.320341 6.818618 8.210024 24 C 6.280714 9.233307 10.030085 5.663265 7.369418 25 C 4.968434 7.923032 9.064611 4.532143 6.324465 26 C 5.196102 2.367276 3.612936 2.342010 2.887886 27 C 6.352437 3.616700 2.342123 2.627629 3.656490 28 C 7.498998 4.070735 1.339459 4.009258 4.610965 29 C 7.723523 3.611984 2.343714 4.918385 4.958572 30 C 6.809018 2.344337 3.599316 4.772156 4.416187 31 C 5.508453 1.358190 4.052406 3.662856 3.382540 32 H 8.245925 6.284505 6.279756 4.899075 3.110428 33 H 6.276717 2.707028 5.706211 4.608068 2.128159 34 H 4.198888 4.761275 5.713480 0.969116 3.361240 35 H 2.833440 2.346310 6.086065 3.345488 4.031556 36 H 2.447650 7.109445 10.562913 6.080061 6.841032 37 H 4.415211 8.577311 11.375622 6.623620 7.382774 38 H 6.760821 10.660615 12.741947 8.029942 8.952727 39 H 7.103610 9.694520 9.900853 5.846897 7.722059 40 H 4.904709 7.334337 8.065411 3.682749 5.836905 41 H 6.510436 4.498881 2.587478 2.230355 3.894598 42 H 8.747225 4.499476 2.580177 5.956850 5.918898 43 H 7.236534 2.554082 4.496845 5.736531 5.077275 44 H 3.719188 2.312907 6.376065 3.345701 2.054689 45 H 3.612802 3.890810 6.708409 2.588802 2.049058 46 H 4.228077 4.800600 5.422473 2.540386 5.189290 47 H 3.536860 4.578654 6.415342 3.889748 5.936373 48 H 4.640886 3.726996 4.690191 3.248647 5.187262 6 7 8 9 10 6 N 0.000000 7 N 2.262277 0.000000 8 N 4.789167 6.651581 0.000000 9 N 9.721731 11.942491 7.610704 0.000000 10 C 1.318246 1.356455 6.091774 10.757593 0.000000 11 C 2.203848 1.314113 5.746166 11.695602 2.078481 12 C 2.430454 3.584107 3.283118 9.918491 3.457620 13 C 3.221851 4.405790 2.963325 9.986816 4.230468 14 C 4.648974 5.823600 2.467781 10.018827 5.719008 15 C 5.703290 6.882988 3.142082 10.299129 6.731288 16 C 4.935975 6.455218 1.300118 8.868125 6.158531 17 C 6.394592 8.085796 2.300855 7.743573 7.658994 18 C 5.661623 7.580952 1.375936 6.846024 6.970923 19 C 8.792116 11.025239 6.468955 1.158634 9.884921 20 C 6.125219 8.232613 2.455163 5.380109 7.419489 21 C 7.069040 9.143624 3.722327 4.820161 8.319659 22 C 7.816440 9.966101 4.862434 3.501062 9.016424 23 C 7.734736 9.966872 5.073006 2.586768 8.902593 24 C 6.876930 9.133850 4.233119 3.505125 8.061426 25 C 6.021309 8.235005 2.855527 4.824523 7.281174 26 C 3.702412 4.172062 4.422309 11.350036 4.319127 27 C 4.082571 4.502864 5.190501 11.583510 4.515749 28 C 5.068597 4.942411 6.532422 12.913205 5.204867 29 C 5.672090 5.102329 7.190807 13.960996 5.690926 30 C 5.400614 4.801281 6.662741 13.776265 5.528828 31 C 4.468200 4.326999 5.338330 12.531560 4.866874 32 H 2.092485 2.143152 6.809883 10.745520 1.076926 33 H 3.226180 2.143892 6.093656 12.474200 3.137055 34 H 3.386215 5.292461 2.029921 8.173778 4.614601 35 H 5.083480 5.901762 3.315721 10.920558 6.032936 36 H 7.280706 8.951996 3.338925 7.695938 8.525997 37 H 7.417284 9.360931 4.060845 5.622471 8.649448 38 H 8.652869 10.755665 5.819700 3.476952 9.817766 39 H 7.105137 9.360115 4.870887 3.484910 8.220682 40 H 5.547981 7.729037 2.501258 5.639036 6.798104 41 H 3.997206 4.827192 4.948781 10.816081 4.534231 42 H 6.587813 5.791714 8.259898 14.972153 6.464757 43 H 6.157817 5.301269 7.411722 14.657570 6.202042 44 H 3.273981 3.914138 3.771829 10.651507 4.104310 45 H 2.579403 4.189958 2.672823 8.938254 3.785610 46 H 5.611705 7.032342 2.938084 9.551392 6.684051 47 H 6.658601 7.847824 3.447493 10.482984 7.723560 48 H 5.917134 6.798865 4.142315 11.246153 6.789001 11 12 13 14 15 11 C 0.000000 12 C 2.509307 0.000000 13 C 3.417007 1.547131 0.000000 14 C 4.702695 2.531725 1.561675 0.000000 15 C 5.857253 3.896294 2.547955 1.528994 0.000000 16 C 5.373629 2.892311 2.506852 1.498933 2.477767 17 C 7.071949 4.645348 4.779255 3.903465 4.685966 18 C 6.696450 4.258362 4.247320 3.658533 4.333340 19 C 10.704278 8.841645 8.905072 8.891496 9.204065 20 C 7.523786 5.235940 5.261366 4.916229 5.447528 21 C 8.466703 6.264506 6.496418 6.126548 6.741807 22 C 9.421397 7.344429 7.562109 7.319316 7.844895 23 C 9.536837 7.549582 7.604750 7.516075 7.880234 24 C 8.707919 6.719779 6.581251 6.570250 6.810098 25 C 7.670311 5.523591 5.328743 5.212405 5.507972 26 C 3.259563 2.525752 1.516946 2.515469 3.006570 27 C 3.943364 3.625338 2.523348 3.559701 3.579295 28 C 4.531381 4.763595 3.792512 4.700384 4.584068 29 C 4.582472 5.101991 4.331938 5.070114 5.086046 30 C 3.997498 4.386569 3.831890 4.401463 4.703016 31 C 3.290427 3.086996 2.547868 3.127862 3.706359 32 H 3.117400 4.442468 5.132800 6.640832 7.573793 33 H 1.077581 2.830791 3.658635 4.710705 5.873507 34 H 4.603806 2.599561 1.920283 2.527228 3.068559 35 H 4.668595 2.762351 2.159359 1.090495 2.156210 36 H 7.948925 5.591287 5.831117 4.937205 5.689527 37 H 8.607085 6.406947 6.778234 6.291640 7.028663 38 H 10.224522 8.199160 8.518532 8.249812 8.826490 39 H 9.038675 7.190345 6.928548 7.044338 7.142350 40 H 7.165416 5.052564 4.618503 4.582898 4.722863 41 H 4.418884 3.873257 2.715407 3.788724 3.673368 42 H 5.405987 6.148910 5.411201 6.114228 6.043622 43 H 4.481817 5.046255 4.675637 5.087272 5.452013 44 H 2.665265 1.087372 2.178342 2.673553 4.141055 45 H 3.283887 1.087795 2.157251 2.833803 4.199320 46 H 6.142440 4.161612 2.760312 2.154083 1.087937 47 H 6.760128 4.691457 3.500064 2.167309 1.088796 48 H 5.807232 4.235977 2.801811 2.164202 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425953 0.000000 18 C 2.222535 1.366981 0.000000 19 C 7.718651 6.598858 5.687405 0.000000 20 C 3.585556 2.530013 1.466030 4.221484 0.000000 21 C 4.709604 3.022232 2.496046 3.710366 1.397614 22 C 5.960958 4.396489 3.763631 2.447627 2.416321 23 C 6.306992 5.195604 4.259282 1.428136 2.793351 24 C 5.522064 4.930386 3.751820 2.449279 2.415917 25 C 4.142014 3.752914 2.477633 3.712920 1.397098 26 C 3.835452 6.193560 5.732110 10.294097 6.750930 27 C 4.835448 7.200600 6.552188 10.588720 7.394075 28 C 6.077624 8.476381 7.895305 11.935753 8.770124 29 C 6.520177 8.906953 8.515523 12.945075 9.535693 30 C 5.821415 8.120832 7.908258 12.713409 9.053200 31 C 4.491689 6.768291 6.556209 11.450794 7.717609 32 H 7.019729 8.422483 7.637411 9.956748 7.914748 33 H 5.498902 7.237844 7.041718 11.446390 8.022522 34 H 2.529532 4.276063 3.264197 7.120522 3.851983 35 H 2.116081 4.252477 4.323018 9.779629 5.689171 36 H 3.481334 1.075997 2.203986 6.591143 2.927959 37 H 4.814710 2.731874 2.718727 4.574228 2.152971 38 H 6.848468 5.060201 4.636396 2.663075 3.397064 39 H 6.161831 5.866959 4.619032 2.666446 3.396344 40 H 3.756432 4.016535 2.671392 4.586369 2.141194 41 H 4.860438 7.124770 6.299150 9.863663 6.960414 42 H 7.577928 9.966655 9.588037 13.970078 10.605088 43 H 6.461991 8.660889 8.591094 13.577673 9.806507 44 H 3.060639 4.679215 4.609174 9.551317 5.750826 45 H 2.612793 3.914396 3.434893 7.858029 4.297257 46 H 2.746456 4.795053 4.156529 8.492983 5.033054 47 H 2.700469 4.527343 4.398600 9.380587 5.563010 48 H 3.426827 5.714404 5.382086 10.167989 6.486005 21 22 23 24 25 21 C 0.000000 22 C 1.381187 0.000000 23 C 2.405173 1.397839 0.000000 24 C 2.778975 2.417171 1.396742 0.000000 25 C 2.406671 2.780413 2.406076 1.382413 0.000000 26 C 8.006728 9.053904 9.029236 7.937283 6.724710 27 C 8.714716 9.636497 9.416551 8.208748 7.112232 28 C 10.091531 11.018876 10.782799 9.556927 8.479041 29 C 10.813093 11.837605 11.731451 10.566305 9.411092 30 C 10.258628 11.376352 11.430828 10.364270 9.128786 31 C 8.899554 10.035888 10.144057 9.126365 7.864631 32 H 8.766224 9.322849 9.097498 8.272145 7.647467 33 H 8.957906 10.007973 10.220223 9.410089 8.289047 34 H 5.171766 6.047517 5.879210 4.757125 3.587641 35 H 6.790264 8.055138 8.380812 7.520627 6.149026 36 H 2.920037 4.238658 5.259857 5.269694 4.275328 37 H 1.081307 2.128753 3.380931 3.860037 3.390231 38 H 2.142275 1.080354 2.148094 3.394239 3.860719 39 H 3.859348 3.394565 2.147282 1.080394 2.142610 40 H 3.382826 3.860288 3.387267 2.139812 1.079922 41 H 8.304963 9.114546 8.760874 7.496350 6.497378 42 H 11.888745 12.904903 12.773609 11.589062 10.452561 43 H 10.959300 12.127329 12.268078 11.252501 9.987186 44 H 6.678158 7.855425 8.218829 7.485631 6.241818 45 H 5.251084 6.310070 6.565238 5.828799 4.665958 46 H 6.391672 7.365605 7.231910 6.067367 4.845264 47 H 6.770591 7.910651 8.043891 7.063535 5.760943 48 H 7.795456 8.883869 8.868113 7.746108 6.474153 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398950 1.382766 0.000000 29 C 2.815018 2.423806 1.382615 0.000000 30 C 2.436442 2.783109 2.378412 1.387517 0.000000 31 C 1.389477 2.373335 2.712960 2.384855 1.379956 32 H 5.219427 5.217212 5.837735 6.421957 6.417096 33 H 3.299276 4.156536 4.572444 4.310107 3.475425 34 H 3.183449 3.589349 4.971575 5.853317 5.616070 35 H 2.703261 3.936440 4.873786 4.939432 4.025433 36 H 7.237585 8.269577 9.538239 9.933407 9.099121 37 H 8.289512 9.135579 10.493415 11.097896 10.419957 38 H 10.022329 10.652062 12.034752 12.820216 12.310180 39 H 8.176317 8.266952 9.568637 10.673229 10.610454 40 H 5.921134 6.188442 7.535856 8.523279 8.337677 41 H 2.139497 1.078134 2.143343 3.396532 3.861141 42 H 3.894346 3.393715 2.137989 1.079632 2.159452 43 H 3.399038 3.862464 3.373385 2.160341 1.079989 44 H 2.875951 4.168943 5.145529 5.204521 4.236036 45 H 3.446102 4.434946 5.672230 6.126191 5.453379 46 H 3.356495 3.618702 4.725493 5.487703 5.321980 47 H 3.999967 4.622957 5.535485 5.919116 5.450305 48 H 2.664969 3.048415 3.806693 4.220461 3.951936 31 32 33 34 35 31 C 0.000000 32 H 5.842041 0.000000 33 H 2.878274 4.148053 0.000000 34 H 4.418736 5.252799 5.157629 0.000000 35 H 2.790449 7.032592 4.431209 3.528513 0.000000 36 H 7.750777 9.266413 8.091087 5.310289 5.194015 37 H 9.043793 9.166886 9.002340 5.702585 6.803440 38 H 10.955908 10.101553 10.795797 7.067928 8.924630 39 H 9.443354 8.329750 9.800533 5.026552 8.055896 40 H 7.130467 7.186705 7.784773 2.795224 5.600138 41 H 3.357004 5.088611 4.841806 3.145994 4.416486 42 H 3.376700 7.120458 5.082300 6.901668 5.937974 43 H 2.127788 7.110621 3.742379 6.533507 4.513865 44 H 2.948543 5.147003 2.581312 3.520624 2.464792 45 H 4.132118 4.646109 3.732565 2.361646 3.245258 46 H 4.347521 7.416418 6.336767 2.607509 3.053042 47 H 4.501458 8.586356 6.693961 3.903182 2.518039 48 H 3.199104 7.636100 5.732969 3.698574 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.297311 0.000000 38 H 4.700344 2.456142 0.000000 39 H 6.281174 4.940366 4.283842 0.000000 40 H 4.740902 4.280256 4.940612 2.472527 0.000000 41 H 8.198224 8.838721 10.154507 7.450148 5.522714 42 H 10.988243 12.176656 13.892019 11.657980 9.545114 43 H 9.585835 11.034335 13.026412 11.553266 9.242485 44 H 5.546391 6.652860 8.645582 8.045831 5.849833 45 H 4.817986 5.401897 7.141812 6.379220 4.346173 46 H 5.810430 6.835985 8.392463 6.285592 3.953903 47 H 5.427323 6.972967 8.846558 7.466395 5.083473 48 H 6.717014 8.086092 9.876444 7.999736 5.623551 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940525 2.521888 0.000000 44 H 4.625708 6.213742 4.689092 0.000000 45 H 4.473077 7.183192 6.118063 1.769815 0.000000 46 H 3.387659 6.440887 6.184019 4.647811 4.310876 47 H 4.739940 6.824260 6.074677 4.784564 4.893270 48 H 3.332783 5.111110 4.706344 4.428234 4.766182 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766836 1.768458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395163 0.0704338 0.0655752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3112257256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2714231305 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000002 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 -0.000001479 -0.000002486 2 9 0.000001835 -0.000001371 -0.000001382 3 9 0.000003341 0.000001648 0.000000559 4 8 0.000001402 -0.000000171 0.000000420 5 7 -0.000004133 0.000000230 0.000000222 6 7 0.000000261 0.000003755 0.000002699 7 7 -0.000000351 0.000000526 0.000003940 8 7 0.000000241 -0.000001614 0.000001175 9 7 -0.000001602 0.000000119 0.000000653 10 6 0.000001283 -0.000000816 0.000001172 11 6 -0.000004453 0.000000390 -0.000001706 12 6 0.000000209 -0.000000885 -0.000001059 13 6 -0.000000815 0.000004408 -0.000000753 14 6 0.000000517 -0.000002935 -0.000002034 15 6 0.000000300 0.000000264 -0.000000486 16 6 -0.000001055 -0.000000792 0.000002260 17 6 0.000000732 -0.000002120 -0.000000401 18 6 -0.000001575 0.000001526 -0.000006514 19 6 -0.000000729 0.000000907 0.000000932 20 6 -0.000002149 -0.000000058 0.000003766 21 6 0.000000896 -0.000003616 0.000001880 22 6 -0.000001775 0.000000427 -0.000003486 23 6 -0.000002151 0.000000668 -0.000000091 24 6 -0.000000396 -0.000000384 0.000002996 25 6 0.000001858 -0.000000592 -0.000000737 26 6 0.000001224 0.000000412 -0.000000503 27 6 0.000002720 0.000000772 -0.000001610 28 6 -0.000001004 0.000002056 0.000002406 29 6 0.000002756 0.000000903 0.000000769 30 6 0.000002055 -0.000000572 0.000000097 31 6 -0.000004148 0.000001562 -0.000000390 32 1 -0.000000688 0.000001872 0.000002492 33 1 -0.000001277 0.000000873 0.000001691 34 1 0.000001457 -0.000001761 0.000002787 35 1 -0.000000569 0.000000439 -0.000001762 36 1 -0.000000999 -0.000002065 -0.000001774 37 1 -0.000001824 -0.000001114 -0.000001379 38 1 -0.000002302 -0.000000646 -0.000000484 39 1 0.000000175 0.000000570 0.000000087 40 1 0.000000176 0.000000640 -0.000001405 41 1 0.000002130 0.000000224 0.000001022 42 1 0.000002331 0.000000660 -0.000000308 43 1 0.000001003 -0.000000203 -0.000000021 44 1 -0.000001630 0.000000146 -0.000000312 45 1 -0.000000070 -0.000000611 0.000001208 46 1 0.000002909 -0.000001110 -0.000001007 47 1 0.000001826 -0.000000746 -0.000001149 48 1 0.000002362 -0.000000335 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006514 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003648 RMS 0.000000898 Search for a local minimum. Step number 245 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 DE= 3.50D-10 DEPred=-2.61D-11 R=-1.34D+01 Trust test=-1.34D+01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00001 0.00179 0.00241 0.00277 0.00338 Eigenvalues --- 0.00583 0.00653 0.00887 0.01056 0.01291 Eigenvalues --- 0.01441 0.01554 0.01693 0.01796 0.01861 Eigenvalues --- 0.01998 0.02015 0.02061 0.02116 0.02154 Eigenvalues --- 0.02180 0.02197 0.02221 0.02244 0.02269 Eigenvalues --- 0.02288 0.02371 0.02412 0.02432 0.02624 Eigenvalues --- 0.02940 0.03135 0.03654 0.04110 0.04349 Eigenvalues --- 0.04486 0.04742 0.04974 0.05243 0.05382 Eigenvalues --- 0.05483 0.05610 0.05647 0.06034 0.06509 Eigenvalues --- 0.07148 0.07895 0.08306 0.08708 0.10489 Eigenvalues --- 0.11791 0.12253 0.12826 0.13060 0.13587 Eigenvalues --- 0.13956 0.14408 0.14806 0.14920 0.15055 Eigenvalues --- 0.15325 0.15518 0.15707 0.15983 0.16444 Eigenvalues --- 0.17034 0.17418 0.18040 0.19114 0.19659 Eigenvalues --- 0.20132 0.20695 0.20853 0.21303 0.21532 Eigenvalues --- 0.21881 0.22219 0.22517 0.23388 0.23443 Eigenvalues --- 0.23971 0.24596 0.25401 0.26161 0.26259 Eigenvalues --- 0.27190 0.28811 0.29381 0.29571 0.30143 Eigenvalues --- 0.31650 0.33007 0.33895 0.35112 0.35542 Eigenvalues --- 0.35734 0.36778 0.37643 0.37991 0.39781 Eigenvalues --- 0.40578 0.41293 0.41754 0.42227 0.43398 Eigenvalues --- 0.43840 0.44523 0.44610 0.45446 0.45796 Eigenvalues --- 0.46575 0.47004 0.47713 0.47910 0.48379 Eigenvalues --- 0.48524 0.49015 0.49145 0.49660 0.50775 Eigenvalues --- 0.51372 0.52092 0.52691 0.53463 0.54652 Eigenvalues --- 0.55132 0.57698 0.58242 0.59631 0.60103 Eigenvalues --- 0.61170 0.63119 0.63235 0.64009 0.66311 Eigenvalues --- 0.70442 0.74207 1.31505 Eigenvalue 1 is 8.89D-06 Eigenvector: D5 D6 D7 A85 D14 1 -0.28181 -0.25721 -0.22919 -0.18770 0.17513 A18 D65 D4 D29 D114 1 0.17463 -0.16604 0.15567 -0.14859 0.14751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.23893805D-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= 1.00000000D-04 Quartic linear search produced a step of -0.91986. Iteration 1 RMS(Cart)= 0.00035017 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00001 0.00000 3.27789 R2 3.23835 0.00000 0.00000 -0.00002 -0.00002 3.23833 R3 2.56661 -0.00000 -0.00001 0.00002 0.00002 2.56662 R4 2.53121 0.00000 0.00000 -0.00001 -0.00000 2.53121 R5 2.64682 0.00000 0.00001 0.00008 0.00008 2.64690 R6 1.83136 0.00000 0.00000 0.00008 0.00009 1.83145 R7 2.54716 0.00000 0.00000 0.00006 0.00007 2.54723 R8 2.54392 0.00000 0.00000 -0.00001 -0.00001 2.54390 R9 2.71738 -0.00000 -0.00000 -0.00002 -0.00002 2.71736 R10 2.49112 -0.00000 -0.00000 -0.00004 -0.00004 2.49108 R11 2.56333 0.00000 -0.00000 0.00004 0.00004 2.56337 R12 2.48331 0.00000 0.00000 -0.00004 -0.00003 2.48328 R13 2.45687 -0.00000 0.00000 -0.00005 -0.00005 2.45682 R14 2.60014 -0.00000 -0.00001 -0.00002 -0.00003 2.60011 R15 2.18950 -0.00000 -0.00000 0.00001 0.00001 2.18951 R16 2.03510 0.00000 0.00000 0.00004 0.00004 2.03514 R17 2.03633 -0.00000 -0.00000 -0.00000 -0.00001 2.03633 R18 2.92365 0.00000 -0.00000 0.00011 0.00011 2.92376 R19 2.05484 0.00000 0.00000 0.00004 0.00005 2.05488 R20 2.05563 0.00000 0.00000 0.00004 0.00005 2.05568 R21 2.95114 0.00000 0.00001 -0.00003 -0.00002 2.95112 R22 2.86661 0.00000 0.00000 -0.00001 -0.00000 2.86661 R23 2.88938 0.00000 -0.00000 -0.00001 -0.00002 2.88936 R24 2.83257 0.00000 0.00001 0.00003 0.00004 2.83261 R25 2.06074 0.00000 0.00001 -0.00000 0.00001 2.06074 R26 2.05590 0.00000 0.00000 0.00002 0.00002 2.05592 R27 2.05753 0.00000 -0.00000 -0.00002 -0.00002 2.05750 R28 2.05704 0.00000 0.00000 0.00004 0.00004 2.05707 R29 2.58322 -0.00000 -0.00000 -0.00011 -0.00011 2.58311 R30 2.03334 -0.00000 -0.00000 -0.00006 -0.00006 2.03328 R31 2.77039 0.00000 0.00001 -0.00007 -0.00007 2.77033 R32 2.69879 -0.00000 0.00000 0.00006 0.00006 2.69885 R33 2.64111 -0.00000 -0.00000 -0.00001 -0.00001 2.64109 R34 2.64013 0.00000 0.00000 -0.00002 -0.00002 2.64011 R35 2.61007 -0.00000 -0.00001 -0.00004 -0.00005 2.61002 R36 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 0.00002 0.00002 2.64155 R38 2.04157 -0.00000 -0.00000 0.00002 0.00002 2.04159 R39 2.63946 -0.00000 -0.00000 0.00005 0.00005 2.63951 R40 2.61238 0.00000 0.00000 0.00002 0.00002 2.61240 R41 2.04165 0.00000 0.00000 0.00006 0.00006 2.04171 R42 2.04076 0.00000 0.00000 0.00002 0.00002 2.04078 R43 2.62798 0.00000 0.00000 0.00007 0.00007 2.62805 R44 2.62573 0.00000 0.00000 0.00001 0.00002 2.62575 R45 2.61305 -0.00000 -0.00000 0.00007 0.00007 2.61312 R46 2.03738 0.00000 0.00000 0.00003 0.00003 2.03741 R47 2.61276 -0.00000 -0.00000 0.00000 0.00000 2.61277 R48 2.62203 0.00000 -0.00000 0.00002 0.00002 2.62204 R49 2.04021 0.00000 0.00000 -0.00002 -0.00002 2.04019 R50 2.60774 -0.00000 -0.00000 -0.00007 -0.00007 2.60767 R51 2.04088 -0.00000 -0.00000 -0.00002 -0.00002 2.04086 A1 1.56068 -0.00000 -0.00000 -0.00002 -0.00002 1.56066 A2 1.86473 0.00000 0.00001 -0.00001 -0.00000 1.86473 A3 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A4 2.11968 -0.00000 -0.00001 -0.00001 -0.00002 2.11966 A5 2.24491 0.00000 0.00001 0.00001 0.00002 2.24493 A6 1.78092 0.00000 0.00000 -0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00001 0.00003 0.00003 1.78371 A8 1.95957 -0.00000 -0.00000 0.00001 0.00001 1.95957 A9 2.01602 -0.00000 -0.00000 -0.00002 -0.00002 2.01599 A10 2.11951 0.00000 0.00000 0.00004 0.00004 2.11955 A11 2.14763 0.00000 0.00000 -0.00002 -0.00002 2.14761 A12 1.92817 -0.00000 -0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 0.00000 0.00000 0.00001 0.00001 2.13675 A14 2.21824 0.00000 0.00000 -0.00000 0.00000 2.21824 A15 1.97404 0.00000 0.00000 0.00010 0.00010 1.97414 A16 1.88671 -0.00000 -0.00000 0.00001 0.00001 1.88673 A17 1.87852 -0.00000 -0.00001 0.00001 0.00001 1.87853 A18 1.92569 -0.00000 0.00000 -0.00028 -0.00028 1.92542 A19 1.89644 -0.00000 -0.00000 0.00007 0.00006 1.89650 A20 1.90079 0.00000 0.00000 0.00010 0.00010 1.90089 A21 1.92039 -0.00000 -0.00000 0.00010 0.00010 1.92048 A22 1.92719 -0.00000 -0.00001 0.00004 0.00003 1.92723 A23 1.86251 0.00000 -0.00000 -0.00011 -0.00011 1.86240 A24 1.90328 -0.00000 -0.00000 -0.00004 -0.00004 1.90324 A25 1.93790 0.00000 0.00001 -0.00006 -0.00005 1.93785 A26 1.91249 -0.00000 0.00000 0.00007 0.00007 1.91257 A27 1.93822 0.00000 0.00000 0.00011 0.00012 1.93833 A28 1.91928 -0.00000 -0.00001 0.00003 0.00002 1.91931 A29 1.87950 0.00000 -0.00000 0.00001 0.00001 1.87951 A30 1.91684 0.00000 0.00001 -0.00004 -0.00003 1.91681 A31 1.91403 -0.00000 0.00000 -0.00005 -0.00005 1.91398 A32 1.89513 0.00000 0.00000 -0.00007 -0.00007 1.89507 A33 1.91372 0.00000 0.00001 0.00002 0.00003 1.91375 A34 1.93113 -0.00000 -0.00000 -0.00000 -0.00001 1.93112 A35 1.92708 0.00000 0.00000 0.00001 0.00001 1.92709 A36 1.90100 -0.00000 -0.00000 0.00002 0.00002 1.90102 A37 1.89442 -0.00000 -0.00001 -0.00003 -0.00003 1.89438 A38 1.89587 0.00000 0.00000 -0.00003 -0.00003 1.89585 A39 1.98503 0.00000 0.00000 -0.00001 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2.09839 -0.00000 0.00000 0.00001 0.00002 2.09840 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 -0.00003 -0.00003 2.09328 A61 2.08815 0.00000 0.00000 -0.00001 -0.00001 2.08814 A62 2.10172 -0.00000 -0.00000 0.00004 0.00004 2.10176 A63 2.10710 -0.00000 -0.00000 0.00001 0.00001 2.10711 A64 2.07834 -0.00000 -0.00000 0.00002 0.00002 2.07836 A65 2.09772 0.00000 0.00001 -0.00004 -0.00003 2.09769 A66 2.10060 -0.00000 -0.00000 -0.00004 -0.00004 2.10056 A67 2.13658 0.00000 -0.00000 0.00005 0.00005 2.13663 A68 2.04600 0.00000 0.00000 -0.00001 -0.00001 2.04599 A69 2.09020 -0.00000 -0.00000 -0.00002 -0.00002 2.09017 A70 2.08740 0.00000 0.00000 -0.00001 -0.00001 2.08739 A71 2.10555 0.00000 0.00000 0.00003 0.00003 2.10558 A72 2.07184 -0.00000 -0.00000 0.00001 0.00000 2.07185 A73 2.07433 -0.00000 -0.00000 0.00001 0.00001 2.07433 A74 2.13701 0.00000 0.00000 -0.00002 -0.00001 2.13700 A75 2.06503 -0.00000 -0.00000 0.00001 0.00001 2.06504 A76 2.09480 -0.00000 -0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001604 0.000006 NO RMS Displacement 0.000350 0.000004 NO Predicted change in Energy=-6.427767D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905142 8.064167 6.675803 2 9 0 -1.751907 11.004369 3.035754 3 9 0 2.296334 9.258235 -0.099986 4 8 0 1.182193 8.322926 4.443712 5 7 0 1.088883 11.261563 5.002329 6 7 0 2.345315 11.047139 5.440890 7 7 0 2.230316 12.965908 4.248027 8 7 0 -0.469396 7.321086 6.504690 9 7 0 3.561094 4.032533 12.060230 10 6 0 2.985822 12.095843 4.963723 11 6 0 1.043513 12.403293 4.290582 12 6 0 0.041198 10.303173 5.229444 13 6 0 0.060628 9.131407 4.219307 14 6 0 -1.251403 8.299517 4.378455 15 6 0 -1.236926 7.071179 3.468086 16 6 0 -1.416830 7.872536 5.805755 17 6 0 -2.172813 7.350698 8.051030 18 6 0 -0.872700 7.022314 7.785796 19 6 0 2.813441 4.543019 11.337133 20 6 0 0.073862 6.393575 8.711996 21 6 0 -0.174398 6.353069 10.086780 22 6 0 0.717669 5.746473 10.949257 23 6 0 1.888497 5.170380 10.447995 24 6 0 2.150404 5.213887 9.076691 25 6 0 1.249552 5.820242 8.221183 26 6 0 0.169158 9.642192 2.795074 27 6 0 1.207203 9.216854 1.973121 28 6 0 1.289438 9.683745 0.674125 29 6 0 0.369662 10.570088 0.144941 30 6 0 -0.666442 11.006975 0.957865 31 6 0 -0.744464 10.537981 2.253294 32 1 0 4.037207 12.242401 5.145193 33 1 0 0.134013 12.769977 3.843896 34 1 0 1.064129 7.914413 5.314605 35 1 0 -2.087922 8.945482 4.109849 36 1 0 -2.732427 7.191702 8.956159 37 1 0 -1.064200 6.816704 10.489916 38 1 0 0.522393 5.721199 12.011527 39 1 0 3.057080 4.770166 8.691505 40 1 0 1.444482 5.849865 7.159402 41 1 0 1.945788 8.532701 2.358910 42 1 0 0.472780 10.911128 -0.874198 43 1 0 -1.408871 11.707081 0.604308 44 1 0 -0.911035 10.826154 5.182791 45 1 0 0.173949 9.901140 6.231491 46 1 0 -0.370522 6.454966 3.698859 47 1 0 -2.139306 6.478421 3.608794 48 1 0 -1.178659 7.373144 2.423874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819200 0.000000 3 F 8.625107 5.410186 0.000000 4 O 4.664279 4.216803 4.770881 0.000000 5 N 5.382944 3.464629 5.612921 2.992715 0.000000 6 N 6.163638 4.751182 5.822704 3.125468 1.347936 7 N 7.502938 4.601667 5.714580 4.763836 2.185551 8 N 2.552314 5.219666 7.417786 2.824723 4.495851 9 N 9.330505 12.580764 13.295805 9.059690 10.401185 10 C 7.340919 5.230149 5.845388 4.214070 2.072653 11 C 6.333180 3.368376 5.544190 4.085594 1.346176 12 C 3.973162 2.918763 5.880507 2.416738 1.437963 13 C 3.996144 2.862528 4.865260 1.400681 2.491585 14 C 2.840431 3.060976 5.793273 2.434584 3.826209 15 C 3.749456 3.990250 5.477068 2.893243 5.032157 16 C 1.734583 4.194467 7.112350 2.968659 4.290640 17 C 1.713649 6.219282 9.489522 5.021358 5.935327 18 C 2.539363 6.260404 8.787928 4.133244 5.437529 19 C 8.174881 11.467534 12.381775 8.029192 9.393757 20 C 3.976358 7.537412 9.528729 4.813423 6.203967 21 C 4.692503 8.593026 10.877256 6.129021 7.179195 22 C 6.062909 9.816710 11.700873 7.012561 8.119111 23 C 6.751475 10.110849 11.319752 6.818271 8.209578 24 C 6.280677 9.233127 10.029429 5.662866 7.368965 25 C 4.968388 7.922916 9.064072 4.531804 6.324145 26 C 5.196300 2.367265 3.612987 2.341946 2.887946 27 C 6.352581 3.616729 2.342155 2.627461 3.656629 28 C 7.499178 4.070764 1.339458 4.009129 4.611191 29 C 7.723738 3.611988 2.343718 4.918269 4.958794 30 C 6.809310 2.344326 3.599331 4.772075 4.416296 31 C 5.508799 1.358198 4.052423 3.662841 3.382591 32 H 8.246006 6.284607 6.280747 4.899536 3.110476 33 H 6.277006 2.706873 5.706327 4.608115 2.128158 34 H 4.198856 4.761412 5.713316 0.969163 3.361776 35 H 2.833493 2.346401 6.086233 3.345549 4.031482 36 H 2.447662 7.109785 10.562800 6.079975 6.840975 37 H 4.415053 8.577529 11.375425 6.623562 7.382828 38 H 6.760728 10.660620 12.741516 8.029704 8.952396 39 H 7.103632 9.694285 9.900091 5.846456 7.721532 40 H 4.904715 7.334185 8.064821 3.682363 5.836598 41 H 6.510501 4.498912 2.587556 2.230131 3.894693 42 H 8.747460 4.499517 2.580080 5.956696 5.919118 43 H 7.236899 2.554097 4.496824 5.736475 5.077387 44 H 3.719425 2.312703 6.375996 3.345742 2.054706 45 H 3.612850 3.890857 6.708609 2.589106 2.049071 46 H 4.228004 4.800520 5.422330 2.540670 5.189631 47 H 3.536613 4.578499 6.415397 3.889941 5.936462 48 H 4.640814 3.726769 4.690311 3.248916 5.187483 6 7 8 9 10 6 N 0.000000 7 N 2.262260 0.000000 8 N 4.789336 6.651690 0.000000 9 N 9.721033 11.941803 7.610746 0.000000 10 C 1.318225 1.356475 6.091914 10.756780 0.000000 11 C 2.203871 1.314096 5.746303 11.695096 2.078512 12 C 2.430463 3.584072 3.283260 9.918176 3.457613 13 C 3.222125 4.405879 2.963303 9.986584 4.230697 14 C 4.649148 5.823623 2.467739 10.018830 5.719153 15 C 5.703742 6.883161 3.142057 10.299481 6.731700 16 C 4.936088 6.455279 1.300091 8.868134 6.158627 17 C 6.394528 8.085849 2.300798 7.743487 7.658941 18 C 5.661574 7.580951 1.375919 6.846028 6.970867 19 C 8.791383 11.024542 6.468940 1.158641 9.884089 20 C 6.124973 8.232428 2.455119 5.380146 7.419227 21 C 7.068773 9.143485 3.722291 4.820092 8.319385 22 C 7.815907 9.965682 4.862377 3.500988 9.015855 23 C 7.734086 9.966278 5.072953 2.586808 8.901876 24 C 6.876327 9.133248 4.233065 3.505302 8.060754 25 C 6.020896 8.234586 2.855462 4.824667 7.280718 26 C 3.702685 4.172114 4.422276 11.349740 4.319380 27 C 4.082972 4.503039 5.190379 11.583081 4.516167 28 C 5.069099 4.942734 6.532315 12.912784 5.205438 29 C 5.672553 5.102676 7.190718 13.960622 5.691474 30 C 5.400908 4.801437 6.662722 13.775972 5.529156 31 C 4.468415 4.327020 5.338393 12.531347 4.867072 32 H 2.092507 2.143181 6.810069 10.744596 1.076949 33 H 3.226207 2.143874 6.093795 12.473810 3.137082 34 H 3.386939 5.292937 2.029787 8.173572 4.615233 35 H 5.083525 5.901703 3.315653 10.920486 6.032973 36 H 7.280451 8.951914 3.338824 7.695714 8.525756 37 H 7.417145 9.360968 4.060816 5.622351 8.649324 38 H 8.652280 10.755219 5.819669 3.476733 9.817134 39 H 7.104471 9.359392 4.870871 3.485174 8.219914 40 H 5.547652 7.728629 2.501213 5.639225 6.797718 41 H 3.997577 4.827323 4.948598 10.815560 4.534611 42 H 6.588264 5.792085 8.259787 14.971713 6.465312 43 H 6.158081 5.301417 7.411752 14.657332 6.202336 44 H 3.274028 3.914130 3.771997 10.651403 4.104338 45 H 2.579378 4.189937 2.673052 8.937981 3.785576 46 H 5.612352 7.032660 2.938133 9.551874 6.684640 47 H 6.658947 7.847910 3.447447 10.483496 7.723872 48 H 5.917687 6.799092 4.142321 11.246523 6.789523 11 12 13 14 15 11 C 0.000000 12 C 2.509303 0.000000 13 C 3.417072 1.547188 0.000000 14 C 4.702695 2.531726 1.561665 0.000000 15 C 5.857333 3.896379 2.548043 1.528985 0.000000 16 C 5.373713 2.892399 2.506882 1.498954 2.477748 17 C 7.072089 4.645460 4.779256 3.903468 4.685872 18 C 6.696516 4.258424 4.247260 3.658502 4.333321 19 C 10.703758 8.841299 8.904759 8.891425 9.204291 20 C 7.523685 5.235856 5.261193 4.916149 5.447560 21 C 8.466666 6.264464 6.496279 6.126465 6.741792 22 C 9.421114 7.344207 7.561859 7.319202 7.844948 23 C 9.536392 7.549261 7.604433 7.515969 7.880383 24 C 8.707446 6.719441 6.580905 6.570147 6.810286 25 C 7.669983 5.523340 5.328449 5.212306 5.508116 26 C 3.259559 2.525753 1.516944 2.515525 3.006680 27 C 3.943452 3.625368 2.523348 3.559759 3.579471 28 C 4.531576 4.763688 3.792541 4.700428 4.584129 29 C 4.582691 5.102088 4.331946 5.070107 5.085939 30 C 3.997581 4.386625 3.831891 4.401470 4.702887 31 C 3.290409 3.087048 2.547907 3.127942 3.706340 32 H 3.117443 4.442498 5.133101 6.641055 7.574345 33 H 1.077578 2.830809 3.658621 4.710642 5.873415 34 H 4.604247 2.599964 1.920355 2.527127 3.068474 35 H 4.668512 2.762240 2.159356 1.090497 2.156170 36 H 7.948963 5.591301 5.831070 4.937211 5.689463 37 H 8.607217 6.407023 6.778173 6.291561 7.028563 38 H 10.224233 8.198944 8.518300 8.249719 8.826553 39 H 9.038098 7.189963 6.928182 7.044270 7.142636 40 H 7.165076 5.052315 4.618195 4.582822 4.723068 41 H 4.418930 3.873242 2.715392 3.788796 3.673689 42 H 5.406223 6.149010 5.411199 6.114220 6.043487 43 H 4.481910 5.046340 4.675654 5.087286 5.451823 44 H 2.665269 1.087397 2.178210 2.673332 4.140804 45 H 3.283906 1.087819 2.157363 2.833826 4.199483 46 H 6.142656 4.161838 2.760451 2.154106 1.087948 47 H 6.760124 4.691463 3.500110 2.167288 1.088784 48 H 5.807327 4.236076 2.801946 2.164219 1.088557 16 17 18 19 20 16 C 0.000000 17 C 2.425920 0.000000 18 C 2.222503 1.366923 0.000000 19 C 7.718616 6.598808 5.687401 0.000000 20 C 3.585488 2.529923 1.465994 4.221516 0.000000 21 C 4.709522 3.022119 2.496005 3.710370 1.397607 22 C 5.960859 4.396378 3.763579 2.447654 2.416312 23 C 6.306919 5.195523 4.259245 1.428170 2.793349 24 C 5.522011 4.930329 3.751797 2.449343 2.415925 25 C 4.141956 3.752842 2.477598 3.712977 1.397088 26 C 3.835523 6.193613 5.732062 10.293715 6.750745 27 C 4.835475 7.200557 6.552038 10.588176 7.393768 28 C 6.077663 8.476380 7.895184 11.935217 8.769847 29 C 6.520211 8.907013 8.515446 12.944604 9.535470 30 C 5.821496 8.120991 7.908268 12.713045 9.053069 31 C 4.491843 6.768508 6.556290 11.450519 7.717551 32 H 7.019870 8.422410 7.637360 9.955813 7.914477 33 H 5.498993 7.238094 7.041852 11.445994 8.022501 34 H 2.529454 4.275931 3.264036 7.120200 3.851732 35 H 2.116052 4.252464 4.322954 9.779504 5.689051 36 H 3.481289 1.075967 2.203866 6.590995 2.927777 37 H 4.814613 2.731728 2.718679 4.574223 2.152957 38 H 6.848390 5.060132 4.636376 2.663047 3.397083 39 H 6.161828 5.866952 4.619053 2.666516 3.396390 40 H 3.756416 4.016506 2.671392 4.586430 2.141207 41 H 4.860428 7.124622 6.298908 9.863006 6.960006 42 H 7.577957 9.966721 9.587945 13.969543 10.604836 43 H 6.462109 8.661140 8.591175 13.577380 9.806450 44 H 3.060682 4.679495 4.609371 9.551200 5.750919 45 H 2.612865 3.914431 3.434964 7.857733 4.297201 46 H 2.746502 4.794995 4.156576 8.493315 5.033169 47 H 2.700400 4.527190 4.398574 9.380976 5.563091 48 H 3.426840 5.714344 5.382091 10.168218 6.486050 21 22 23 24 25 21 C 0.000000 22 C 1.381162 0.000000 23 C 2.405154 1.397851 0.000000 24 C 2.778978 2.417205 1.396768 0.000000 25 C 2.406655 2.780419 2.406089 1.382424 0.000000 26 C 8.006580 9.053628 9.028866 7.936872 6.724374 27 C 8.714445 9.636089 9.416029 8.208172 7.111754 28 C 10.091298 11.018501 10.782294 9.556360 8.478581 29 C 10.812928 11.837297 11.731011 10.565798 9.410681 30 C 10.258559 11.376140 11.430490 10.363871 9.128473 31 C 8.899549 10.035744 10.143803 9.126061 7.864404 32 H 8.765907 9.322209 9.096711 8.271440 7.647017 33 H 8.957981 10.007818 10.219893 9.409701 8.288781 34 H 5.171595 6.047256 5.878860 4.756693 3.587218 35 H 6.790132 8.054968 8.380656 7.520488 6.148897 36 H 2.919781 4.238430 5.259682 5.269565 4.275190 37 H 1.081307 2.128719 3.380911 3.860040 3.390212 38 H 2.142295 1.080365 2.148087 3.394267 3.860736 39 H 3.859381 3.394623 2.147327 1.080425 2.142667 40 H 3.382828 3.860304 3.387284 2.139812 1.079932 41 H 8.304575 9.114023 8.760239 7.495665 6.496801 42 H 11.888557 12.904562 12.773116 11.588494 10.452103 43 H 10.959318 12.127200 12.267814 11.252168 9.986935 44 H 6.678340 7.855441 8.218730 7.485480 6.241724 45 H 5.251039 6.309850 6.564958 5.828541 4.665783 46 H 6.391743 7.365758 7.232161 6.067654 4.845505 47 H 6.770589 7.910780 8.044180 7.063891 5.761222 48 H 7.795461 8.883933 8.868265 7.746291 6.474295 26 27 28 29 30 26 C 0.000000 27 C 1.390704 0.000000 28 C 2.398996 1.382802 0.000000 29 C 2.815031 2.423831 1.382616 0.000000 30 C 2.436431 2.783132 2.378427 1.387526 0.000000 31 C 1.389485 2.373368 2.712978 2.384840 1.379920 32 H 5.219765 5.217748 5.838441 6.422619 6.417500 33 H 3.299137 4.156467 4.572448 4.310141 3.475353 34 H 3.183430 3.589197 4.971454 5.853231 5.616048 35 H 2.703414 3.936635 4.873992 4.939591 4.025588 36 H 7.237614 8.269507 9.538226 9.933479 9.099302 37 H 8.289460 9.135415 10.493298 11.097854 10.420009 38 H 10.022074 10.651674 12.034401 12.819942 12.310004 39 H 8.175856 8.266303 9.567977 10.672631 10.609976 40 H 5.920772 6.187926 7.535349 8.522816 8.337316 41 H 2.139538 1.078150 2.143408 3.396583 3.861179 42 H 3.894348 3.393695 2.137921 1.079623 2.159507 43 H 3.399029 3.862476 3.373372 2.160313 1.079978 44 H 2.875722 4.168784 5.145411 5.204391 4.235861 45 H 3.446162 4.435039 5.672379 6.126327 5.453463 46 H 3.356559 3.618758 4.725410 5.487479 5.321785 47 H 4.000073 4.623155 5.535582 5.919031 5.450188 48 H 2.665141 3.048734 3.806836 4.220341 3.951743 31 32 33 34 35 31 C 0.000000 32 H 5.842302 0.000000 33 H 2.878114 4.148087 0.000000 34 H 4.418794 5.253510 5.157964 0.000000 35 H 2.790650 7.032696 4.431082 3.528451 0.000000 36 H 7.750998 9.266119 8.091283 5.310090 5.194021 37 H 9.043898 9.166712 9.002597 5.702508 6.803306 38 H 10.955794 10.100818 10.795661 7.067703 8.924476 39 H 9.442986 8.328942 9.800031 5.026092 8.055798 40 H 7.130204 7.186360 7.784462 2.794692 5.600044 41 H 3.357046 5.089133 4.841716 3.145749 4.416673 42 H 3.376704 7.121130 5.082371 6.901542 5.938155 43 H 2.127766 7.110975 3.742349 6.533525 4.514018 44 H 2.948346 5.147063 2.581320 3.520920 2.464386 45 H 4.132202 4.646106 3.732617 2.362241 3.245106 46 H 4.347471 7.417166 6.336793 2.607459 3.053039 47 H 4.501443 8.586809 6.693797 3.903057 2.517952 48 H 3.199034 7.636785 5.732833 3.698566 2.478209 36 37 38 39 40 36 H 0.000000 37 H 2.296958 0.000000 38 H 4.700160 2.456157 0.000000 39 H 6.281104 4.940400 4.283883 0.000000 40 H 4.740826 4.280256 4.940640 2.472562 0.000000 41 H 8.198029 8.838436 10.153995 7.449389 5.522105 42 H 10.988330 12.176605 13.891715 11.657302 9.544596 43 H 9.586128 11.034484 13.026328 11.552847 9.242178 44 H 5.546622 6.653174 8.645629 8.045620 5.849692 45 H 4.817872 5.401940 7.141578 6.378950 4.346044 46 H 5.810385 6.835971 8.392625 6.285978 3.954205 47 H 5.427234 6.972814 8.846691 7.466894 5.083840 48 H 6.716983 8.086023 9.876517 8.000011 5.623741 41 42 43 44 45 41 H 0.000000 42 H 4.275471 0.000000 43 H 4.940552 2.521930 0.000000 44 H 4.625545 6.213637 4.688964 0.000000 45 H 4.473133 7.183327 6.118164 1.769918 0.000000 46 H 3.387881 6.440605 6.183779 4.647740 4.311239 47 H 4.740282 6.824156 6.074484 4.784234 4.893331 48 H 3.333311 5.110955 4.706042 4.427926 4.766367 46 47 48 46 H 0.000000 47 H 1.771231 0.000000 48 H 1.766840 1.768448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394882 0.0704377 0.0655780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3005201543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2607181022 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000269 -0.000090 0.000133 Rot= 1.000000 0.000003 0.000002 -0.000006 Ang= 0.00 deg. B after Tr= 0.000283 -0.000093 0.000139 Rot= 1.000000 0.000003 0.000003 -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. SCF Done: E(RPW6B95D3) = -1797.53872174 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005951 0.000008793 -0.000006906 2 9 0.000002301 0.000000642 -0.000006077 3 9 0.000007098 0.000008421 0.000003991 4 8 -0.000031102 -0.000007985 0.000053225 5 7 0.000014534 -0.000015949 0.000016555 6 7 -0.000027869 -0.000008619 0.000001111 7 7 0.000020950 0.000020411 0.000016213 8 7 0.000031295 0.000010531 0.000005934 9 7 -0.000007215 0.000005576 -0.000017576 10 6 0.000005000 0.000016565 -0.000021115 11 6 0.000000201 -0.000012120 -0.000008805 12 6 -0.000026622 -0.000025120 -0.000008646 13 6 0.000043916 0.000007835 0.000009694 14 6 -0.000020885 -0.000000513 0.000008220 15 6 0.000022342 0.000006104 -0.000021762 16 6 -0.000006924 -0.000002456 -0.000025825 17 6 -0.000030212 0.000017604 0.000003893 18 6 0.000025860 -0.000019649 -0.000017832 19 6 -0.000015891 0.000010747 0.000009613 20 6 0.000009017 -0.000015293 0.000010329 21 6 -0.000009732 0.000019055 0.000004804 22 6 0.000021780 -0.000021093 0.000011560 23 6 0.000019712 -0.000008785 -0.000014080 24 6 0.000003100 -0.000004059 0.000021491 25 6 0.000020924 -0.000011049 -0.000007067 26 6 0.000018282 -0.000010699 -0.000030889 27 6 -0.000013259 0.000018250 -0.000008810 28 6 -0.000016388 -0.000017143 0.000032053 29 6 0.000022711 -0.000000685 0.000013328 30 6 0.000011414 0.000006048 -0.000035508 31 6 -0.000009469 -0.000020474 0.000033219 32 1 -0.000017145 -0.000002105 0.000000437 33 1 -0.000002573 0.000000898 0.000000652 34 1 0.000004465 0.000023864 -0.000031472 35 1 0.000003517 0.000003925 -0.000006473 36 1 -0.000020924 -0.000005915 0.000010119 37 1 -0.000001087 -0.000000638 -0.000000755 38 1 -0.000007308 -0.000002100 -0.000009985 39 1 -0.000019801 0.000009079 0.000005722 40 1 -0.000002116 0.000003129 0.000006255 41 1 -0.000009119 0.000005071 -0.000007564 42 1 -0.000008950 0.000005392 -0.000006722 43 1 -0.000005879 0.000005366 0.000000401 44 1 0.000017292 0.000001222 0.000018903 45 1 -0.000005341 0.000003914 -0.000016102 46 1 -0.000003078 0.000001965 0.000000216 47 1 -0.000003149 -0.000006306 0.000001909 48 1 0.000002276 -0.000001654 0.000010124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053225 RMS 0.000015368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056309 RMS 0.000009889 Search for a local minimum. Step number 246 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 DE= 5.97D-08 DEPred=-6.43D-10 R=-9.29D+01 Trust test=-9.29D+01 RLast= 1.59D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00161 0.00203 0.00258 0.00305 0.00556 Eigenvalues --- 0.00653 0.00709 0.01040 0.01259 0.01439 Eigenvalues --- 0.01552 0.01627 0.01775 0.01850 0.01953 Eigenvalues --- 0.02012 0.02031 0.02066 0.02125 0.02168 Eigenvalues --- 0.02184 0.02207 0.02222 0.02268 0.02285 Eigenvalues --- 0.02356 0.02404 0.02429 0.02496 0.02812 Eigenvalues --- 0.02941 0.03591 0.03877 0.04177 0.04365 Eigenvalues --- 0.04633 0.04762 0.04959 0.05253 0.05384 Eigenvalues --- 0.05531 0.05606 0.05687 0.06069 0.06877 Eigenvalues --- 0.07861 0.08174 0.08321 0.08821 0.10796 Eigenvalues --- 0.11984 0.12684 0.12994 0.13584 0.13645 Eigenvalues --- 0.14058 0.14416 0.14827 0.14916 0.15060 Eigenvalues --- 0.15325 0.15567 0.15707 0.16070 0.16475 Eigenvalues --- 0.17049 0.17530 0.18535 0.19129 0.19872 Eigenvalues --- 0.20179 0.20751 0.21022 0.21472 0.21749 Eigenvalues --- 0.22158 0.22472 0.22610 0.23397 0.23471 Eigenvalues --- 0.23966 0.24618 0.25349 0.26124 0.26287 Eigenvalues --- 0.27249 0.28964 0.29368 0.29597 0.30372 Eigenvalues --- 0.31967 0.33745 0.33986 0.35101 0.35467 Eigenvalues --- 0.35729 0.36871 0.37586 0.39783 0.40331 Eigenvalues --- 0.41239 0.41601 0.42038 0.42855 0.43797 Eigenvalues --- 0.43817 0.44559 0.44780 0.45526 0.46152 Eigenvalues --- 0.46686 0.47575 0.47638 0.48083 0.48457 Eigenvalues --- 0.48772 0.49059 0.49194 0.49651 0.50751 Eigenvalues --- 0.51727 0.52059 0.52688 0.53412 0.54649 Eigenvalues --- 0.55252 0.57705 0.58436 0.59690 0.60384 Eigenvalues --- 0.61118 0.63097 0.63256 0.64038 0.66294 Eigenvalues --- 0.70544 0.74217 1.31676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.20435861D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00259 1.00259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034594 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 -0.00000 -0.00000 -0.00001 3.27788 R2 3.23833 0.00001 0.00002 0.00000 0.00002 3.23835 R3 2.56662 -0.00000 -0.00002 -0.00001 -0.00002 2.56660 R4 2.53121 -0.00000 0.00000 0.00000 0.00001 2.53121 R5 2.64690 -0.00003 -0.00008 0.00001 -0.00008 2.64683 R6 1.83145 -0.00004 -0.00009 0.00001 -0.00008 1.83137 R7 2.54723 -0.00003 -0.00007 0.00001 -0.00006 2.54717 R8 2.54390 0.00001 0.00001 0.00000 0.00001 2.54392 R9 2.71736 -0.00000 0.00002 -0.00000 0.00002 2.71738 R10 2.49108 0.00002 0.00004 -0.00000 0.00004 2.49112 R11 2.56337 -0.00001 -0.00004 0.00000 -0.00004 2.56333 R12 2.48328 0.00002 0.00003 0.00000 0.00004 2.48332 R13 2.45682 0.00003 0.00005 0.00000 0.00005 2.45687 R14 2.60011 0.00002 0.00003 -0.00001 0.00002 2.60013 R15 2.18951 -0.00002 -0.00001 -0.00000 -0.00001 2.18950 R16 2.03514 -0.00002 -0.00004 0.00000 -0.00004 2.03510 R17 2.03633 0.00000 0.00001 0.00000 0.00001 2.03633 R18 2.92376 -0.00003 -0.00011 -0.00000 -0.00011 2.92365 R19 2.05488 -0.00002 -0.00005 0.00000 -0.00004 2.05484 R20 2.05568 -0.00002 -0.00005 0.00000 -0.00004 2.05564 R21 2.95112 -0.00001 0.00002 0.00001 0.00003 2.95115 R22 2.86661 0.00001 0.00000 0.00000 0.00001 2.86662 R23 2.88936 0.00000 0.00002 -0.00000 0.00001 2.88938 R24 2.83261 -0.00001 -0.00004 0.00001 -0.00003 2.83258 R25 2.06074 0.00000 -0.00001 0.00001 -0.00000 2.06074 R26 2.05592 -0.00000 -0.00002 0.00000 -0.00002 2.05591 R27 2.05750 0.00001 0.00002 0.00000 0.00002 2.05753 R28 2.05707 -0.00001 -0.00004 0.00000 -0.00003 2.05704 R29 2.58311 0.00006 0.00011 -0.00000 0.00011 2.58322 R30 2.03328 0.00002 0.00006 -0.00000 0.00006 2.03334 R31 2.77033 0.00003 0.00007 0.00001 0.00007 2.77040 R32 2.69885 -0.00003 -0.00006 -0.00000 -0.00006 2.69879 R33 2.64109 0.00001 0.00001 -0.00000 0.00001 2.64111 R34 2.64011 0.00001 0.00002 0.00001 0.00002 2.64014 R35 2.61002 0.00002 0.00005 -0.00001 0.00004 2.61006 R36 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R37 2.64155 -0.00001 -0.00002 -0.00000 -0.00002 2.64153 R38 2.04159 -0.00001 -0.00002 0.00000 -0.00002 2.04157 R39 2.63951 -0.00003 -0.00005 -0.00000 -0.00005 2.63946 R40 2.61240 -0.00001 -0.00002 0.00000 -0.00002 2.61238 R41 2.04171 -0.00002 -0.00006 0.00000 -0.00006 2.04165 R42 2.04078 -0.00001 -0.00002 0.00000 -0.00002 2.04076 R43 2.62805 -0.00003 -0.00007 0.00000 -0.00007 2.62798 R44 2.62575 -0.00000 -0.00002 0.00000 -0.00001 2.62573 R45 2.61312 -0.00003 -0.00007 -0.00000 -0.00007 2.61305 R46 2.03741 -0.00001 -0.00003 0.00000 -0.00003 2.03738 R47 2.61277 -0.00000 -0.00000 -0.00000 -0.00001 2.61276 R48 2.62204 -0.00001 -0.00002 0.00000 -0.00002 2.62203 R49 2.04019 0.00001 0.00002 0.00000 0.00002 2.04021 R50 2.60767 0.00003 0.00007 -0.00000 0.00007 2.60774 R51 2.04086 0.00001 0.00002 -0.00000 0.00002 2.04088 A1 1.56066 0.00001 0.00002 -0.00000 0.00002 1.56068 A2 1.86473 -0.00001 0.00000 0.00001 0.00001 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11966 -0.00000 0.00002 -0.00001 0.00001 2.11967 A5 2.24493 0.00001 -0.00002 0.00001 -0.00001 2.24492 A6 1.78092 0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78371 -0.00001 -0.00003 0.00001 -0.00003 1.78368 A8 1.95957 -0.00000 -0.00001 -0.00000 -0.00001 1.95957 A9 2.01599 0.00001 0.00002 -0.00000 0.00002 2.01601 A10 2.11955 -0.00001 -0.00004 0.00000 -0.00003 2.11951 A11 2.14761 -0.00000 0.00002 0.00000 0.00002 2.14763 A12 1.92815 0.00001 0.00001 -0.00000 0.00001 1.92816 A13 2.13675 -0.00000 -0.00001 0.00000 -0.00001 2.13674 A14 2.21824 -0.00000 -0.00000 0.00000 0.00000 2.21824 A15 1.97414 -0.00002 -0.00010 0.00001 -0.00010 1.97405 A16 1.88673 -0.00000 -0.00001 -0.00000 -0.00001 1.88671 A17 1.87853 0.00001 -0.00001 -0.00001 -0.00002 1.87851 A18 1.92542 0.00003 0.00028 0.00000 0.00028 1.92570 A19 1.89650 -0.00000 -0.00006 -0.00001 -0.00007 1.89643 A20 1.90089 -0.00001 -0.00010 0.00000 -0.00010 1.90079 A21 1.92048 -0.00002 -0.00010 -0.00000 -0.00010 1.92038 A22 1.92723 -0.00000 -0.00003 -0.00001 -0.00004 1.92719 A23 1.86240 0.00002 0.00011 -0.00000 0.00011 1.86251 A24 1.90324 0.00001 0.00004 -0.00000 0.00004 1.90328 A25 1.93785 0.00001 0.00005 0.00001 0.00006 1.93791 A26 1.91257 -0.00002 -0.00007 -0.00000 -0.00008 1.91249 A27 1.93833 -0.00001 -0.00012 0.00001 -0.00011 1.93822 A28 1.91931 -0.00000 -0.00002 -0.00001 -0.00003 1.91927 A29 1.87951 0.00000 -0.00001 -0.00000 -0.00001 1.87950 A30 1.91681 0.00001 0.00003 0.00000 0.00004 1.91685 A31 1.91398 0.00000 0.00005 0.00000 0.00005 1.91403 A32 1.89507 0.00000 0.00007 0.00000 0.00007 1.89514 A33 1.91375 -0.00000 -0.00003 0.00001 -0.00002 1.91373 A34 1.93112 -0.00000 0.00001 -0.00000 0.00000 1.93112 A35 1.92709 -0.00000 -0.00001 0.00000 -0.00001 1.92708 A36 1.90102 -0.00000 -0.00002 -0.00000 -0.00002 1.90099 A37 1.89438 0.00000 0.00003 -0.00001 0.00003 1.89441 A38 1.89585 0.00000 0.00003 0.00000 0.00003 1.89587 A39 1.98502 0.00001 0.00001 0.00000 0.00001 1.98504 A40 2.14223 -0.00001 -0.00007 0.00000 -0.00006 2.14216 A41 2.15592 0.00001 0.00006 -0.00001 0.00005 2.15597 A42 1.92919 -0.00000 -0.00002 -0.00000 -0.00002 1.92917 A43 2.11105 -0.00001 -0.00007 0.00000 -0.00007 2.11098 A44 2.24262 0.00001 0.00008 0.00000 0.00008 2.24270 A45 1.99028 -0.00001 -0.00001 0.00000 -0.00000 1.99028 A46 2.08532 0.00000 -0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00001 0.00001 -0.00001 0.00000 2.20752 A48 2.11672 0.00001 0.00001 0.00000 0.00001 2.11673 A49 2.09140 0.00000 -0.00001 -0.00001 -0.00001 2.09139 A50 2.07506 -0.00001 0.00000 0.00000 0.00000 2.07506 A51 2.10861 -0.00001 -0.00003 -0.00000 -0.00003 2.10858 A52 2.09495 0.00000 0.00001 -0.00000 0.00001 2.09496 A53 2.07944 0.00000 0.00002 0.00000 0.00002 2.07946 A54 2.09216 0.00000 0.00001 0.00000 0.00001 2.09217 A55 2.10311 -0.00001 -0.00006 -0.00000 -0.00006 2.10305 A56 2.08787 0.00000 0.00005 0.00000 0.00005 2.08792 A57 2.09468 -0.00000 0.00002 -0.00000 0.00002 2.09470 A58 2.09840 -0.00000 -0.00002 0.00000 -0.00002 2.09839 A59 2.09010 0.00000 -0.00000 0.00000 -0.00000 2.09010 A60 2.09328 0.00001 0.00003 -0.00000 0.00003 2.09331 A61 2.08814 -0.00000 0.00001 0.00001 0.00001 2.08816 A62 2.10176 -0.00001 -0.00004 -0.00000 -0.00004 2.10172 A63 2.10711 -0.00000 -0.00001 -0.00000 -0.00001 2.10710 A64 2.07836 -0.00000 -0.00002 -0.00000 -0.00002 2.07833 A65 2.09769 0.00000 0.00003 0.00001 0.00004 2.09773 A66 2.10056 0.00001 0.00004 0.00000 0.00004 2.10060 A67 2.13663 -0.00001 -0.00005 -0.00000 -0.00005 2.13658 A68 2.04599 -0.00000 0.00001 0.00000 0.00001 2.04600 A69 2.09017 0.00001 0.00002 -0.00001 0.00002 2.09019 A70 2.08739 -0.00000 0.00001 0.00000 0.00001 2.08740 A71 2.10558 -0.00001 -0.00003 0.00000 -0.00003 2.10555 A72 2.07185 -0.00000 -0.00000 -0.00000 -0.00001 2.07184 A73 2.07433 -0.00000 -0.00001 -0.00000 -0.00001 2.07433 A74 2.13700 0.00001 0.00001 0.00000 0.00002 2.13702 A75 2.06504 -0.00000 -0.00001 -0.00000 -0.00001 2.06503 A76 2.09470 0.00001 0.00010 -0.00000 0.00010 2.09480 A77 2.12341 -0.00001 -0.00009 0.00001 -0.00009 2.12333 A78 2.07740 -0.00001 -0.00001 0.00000 -0.00001 2.07739 A79 2.12428 0.00001 0.00004 0.00000 0.00005 2.12432 A80 2.08149 0.00000 -0.00003 -0.00000 -0.00004 2.08146 A81 2.07655 0.00001 0.00004 -0.00000 0.00003 2.07659 A82 2.05563 -0.00000 -0.00002 0.00001 -0.00001 2.05562 A83 2.15074 -0.00000 -0.00002 -0.00000 -0.00003 2.15071 A84 3.14455 -0.00001 -0.00014 0.00001 -0.00013 3.14442 A85 3.14281 -0.00001 -0.00029 -0.00001 -0.00030 3.14250 D1 -0.00052 -0.00001 -0.00013 0.00000 -0.00013 -0.00065 D2 3.13545 -0.00000 -0.00000 0.00001 0.00001 3.13546 D3 0.00628 0.00000 0.00000 -0.00000 0.00000 0.00628 D4 -3.10969 0.00001 0.00025 0.00000 0.00025 -3.10944 D5 1.14886 -0.00001 -0.00045 0.00001 -0.00044 1.14842 D6 -0.95300 -0.00001 -0.00042 0.00001 -0.00040 -0.95340 D7 -3.03034 0.00000 -0.00038 0.00002 -0.00036 -3.03070 D8 0.00642 0.00000 0.00003 -0.00001 0.00002 0.00644 D9 3.07649 -0.00000 -0.00006 -0.00002 -0.00007 3.07642 D10 -0.00864 -0.00001 -0.00010 0.00000 -0.00009 -0.00874 D11 -3.14109 0.00000 -0.00004 0.00003 -0.00001 -3.14110 D12 -3.07212 -0.00000 0.00000 0.00001 0.00001 -3.07211 D13 0.07862 0.00000 0.00005 0.00004 0.00009 0.07871 D14 -1.41141 0.00001 0.00027 0.00002 0.00029 -1.41112 D15 2.73448 -0.00001 -0.00001 0.00001 0.00000 2.73448 D16 0.68376 0.00000 0.00012 0.00001 0.00013 0.68390 D17 1.64400 0.00001 0.00016 0.00001 0.00017 1.64417 D18 -0.49329 -0.00001 -0.00012 0.00001 -0.00011 -0.49341 D19 -2.54401 -0.00000 0.00001 0.00001 0.00002 -2.54399 D20 -0.00240 0.00000 0.00004 0.00002 0.00006 -0.00234 D21 3.13089 -0.00000 -0.00002 0.00000 -0.00001 3.13088 D22 -0.00254 -0.00001 -0.00009 -0.00002 -0.00011 -0.00265 D23 -3.13568 -0.00000 -0.00004 -0.00000 -0.00004 -3.13572 D24 0.00656 0.00001 0.00011 0.00001 0.00012 0.00668 D25 3.13847 0.00000 0.00005 -0.00002 0.00003 3.13850 D26 -0.00542 0.00001 0.00022 -0.00001 0.00021 -0.00521 D27 -3.14134 0.00001 0.00009 -0.00001 0.00008 -3.14126 D28 0.01054 -0.00001 -0.00022 0.00000 -0.00021 0.01033 D29 3.14105 -0.00001 -0.00024 0.00001 -0.00024 3.14081 D30 1.20650 0.00000 0.00003 0.00003 0.00006 1.20656 D31 -2.96041 -0.00000 -0.00005 0.00002 -0.00003 -2.96044 D32 -0.85139 -0.00001 -0.00008 0.00002 -0.00006 -0.85144 D33 -2.96110 0.00001 0.00014 0.00003 0.00017 -2.96093 D34 -0.84483 0.00000 0.00007 0.00002 0.00009 -0.84474 D35 1.26420 -0.00001 0.00003 0.00003 0.00006 1.26426 D36 -0.87836 0.00001 0.00015 0.00004 0.00018 -0.87818 D37 1.23791 0.00000 0.00007 0.00003 0.00010 1.23801 D38 -2.93625 -0.00001 0.00004 0.00003 0.00007 -2.93618 D39 -0.96042 -0.00001 0.00008 -0.00001 0.00007 -0.96035 D40 1.16493 -0.00001 0.00002 -0.00000 0.00002 1.16495 D41 -3.05626 -0.00001 0.00009 -0.00001 0.00008 -3.05618 D42 -3.07258 0.00001 0.00019 0.00000 0.00019 -3.07239 D43 -0.94724 0.00001 0.00014 0.00001 0.00014 -0.94709 D44 1.11477 0.00001 0.00020 0.00000 0.00020 1.11497 D45 1.08618 0.00000 0.00015 -0.00001 0.00014 1.08631 D46 -3.07166 0.00000 0.00010 -0.00001 0.00009 -3.07157 D47 -1.00966 0.00000 0.00016 -0.00001 0.00015 -1.00951 D48 0.06412 0.00000 -0.00002 0.00000 -0.00002 0.06410 D49 -3.07975 0.00000 0.00008 -0.00000 0.00008 -3.07967 D50 2.15694 -0.00001 -0.00004 0.00000 -0.00004 2.15691 D51 -0.98692 -0.00001 0.00006 -0.00000 0.00006 -0.98686 D52 -2.02273 0.00000 -0.00001 0.00001 0.00000 -2.02272 D53 1.11659 0.00000 0.00010 0.00000 0.00010 1.11669 D54 1.01118 -0.00000 0.00002 -0.00002 -0.00001 1.01117 D55 3.10842 -0.00000 -0.00003 -0.00002 -0.00005 3.10837 D56 -1.07532 -0.00000 0.00000 -0.00002 -0.00002 -1.07534 D57 -1.11563 0.00001 0.00010 -0.00002 0.00008 -1.11555 D58 0.98161 0.00000 0.00006 -0.00002 0.00004 0.98165 D59 3.08106 0.00000 0.00009 -0.00002 0.00007 3.08113 D60 3.08641 -0.00000 -0.00003 -0.00002 -0.00006 3.08635 D61 -1.09954 -0.00000 -0.00008 -0.00002 -0.00010 -1.09964 D62 0.99991 -0.00000 -0.00005 -0.00002 -0.00007 0.99984 D63 2.30290 0.00000 -0.00013 -0.00002 -0.00014 2.30276 D64 -0.84487 0.00000 0.00001 -0.00001 0.00000 -0.84487 D65 -1.84217 -0.00001 -0.00027 -0.00001 -0.00028 -1.84245 D66 1.29325 -0.00001 -0.00013 -0.00001 -0.00013 1.29312 D67 0.25054 0.00000 -0.00014 -0.00001 -0.00015 0.25038 D68 -2.89723 0.00000 -0.00001 -0.00000 -0.00001 -2.89724 D69 -0.01073 0.00000 0.00012 -0.00000 0.00011 -0.01062 D70 -3.14032 0.00000 0.00014 -0.00000 0.00014 -3.14018 D71 3.10278 -0.00000 -0.00015 -0.00000 -0.00016 3.10263 D72 -0.02681 -0.00000 -0.00012 -0.00001 -0.00013 -0.02694 D73 2.88027 -0.00000 -0.00016 0.00001 -0.00015 2.88012 D74 -0.26190 -0.00000 -0.00020 0.00001 -0.00018 -0.26208 D75 -0.27392 -0.00000 -0.00019 0.00002 -0.00018 -0.27410 D76 2.86710 -0.00000 -0.00023 0.00001 -0.00021 2.86689 D77 3.13026 -0.00000 -0.00021 0.00001 -0.00021 3.13005 D78 -0.03208 -0.00000 -0.00007 -0.00000 -0.00008 -0.03216 D79 -0.01077 -0.00000 -0.00018 0.00001 -0.00017 -0.01094 D80 3.11008 -0.00000 -0.00004 -0.00000 -0.00004 3.11004 D81 -3.13331 0.00000 0.00010 0.00000 0.00010 -3.13320 D82 0.00062 0.00000 0.00012 -0.00000 0.00012 0.00074 D83 0.00773 0.00000 0.00007 0.00000 0.00007 0.00780 D84 -3.14153 0.00000 0.00008 -0.00000 0.00008 -3.14145 D85 0.00598 0.00000 0.00019 -0.00001 0.00017 0.00616 D86 3.13775 0.00000 0.00019 -0.00001 0.00018 3.13793 D87 -3.11504 0.00000 0.00005 -0.00000 0.00005 -3.11500 D88 0.01673 0.00000 0.00005 0.00000 0.00005 0.01678 D89 3.14096 -0.00000 -0.00010 0.00001 -0.00009 3.14087 D90 0.00195 -0.00000 -0.00008 0.00000 -0.00007 0.00188 D91 0.00910 -0.00000 -0.00010 0.00001 -0.00010 0.00900 D92 -3.12991 -0.00000 -0.00008 -0.00000 -0.00008 -3.12998 D93 3.13924 -0.00000 -0.00001 -0.00000 -0.00001 3.13923 D94 -0.00001 0.00000 0.00004 -0.00000 0.00004 0.00003 D95 -0.00495 -0.00000 -0.00003 0.00001 -0.00003 -0.00497 D96 3.13899 0.00000 0.00001 0.00001 0.00002 3.13901 D97 0.00004 0.00000 0.00004 -0.00001 0.00003 0.00007 D98 -3.13380 0.00000 0.00002 -0.00001 0.00002 -3.13378 D99 3.13927 -0.00000 -0.00001 -0.00001 -0.00002 3.13925 D100 0.00543 -0.00000 -0.00002 -0.00000 -0.00003 0.00540 D101 3.13438 0.00000 0.00018 0.00000 0.00018 3.13456 D102 -0.01725 0.00000 0.00018 0.00000 0.00018 -0.01706 D103 -0.00505 0.00000 0.00008 0.00001 0.00009 -0.00496 D104 3.12650 0.00000 0.00008 0.00001 0.00009 3.12660 D105 0.03264 -0.00000 -0.00007 0.00001 -0.00006 0.03258 D106 -3.13444 -0.00000 -0.00018 -0.00000 -0.00018 -3.13462 D107 -3.11116 -0.00000 0.00004 0.00000 0.00004 -3.11112 D108 0.00494 -0.00000 -0.00008 -0.00001 -0.00009 0.00486 D109 -3.13929 -0.00001 -0.00018 -0.00001 -0.00018 -3.13947 D110 -0.00046 -0.00000 -0.00000 -0.00000 -0.00001 -0.00047 D111 0.01245 -0.00000 -0.00018 -0.00001 -0.00018 0.01227 D112 -3.13191 0.00000 -0.00000 -0.00000 -0.00001 -3.13192 D113 -3.13806 0.00000 0.00008 0.00000 0.00009 -3.13798 D114 -0.00517 0.00001 0.00023 0.00001 0.00024 -0.00493 D115 0.00630 -0.00000 -0.00009 -0.00000 -0.00009 0.00621 D116 3.13919 0.00000 0.00005 0.00001 0.00006 3.13925 D117 -0.00637 0.00000 0.00009 0.00000 0.00010 -0.00627 D118 3.12990 0.00000 0.00003 0.00000 0.00003 3.12993 D119 -3.13911 -0.00000 -0.00005 -0.00001 -0.00006 -3.13916 D120 -0.00284 -0.00000 -0.00012 -0.00001 -0.00012 -0.00296 D121 3.11722 -0.00000 -0.00012 -0.00001 -0.00013 3.11709 D122 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.01918 -0.00000 -0.00006 -0.00001 -0.00007 -0.01925 D124 -3.13557 0.00000 0.00005 0.00000 0.00005 -3.13552 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.001649 0.000006 NO RMS Displacement 0.000346 0.000004 NO Predicted change in Energy=-6.021803D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904994 8.064266 6.675680 2 9 0 -1.752087 11.004197 3.035851 3 9 0 2.296319 9.258791 -0.100031 4 8 0 1.182300 8.323107 4.443768 5 7 0 1.088867 11.261552 5.002159 6 7 0 2.345379 11.047033 5.440340 7 7 0 2.230167 12.965980 4.247762 8 7 0 -0.469176 7.321264 6.504808 9 7 0 3.560768 4.031855 12.060179 10 6 0 2.985814 12.095771 4.963097 11 6 0 1.043358 12.403349 4.290513 12 6 0 0.041206 10.303144 5.229384 13 6 0 0.060703 9.131444 4.219258 14 6 0 -1.251238 8.299382 4.378402 15 6 0 -1.236359 7.070973 3.468122 16 6 0 -1.416647 7.872525 5.805722 17 6 0 -2.172761 7.350936 8.051045 18 6 0 -0.872585 7.022498 7.785897 19 6 0 2.813045 4.542568 11.337327 20 6 0 0.073906 6.393682 8.712180 21 6 0 -0.174355 6.353325 10.086974 22 6 0 0.717546 5.746438 10.949452 23 6 0 1.888251 5.170107 10.448213 24 6 0 2.150191 5.213577 9.076943 25 6 0 1.249499 5.820094 8.221396 26 6 0 0.169082 9.642183 2.794994 27 6 0 1.207095 9.217001 1.972981 28 6 0 1.289291 9.684020 0.674069 29 6 0 0.369480 10.570374 0.144971 30 6 0 -0.666694 11.007043 0.957910 31 6 0 -0.744666 10.537903 2.253327 32 1 0 4.037232 12.242233 5.144320 33 1 0 0.133747 12.770104 3.844105 34 1 0 1.064420 7.914939 5.314799 35 1 0 -2.087818 8.945201 4.109633 36 1 0 -2.732571 7.191870 8.956075 37 1 0 -1.064049 6.817184 10.490093 38 1 0 0.522165 5.721153 12.011691 39 1 0 3.056743 4.769668 8.691765 40 1 0 1.444439 5.849682 7.159625 41 1 0 1.945719 8.532845 2.358653 42 1 0 0.472464 10.911536 -0.874151 43 1 0 -1.409207 11.707132 0.604460 44 1 0 -0.910997 10.826162 5.183065 45 1 0 0.174137 9.901053 6.231359 46 1 0 -0.369847 6.454995 3.699077 47 1 0 -2.138614 6.477991 3.608782 48 1 0 -1.178031 7.372878 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818791 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664161 4.216764 4.771023 0.000000 5 N 5.382772 3.464623 5.612605 2.992488 0.000000 6 N 6.163552 4.751066 5.822021 3.125008 1.347904 7 N 7.502764 4.601703 5.714099 4.763687 2.185579 8 N 2.552343 5.219532 7.417943 2.824703 4.495700 9 N 9.330554 12.580878 13.296256 9.059894 10.401657 10 C 7.340816 5.230059 5.844581 4.213710 2.072644 11 C 6.332941 3.368429 5.543918 4.085482 1.346184 12 C 3.972963 2.918726 5.880380 2.416575 1.437975 13 C 3.996027 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749587 3.990374 5.477050 2.893033 5.031987 16 C 1.734580 4.194290 7.112367 2.968580 4.290549 17 C 1.713660 6.218959 9.489606 5.021354 5.935220 18 C 2.539399 6.260222 8.788106 4.133274 5.437469 19 C 8.174917 11.467676 12.382364 8.029505 9.394248 20 C 3.976433 7.537360 9.529062 4.813580 6.204076 21 C 4.692614 8.592914 10.877547 6.129137 7.179259 22 C 6.063022 9.816730 11.701292 7.012784 8.119400 23 C 6.751545 10.110973 11.320305 6.818587 8.210007 24 C 6.280715 9.233301 10.030053 5.663241 7.369415 25 C 4.968436 7.923024 9.064581 4.532114 6.324457 26 C 5.196103 2.367273 3.612935 2.342014 2.887895 27 C 6.352437 3.616700 2.342122 2.627632 3.656513 28 C 7.498998 4.070732 1.339461 4.009260 4.610980 29 C 7.723530 3.611985 2.343712 4.918389 4.958580 30 C 6.809025 2.344339 3.599315 4.772159 4.416188 31 C 5.508457 1.358186 4.052408 3.662861 3.382541 32 H 8.245906 6.284472 6.279723 4.899077 3.110434 33 H 6.276677 2.707041 5.706334 4.608127 2.128161 34 H 4.198873 4.761284 5.713484 0.969119 3.361273 35 H 2.833448 2.346313 6.086071 3.345492 4.031551 36 H 2.447653 7.109447 10.562905 6.080035 6.840991 37 H 4.415205 8.577307 11.375599 6.623589 7.382742 38 H 6.760813 10.660603 12.741912 8.029906 8.952693 39 H 7.103610 9.694512 9.900816 5.846874 7.722065 40 H 4.904706 7.334323 8.065378 3.682719 5.836902 41 H 6.510431 4.498883 2.587478 2.230360 3.894632 42 H 8.747235 4.499481 2.580170 5.956853 5.918909 43 H 7.236544 2.554084 4.496844 5.736534 5.077269 44 H 3.719139 2.312932 6.376098 3.345704 2.054689 45 H 3.612790 3.890827 6.708402 2.588781 2.049054 46 H 4.228107 4.800593 5.422447 2.540388 5.189302 47 H 3.536873 4.578667 6.415355 3.889747 5.936378 48 H 4.640897 3.726994 4.690211 3.248677 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789171 6.651581 0.000000 9 N 9.721736 11.942485 7.610704 0.000000 10 C 1.318245 1.356455 6.091777 10.757597 0.000000 11 C 2.203850 1.314115 5.746168 11.695597 2.078487 12 C 2.430450 3.584108 3.283109 9.918475 3.457620 13 C 3.221842 4.405798 2.963319 9.986807 4.230462 14 C 4.648974 5.823606 2.467781 10.018827 5.719008 15 C 5.703292 6.883005 3.142082 10.299132 6.731292 16 C 4.935974 6.455213 1.300119 8.868125 6.158529 17 C 6.394568 8.085756 2.300854 7.743566 7.658967 18 C 5.661608 7.580926 1.375931 6.846025 6.970906 19 C 8.792112 11.025223 6.468954 1.158634 9.884914 20 C 6.125209 8.232592 2.455165 5.380106 7.419477 21 C 7.069028 9.143594 3.722329 4.820156 8.319643 22 C 7.816422 9.966065 4.862432 3.501061 9.016402 23 C 7.734727 9.966851 5.073005 2.586768 8.902581 24 C 6.876931 9.133846 4.233120 3.505124 8.061426 25 C 6.021305 8.234996 2.855526 4.824523 7.281169 26 C 3.702395 4.172078 4.422303 11.350021 4.319114 27 C 4.082559 4.502905 5.190488 11.583483 4.515745 28 C 5.068577 4.942448 6.532408 12.913176 5.204853 29 C 5.672065 5.102351 7.190799 13.960972 5.690903 30 C 5.400590 4.801288 6.662737 13.776250 5.528803 31 C 4.468181 4.327004 5.338328 12.531551 4.866856 32 H 2.092486 2.143154 6.809888 10.745531 1.076928 33 H 3.226183 2.143895 6.093662 12.474187 3.137061 34 H 3.386241 5.292499 2.029899 8.173754 4.614629 35 H 5.083474 5.901757 3.315726 10.920563 6.032928 36 H 7.280676 8.951945 3.338923 7.695926 8.525963 37 H 7.417265 9.360889 4.060845 5.622469 8.649425 38 H 8.652846 10.755620 5.819696 3.476951 9.817738 39 H 7.105146 9.360123 4.870886 3.484914 8.220692 40 H 5.547980 7.729036 2.501252 5.639041 6.798102 41 H 3.997207 4.827248 4.948763 10.816049 4.534243 42 H 6.587790 5.791740 8.259890 14.972126 6.464736 43 H 6.157790 5.301263 7.411720 14.657559 6.202013 44 H 3.273982 3.914144 3.771805 10.651478 4.104318 45 H 2.579394 4.189951 2.672815 8.938227 3.785604 46 H 5.611707 7.032358 2.938098 9.551407 6.684052 47 H 6.658599 7.847837 3.447478 10.482970 7.723560 48 H 5.917149 6.798899 4.142321 11.246165 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417024 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857275 3.896299 2.547963 1.528993 0.000000 16 C 5.373625 2.892301 2.506852 1.498936 2.477774 17 C 7.071909 4.645315 4.779242 3.903468 4.685980 18 C 6.696424 4.258334 4.247304 3.658529 4.333343 19 C 10.704264 8.841623 8.905059 8.891496 9.204069 20 C 7.523767 5.235917 5.261355 4.916231 5.447537 21 C 8.466674 6.264480 6.496405 6.126550 6.741815 22 C 9.421363 7.344398 7.562091 7.319313 7.844899 23 C 9.536818 7.549558 7.604735 7.516074 7.880238 24 C 8.707917 6.719764 6.581242 6.570252 6.810104 25 C 7.670305 5.523572 5.328732 5.212405 5.507976 26 C 3.259597 2.525762 1.516947 2.515473 3.006574 27 C 3.943422 3.625350 2.523350 3.559702 3.579295 28 C 4.531435 4.763604 3.792511 4.700383 4.584066 29 C 4.582513 5.102003 4.331937 5.070115 5.086046 30 C 3.997523 4.386580 3.831889 4.401464 4.703013 31 C 3.290447 3.087008 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132790 6.640830 7.573793 33 H 1.077581 2.830804 3.658678 4.710734 5.873555 34 H 4.603849 2.599573 1.920297 2.527233 3.068563 35 H 4.668593 2.762352 2.159362 1.090497 2.156212 36 H 7.948875 5.591251 5.831103 4.937208 5.689543 37 H 8.607043 6.406915 6.778218 6.291639 7.028668 38 H 10.224479 8.199125 8.518511 8.249807 8.826493 39 H 9.038685 7.190334 6.928540 7.044337 7.142351 40 H 7.165418 5.052545 4.618489 4.582893 4.722861 41 H 4.418952 3.873270 2.715411 3.788724 3.673366 42 H 5.406032 6.148924 5.411201 6.114230 6.043620 43 H 4.481827 5.046265 4.675635 5.087273 5.452010 44 H 2.665271 1.087374 2.178346 2.673549 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142463 4.161616 2.760315 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807270 4.235994 2.801833 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598852 5.687405 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447625 2.416316 23 C 6.306991 5.195599 4.259283 1.428136 2.793349 24 C 5.522067 4.930384 3.751822 2.449278 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835454 6.193554 5.732096 10.294080 6.750919 27 C 4.835446 7.200589 6.552168 10.588691 7.394055 28 C 6.077621 8.476371 7.895284 11.935721 8.770103 29 C 6.520179 8.906951 8.515509 12.945049 9.535679 30 C 5.821419 8.120833 7.908249 12.713392 9.053192 31 C 4.491693 6.768289 6.556200 11.450782 7.717603 32 H 7.019729 8.422461 7.637399 9.956747 7.914741 33 H 5.498903 7.237797 7.041690 11.446369 8.022498 34 H 2.529525 4.276036 3.264163 7.120493 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591132 2.927952 37 H 4.814707 2.731866 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663074 3.397058 39 H 6.161833 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586374 2.141197 41 H 4.860433 7.124754 6.299124 9.863628 6.960388 42 H 7.577931 9.966655 9.588024 13.970049 10.605074 43 H 6.461996 8.660894 8.591088 13.577659 9.806502 44 H 3.060613 4.679161 4.609128 9.551282 5.750788 45 H 2.612793 3.914369 3.434864 7.857997 4.297228 46 H 2.746477 4.795084 4.156549 8.493000 5.033078 47 H 2.700464 4.527350 4.398592 9.380576 5.563005 48 H 3.426835 5.714416 5.382091 10.168001 6.486018 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006716 9.053885 9.029218 7.937269 6.724694 27 C 8.714696 9.636467 9.416522 8.208722 7.112205 28 C 10.091510 11.018845 10.782767 9.556899 8.479013 29 C 10.813079 11.837581 11.731426 10.566283 9.411070 30 C 10.258621 11.376335 11.430810 10.364256 9.128772 31 C 8.899549 10.035875 10.144044 9.126356 7.864621 32 H 8.766215 9.322834 9.097492 8.272150 7.647465 33 H 8.957867 10.007930 10.220199 9.410087 8.289042 34 H 5.171736 6.047482 5.879179 4.757099 3.587609 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920027 4.238647 5.259848 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304936 9.114511 8.760839 7.496317 6.497346 42 H 11.888731 12.904879 12.773582 11.589037 10.452538 43 H 10.959296 12.127316 12.268064 11.252490 9.987174 44 H 6.678116 7.855378 8.218791 7.485604 6.241788 45 H 5.251056 6.310033 6.565203 5.828771 4.665928 46 H 6.391696 7.365624 7.231928 6.067384 4.845281 47 H 6.770586 7.910642 8.043881 7.063525 5.760933 48 H 7.795468 8.883878 8.868125 7.746123 6.474166 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219404 5.217192 5.837704 6.421917 6.417059 33 H 3.299359 4.156648 4.572562 4.310218 3.475516 34 H 3.183460 3.589355 4.971579 5.853324 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237579 8.269567 9.538229 9.933407 9.099123 37 H 8.289498 9.135558 10.493393 11.097882 10.419949 38 H 10.022307 10.652031 12.034720 12.820191 12.310162 39 H 8.176301 8.266924 9.568605 10.673203 10.610436 40 H 5.921114 6.188411 7.535825 8.523252 8.337657 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875980 4.168975 5.145561 5.204559 4.236076 45 H 3.446106 4.434943 5.672226 6.126196 5.453392 46 H 3.356483 3.618678 4.725465 5.487679 5.321960 47 H 3.999978 4.622964 5.535495 5.919132 5.450320 48 H 2.664987 3.048435 3.806707 4.220469 3.951936 31 32 33 34 35 31 C 0.000000 32 H 5.842014 0.000000 33 H 2.878351 4.148060 0.000000 34 H 4.418748 5.252823 5.157685 0.000000 35 H 2.790452 7.032583 4.431223 3.528522 0.000000 36 H 7.750776 9.266384 8.091026 5.310260 5.194024 37 H 9.043786 9.166870 9.002285 5.702553 6.803443 38 H 10.955893 10.101532 10.795741 7.067892 8.924630 39 H 9.443343 8.329763 9.800545 5.026528 8.055900 40 H 7.130452 7.186705 7.784781 2.795189 5.600136 41 H 3.357011 5.088607 4.841918 3.145997 4.416490 42 H 3.376704 7.120416 5.082415 6.901674 5.937981 43 H 2.127786 7.110580 3.742447 6.533517 4.513868 44 H 2.948580 5.147012 2.581320 3.520630 2.464787 45 H 4.132132 4.646104 3.732568 2.361638 3.245276 46 H 4.347507 7.416414 6.336816 2.607511 3.053049 47 H 4.501470 8.586352 6.694004 3.903171 2.518046 48 H 3.199107 7.636111 5.733040 3.698597 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838694 10.154470 7.450113 5.522678 42 H 10.988244 12.176643 13.891993 11.657950 9.545085 43 H 9.585841 11.034331 13.026398 11.553251 9.242466 44 H 5.546333 6.652810 8.645530 8.045809 5.849804 45 H 4.817956 5.401867 7.141773 6.379195 4.346142 46 H 5.810463 6.836007 8.392482 6.285601 3.953913 47 H 5.427334 6.972961 8.846549 7.466380 5.083456 48 H 6.717028 8.086099 9.876451 7.999747 5.623559 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625735 6.213785 4.689130 0.000000 45 H 4.473069 7.183199 6.118079 1.769820 0.000000 46 H 3.387631 6.440859 6.184001 4.647812 4.310880 47 H 4.739940 6.824276 6.074693 4.784558 4.893269 48 H 3.332807 5.111113 4.706338 4.428248 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116907988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718882136 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000268 0.000094 -0.000138 Rot= 1.000000 -0.000003 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000537 -0.000001617 -0.000001620 2 9 0.000000116 -0.000000605 -0.000000598 3 9 0.000002537 0.000001680 0.000000996 4 8 0.000000693 0.000000450 0.000000244 5 7 -0.000001168 0.000000593 0.000000669 6 7 -0.000000995 0.000000770 0.000001458 7 7 -0.000001529 0.000000892 0.000001625 8 7 0.000000074 -0.000000725 -0.000000263 9 7 -0.000001147 0.000000458 0.000001058 10 6 -0.000001242 0.000001393 0.000001833 11 6 -0.000001241 0.000000594 0.000000853 12 6 -0.000000746 -0.000000013 0.000000068 13 6 0.000000413 0.000000101 0.000000061 14 6 0.000000622 -0.000000575 -0.000001026 15 6 0.000001553 -0.000000468 -0.000001004 16 6 0.000000128 -0.000000801 -0.000000919 17 6 -0.000000601 -0.000001606 -0.000001446 18 6 -0.000000438 -0.000000830 -0.000000723 19 6 -0.000001040 0.000000159 0.000000630 20 6 -0.000000589 -0.000000638 -0.000000488 21 6 -0.000001290 -0.000000912 -0.000000783 22 6 -0.000001664 -0.000000531 -0.000000242 23 6 -0.000000941 -0.000000018 0.000000147 24 6 -0.000000325 0.000000343 0.000000201 25 6 -0.000000294 0.000000055 0.000000137 26 6 0.000000785 0.000000352 0.000000139 27 6 0.000001524 0.000000801 0.000000608 28 6 0.000001641 0.000001252 0.000000659 29 6 0.000001669 0.000000865 0.000000331 30 6 0.000001173 0.000000162 -0.000000106 31 6 0.000000558 0.000000142 -0.000000383 32 1 -0.000001572 0.000001703 0.000002408 33 1 -0.000001036 0.000000057 0.000000527 34 1 0.000000324 0.000000412 0.000000249 35 1 0.000000421 -0.000000817 -0.000001145 36 1 -0.000001086 -0.000001886 -0.000001830 37 1 -0.000001636 -0.000001450 -0.000000934 38 1 -0.000001963 -0.000000910 -0.000000291 39 1 0.000000089 0.000000751 0.000000801 40 1 0.000000390 0.000000228 0.000000256 41 1 0.000001476 0.000001223 0.000000786 42 1 0.000002040 0.000000953 0.000000519 43 1 0.000001011 -0.000000124 -0.000000319 44 1 -0.000000889 -0.000000550 -0.000000289 45 1 -0.000000999 -0.000000227 0.000000226 46 1 0.000001792 -0.000000049 -0.000000666 47 1 0.000001914 -0.000000795 -0.000001537 48 1 0.000002027 -0.000000242 -0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002537 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000062 Search for a local minimum. Step number 247 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 DE= -6.01D-08 DEPred=-6.02D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.60D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00071 0.00156 0.00215 0.00338 0.00556 Eigenvalues --- 0.00602 0.00709 0.00928 0.01093 0.01269 Eigenvalues --- 0.01478 0.01589 0.01610 0.01728 0.01938 Eigenvalues --- 0.02017 0.02028 0.02118 0.02120 0.02161 Eigenvalues --- 0.02177 0.02190 0.02246 0.02283 0.02287 Eigenvalues --- 0.02359 0.02385 0.02440 0.02493 0.02755 Eigenvalues --- 0.02858 0.03376 0.03653 0.04147 0.04307 Eigenvalues --- 0.04453 0.04637 0.04890 0.05317 0.05415 Eigenvalues --- 0.05534 0.05581 0.05758 0.06154 0.06811 Eigenvalues --- 0.08119 0.08155 0.08614 0.08898 0.10270 Eigenvalues --- 0.11819 0.12681 0.12781 0.13440 0.13825 Eigenvalues --- 0.14111 0.14404 0.14832 0.15041 0.15131 Eigenvalues --- 0.15354 0.15586 0.15749 0.15992 0.16282 Eigenvalues --- 0.16917 0.17779 0.18253 0.18982 0.19773 Eigenvalues --- 0.20092 0.20884 0.21284 0.21394 0.21862 Eigenvalues --- 0.22180 0.22448 0.22646 0.23440 0.23655 Eigenvalues --- 0.24067 0.24240 0.25181 0.26170 0.26689 Eigenvalues --- 0.27400 0.28238 0.29576 0.29823 0.30085 Eigenvalues --- 0.30942 0.32163 0.33562 0.34158 0.35858 Eigenvalues --- 0.36242 0.36988 0.37711 0.38054 0.39636 Eigenvalues --- 0.40001 0.40883 0.42271 0.43261 0.43814 Eigenvalues --- 0.44484 0.44960 0.45683 0.46161 0.46890 Eigenvalues --- 0.47559 0.47752 0.47979 0.48054 0.48470 Eigenvalues --- 0.48862 0.49327 0.49641 0.50779 0.51943 Eigenvalues --- 0.52320 0.52697 0.53931 0.54418 0.55062 Eigenvalues --- 0.56352 0.57830 0.59277 0.60059 0.61286 Eigenvalues --- 0.62566 0.63560 0.63962 0.64372 0.68844 Eigenvalues --- 0.70604 0.74393 1.31188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.79525428D-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: 0.99268 0.00732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 0.00000 -0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 -0.00000 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95115 0.00000 -0.00000 0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 -0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 -0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 -0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 0.00000 2.11951 A11 2.14763 0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 -0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 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A36 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 -0.00000 -0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 -0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00000 -0.00000 1.98504 A40 2.14216 -0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 0.00000 -0.00000 0.00000 0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 -0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 -0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 -0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 -0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 -0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 -0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 -0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.328611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904997 8.064260 6.675680 2 9 0 -1.752087 11.004200 3.035852 3 9 0 2.296314 9.258789 -0.100034 4 8 0 1.182298 8.323107 4.443767 5 7 0 1.088871 11.261549 5.002160 6 7 0 2.345380 11.047029 5.440354 7 7 0 2.230183 12.965969 4.247763 8 7 0 -0.469177 7.321266 6.504809 9 7 0 3.560774 4.031868 12.060183 10 6 0 2.985821 12.095763 4.963109 11 6 0 1.043371 12.403342 4.290507 12 6 0 0.041206 10.303145 5.229383 13 6 0 0.060701 9.131445 4.219258 14 6 0 -1.251241 8.299384 4.378402 15 6 0 -1.236364 7.070976 3.468121 16 6 0 -1.416648 7.872526 5.805722 17 6 0 -2.172764 7.350930 8.051043 18 6 0 -0.872586 7.022496 7.785896 19 6 0 2.813050 4.542576 11.337328 20 6 0 0.073906 6.393682 8.712179 21 6 0 -0.174360 6.353316 10.086972 22 6 0 0.717542 5.746431 10.949450 23 6 0 1.888254 5.170112 10.448213 24 6 0 2.150199 5.213591 9.076944 25 6 0 1.249505 5.820106 8.221397 26 6 0 0.169079 9.642183 2.794993 27 6 0 1.207092 9.217000 1.972979 28 6 0 1.289286 9.684019 0.674067 29 6 0 0.369475 10.570373 0.144970 30 6 0 -0.666697 11.007043 0.957909 31 6 0 -0.744668 10.537904 2.253327 32 1 0 4.037238 12.242224 5.144340 33 1 0 0.133765 12.770097 3.844090 34 1 0 1.064418 7.914940 5.314798 35 1 0 -2.087820 8.945205 4.109635 36 1 0 -2.732574 7.191861 8.956072 37 1 0 -1.064059 6.817164 10.490090 38 1 0 0.522157 5.721139 12.011688 39 1 0 3.056756 4.769693 8.691767 40 1 0 1.444449 5.849701 7.159626 41 1 0 1.945715 8.532844 2.358651 42 1 0 0.472459 10.911534 -0.874153 43 1 0 -1.409209 11.707133 0.604460 44 1 0 -0.910995 10.826166 5.183061 45 1 0 0.174133 9.901055 6.231359 46 1 0 -0.369853 6.454997 3.699075 47 1 0 -2.138620 6.477996 3.608781 48 1 0 -1.178036 7.372882 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664163 4.216764 4.771023 0.000000 5 N 5.382779 3.464627 5.612606 2.992486 0.000000 6 N 6.163554 4.751073 5.822036 3.125011 1.347904 7 N 7.502773 4.601711 5.714096 4.763680 2.185579 8 N 2.552343 5.219533 7.417943 2.824703 4.495698 9 N 9.330555 12.580876 13.296256 9.059893 10.401647 10 C 7.340821 5.230067 5.844592 4.213708 2.072645 11 C 6.332953 3.368434 5.543909 4.085475 1.346184 12 C 3.972970 2.918725 5.880380 2.416575 1.437975 13 C 3.996030 2.862492 4.865230 1.400641 2.491469 14 C 2.840366 3.060934 5.793271 2.434532 3.826176 15 C 3.749584 3.990373 5.477049 2.893034 5.031988 16 C 1.734581 4.194292 7.112367 2.968580 4.290550 17 C 1.713660 6.218962 9.489606 5.021355 5.935225 18 C 2.539399 6.260224 8.788106 4.133275 5.437469 19 C 8.174918 11.467675 12.382363 8.029504 9.394240 20 C 3.976433 7.537361 9.529062 4.813580 6.204073 21 C 4.692614 8.592918 10.877549 6.129140 7.179263 22 C 6.063022 9.816732 11.701293 7.012786 8.119401 23 C 6.751545 10.110972 11.320304 6.818586 8.210000 24 C 6.280716 9.233297 10.030049 5.663236 7.369401 25 C 4.968436 7.923021 9.064577 4.532110 6.324444 26 C 5.196105 2.367273 3.612935 2.342014 2.887897 27 C 6.352438 3.616700 2.342122 2.627632 3.656514 28 C 7.498999 4.070732 1.339461 4.009260 4.610983 29 C 7.723532 3.611985 2.343712 4.918389 4.958584 30 C 6.809028 2.344339 3.599315 4.772159 4.416193 31 C 5.508460 1.358186 4.052408 3.662861 3.382546 32 H 8.245908 6.284482 6.279742 4.899077 3.110435 33 H 6.276693 2.707042 5.706313 4.608118 2.128161 34 H 4.198875 4.761284 5.713484 0.969119 3.361269 35 H 2.833448 2.346314 6.086072 3.345493 4.031553 36 H 2.447652 7.109451 10.562905 6.080036 6.840996 37 H 4.415204 8.577314 11.375603 6.623594 7.382753 38 H 6.760812 10.660607 12.741915 8.029909 8.952697 39 H 7.103611 9.694506 9.900809 5.846867 7.722045 40 H 4.904708 7.334318 8.065371 3.682710 5.836883 41 H 6.510431 4.498883 2.587479 2.230360 3.894632 42 H 8.747237 4.499481 2.580169 5.956853 5.918913 43 H 7.236547 2.554084 4.496843 5.736534 5.077275 44 H 3.719150 2.312929 6.376095 3.345704 2.054689 45 H 3.612794 3.890825 6.708404 2.588784 2.049053 46 H 4.228103 4.800592 5.422446 2.540389 5.189302 47 H 3.536868 4.578666 6.415353 3.889748 5.936379 48 H 4.640894 3.726992 4.690210 3.248678 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789165 6.651577 0.000000 9 N 9.721718 11.942468 7.610704 0.000000 10 C 1.318245 1.356455 6.091770 10.757575 0.000000 11 C 2.203850 1.314115 5.746166 11.695587 2.078488 12 C 2.430450 3.584108 3.283109 9.918473 3.457620 13 C 3.221847 4.405797 2.963319 9.986806 4.230464 14 C 4.648975 5.823607 2.467781 10.018829 5.719009 15 C 5.703296 6.883003 3.142084 10.299137 6.731294 16 C 4.935972 6.455213 1.300120 8.868126 6.158527 17 C 6.394566 8.085762 2.300854 7.743567 7.658967 18 C 5.661602 7.580926 1.375931 6.846025 6.970901 19 C 8.792095 11.025208 6.468955 1.158634 9.884894 20 C 6.125200 8.232588 2.455165 5.380106 7.419467 21 C 7.069023 9.143597 3.722329 4.820156 8.319640 22 C 7.816415 9.966063 4.862432 3.501060 9.016395 23 C 7.734712 9.966839 5.073005 2.586768 8.902564 24 C 6.876909 9.133825 4.233120 3.505125 8.061401 25 C 6.021285 8.234978 2.855525 4.824524 7.281147 26 C 3.702406 4.172079 4.422302 11.350020 4.319122 27 C 4.082572 4.502902 5.190487 11.583483 4.515754 28 C 5.068592 4.942448 6.532407 12.913175 5.204865 29 C 5.672080 5.102355 7.190799 13.960972 5.690918 30 C 5.400603 4.801296 6.662737 13.776250 5.528818 31 C 4.468192 4.327010 5.338328 12.531550 4.866867 32 H 2.092486 2.143154 6.809881 10.745503 1.076928 33 H 3.226183 2.143895 6.093662 12.474182 3.137061 34 H 3.386238 5.292491 2.029898 8.173754 4.614623 35 H 5.083477 5.901760 3.315726 10.920563 6.032932 36 H 7.280674 8.951953 3.338923 7.695926 8.525963 37 H 7.417268 9.360902 4.060846 5.622468 8.649430 38 H 8.652842 10.755624 5.819697 3.476950 9.817735 39 H 7.105118 9.360094 4.870885 3.484916 8.220658 40 H 5.547954 7.729010 2.501251 5.639042 6.798073 41 H 3.997218 4.827242 4.948762 10.816049 4.534249 42 H 6.587805 5.791745 8.259890 14.972125 6.464751 43 H 6.157803 5.301273 7.411720 14.657558 6.202028 44 H 3.273981 3.914146 3.771809 10.651479 4.104318 45 H 2.579391 4.189951 2.672814 8.938226 3.785602 46 H 5.611711 7.032354 2.938099 9.551413 6.684053 47 H 6.658602 7.847837 3.447480 10.482977 7.723562 48 H 5.917155 6.798897 4.142323 11.246170 6.789022 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498937 2.477774 17 C 7.071918 4.645321 4.779244 3.903468 4.685978 18 C 6.696427 4.258337 4.247305 3.658529 4.333343 19 C 10.704255 8.841621 8.905058 8.891497 9.204074 20 C 7.523766 5.235918 5.261355 4.916232 5.447538 21 C 8.466681 6.264487 6.496408 6.126551 6.741815 22 C 9.421366 7.344402 7.562092 7.319313 7.844899 23 C 9.536812 7.549556 7.604734 7.516074 7.880241 24 C 8.707902 6.719757 6.581238 6.570252 6.810108 25 C 7.670292 5.523566 5.328728 5.212404 5.507980 26 C 3.259593 2.525762 1.516947 2.515472 3.006572 27 C 3.943415 3.625350 2.523350 3.559701 3.579293 28 C 4.531428 4.763604 3.792511 4.700382 4.584064 29 C 4.582510 5.102002 4.331937 5.070114 5.086043 30 C 3.997523 4.386580 3.831889 4.401464 4.703011 31 C 3.290448 3.087008 2.547868 3.127863 3.706357 32 H 3.117407 4.442469 5.132794 6.640832 7.573796 33 H 1.077581 2.830805 3.658672 4.710733 5.873550 34 H 4.603842 2.599573 1.920297 2.527234 3.068565 35 H 4.668596 2.762352 2.159362 1.090497 2.156212 36 H 7.948887 5.591258 5.831105 4.937208 5.689540 37 H 8.607059 6.406927 6.778223 6.291641 7.028666 38 H 10.224487 8.199131 8.518515 8.249808 8.826493 39 H 9.038662 7.190323 6.928533 7.044337 7.142357 40 H 7.165397 5.052534 4.618481 4.582892 4.722868 41 H 4.418942 3.873270 2.715411 3.788723 3.673365 42 H 5.406028 6.148924 5.411201 6.114229 6.043617 43 H 4.481830 5.046265 4.675636 5.087272 5.452007 44 H 2.665273 1.087374 2.178346 2.673550 4.141055 45 H 3.283888 1.087797 2.157248 2.833812 4.199326 46 H 6.142459 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709605 3.022227 2.496051 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193555 5.732097 10.294079 6.750918 27 C 4.835446 7.200590 6.552168 10.588690 7.394054 28 C 6.077621 8.476372 7.895284 11.935720 8.770103 29 C 6.520179 8.906952 8.515509 12.945048 9.535679 30 C 5.821419 8.120834 7.908250 12.713391 9.053192 31 C 4.491693 6.768292 6.556201 11.450781 7.717603 32 H 7.019726 8.422458 7.637391 9.956721 7.914727 33 H 5.498907 7.237811 7.041697 11.446365 8.022502 34 H 2.529524 4.276036 3.264164 7.120493 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731864 2.718729 4.574225 2.152968 38 H 6.848463 5.060190 4.636395 2.663074 3.397058 39 H 6.161833 5.866958 4.619032 2.666452 3.396345 40 H 3.756428 4.016533 2.671388 4.586375 2.141197 41 H 4.860433 7.124754 6.299124 9.863627 6.960387 42 H 7.577930 9.966656 9.588024 13.970048 10.605073 43 H 6.461996 8.660896 8.591089 13.577658 9.806502 44 H 3.060618 4.679172 4.609136 9.551283 5.750793 45 H 2.612792 3.914373 3.434867 7.857996 4.297229 46 H 2.746476 4.795082 4.156549 8.493004 5.033079 47 H 2.700465 4.527347 4.398592 9.380582 5.563007 48 H 3.426835 5.714415 5.382092 10.168005 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780411 2.406076 1.382415 0.000000 26 C 8.006719 9.053886 9.029216 7.937264 6.724690 27 C 8.714698 9.636469 9.416521 8.208717 7.112201 28 C 10.091512 11.018847 10.782766 9.556895 8.479009 29 C 10.813082 11.837583 11.731425 10.566279 9.411066 30 C 10.258624 11.376337 11.430809 10.364252 9.128768 31 C 8.899551 10.035877 10.144044 9.126352 7.864617 32 H 8.766208 9.322821 9.097469 8.272119 7.647440 33 H 8.957879 10.007938 10.220197 9.410077 8.289033 34 H 5.171738 6.047483 5.879178 4.757094 3.587604 35 H 6.790270 8.055140 8.380815 7.520632 6.149030 36 H 2.920026 4.238646 5.259848 5.269690 4.275326 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304938 9.114512 8.760837 7.496313 6.497341 42 H 11.888733 12.904880 12.773581 11.589033 10.452534 43 H 10.959299 12.127318 12.268063 11.252486 9.987170 44 H 6.678126 7.855385 8.218793 7.485601 6.241785 45 H 5.251062 6.310038 6.565203 5.828766 4.665922 46 H 6.391696 7.365625 7.231931 6.067390 4.845286 47 H 6.770584 7.910643 8.043886 7.063532 5.760940 48 H 7.795468 8.883879 8.868128 7.746127 6.474169 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219415 5.217206 5.837722 6.421937 6.417077 33 H 3.299348 4.156631 4.572543 4.310201 3.475505 34 H 3.183460 3.589355 4.971579 5.853324 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237580 8.269567 9.538230 9.933408 9.099125 37 H 8.289504 9.135563 10.493398 11.097888 10.419954 38 H 10.022311 10.652035 12.034723 12.820194 12.310166 39 H 8.176294 8.266917 9.568598 10.673197 10.610429 40 H 5.921107 6.188404 7.535818 8.523246 8.337650 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236072 45 H 3.446107 4.434944 5.672228 6.126196 5.453391 46 H 3.356481 3.618676 4.725463 5.487676 5.321958 47 H 3.999976 4.622962 5.535492 5.919129 5.450317 48 H 2.664985 3.048434 3.806705 4.220466 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842028 0.000000 33 H 2.878343 4.148060 0.000000 34 H 4.418748 5.252818 5.157678 0.000000 35 H 2.790452 7.032587 4.431225 3.528522 0.000000 36 H 7.750779 9.266381 8.091044 5.310261 5.194024 37 H 9.043792 9.166872 9.002306 5.702558 6.803444 38 H 10.955897 10.101525 10.795754 7.067895 8.924630 39 H 9.443337 8.329724 9.800527 5.026521 8.055899 40 H 7.130445 7.186674 7.784764 2.795179 5.600135 41 H 3.357011 5.088618 4.841901 3.145997 4.416491 42 H 3.376704 7.120438 5.082399 6.901674 5.937981 43 H 2.127786 7.110599 3.742440 6.533517 4.513868 44 H 2.948576 5.147011 2.581324 3.520631 2.464787 45 H 4.132132 4.646101 3.732571 2.361640 3.245273 46 H 4.347505 7.416416 6.336809 2.607514 3.053049 47 H 4.501468 8.586355 6.694000 3.903173 2.518046 48 H 3.199105 7.636117 5.733031 3.698599 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297292 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838698 10.154473 7.450106 5.522670 42 H 10.988245 12.176648 13.891996 11.657943 9.545079 43 H 9.585844 11.034337 13.026402 11.553245 9.242460 44 H 5.546345 6.652825 8.645540 8.045803 5.849798 45 H 4.817961 5.401879 7.141780 6.379186 4.346131 46 H 5.810459 6.836005 8.392482 6.285609 3.953920 47 H 5.427330 6.972957 8.846548 7.466390 5.083467 48 H 6.717026 8.086099 9.876452 7.999752 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213781 4.689126 0.000000 45 H 4.473072 7.183200 6.118078 1.769820 0.000000 46 H 3.387630 6.440856 6.183999 4.647814 4.310882 47 H 4.739939 6.824273 6.074690 4.784559 4.893269 48 H 3.332806 5.111110 4.706335 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115348479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717322668 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000003 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000276 -0.000001623 -0.000001742 2 9 0.000000017 -0.000000609 -0.000000634 3 9 0.000002423 0.000001721 0.000001090 4 8 0.000000634 0.000000474 0.000000340 5 7 -0.000000861 0.000000491 0.000000776 6 7 -0.000001163 0.000000771 0.000001357 7 7 -0.000001406 0.000001045 0.000001694 8 7 -0.000000204 -0.000000387 -0.000000605 9 7 -0.000001266 0.000000464 0.000000826 10 6 -0.000001429 0.000001303 0.000001773 11 6 -0.000001201 0.000000540 0.000000834 12 6 -0.000000840 -0.000000128 0.000000187 13 6 0.000000270 0.000000105 -0.000000150 14 6 0.000000596 -0.000000583 -0.000000668 15 6 0.000001640 -0.000000362 -0.000000881 16 6 0.000000197 -0.000001063 -0.000000881 17 6 -0.000000757 -0.000001566 -0.000001453 18 6 -0.000000478 -0.000000730 -0.000000913 19 6 -0.000001041 0.000000262 0.000000739 20 6 -0.000000524 -0.000000663 -0.000000656 21 6 -0.000001357 -0.000000896 -0.000000407 22 6 -0.000001384 -0.000000708 -0.000000140 23 6 -0.000000928 -0.000000056 0.000000106 24 6 -0.000000366 0.000000315 0.000000328 25 6 0.000000043 -0.000000110 0.000000112 26 6 0.000000880 0.000000456 0.000000081 27 6 0.000001362 0.000000960 0.000000529 28 6 0.000001769 0.000001125 0.000000670 29 6 0.000001752 0.000000794 0.000000349 30 6 0.000001157 0.000000227 -0.000000174 31 6 0.000000757 -0.000000081 -0.000000218 32 1 -0.000001544 0.000001711 0.000002388 33 1 -0.000001119 0.000000144 0.000000538 34 1 0.000000373 0.000000397 0.000000251 35 1 0.000000484 -0.000000843 -0.000001162 36 1 -0.000001136 -0.000001916 -0.000001697 37 1 -0.000001750 -0.000001364 -0.000000919 38 1 -0.000001993 -0.000000878 -0.000000307 39 1 0.000000011 0.000000767 0.000000809 40 1 0.000000349 0.000000248 0.000000211 41 1 0.000001516 0.000001195 0.000000797 42 1 0.000002028 0.000000996 0.000000453 43 1 0.000000939 -0.000000064 -0.000000350 44 1 -0.000000861 -0.000000524 -0.000000269 45 1 -0.000000989 -0.000000201 0.000000145 46 1 0.000001753 -0.000000063 -0.000000722 47 1 0.000001892 -0.000000834 -0.000001536 48 1 0.000002031 -0.000000261 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000045 Search for a local minimum. Step number 248 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 151 153 154 155 156 157 158 159 161 162 163 164 166 168 169 171 174 175 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 213 215 216 217 218 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 DE= 2.32D-11 DEPred=-3.33D-12 R=-6.97D+00 Trust test=-6.97D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00049 0.00185 0.00275 0.00480 0.00577 Eigenvalues --- 0.00641 0.00743 0.00996 0.01267 0.01320 Eigenvalues --- 0.01410 0.01606 0.01780 0.01850 0.01951 Eigenvalues --- 0.01990 0.02030 0.02100 0.02131 0.02170 Eigenvalues --- 0.02189 0.02201 0.02239 0.02266 0.02310 Eigenvalues --- 0.02360 0.02369 0.02423 0.02525 0.02828 Eigenvalues --- 0.02964 0.03580 0.03895 0.04018 0.04377 Eigenvalues --- 0.04748 0.04770 0.04861 0.05284 0.05417 Eigenvalues --- 0.05545 0.05599 0.05716 0.06585 0.06848 Eigenvalues --- 0.07986 0.08232 0.08333 0.08662 0.10142 Eigenvalues --- 0.11848 0.12375 0.12915 0.13292 0.13713 Eigenvalues --- 0.13970 0.14449 0.14719 0.14883 0.14980 Eigenvalues --- 0.15269 0.15485 0.15804 0.15987 0.16710 Eigenvalues --- 0.17060 0.17569 0.18171 0.19246 0.19970 Eigenvalues --- 0.20336 0.20660 0.21057 0.21641 0.21764 Eigenvalues --- 0.22189 0.22376 0.22667 0.23158 0.23734 Eigenvalues --- 0.24416 0.24560 0.25545 0.26123 0.26342 Eigenvalues --- 0.27844 0.28530 0.29459 0.29906 0.30228 Eigenvalues --- 0.32666 0.32787 0.33292 0.34579 0.35168 Eigenvalues --- 0.35894 0.36755 0.37427 0.39334 0.39867 Eigenvalues --- 0.40762 0.41189 0.42429 0.43213 0.43464 Eigenvalues --- 0.44128 0.44708 0.45235 0.46043 0.46605 Eigenvalues --- 0.47237 0.47695 0.47807 0.48408 0.48585 Eigenvalues --- 0.48761 0.49253 0.49383 0.50711 0.51719 Eigenvalues --- 0.52730 0.53422 0.53897 0.54305 0.55222 Eigenvalues --- 0.56092 0.57500 0.59066 0.60039 0.60793 Eigenvalues --- 0.61623 0.63320 0.64091 0.65536 0.67107 Eigenvalues --- 0.70486 0.74134 1.32623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.77814731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.87459373D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 0.00000 0.00000 0.00000 0.00000 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0.00000 -1.00951 D48 0.06410 0.00000 0.00000 -0.00000 -0.00000 0.06410 D49 -3.07967 -0.00000 0.00000 -0.00000 -0.00000 -3.07967 D50 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 D51 -0.98686 -0.00000 0.00000 -0.00000 -0.00000 -0.98686 D52 -2.02272 -0.00000 0.00000 -0.00000 -0.00000 -2.02273 D53 1.11669 -0.00000 0.00000 -0.00000 -0.00000 1.11669 D54 1.01117 0.00000 0.00000 -0.00000 -0.00000 1.01117 D55 3.10837 0.00000 0.00000 -0.00000 -0.00000 3.10837 D56 -1.07534 0.00000 0.00000 -0.00000 -0.00000 -1.07534 D57 -1.11555 -0.00000 0.00000 -0.00000 -0.00000 -1.11555 D58 0.98165 -0.00000 0.00000 -0.00000 -0.00000 0.98165 D59 3.08113 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D60 3.08635 -0.00000 0.00000 -0.00000 -0.00000 3.08635 D61 -1.09963 -0.00000 0.00000 -0.00000 -0.00000 -1.09964 D62 0.99984 -0.00000 0.00000 -0.00000 -0.00000 0.99984 D63 2.30276 -0.00000 0.00000 0.00000 0.00000 2.30276 D64 -0.84486 -0.00000 0.00000 0.00000 0.00000 -0.84486 D65 -1.84244 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.890010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904997 8.064256 6.675677 2 9 0 -1.752088 11.004197 3.035854 3 9 0 2.296316 9.258795 -0.100033 4 8 0 1.182299 8.323105 4.443766 5 7 0 1.088870 11.261548 5.002160 6 7 0 2.345380 11.047028 5.440349 7 7 0 2.230178 12.965972 4.247764 8 7 0 -0.469176 7.321265 6.504808 9 7 0 3.560772 4.031870 12.060185 10 6 0 2.985819 12.095764 4.963105 11 6 0 1.043367 12.403343 4.290510 12 6 0 0.041206 10.303143 5.229383 13 6 0 0.060702 9.131443 4.219257 14 6 0 -1.251240 8.299382 4.378401 15 6 0 -1.236363 7.070974 3.468119 16 6 0 -1.416648 7.872523 5.805721 17 6 0 -2.172764 7.350926 8.051041 18 6 0 -0.872586 7.022495 7.785895 19 6 0 2.813049 4.542578 11.337330 20 6 0 0.073906 6.393682 8.712178 21 6 0 -0.174355 6.353326 10.086973 22 6 0 0.717546 5.746442 10.949452 23 6 0 1.888253 5.170113 10.448214 24 6 0 2.150193 5.213581 9.076944 25 6 0 1.249500 5.820095 8.221396 26 6 0 0.169080 9.642183 2.794993 27 6 0 1.207093 9.217001 1.972980 28 6 0 1.289288 9.684023 0.674068 29 6 0 0.369477 10.570378 0.144972 30 6 0 -0.666696 11.007046 0.957912 31 6 0 -0.744668 10.537904 2.253329 32 1 0 4.037236 12.242225 5.144334 33 1 0 0.133760 12.770097 3.844095 34 1 0 1.064421 7.914940 5.314798 35 1 0 -2.087819 8.945203 4.109634 36 1 0 -2.732575 7.191856 8.956070 37 1 0 -1.064050 6.817183 10.490091 38 1 0 0.522165 5.721158 12.011691 39 1 0 3.056746 4.769674 8.691767 40 1 0 1.444440 5.849683 7.159625 41 1 0 1.945716 8.532845 2.358651 42 1 0 0.472461 10.911541 -0.874150 43 1 0 -1.409209 11.707136 0.604464 44 1 0 -0.910995 10.826163 5.183063 45 1 0 0.174135 9.901052 6.231359 46 1 0 -0.369851 6.454996 3.699072 47 1 0 -2.138618 6.477993 3.608780 48 1 0 -1.178036 7.372881 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818793 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216764 4.771022 0.000000 5 N 5.382780 3.464626 5.612603 2.992487 0.000000 6 N 6.163557 4.751071 5.822028 3.125011 1.347904 7 N 7.502773 4.601709 5.714094 4.763683 2.185579 8 N 2.552343 5.219530 7.417944 2.824704 4.495697 9 N 9.330554 12.580874 13.296259 9.059894 10.401647 10 C 7.340823 5.230065 5.844585 4.213710 2.072645 11 C 6.332952 3.368432 5.543909 4.085478 1.346184 12 C 3.972971 2.918724 5.880379 2.416575 1.437975 13 C 3.996030 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060932 5.793271 2.434533 3.826176 15 C 3.749583 3.990372 5.477051 2.893034 5.031988 16 C 1.734580 4.194290 7.112368 2.968581 4.290550 17 C 1.713660 6.218960 9.489607 5.021356 5.935225 18 C 2.539399 6.260221 8.788107 4.133276 5.437468 19 C 8.174918 11.467672 12.382366 8.029506 9.394240 20 C 3.976433 7.537358 9.529063 4.813581 6.204072 21 C 4.692614 8.592911 10.877548 6.129137 7.179255 22 C 6.063022 9.816726 11.701293 7.012784 8.119394 23 C 6.751544 10.110970 11.320307 6.818587 8.210000 24 C 6.280715 9.233299 10.030055 5.663241 7.369408 25 C 4.968436 7.923023 9.064583 4.532115 6.324452 26 C 5.196105 2.367273 3.612935 2.342014 2.887896 27 C 6.352438 3.616700 2.342122 2.627632 3.656512 28 C 7.498999 4.070732 1.339461 4.009260 4.610980 29 C 7.723531 3.611985 2.343712 4.918388 4.958580 30 C 6.809027 2.344339 3.599315 4.772159 4.416189 31 C 5.508459 1.358186 4.052408 3.662861 3.382543 32 H 8.245911 6.284479 6.279733 4.899078 3.110435 33 H 6.276690 2.707042 5.706316 4.608121 2.128161 34 H 4.198877 4.761283 5.713484 0.969119 3.361268 35 H 2.833448 2.346311 6.086071 3.345492 4.031552 36 H 2.447652 7.109449 10.562906 6.080037 6.840998 37 H 4.415204 8.577303 11.375598 6.623589 7.382739 38 H 6.760813 10.660599 12.741912 8.029906 8.952687 39 H 7.103610 9.694510 9.900818 5.846875 7.722057 40 H 4.904707 7.334323 8.065381 3.682720 5.836898 41 H 6.510432 4.498882 2.587479 2.230359 3.894630 42 H 8.747236 4.499481 2.580169 5.956853 5.918908 43 H 7.236545 2.554084 4.496843 5.736533 5.077270 44 H 3.719149 2.312929 6.376095 3.345704 2.054689 45 H 3.612796 3.890825 6.708403 2.588784 2.049053 46 H 4.228104 4.800591 5.422447 2.540388 5.189302 47 H 3.536867 4.578665 6.415355 3.889747 5.936378 48 H 4.640893 3.726991 4.690213 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651577 0.000000 9 N 9.721721 11.942470 7.610705 0.000000 10 C 1.318245 1.356455 6.091771 10.757578 0.000000 11 C 2.203850 1.314115 5.746165 11.695586 2.078488 12 C 2.430450 3.584108 3.283107 9.918471 3.457621 13 C 3.221845 4.405797 2.963318 9.986806 4.230463 14 C 4.648975 5.823607 2.467781 10.018829 5.719009 15 C 5.703295 6.883004 3.142085 10.299139 6.731294 16 C 4.935973 6.455214 1.300119 8.868126 6.158529 17 C 6.394569 8.085762 2.300854 7.743566 7.658969 18 C 5.661604 7.580925 1.375931 6.846025 6.970903 19 C 8.792098 11.025210 6.468955 1.158634 9.884898 20 C 6.125202 8.232588 2.455165 5.380106 7.419469 21 C 7.069018 9.143589 3.722328 4.820156 8.319634 22 C 7.816411 9.966057 4.862431 3.501060 9.016390 23 C 7.734715 9.966841 5.073005 2.586768 8.902567 24 C 6.876920 9.133835 4.233121 3.505126 8.061413 25 C 6.021296 8.234988 2.855527 4.824524 7.281159 26 C 3.702402 4.172078 4.422302 11.350021 4.319119 27 C 4.082566 4.502902 5.190488 11.583485 4.515749 28 C 5.068584 4.942445 6.532408 12.913177 5.204859 29 C 5.672072 5.102350 7.190799 13.960973 5.690910 30 C 5.400596 4.801291 6.662736 13.776249 5.528811 31 C 4.468188 4.327007 5.338327 12.531550 4.866863 32 H 2.092486 2.143154 6.809882 10.745509 1.076927 33 H 3.226183 2.143895 6.093660 12.474180 3.137061 34 H 3.386236 5.292492 2.029900 8.173754 4.614623 35 H 5.083475 5.901758 3.315726 10.920563 6.032930 36 H 7.280678 8.951954 3.338923 7.695925 8.525967 37 H 7.417257 9.360886 4.060844 5.622468 8.649417 38 H 8.652834 10.755612 5.819696 3.476950 9.817726 39 H 7.105135 9.360111 4.870887 3.484916 8.220678 40 H 5.547973 7.729029 2.501254 5.639042 6.798094 41 H 3.997213 4.827243 4.948763 10.816051 4.534246 42 H 6.587797 5.791740 8.259890 14.972126 6.464743 43 H 6.157797 5.301267 7.411719 14.657557 6.202020 44 H 3.273982 3.914145 3.771806 10.651475 4.104318 45 H 2.579392 4.189951 2.672812 8.938223 3.785603 46 H 5.611710 7.032355 2.938102 9.551416 6.684053 47 H 6.658601 7.847837 3.447481 10.482978 7.723562 48 H 5.917153 6.798898 4.142324 11.246173 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892303 2.506852 1.498936 2.477774 17 C 7.071917 4.645320 4.779244 3.903468 4.685978 18 C 6.696425 4.258335 4.247304 3.658529 4.333344 19 C 10.704255 8.841619 8.905058 8.891497 9.204075 20 C 7.523764 5.235916 5.261354 4.916232 5.447539 21 C 8.466672 6.264479 6.496404 6.126549 6.741817 22 C 9.421358 7.344395 7.562089 7.319312 7.844902 23 C 9.536811 7.549554 7.604734 7.516075 7.880242 24 C 8.707909 6.719761 6.581241 6.570253 6.810109 25 C 7.670300 5.523570 5.328731 5.212406 5.507981 26 C 3.259594 2.525762 1.516947 2.515472 3.006573 27 C 3.943415 3.625349 2.523350 3.559702 3.579295 28 C 4.531427 4.763603 3.792511 4.700383 4.584066 29 C 4.582508 5.102001 4.331937 5.070115 5.086045 30 C 3.997520 4.386579 3.831889 4.401464 4.703012 31 C 3.290447 3.087007 2.547868 3.127863 3.706357 32 H 3.117407 4.442469 5.132793 6.640832 7.573796 33 H 1.077581 2.830804 3.658673 4.710732 5.873551 34 H 4.603842 2.599572 1.920297 2.527236 3.068567 35 H 4.668594 2.762351 2.159362 1.090497 2.156212 36 H 7.948886 5.591258 5.831105 4.937208 5.689540 37 H 8.607043 6.406914 6.778216 6.291638 7.028669 38 H 10.224474 8.199122 8.518510 8.249807 8.826496 39 H 9.038676 7.190331 6.928539 7.044339 7.142357 40 H 7.165413 5.052544 4.618489 4.582895 4.722867 41 H 4.418944 3.873270 2.715411 3.788724 3.673366 42 H 5.406026 6.148922 5.411200 6.114230 6.043619 43 H 4.481826 5.046264 4.675635 5.087272 5.452008 44 H 2.665272 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142460 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500070 2.167306 1.088796 48 H 5.807268 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396481 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712921 1.397101 26 C 3.835454 6.193555 5.732097 10.294079 6.750918 27 C 4.835446 7.200590 6.552168 10.588692 7.394055 28 C 6.077622 8.476372 7.895284 11.935722 8.770104 29 C 6.520179 8.906951 8.515509 12.945049 9.535679 30 C 5.821419 8.120834 7.908248 12.713390 9.053191 31 C 4.491693 6.768290 6.556200 11.450780 7.717602 32 H 7.019728 8.422462 7.637394 9.956727 7.914731 33 H 5.498906 7.237807 7.041693 11.446363 8.022499 34 H 2.529527 4.276038 3.264165 7.120493 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203985 6.591132 2.927951 37 H 4.814705 2.731866 2.718729 4.574226 2.152967 38 H 6.848462 5.060191 4.636395 2.663074 3.397058 39 H 6.161834 5.866956 4.619032 2.666451 3.396344 40 H 3.756430 4.016531 2.671388 4.586375 2.141196 41 H 4.860433 7.124754 6.299124 9.863629 6.960389 42 H 7.577931 9.966655 9.588024 13.970049 10.605073 43 H 6.461995 8.660894 8.591087 13.577657 9.806501 44 H 3.060616 4.679170 4.609132 9.551280 5.750789 45 H 2.612793 3.914374 3.434865 7.857993 4.297227 46 H 2.746477 4.795083 4.156551 8.493007 5.033082 47 H 2.700464 4.527346 4.398593 9.380583 5.563008 48 H 3.426835 5.714414 5.382092 10.168007 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006715 9.053883 9.029217 7.937268 6.724694 27 C 8.714696 9.636467 9.416522 8.208722 7.112206 28 C 10.091510 11.018845 10.782768 9.556900 8.479014 29 C 10.813078 11.837580 11.731425 10.566283 9.411071 30 C 10.258619 11.376333 11.430809 10.364255 9.128772 31 C 8.899547 10.035873 10.144043 9.126355 7.864620 32 H 8.766203 9.322818 9.097475 8.272134 7.647453 33 H 8.957868 10.007928 10.220195 9.410082 8.289039 34 H 5.171736 6.047482 5.879178 4.757098 3.587610 35 H 6.790269 8.055139 8.380815 7.520633 6.149031 36 H 2.920028 4.238647 5.259847 5.269687 4.275324 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304936 9.114511 8.760839 7.496318 6.497347 42 H 11.888730 12.904878 12.773581 11.589038 10.452539 43 H 10.959293 12.127313 12.268062 11.252489 9.987173 44 H 6.678116 7.855377 8.218790 7.485603 6.241788 45 H 5.251054 6.310030 6.565200 5.828769 4.665926 46 H 6.391700 7.365629 7.231934 6.067391 4.845287 47 H 6.770588 7.910646 8.043887 7.063530 5.760938 48 H 7.795469 8.883881 8.868129 7.746128 6.474170 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219412 5.217201 5.837714 6.421928 6.417069 33 H 3.299350 4.156634 4.572546 4.310202 3.475505 34 H 3.183460 3.589355 4.971579 5.853323 5.616079 35 H 2.703266 3.936446 4.873789 4.939437 4.025436 36 H 7.237580 8.269567 9.538230 9.933407 9.099125 37 H 8.289497 9.135557 10.493392 11.097880 10.419946 38 H 10.022306 10.652031 12.034719 12.820189 12.310160 39 H 8.176301 8.266925 9.568607 10.673204 10.610436 40 H 5.921116 6.188413 7.535827 8.523254 8.337658 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204555 4.236071 45 H 3.446106 4.434943 5.672227 6.126195 5.453390 46 H 3.356482 3.618677 4.725464 5.487678 5.321959 47 H 3.999977 4.622963 5.535495 5.919131 5.450319 48 H 2.664986 3.048436 3.806708 4.220469 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842023 0.000000 33 H 2.878343 4.148060 0.000000 34 H 4.418748 5.252817 5.157678 0.000000 35 H 2.790451 7.032586 4.431223 3.528523 0.000000 36 H 7.750778 9.266386 8.091040 5.310263 5.194024 37 H 9.043783 9.166860 9.002288 5.702553 6.803441 38 H 10.955890 10.101516 10.795740 7.067892 8.924628 39 H 9.443343 8.329746 9.800538 5.026528 8.055901 40 H 7.130453 7.186696 7.784777 2.795191 5.600138 41 H 3.357011 5.088614 4.841905 3.145997 4.416490 42 H 3.376704 7.120428 5.082399 6.901674 5.937980 43 H 2.127786 7.110591 3.742439 6.533516 4.513867 44 H 2.948576 5.147011 2.581323 3.520630 2.464786 45 H 4.132131 4.646102 3.732570 2.361638 3.245274 46 H 4.347505 7.416416 6.336810 2.607517 3.053049 47 H 4.501469 8.586354 6.694001 3.903175 2.518047 48 H 3.199106 7.636116 5.733033 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281167 4.940367 4.283844 0.000000 40 H 4.740896 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838694 10.154470 7.450115 5.522680 42 H 10.988245 12.176641 13.891991 11.657951 9.545087 43 H 9.585842 11.034328 13.026395 11.553251 9.242467 44 H 5.546343 6.652811 8.645529 8.045808 5.849806 45 H 4.817962 5.401865 7.141770 6.379193 4.346142 46 H 5.810460 6.836009 8.392487 6.285609 3.953919 47 H 5.427329 6.972961 8.846552 7.466387 5.083462 48 H 6.717025 8.086100 9.876454 7.999754 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213780 4.689125 0.000000 45 H 4.473071 7.183198 6.118077 1.769820 0.000000 46 H 3.387631 6.440858 6.183999 4.647813 4.310882 47 H 4.739940 6.824275 6.074692 4.784559 4.893270 48 H 3.332807 5.111113 4.706336 4.428247 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116447856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718422020 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000010 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000253 -0.000001705 -0.000001727 2 9 -0.000000016 -0.000000488 -0.000000635 3 9 0.000002326 0.000001759 0.000001143 4 8 0.000000573 0.000000529 0.000000474 5 7 -0.000000905 0.000000538 0.000000764 6 7 -0.000001014 0.000000812 0.000001429 7 7 -0.000001534 0.000000956 0.000001635 8 7 -0.000000071 -0.000000451 -0.000000733 9 7 -0.000001268 0.000000473 0.000000801 10 6 -0.000001535 0.000001237 0.000001845 11 6 -0.000001064 0.000000638 0.000000801 12 6 -0.000000758 -0.000000186 0.000000228 13 6 0.000000257 0.000000006 -0.000000202 14 6 0.000000666 -0.000000552 -0.000000660 15 6 0.000001675 -0.000000303 -0.000000919 16 6 0.000000151 -0.000000879 -0.000000972 17 6 -0.000000832 -0.000001458 -0.000001388 18 6 -0.000000482 -0.000000860 -0.000000869 19 6 -0.000001355 0.000000433 0.000000510 20 6 -0.000000538 -0.000000618 -0.000000712 21 6 -0.000001323 -0.000000974 -0.000000313 22 6 -0.000001081 -0.000000886 -0.000000236 23 6 -0.000000836 -0.000000083 0.000000145 24 6 -0.000000358 0.000000290 0.000000701 25 6 0.000000114 -0.000000140 0.000000101 26 6 0.000000967 0.000000325 0.000000126 27 6 0.000001391 0.000000957 0.000000504 28 6 0.000001867 0.000001079 0.000000638 29 6 0.000001809 0.000000767 0.000000297 30 6 0.000001064 0.000000265 -0.000000174 31 6 0.000000735 -0.000000126 -0.000000229 32 1 -0.000001518 0.000001710 0.000002388 33 1 -0.000001143 0.000000155 0.000000538 34 1 0.000000370 0.000000363 0.000000194 35 1 0.000000470 -0.000000926 -0.000001117 36 1 -0.000001174 -0.000001928 -0.000001613 37 1 -0.000001834 -0.000001334 -0.000000909 38 1 -0.000002024 -0.000000876 -0.000000371 39 1 -0.000000046 0.000000846 0.000000809 40 1 0.000000339 0.000000292 0.000000160 41 1 0.000001503 0.000001223 0.000000792 42 1 0.000002035 0.000001013 0.000000422 43 1 0.000000904 -0.000000025 -0.000000392 44 1 -0.000000917 -0.000000495 -0.000000274 45 1 -0.000000980 -0.000000188 0.000000138 46 1 0.000001794 -0.000000071 -0.000000686 47 1 0.000001818 -0.000000859 -0.000001530 48 1 0.000002029 -0.000000255 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000068 Search for a local minimum. Step number 249 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 215 216 217 218 219 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 DE= 1.82D-12 DEPred=-1.89D-12 R=-9.62D-01 Trust test=-9.62D-01 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00011 0.00121 0.00250 0.00382 0.00565 Eigenvalues --- 0.00646 0.00660 0.00906 0.01029 0.01268 Eigenvalues --- 0.01466 0.01496 0.01544 0.01710 0.01858 Eigenvalues --- 0.01957 0.02002 0.02090 0.02128 0.02158 Eigenvalues --- 0.02171 0.02192 0.02215 0.02253 0.02291 Eigenvalues --- 0.02336 0.02377 0.02429 0.02514 0.02855 Eigenvalues --- 0.02986 0.03288 0.03636 0.03919 0.04182 Eigenvalues --- 0.04458 0.04552 0.04907 0.05101 0.05361 Eigenvalues --- 0.05519 0.05671 0.05771 0.05814 0.07035 Eigenvalues --- 0.07551 0.08219 0.08530 0.08676 0.09535 Eigenvalues --- 0.10737 0.11647 0.12944 0.13125 0.13671 Eigenvalues --- 0.14103 0.14279 0.14588 0.14777 0.15054 Eigenvalues --- 0.15194 0.15510 0.15703 0.15769 0.16632 Eigenvalues --- 0.16986 0.17291 0.17811 0.18737 0.19468 Eigenvalues --- 0.19947 0.20485 0.21183 0.21529 0.21922 Eigenvalues --- 0.22038 0.22325 0.22945 0.23077 0.23420 Eigenvalues --- 0.24074 0.24440 0.24756 0.25660 0.26621 Eigenvalues --- 0.27366 0.28553 0.29286 0.29636 0.29908 Eigenvalues --- 0.31225 0.32268 0.33117 0.34780 0.35604 Eigenvalues --- 0.36039 0.36597 0.37326 0.39216 0.39652 Eigenvalues --- 0.40738 0.41290 0.42365 0.43336 0.43495 Eigenvalues --- 0.43723 0.44748 0.45780 0.46247 0.46809 Eigenvalues --- 0.47649 0.48057 0.48216 0.48551 0.49080 Eigenvalues --- 0.49588 0.49737 0.50739 0.50930 0.51448 Eigenvalues --- 0.52541 0.53176 0.54514 0.54580 0.54622 Eigenvalues --- 0.56016 0.57504 0.59018 0.60123 0.61254 Eigenvalues --- 0.62309 0.63293 0.63852 0.65840 0.68148 Eigenvalues --- 0.70497 0.74166 1.32562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.02574189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12333861D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011050 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 3.27788 -0.00000 0.00000 -0.00001 -0.00001 3.27787 R2 3.23835 0.00000 0.00000 -0.00001 -0.00001 3.23834 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 0.00001 0.00001 2.53122 R5 2.64683 0.00000 0.00000 0.00001 0.00001 2.64684 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00001 0.00001 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00002 -0.00002 2.45685 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00001 0.00001 2.03510 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00001 0.00001 2.05564 R21 2.95115 -0.00000 0.00000 -0.00001 -0.00001 2.95114 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88937 R24 2.83258 -0.00000 0.00000 -0.00001 -0.00001 2.83257 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00001 -0.00001 2.05752 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 -0.00000 -0.00000 2.03333 R31 2.77040 0.00000 0.00000 0.00002 0.00002 2.77042 R32 2.69879 -0.00000 0.00000 -0.00001 -0.00001 2.69878 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62799 R44 2.62573 0.00000 0.00000 -0.00001 -0.00001 2.62573 R45 2.61305 -0.00000 0.00000 0.00001 0.00001 2.61305 R46 2.03738 -0.00000 0.00000 0.00001 0.00001 2.03739 R47 2.61276 -0.00000 0.00000 -0.00001 -0.00001 2.61275 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00003 0.00003 1.86477 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00001 -0.00001 2.24491 A6 1.78092 -0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 0.00001 0.00001 2.11952 A11 2.14763 -0.00000 0.00000 -0.00001 -0.00001 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 -0.00001 -0.00001 2.13673 A14 2.21824 0.00000 0.00000 0.00001 0.00001 2.21825 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00001 0.00001 1.88672 A17 1.87851 0.00000 0.00000 -0.00001 -0.00001 1.87850 A18 1.92570 0.00000 0.00000 -0.00002 -0.00002 1.92567 A19 1.89643 0.00000 0.00000 0.00002 0.00002 1.89646 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 -0.00000 0.00000 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2.14216 0.00000 0.00000 -0.00001 -0.00001 2.14215 A41 2.15597 -0.00000 0.00000 0.00001 0.00001 2.15598 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 -0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07947 A54 2.09217 -0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 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D29 3.14081 -0.00000 0.00000 -0.00005 -0.00005 3.14076 D30 1.20655 -0.00000 0.00000 -0.00005 -0.00005 1.20650 D31 -2.96044 -0.00000 0.00000 -0.00006 -0.00006 -2.96050 D32 -0.85145 0.00000 0.00000 -0.00003 -0.00003 -0.85148 D33 -2.96093 -0.00000 0.00000 -0.00006 -0.00006 -2.96099 D34 -0.84474 -0.00000 0.00000 -0.00006 -0.00006 -0.84481 D35 1.26426 0.00000 0.00000 -0.00004 -0.00004 1.26421 D36 -0.87819 0.00000 0.00000 -0.00006 -0.00006 -0.87824 D37 1.23800 -0.00000 0.00000 -0.00006 -0.00006 1.23794 D38 -2.93618 0.00000 0.00000 -0.00004 -0.00004 -2.93622 D39 -0.96035 0.00000 0.00000 0.00001 0.00001 -0.96035 D40 1.16495 -0.00000 0.00000 -0.00000 -0.00000 1.16494 D41 -3.05618 0.00000 0.00000 0.00001 0.00001 -3.05617 D42 -3.07239 0.00000 0.00000 0.00001 0.00001 -3.07238 D43 -0.94709 -0.00000 0.00000 0.00000 0.00000 -0.94709 D44 1.11497 0.00000 0.00000 0.00001 0.00001 1.11498 D45 1.08631 -0.00000 0.00000 0.00001 0.00001 1.08633 D46 -3.07157 -0.00000 0.00000 -0.00000 -0.00000 -3.07157 D47 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D84 -3.14145 0.00000 0.00000 -0.00002 -0.00002 -3.14147 D85 0.00616 0.00000 0.00000 -0.00001 -0.00001 0.00615 D86 3.13793 0.00000 0.00000 0.00001 0.00001 3.13794 D87 -3.11500 -0.00000 0.00000 -0.00002 -0.00002 -3.11502 D88 0.01678 -0.00000 0.00000 -0.00001 -0.00001 0.01677 D89 3.14087 0.00000 0.00000 -0.00001 -0.00001 3.14086 D90 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D91 0.00900 0.00000 0.00000 -0.00002 -0.00002 0.00898 D92 -3.12998 -0.00000 0.00000 -0.00002 -0.00002 -3.13000 D93 3.13923 -0.00000 0.00000 0.00001 0.00001 3.13924 D94 0.00003 -0.00000 0.00000 0.00001 0.00001 0.00004 D95 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13901 -0.00000 0.00000 0.00001 0.00001 3.13902 D97 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D98 -3.13378 0.00000 0.00000 0.00001 0.00001 -3.13377 D99 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13457 D102 -0.01706 -0.00000 0.00000 0.00002 0.00002 -0.01705 D103 -0.00496 -0.00000 0.00000 -0.00001 -0.00001 -0.00497 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00001 0.00001 -3.13462 D107 -3.11112 0.00000 0.00000 0.00002 0.00002 -3.11111 D108 0.00486 0.00000 0.00000 0.00002 0.00002 0.00488 D109 -3.13947 0.00000 0.00000 0.00001 0.00001 -3.13946 D110 -0.00047 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D111 0.01227 -0.00000 0.00000 -0.00001 -0.00001 0.01226 D112 -3.13192 -0.00000 0.00000 -0.00002 -0.00002 -3.13194 D113 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00001 0.00001 -0.00492 D115 0.00621 -0.00000 0.00000 0.00002 0.00002 0.00623 D116 3.13925 -0.00000 0.00000 0.00003 0.00003 3.13928 D117 -0.00627 -0.00000 0.00000 -0.00001 -0.00001 -0.00628 D118 3.12993 0.00000 0.00000 -0.00001 -0.00001 3.12993 D119 -3.13917 -0.00000 0.00000 -0.00002 -0.00002 -3.13918 D120 -0.00296 -0.00000 0.00000 -0.00002 -0.00002 -0.00298 D121 3.11709 -0.00000 0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 0.00000 0.00000 -0.00001 -0.00001 0.00081 D123 -0.01925 -0.00000 0.00000 -0.00001 -0.00001 -0.01926 D124 -3.13552 -0.00000 0.00000 -0.00001 -0.00001 -3.13553 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000479 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-1.365810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904915 8.064413 6.675749 2 9 0 -1.752205 11.004078 3.035752 3 9 0 2.296435 9.258938 -0.099975 4 8 0 1.182310 8.323186 4.443780 5 7 0 1.088824 11.261608 5.002132 6 7 0 2.345306 11.047130 5.440419 7 7 0 2.230172 12.965965 4.247650 8 7 0 -0.469149 7.321293 6.504832 9 7 0 3.560702 4.031617 12.060130 10 6 0 2.985772 12.095826 4.963127 11 6 0 1.043359 12.403339 4.290378 12 6 0 0.041150 10.303208 5.229347 13 6 0 0.060681 9.131481 4.219251 14 6 0 -1.251227 8.299382 4.378429 15 6 0 -1.236304 7.070942 3.468194 16 6 0 -1.416608 7.872559 5.805757 17 6 0 -2.172688 7.351092 8.051115 18 6 0 -0.872538 7.022575 7.785939 19 6 0 2.812987 4.542376 11.337299 20 6 0 0.073938 6.393696 8.712209 21 6 0 -0.174319 6.353321 10.087006 22 6 0 0.717551 5.746367 10.949466 23 6 0 1.888220 5.169974 10.448209 24 6 0 2.150150 5.213452 9.076936 25 6 0 1.249489 5.820039 8.221405 26 6 0 0.169062 9.642200 2.794980 27 6 0 1.207141 9.217093 1.973007 28 6 0 1.289344 9.684101 0.674087 29 6 0 0.369472 10.570357 0.144940 30 6 0 -0.666759 11.006957 0.957841 31 6 0 -0.744729 10.537840 2.253266 32 1 0 4.037178 12.242317 5.144412 33 1 0 0.133779 12.770032 3.843859 34 1 0 1.064467 7.915025 5.314821 35 1 0 -2.087828 8.945161 4.109637 36 1 0 -2.732475 7.192098 8.956169 37 1 0 -1.063993 6.817205 10.490134 38 1 0 0.522167 5.721066 12.011703 39 1 0 3.056667 4.769491 8.691738 40 1 0 1.444425 5.849624 7.159634 41 1 0 1.945811 8.532995 2.358703 42 1 0 0.472445 10.911495 -0.874191 43 1 0 -1.409325 11.706976 0.604366 44 1 0 -0.911054 10.826216 5.182956 45 1 0 0.174036 9.901164 6.231350 46 1 0 -0.369804 6.454967 3.699204 47 1 0 -2.138559 6.477960 3.608825 48 1 0 -1.177920 7.372811 2.423980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818708 0.000000 3 F 8.625042 5.410155 0.000000 4 O 4.664124 4.216765 4.771017 0.000000 5 N 5.382657 3.464740 5.612531 2.992461 0.000000 6 N 6.163397 4.751198 5.822026 3.125016 1.347904 7 N 7.502665 4.601850 5.713868 4.763600 2.185578 8 N 2.552331 5.219546 7.417978 2.824720 4.495717 9 N 9.330552 12.581001 13.296293 9.059973 10.401840 10 C 7.340678 5.230212 5.844494 4.213670 2.072644 11 C 6.332862 3.368560 5.543703 4.085399 1.346184 12 C 3.972855 2.918767 5.880347 2.416578 1.437977 13 C 3.995970 2.862489 4.865239 1.400645 2.491470 14 C 2.840347 3.060905 5.793336 2.434531 3.826177 15 C 3.749620 3.990328 5.477171 2.893022 5.031984 16 C 1.734575 4.194277 7.112412 2.968573 4.290531 17 C 1.713655 6.218921 9.489636 5.021339 5.935140 18 C 2.539390 6.260228 8.788137 4.133282 5.437455 19 C 8.174913 11.467792 12.382408 8.029586 9.394422 20 C 3.976434 7.537412 9.529096 4.813617 6.204130 21 C 4.692618 8.592988 10.877583 6.129177 7.179328 22 C 6.063024 9.816827 11.701332 7.012842 8.119514 23 C 6.751545 10.111082 11.320355 6.818667 8.210163 24 C 6.280713 9.233398 10.030107 5.663329 7.369575 25 C 4.968434 7.923095 9.064628 4.532186 6.324571 26 C 5.196067 2.367266 3.612944 2.342010 2.887899 27 C 6.352437 3.616694 2.342128 2.627623 3.656451 28 C 7.499009 4.070727 1.339465 4.009256 4.610934 29 C 7.723525 3.611983 2.343712 4.918384 4.958590 30 C 6.808993 2.344337 3.599314 4.772154 4.416244 31 C 5.508412 1.358187 4.052407 3.662857 3.382606 32 H 8.245758 6.284635 6.279676 4.899056 3.110438 33 H 6.276633 2.707133 5.706022 4.608011 2.128157 34 H 4.198861 4.761307 5.713481 0.969121 3.361247 35 H 2.833422 2.346276 6.086135 3.345490 4.031574 36 H 2.447649 7.109392 10.562930 6.080013 6.840880 37 H 4.415207 8.577374 11.375629 6.623614 7.382784 38 H 6.760811 10.660707 12.741950 8.029961 8.952808 39 H 7.103604 9.694612 9.900874 5.846975 7.722252 40 H 4.904711 7.334387 8.065436 3.682808 5.837023 41 H 6.510452 4.498885 2.587475 2.230358 3.894544 42 H 8.747230 4.499477 2.580173 5.956850 5.918925 43 H 7.236487 2.554069 4.496847 5.736523 5.077346 44 H 3.719068 2.312933 6.376026 3.345701 2.054696 45 H 3.612628 3.890845 6.708406 2.588830 2.049054 46 H 4.228111 4.800585 5.422623 2.540412 5.189318 47 H 3.536970 4.578583 6.415466 3.889753 5.936379 48 H 4.640944 3.726951 4.690305 3.248613 5.187266 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789155 6.651581 0.000000 9 N 9.721892 11.942685 7.610716 0.000000 10 C 1.318244 1.356458 6.091757 10.757764 0.000000 11 C 2.203852 1.314115 5.746188 11.695802 2.078490 12 C 2.430455 3.584107 3.283152 9.918654 3.457622 13 C 3.221875 4.405765 2.963340 9.986899 4.230467 14 C 4.648978 5.823594 2.467772 10.018833 5.719005 15 C 5.703304 6.882972 3.142033 10.299035 6.731286 16 C 4.935927 6.455190 1.300108 8.868125 6.158487 17 C 6.394427 8.085686 2.300853 7.743570 7.658843 18 C 5.661540 7.580909 1.375933 6.846032 6.970847 19 C 8.792255 11.025410 6.468967 1.158636 9.885067 20 C 6.125208 8.232639 2.455176 5.380104 7.419480 21 C 7.069026 9.143671 3.722346 4.820156 8.319656 22 C 7.816475 9.966190 4.862450 3.501064 9.016469 23 C 7.734846 9.967012 5.073024 2.586763 8.902706 24 C 6.877074 9.133995 4.233136 3.505116 8.061561 25 C 6.021394 8.235091 2.855539 4.824517 7.281247 26 C 3.702461 4.172030 4.422322 11.350104 4.319143 27 C 4.082573 4.502736 5.190515 11.583543 4.515689 28 C 5.068612 4.942281 6.532439 12.913235 5.204819 29 C 5.672154 5.102291 7.190823 13.961047 5.690958 30 C 5.400709 4.801329 6.662754 13.776343 5.528918 31 C 4.468293 4.327054 5.338346 12.531651 4.866960 32 H 2.092492 2.143156 6.809861 10.745687 1.076930 33 H 3.226182 2.143898 6.093691 12.474407 3.137065 34 H 3.386209 5.292421 2.029931 8.173814 4.614564 35 H 5.083496 5.901782 3.315725 10.920583 6.032955 36 H 7.280497 8.951846 3.338920 7.695927 8.525801 37 H 7.417224 9.360949 4.060859 5.622472 8.649407 38 H 8.652894 10.755759 5.819712 3.476964 9.817807 39 H 7.105340 9.360299 4.870896 3.484907 8.220873 40 H 5.548095 7.729124 2.501267 5.639029 6.798194 41 H 3.997180 4.827029 4.948802 10.816098 4.534127 42 H 6.587890 5.791693 8.259911 14.972198 6.464806 43 H 6.157926 5.301368 7.411723 14.657654 6.202166 44 H 3.273984 3.914157 3.771886 10.651699 4.104325 45 H 2.579385 4.189960 2.672867 8.938443 3.785603 46 H 5.611740 7.032337 2.938016 9.551261 6.684062 47 H 6.658612 7.847810 3.447463 10.482878 7.723557 48 H 5.917148 6.798840 4.142265 11.246044 6.788996 11 12 13 14 15 11 C 0.000000 12 C 2.509310 0.000000 13 C 3.416982 1.547133 0.000000 14 C 4.702695 2.531723 1.561675 0.000000 15 C 5.857244 3.896292 2.547956 1.528991 0.000000 16 C 5.373619 2.892293 2.506845 1.498931 2.477761 17 C 7.071866 4.645260 4.779216 3.903456 4.685985 18 C 6.696434 4.258349 4.247311 3.658520 4.333311 19 C 10.704458 8.841795 8.905150 8.891502 9.203978 20 C 7.523840 5.235999 5.261399 4.916233 5.447484 21 C 8.466779 6.264574 6.496457 6.126560 6.741770 22 C 9.421511 7.344527 7.562161 7.319324 7.844838 23 C 9.536993 7.549720 7.604824 7.516086 7.880160 24 C 8.708077 6.719928 6.581333 6.570259 6.810017 25 C 7.670417 5.523703 5.328804 5.212408 5.507898 26 C 3.259524 2.525754 1.516946 2.515490 3.006600 27 C 3.943246 3.625318 2.523353 3.559750 3.579382 28 C 4.531260 4.763578 3.792517 4.700436 4.584162 29 C 4.582423 5.101996 4.331942 5.070150 5.086103 30 C 3.997523 4.386589 3.831889 4.401476 4.703028 31 C 3.290467 3.087024 2.547867 3.127867 3.706357 32 H 3.117411 4.442477 5.132811 6.640836 7.573800 33 H 1.077580 2.830792 3.658595 4.710703 5.873490 34 H 4.603791 2.599596 1.920320 2.527252 3.068559 35 H 4.668618 2.762352 2.159356 1.090495 2.156209 36 H 7.948809 5.591171 5.831065 4.937193 5.689558 37 H 8.607137 6.406983 6.778255 6.291649 7.028635 38 H 10.224640 8.199253 8.518580 8.249819 8.826433 39 H 9.038861 7.190516 6.928639 7.044340 7.142247 40 H 7.165519 5.052682 4.618570 4.582898 4.722780 41 H 4.418749 3.873239 2.715426 3.788788 3.673476 42 H 5.405951 6.148919 5.411205 6.114261 6.043673 43 H 4.481881 5.046275 4.675626 5.087262 5.451996 44 H 2.665285 1.087374 2.178331 2.673551 4.141048 45 H 3.283896 1.087800 2.157268 2.833796 4.199315 46 H 6.142446 4.161632 2.760344 2.154094 1.087940 47 H 6.760121 4.691455 3.500065 2.167309 1.088792 48 H 5.807213 4.235969 2.801793 2.164203 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425946 0.000000 18 C 2.222523 1.366979 0.000000 19 C 7.718650 6.598852 5.687411 0.000000 20 C 3.585558 2.530016 1.466043 4.221478 0.000000 21 C 4.709613 3.022231 2.496061 3.710357 1.397615 22 C 5.960962 4.396483 3.763641 2.447623 2.416318 23 C 6.306997 5.195604 4.259295 1.428130 2.793351 24 C 5.522068 4.930390 3.751832 2.449273 2.415917 25 C 4.142013 3.752921 2.477645 3.712916 1.397101 26 C 3.835460 6.193539 5.732106 10.294162 6.750957 27 C 4.835474 7.200597 6.552187 10.588753 7.394089 28 C 6.077656 8.476387 7.895309 11.935784 8.770141 29 C 6.520203 8.906955 8.515528 12.945124 9.535719 30 C 5.821427 8.120820 7.908260 12.713481 9.053233 31 C 4.491697 6.768270 6.556211 11.450878 7.717648 32 H 7.019683 8.422318 7.637322 9.956887 7.914721 33 H 5.498908 7.237797 7.041728 11.446578 8.022598 34 H 2.529537 4.276037 3.264181 7.120557 3.851990 35 H 2.116089 4.252470 4.323016 9.779652 5.689189 36 H 3.481326 1.075994 2.203983 6.591127 2.927954 37 H 4.814717 2.731859 2.718731 4.574222 2.152967 38 H 6.848469 5.060186 4.636400 2.663078 3.397058 39 H 6.161827 5.866960 4.619038 2.666450 3.396341 40 H 3.756429 4.016547 2.671403 4.586366 2.141200 41 H 4.860475 7.124779 6.299155 9.863682 6.960427 42 H 7.577952 9.966658 9.588041 13.970122 10.605110 43 H 6.461986 8.660861 8.591085 13.577749 9.806534 44 H 3.060646 4.679160 4.609196 9.551496 5.750919 45 H 2.612760 3.914271 3.434871 7.858205 4.297326 46 H 2.746440 4.795056 4.156480 8.492860 5.032979 47 H 2.700487 4.527413 4.398602 9.380491 5.562982 48 H 3.426826 5.714427 5.382056 10.167888 6.485956 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778974 2.417169 1.396741 0.000000 25 C 2.406675 2.780414 2.406079 1.382415 0.000000 26 C 8.006764 9.053949 9.029297 7.937348 6.724755 27 C 8.714734 9.636517 9.416585 8.208789 7.112260 28 C 10.091553 11.018898 10.782831 9.556964 8.479067 29 C 10.813130 11.837644 11.731499 10.566352 9.411123 30 C 10.258678 11.376410 11.430895 10.364333 9.128828 31 C 8.899610 10.035954 10.144136 9.126440 7.864683 32 H 8.766197 9.322872 9.097599 8.272277 7.647532 33 H 8.958013 10.008113 10.220390 9.410248 8.289157 34 H 5.171775 6.047533 5.879246 4.757175 3.587677 35 H 6.790294 8.055166 8.380840 7.520649 6.149041 36 H 2.920017 4.238638 5.259846 5.269692 4.275332 37 H 1.081306 2.128751 3.380930 3.860035 3.390232 38 H 2.142264 1.080352 2.148096 3.394239 3.860718 39 H 3.859347 3.394567 2.147288 1.080395 2.142605 40 H 3.382831 3.860290 3.387271 2.139816 1.079923 41 H 8.304974 9.114556 8.760898 7.496384 6.497405 42 H 11.888780 12.904940 12.773653 11.589103 10.452588 43 H 10.959348 12.127388 12.268146 11.252562 9.987222 44 H 6.678269 7.855562 8.218995 7.485798 6.241949 45 H 5.251154 6.310179 6.565400 5.828982 4.666101 46 H 6.391600 7.365511 7.231801 6.067251 4.845157 47 H 6.770569 7.910601 8.043814 7.063444 5.760871 48 H 7.795417 8.883808 8.868029 7.746012 6.474068 26 27 28 29 30 26 C 0.000000 27 C 1.390670 0.000000 28 C 2.398953 1.382768 0.000000 29 C 2.815023 2.423807 1.382610 0.000000 30 C 2.436440 2.783106 2.378403 1.387517 0.000000 31 C 1.389474 2.373334 2.712955 2.384856 1.379955 32 H 5.219459 5.217173 5.837711 6.422012 6.417204 33 H 3.299201 4.156389 4.572281 4.310003 3.475398 34 H 3.183470 3.589354 4.971581 5.853331 5.616090 35 H 2.703283 3.936490 4.873841 4.939474 4.025452 36 H 7.237552 8.269567 9.538238 9.933402 9.099098 37 H 8.289536 9.135588 10.493430 11.097928 10.420001 38 H 10.022372 10.652080 12.034772 12.820257 12.310242 39 H 8.176387 8.266998 9.568676 10.673276 10.610516 40 H 5.921181 6.188477 7.535886 8.523307 8.337711 41 H 2.139511 1.078139 2.143345 3.396533 3.861143 42 H 3.894351 3.393716 2.137985 1.079632 2.159453 43 H 3.399028 3.862459 3.373380 2.160345 1.079988 44 H 2.875930 4.168909 5.145491 5.204500 4.236030 45 H 3.446118 4.434946 5.672231 6.126207 5.453404 46 H 3.356554 3.618820 4.725613 5.487783 5.322018 47 H 3.999985 4.623036 5.535571 5.919158 5.450297 48 H 2.664982 3.048487 3.806781 4.220515 3.951945 31 32 33 34 35 31 C 0.000000 32 H 5.842140 0.000000 33 H 2.878271 4.148065 0.000000 34 H 4.418763 5.252762 5.157616 0.000000 35 H 2.790458 7.032616 4.431232 3.528542 0.000000 36 H 7.750744 9.266197 8.091012 5.310254 5.194003 37 H 9.043841 9.166817 9.002432 5.702579 6.803468 38 H 10.955977 10.101569 10.795946 7.067939 8.924657 39 H 9.443431 8.329949 9.800707 5.026610 8.055911 40 H 7.130513 7.186794 7.784870 2.795278 5.600146 41 H 3.357011 5.088522 4.841656 3.145996 4.416547 42 H 3.376702 7.120532 5.082209 6.901680 5.938014 43 H 2.127777 7.110766 3.742402 6.533523 4.513858 44 H 2.948544 5.147021 2.581333 3.520668 2.464788 45 H 4.132148 4.646106 3.732579 2.361703 3.245248 46 H 4.347546 7.416437 6.336764 2.607513 3.053052 47 H 4.501436 8.586360 6.693948 3.903198 2.518029 48 H 3.199094 7.636104 5.732940 3.698548 2.478236 36 37 38 39 40 36 H 0.000000 37 H 2.297264 0.000000 38 H 4.700310 2.456134 0.000000 39 H 6.281171 4.940365 4.283848 0.000000 40 H 4.740914 4.280258 4.940613 2.472520 0.000000 41 H 8.198226 8.838723 10.154512 7.450188 5.522753 42 H 10.988239 12.176688 13.892058 11.658019 9.545136 43 H 9.585794 11.034379 13.026477 11.553327 9.242510 44 H 5.546307 6.652946 8.645719 8.046010 5.849958 45 H 4.817829 5.401922 7.141910 6.379431 4.346329 46 H 5.810444 6.835923 8.392369 6.285454 3.953788 47 H 5.427414 6.972962 8.846508 7.466274 5.083387 48 H 6.717052 8.086069 9.876385 7.999612 5.623451 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940524 2.521900 0.000000 44 H 4.625683 6.213725 4.689083 0.000000 45 H 4.473083 7.183212 6.118083 1.769823 0.000000 46 H 3.387804 6.440960 6.184030 4.647827 4.310894 47 H 4.740048 6.824295 6.074633 4.784558 4.893267 48 H 3.332864 5.111156 4.706328 4.428224 4.766174 46 47 48 46 H 0.000000 47 H 1.771212 0.000000 48 H 1.766829 1.768458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395198 0.0704329 0.0655749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3102059889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2704033820 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000100 0.000056 -0.000055 Rot= 1.000000 -0.000002 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005531 -0.000000594 -0.000001685 2 9 0.000000121 0.000000148 -0.000000752 3 9 -0.000000130 0.000002847 0.000003462 4 8 0.000000278 0.000000175 0.000001788 5 7 -0.000003294 -0.000000648 0.000000193 6 7 -0.000001362 0.000000462 0.000002365 7 7 -0.000000790 0.000000905 0.000004120 8 7 0.000009465 -0.000008540 0.000005888 9 7 -0.000004324 0.000002310 -0.000001599 10 6 -0.000000970 0.000003668 -0.000000430 11 6 0.000000745 -0.000001246 -0.000000151 12 6 -0.000000379 0.000000517 0.000000014 13 6 0.000006583 -0.000001530 0.000005578 14 6 0.000002158 -0.000002397 -0.000004559 15 6 0.000004992 -0.000000916 -0.000003895 16 6 -0.000007301 0.000007039 -0.000005251 17 6 0.000000769 -0.000001361 -0.000001034 18 6 0.000004772 -0.000003596 0.000002662 19 6 0.000004856 -0.000003800 0.000005866 20 6 -0.000004710 0.000000938 -0.000002621 21 6 -0.000001175 -0.000000600 -0.000003998 22 6 -0.000001473 -0.000001570 -0.000000827 23 6 -0.000003119 0.000002578 -0.000002805 24 6 -0.000000946 0.000000353 0.000000371 25 6 -0.000000456 0.000000622 0.000000954 26 6 0.000004805 -0.000003036 -0.000001548 27 6 0.000002856 -0.000000005 -0.000001486 28 6 0.000004918 -0.000003700 0.000002416 29 6 -0.000000197 0.000002896 -0.000000857 30 6 0.000000470 0.000000440 0.000000918 31 6 -0.000002819 0.000001532 0.000000504 32 1 -0.000003490 0.000000843 0.000002081 33 1 -0.000001443 0.000001347 0.000000901 34 1 -0.000001622 0.000002855 -0.000002731 35 1 -0.000000654 -0.000000666 -0.000000694 36 1 -0.000002422 -0.000002833 -0.000000639 37 1 -0.000001855 -0.000000547 -0.000000155 38 1 -0.000001523 -0.000000826 0.000000692 39 1 0.000000590 0.000000606 0.000001348 40 1 -0.000000061 0.000000917 -0.000000433 41 1 -0.000000358 0.000002927 0.000000896 42 1 0.000002745 0.000001448 0.000000285 43 1 0.000000798 0.000000440 -0.000001617 44 1 -0.000000778 0.000000688 0.000000722 45 1 -0.000001186 -0.000000806 -0.000002313 46 1 0.000001787 0.000001137 -0.000000053 47 1 -0.000000657 -0.000001276 -0.000000835 48 1 0.000001318 -0.000000145 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009465 RMS 0.000002677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011920 RMS 0.000001405 Search for a local minimum. Step number 250 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 DE= 1.27D-09 DEPred=-1.37D-11 R=-9.29D+01 Trust test=-9.29D+01 RLast= 4.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00190 0.00251 0.00332 0.00592 Eigenvalues --- 0.00618 0.00691 0.00883 0.01052 0.01292 Eigenvalues --- 0.01481 0.01542 0.01640 0.01705 0.01899 Eigenvalues --- 0.01948 0.01992 0.02106 0.02126 0.02158 Eigenvalues --- 0.02169 0.02186 0.02198 0.02230 0.02262 Eigenvalues --- 0.02283 0.02371 0.02390 0.02544 0.02826 Eigenvalues --- 0.02908 0.03485 0.03801 0.04160 0.04368 Eigenvalues --- 0.04574 0.04740 0.04891 0.05024 0.05405 Eigenvalues --- 0.05538 0.05578 0.05688 0.05790 0.06973 Eigenvalues --- 0.07367 0.08258 0.08670 0.08765 0.10121 Eigenvalues --- 0.10848 0.12176 0.12763 0.13275 0.13587 Eigenvalues --- 0.14083 0.14352 0.14407 0.14820 0.15098 Eigenvalues --- 0.15227 0.15434 0.15776 0.15983 0.16562 Eigenvalues --- 0.17162 0.17687 0.17988 0.18519 0.19625 Eigenvalues --- 0.20435 0.20814 0.21283 0.21604 0.21690 Eigenvalues --- 0.21951 0.22298 0.22366 0.23130 0.23335 Eigenvalues --- 0.23670 0.24463 0.24829 0.25740 0.26648 Eigenvalues --- 0.28178 0.28417 0.28816 0.29374 0.29789 Eigenvalues --- 0.31780 0.33246 0.34033 0.34940 0.35591 Eigenvalues --- 0.36064 0.36414 0.37183 0.38912 0.40298 Eigenvalues --- 0.41118 0.41565 0.41922 0.42990 0.43443 Eigenvalues --- 0.43756 0.44422 0.45055 0.45373 0.46268 Eigenvalues --- 0.46741 0.47472 0.47814 0.48118 0.48217 Eigenvalues --- 0.48667 0.49130 0.49664 0.49917 0.50674 Eigenvalues --- 0.51993 0.53004 0.53729 0.54126 0.54480 Eigenvalues --- 0.54820 0.57460 0.58708 0.59339 0.60379 Eigenvalues --- 0.61214 0.63012 0.63633 0.63856 0.66680 Eigenvalues --- 0.70460 0.74058 1.32226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.47563730D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71758047D-03 Quartic linear search produced a step of -0.98925. Iteration 1 RMS(Cart)= 0.00011925 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 3.27787 0.00000 0.00001 -0.00000 0.00001 3.27788 R2 3.23834 0.00000 0.00001 -0.00000 0.00001 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 -0.00000 2.56660 R4 2.53122 -0.00000 -0.00001 -0.00000 -0.00001 2.53121 R5 2.64684 -0.00000 -0.00001 -0.00000 -0.00001 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00001 -0.00000 -0.00001 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 0.00000 2.48332 R13 2.45685 0.00001 0.00002 0.00000 0.00002 2.45687 R14 2.60014 -0.00000 -0.00000 0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00001 0.00000 -0.00001 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92366 -0.00000 -0.00000 0.00000 -0.00000 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 -0.00001 0.00000 -0.00000 2.05564 R21 2.95114 0.00000 0.00001 -0.00000 0.00001 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 0.00000 2.86661 R23 2.88937 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83257 0.00000 0.00001 0.00000 0.00001 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R27 2.05752 0.00000 0.00001 0.00000 0.00001 2.05753 R28 2.05704 0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77042 -0.00001 -0.00002 0.00000 -0.00002 2.77040 R32 2.69878 0.00000 0.00001 -0.00000 0.00001 2.69879 R33 2.64111 -0.00000 -0.00000 0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 0.00000 0.00000 2.64014 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61239 0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R43 2.62799 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00001 0.00000 0.00001 2.62573 R45 2.61305 -0.00000 -0.00001 -0.00000 -0.00001 2.61305 R46 2.03739 -0.00000 -0.00001 -0.00000 -0.00001 2.03738 R47 2.61275 0.00000 0.00001 -0.00000 0.00001 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 -0.00000 1.56068 A2 1.86477 -0.00000 -0.00003 -0.00000 -0.00003 1.86474 A3 1.91596 -0.00000 -0.00000 0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24491 0.00000 0.00001 0.00000 0.00001 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 0.00000 2.01601 A10 2.11952 -0.00000 -0.00001 -0.00000 -0.00001 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00001 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 0.00000 1.92816 A13 2.13673 0.00000 0.00001 -0.00000 0.00001 2.13674 A14 2.21825 -0.00000 -0.00001 0.00000 -0.00001 2.21824 A15 1.97405 0.00000 0.00000 -0.00000 0.00000 1.97405 A16 1.88672 -0.00000 -0.00001 0.00000 -0.00001 1.88671 A17 1.87850 0.00000 0.00000 0.00000 0.00001 1.87851 A18 1.92567 0.00000 0.00002 0.00000 0.00002 1.92570 A19 1.89646 -0.00000 -0.00002 0.00000 -0.00002 1.89643 A20 1.90079 0.00000 -0.00000 0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 0.00000 -0.00000 0.00000 1.92038 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86250 0.00000 0.00001 -0.00000 0.00001 1.86251 A24 1.90327 0.00000 0.00000 -0.00000 0.00000 1.90328 A25 1.93790 0.00000 0.00001 0.00000 0.00001 1.93791 A26 1.91252 -0.00000 -0.00002 0.00000 -0.00002 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 0.00000 1.93822 A28 1.91927 -0.00000 -0.00000 0.00000 0.00000 1.91928 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91684 0.00000 0.00001 -0.00000 0.00001 1.91685 A31 1.91403 -0.00000 -0.00000 -0.00000 -0.00000 1.91403 A32 1.89515 -0.00000 -0.00001 -0.00000 -0.00001 1.89514 A33 1.91374 -0.00000 -0.00001 -0.00000 -0.00001 1.91373 A34 1.93113 -0.00000 -0.00001 0.00000 -0.00001 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00001 -0.00000 0.00001 1.90099 A37 1.89440 0.00000 0.00001 -0.00000 0.00001 1.89441 A38 1.89587 0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00000 -0.00000 1.98503 A40 2.14215 0.00000 0.00001 -0.00000 0.00001 2.14216 A41 2.15598 -0.00000 -0.00001 0.00000 -0.00001 2.15597 A42 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92917 A43 2.11098 -0.00000 -0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 -0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 -0.00000 0.00000 1.99028 A46 2.08533 -0.00000 -0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07947 -0.00000 -0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 0.00000 -0.00000 0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 -0.00000 0.00000 2.10305 A56 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 0.00000 -0.00000 2.09470 A58 2.09838 0.00000 0.00000 -0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00001 -0.00000 0.00001 2.10171 A63 2.10709 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07834 -0.00000 -0.00001 -0.00000 -0.00001 2.07833 A65 2.09773 0.00000 0.00000 -0.00000 0.00000 2.09773 A66 2.10060 -0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 -0.00001 0.00000 -0.00001 2.13658 A68 2.04599 0.00000 0.00001 -0.00000 0.00001 2.04600 A69 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A70 2.08741 -0.00000 -0.00001 0.00000 -0.00001 2.08740 A71 2.10554 0.00000 0.00001 -0.00000 0.00001 2.10555 A72 2.07184 -0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 0.00000 -0.00000 0.00000 -0.00000 2.13702 A75 2.06502 0.00000 0.00000 -0.00000 0.00000 2.06503 A76 2.09480 -0.00000 -0.00001 -0.00000 -0.00001 2.09480 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07740 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 A79 2.12433 -0.00000 -0.00001 0.00000 -0.00001 2.12432 A80 2.08145 0.00000 0.00001 -0.00000 0.00001 2.08146 A81 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 A83 2.15072 -0.00000 -0.00001 0.00000 -0.00001 2.15071 A84 3.14441 0.00000 0.00001 -0.00000 0.00001 3.14442 A85 3.14250 0.00000 0.00001 -0.00000 0.00000 3.14250 D1 -0.00066 0.00000 0.00002 -0.00000 0.00002 -0.00065 D2 3.13547 0.00000 -0.00002 -0.00001 -0.00003 3.13545 D3 0.00628 0.00000 -0.00000 -0.00000 -0.00000 0.00628 D4 -3.10945 0.00000 0.00001 -0.00000 0.00001 -3.10944 D5 1.14842 0.00000 -0.00000 -0.00000 -0.00000 1.14841 D6 -0.95340 -0.00000 -0.00001 -0.00000 -0.00001 -0.95341 D7 -3.03072 0.00000 0.00001 -0.00000 0.00001 -3.03070 D8 0.00644 -0.00000 -0.00000 0.00000 -0.00000 0.00644 D9 3.07639 0.00000 0.00002 -0.00000 0.00002 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-0.00000 -0.00000 0.00540 D101 3.13457 0.00000 -0.00001 -0.00000 -0.00001 3.13456 D102 -0.01705 -0.00000 -0.00002 -0.00000 -0.00002 -0.01706 D103 -0.00497 0.00000 0.00001 -0.00000 0.00001 -0.00496 D104 3.12660 -0.00000 -0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 -0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 -0.00001 0.00000 -0.00000 -3.13462 D107 -3.11111 0.00000 -0.00002 0.00000 -0.00002 -3.11112 D108 0.00488 -0.00000 -0.00002 0.00000 -0.00002 0.00486 D109 -3.13946 -0.00000 -0.00001 0.00000 -0.00001 -3.13947 D110 -0.00048 0.00000 0.00001 0.00000 0.00001 -0.00047 D111 0.01226 -0.00000 0.00001 0.00000 0.00001 0.01227 D112 -3.13194 0.00000 0.00002 0.00000 0.00002 -3.13192 D113 -3.13798 0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00492 -0.00000 -0.00001 0.00000 -0.00001 -0.00493 D115 0.00623 -0.00000 -0.00002 -0.00000 -0.00002 0.00621 D116 3.13928 -0.00000 -0.00003 -0.00000 -0.00003 3.13925 D117 -0.00628 0.00000 0.00001 0.00000 0.00001 -0.00627 D118 3.12993 0.00000 0.00001 0.00000 0.00001 3.12993 D119 -3.13918 0.00000 0.00002 -0.00000 0.00002 -3.13917 D120 -0.00298 0.00000 0.00002 -0.00000 0.00002 -0.00296 D121 3.11708 -0.00000 0.00001 -0.00000 0.00001 3.11709 D122 0.00081 0.00000 0.00001 -0.00000 0.00001 0.00082 D123 -0.01926 -0.00000 0.00001 -0.00000 0.00001 -0.01925 D124 -3.13553 0.00000 0.00001 -0.00000 0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-1.291995D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905005 8.064246 6.675678 2 9 0 -1.752084 11.004208 3.035853 3 9 0 2.296307 9.258776 -0.100035 4 8 0 1.182295 8.323106 4.443767 5 7 0 1.088879 11.261547 5.002157 6 7 0 2.345386 11.047021 5.440349 7 7 0 2.230198 12.965960 4.247756 8 7 0 -0.469177 7.321276 6.504814 9 7 0 3.560781 4.031872 12.060178 10 6 0 2.985833 12.095750 4.963102 11 6 0 1.043383 12.403339 4.290502 12 6 0 0.041209 10.303148 5.229383 13 6 0 0.060699 9.131447 4.219259 14 6 0 -1.251245 8.299390 4.378406 15 6 0 -1.236375 7.070983 3.468123 16 6 0 -1.416651 7.872530 5.805726 17 6 0 -2.172771 7.350917 8.051041 18 6 0 -0.872589 7.022497 7.785898 19 6 0 2.813055 4.542582 11.337328 20 6 0 0.073905 6.393685 8.712181 21 6 0 -0.174376 6.353288 10.086971 22 6 0 0.717528 5.746405 10.949449 23 6 0 1.888257 5.170119 10.448215 24 6 0 2.150217 5.213629 9.076950 25 6 0 1.249521 5.820140 8.221403 26 6 0 0.169077 9.642183 2.794994 27 6 0 1.207087 9.216995 1.972980 28 6 0 1.289282 9.684011 0.674066 29 6 0 0.369474 10.570368 0.144968 30 6 0 -0.666696 11.007043 0.957909 31 6 0 -0.744668 10.537906 2.253327 32 1 0 4.037251 12.242206 5.144332 33 1 0 0.133779 12.770097 3.844084 34 1 0 1.064416 7.914944 5.314801 35 1 0 -2.087822 8.945214 4.109642 36 1 0 -2.732584 7.191839 8.956068 37 1 0 -1.064090 6.817110 10.490088 38 1 0 0.522129 5.721088 12.011683 39 1 0 3.056788 4.769756 8.691776 40 1 0 1.444477 5.849758 7.159635 41 1 0 1.945709 8.532837 2.358651 42 1 0 0.472458 10.911527 -0.874155 43 1 0 -1.409207 11.707135 0.604460 44 1 0 -0.910990 10.826173 5.183060 45 1 0 0.174135 9.901060 6.231360 46 1 0 -0.369864 6.455002 3.699072 47 1 0 -2.138631 6.478004 3.608786 48 1 0 -1.178051 7.372890 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818810 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664166 4.216765 4.771021 0.000000 5 N 5.382797 3.464628 5.612605 2.992484 0.000000 6 N 6.163569 4.751073 5.822034 3.125007 1.347904 7 N 7.502793 4.601711 5.714093 4.763676 2.185579 8 N 2.552343 5.219533 7.417940 2.824701 4.495693 9 N 9.330555 12.580876 13.296248 9.059890 10.401643 10 C 7.340838 5.230068 5.844590 4.213704 2.072645 11 C 6.332974 3.368434 5.543907 4.085472 1.346184 12 C 3.972987 2.918725 5.880380 2.416575 1.437975 13 C 3.996037 2.862493 4.865229 1.400641 2.491468 14 C 2.840365 3.060936 5.793270 2.434532 3.826175 15 C 3.749574 3.990372 5.477045 2.893035 5.031987 16 C 1.734580 4.194296 7.112365 2.968580 4.290553 17 C 1.713660 6.218973 9.489606 5.021359 5.935241 18 C 2.539399 6.260229 8.788105 4.133276 5.437474 19 C 8.174919 11.467675 12.382357 8.029503 9.394235 20 C 3.976433 7.537364 9.529059 4.813580 6.204074 21 C 4.692614 8.592932 10.877556 6.129150 7.179286 22 C 6.063022 9.816744 11.701298 7.012794 8.119419 23 C 6.751545 10.110973 11.320300 6.818585 8.209997 24 C 6.280716 9.233288 10.030035 5.663224 7.369376 25 C 4.968437 7.923012 9.064563 4.532096 6.324418 26 C 5.196111 2.367273 3.612935 2.342013 2.887896 27 C 6.352440 3.616700 2.342122 2.627631 3.656513 28 C 7.499002 4.070732 1.339461 4.009259 4.610982 29 C 7.723537 3.611985 2.343712 4.918387 4.958584 30 C 6.809036 2.344339 3.599315 4.772158 4.416193 31 C 5.508469 1.358186 4.052408 3.662861 3.382545 32 H 8.245925 6.284482 6.279740 4.899072 3.110435 33 H 6.276716 2.707043 5.706310 4.608115 2.128161 34 H 4.198878 4.761284 5.713483 0.969119 3.361265 35 H 2.833449 2.346316 6.086073 3.345493 4.031552 36 H 2.447652 7.109464 10.562905 6.080041 6.841017 37 H 4.415205 8.577339 11.375618 6.623613 7.382796 38 H 6.760813 10.660625 12.741925 8.029923 8.952728 39 H 7.103611 9.694488 9.900786 5.846845 7.722002 40 H 4.904708 7.334298 8.065347 3.682680 5.836833 41 H 6.510431 4.498883 2.587478 2.230358 3.894630 42 H 8.747241 4.499481 2.580169 5.956852 5.918913 43 H 7.236556 2.554084 4.496844 5.736533 5.077275 44 H 3.719172 2.312928 6.376094 3.345704 2.054690 45 H 3.612811 3.890825 6.708405 2.588785 2.049054 46 H 4.228095 4.800590 5.422438 2.540390 5.189300 47 H 3.536852 4.578667 6.415350 3.889748 5.936378 48 H 4.640885 3.726988 4.690209 3.248682 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789157 6.651571 0.000000 9 N 9.721710 11.942459 7.610704 0.000000 10 C 1.318245 1.356455 6.091763 10.757564 0.000000 11 C 2.203851 1.314115 5.746162 11.695581 2.078488 12 C 2.430450 3.584108 3.283105 9.918471 3.457620 13 C 3.221845 4.405795 2.963317 9.986804 4.230462 14 C 4.648973 5.823606 2.467782 10.018828 5.719007 15 C 5.703294 6.883001 3.142090 10.299141 6.731291 16 C 4.935972 6.455216 1.300119 8.868126 6.158528 17 C 6.394579 8.085779 2.300854 7.743568 7.658982 18 C 5.661604 7.580930 1.375931 6.846026 6.970904 19 C 8.792087 11.025200 6.468954 1.158634 9.884885 20 C 6.125198 8.232587 2.455164 5.380107 7.419465 21 C 7.069047 9.143623 3.722332 4.820157 8.319665 22 C 7.816433 9.966084 4.862434 3.501062 9.016415 23 C 7.734705 9.966833 5.073005 2.586768 8.902556 24 C 6.876876 9.133792 4.233118 3.505124 8.061364 25 C 6.021251 8.234946 2.855523 4.824523 7.281112 26 C 3.702404 4.172077 4.422301 11.350017 4.319120 27 C 4.082569 4.502899 5.190485 11.583477 4.515751 28 C 5.068590 4.942445 6.532405 12.913169 5.204863 29 C 5.672080 5.102354 7.190798 13.960967 5.690918 30 C 5.400603 4.801296 6.662736 13.776247 5.528818 31 C 4.468192 4.327010 5.338328 12.531548 4.866867 32 H 2.092486 2.143154 6.809872 10.745489 1.076928 33 H 3.226183 2.143895 6.093660 12.474178 3.137062 34 H 3.386230 5.292485 2.029897 8.173751 4.614616 35 H 5.083474 5.901760 3.315725 10.920562 6.032930 36 H 7.280693 8.951976 3.338923 7.695930 8.525984 37 H 7.417313 9.360950 4.060851 5.622469 8.649479 38 H 8.652876 10.755661 5.819699 3.476954 9.817772 39 H 7.105064 9.360039 4.870882 3.484913 8.220599 40 H 5.547894 7.728954 2.501246 5.639040 6.798011 41 H 3.997215 4.827238 4.948760 10.816042 4.534245 42 H 6.587805 5.791745 8.259888 14.972119 6.464751 43 H 6.157804 5.301274 7.411720 14.657555 6.202029 44 H 3.273981 3.914146 3.771808 10.651479 4.104319 45 H 2.579391 4.189951 2.672810 8.938225 3.785603 46 H 5.611708 7.032350 2.938108 9.551420 6.684049 47 H 6.658600 7.847835 3.447486 10.482981 7.723560 48 H 5.917154 6.798895 4.142329 11.246175 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857271 3.896299 2.547963 1.528993 0.000000 16 C 5.373631 2.892306 2.506853 1.498936 2.477774 17 C 7.071936 4.645335 4.779250 3.903468 4.685972 18 C 6.696432 4.258342 4.247306 3.658530 4.333344 19 C 10.704251 8.841620 8.905057 8.891497 9.204079 20 C 7.523767 5.235920 5.261355 4.916232 5.447541 21 C 8.466706 6.264506 6.496420 6.126554 6.741815 22 C 9.421386 7.344418 7.562102 7.319317 7.844901 23 C 9.536808 7.549555 7.604734 7.516075 7.880246 24 C 8.707876 6.719740 6.581226 6.570249 6.810118 25 C 7.670266 5.523547 5.328715 5.212402 5.507990 26 C 3.259592 2.525762 1.516947 2.515472 3.006570 27 C 3.943412 3.625350 2.523350 3.559701 3.579291 28 C 4.531426 4.763604 3.792511 4.700382 4.584061 29 C 4.582509 5.102003 4.331937 5.070115 5.086040 30 C 3.997523 4.386580 3.831889 4.401464 4.703008 31 C 3.290448 3.087008 2.547868 3.127864 3.706354 32 H 3.117408 4.442469 5.132792 6.640830 7.573793 33 H 1.077581 2.830805 3.658671 4.710733 5.873548 34 H 4.603838 2.599571 1.920297 2.527236 3.068571 35 H 4.668596 2.762350 2.159361 1.090497 2.156212 36 H 7.948909 5.591275 5.831112 4.937208 5.689533 37 H 8.607105 6.406962 6.778244 6.291648 7.028664 38 H 10.224520 8.199156 8.518529 8.249813 8.826492 39 H 9.038617 7.190293 6.928514 7.044332 7.142369 40 H 7.165349 5.052497 4.618456 4.582887 4.722882 41 H 4.418940 3.873270 2.715411 3.788723 3.673363 42 H 5.406028 6.148924 5.411201 6.114230 6.043613 43 H 4.481831 5.046265 4.675636 5.087273 5.452004 44 H 2.665274 1.087374 2.178346 2.673551 4.141055 45 H 3.283888 1.087797 2.157249 2.833812 4.199327 46 H 6.142456 4.161618 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807265 4.235994 2.801834 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598854 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221483 0.000000 21 C 4.709607 3.022227 2.496052 3.710362 1.397613 22 C 5.960957 4.396481 3.763632 2.447626 2.416317 23 C 6.306992 5.195601 4.259284 1.428137 2.793349 24 C 5.522065 4.930387 3.751823 2.449278 2.415918 25 C 4.142013 3.752917 2.477635 3.712920 1.397101 26 C 3.835455 6.193560 5.732098 10.294076 6.750918 27 C 4.835445 7.200592 6.552168 10.588686 7.394053 28 C 6.077621 8.476373 7.895284 11.935716 8.770102 29 C 6.520180 8.906956 8.515511 12.945045 9.535679 30 C 5.821421 8.120841 7.908252 12.713389 9.053193 31 C 4.491696 6.768299 6.556204 11.450780 7.717605 32 H 7.019726 8.422472 7.637392 9.956709 7.914724 33 H 5.498912 7.237830 7.041703 11.446362 8.022505 34 H 2.529526 4.276040 3.264165 7.120491 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203986 6.591136 2.927954 37 H 4.814712 2.731862 2.718730 4.574226 2.152968 38 H 6.848465 5.060189 4.636395 2.663076 3.397059 39 H 6.161830 5.866960 4.619032 2.666451 3.396344 40 H 3.756425 4.016537 2.671389 4.586374 2.141197 41 H 4.860431 7.124754 6.299122 9.863622 6.960385 42 H 7.577931 9.966660 9.588025 13.970045 10.605073 43 H 6.461998 8.660903 8.591092 13.577657 9.806504 44 H 3.060624 4.679190 4.609143 9.551284 5.750797 45 H 2.612795 3.914389 3.434872 7.857995 4.297232 46 H 2.746477 4.795078 4.156553 8.493012 5.033085 47 H 2.700463 4.527336 4.398591 9.380586 5.563009 48 H 3.426835 5.714410 5.382093 10.168011 6.486023 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006730 9.053895 9.029215 7.937253 6.724678 27 C 8.714707 9.636475 9.416518 8.208704 7.112188 28 C 10.091521 11.018854 10.782763 9.556882 8.478996 29 C 10.813092 11.837591 11.731422 10.566267 9.411054 30 C 10.258635 11.376347 11.430809 10.364241 9.128757 31 C 8.899564 10.035887 10.144043 9.126342 7.864606 32 H 8.766232 9.322841 9.097459 8.272078 7.647401 33 H 8.957903 10.007957 10.220196 9.410054 8.289011 34 H 5.171749 6.047491 5.879176 4.757082 3.587590 35 H 6.790274 8.055142 8.380814 7.520628 6.149026 36 H 2.920024 4.238646 5.259851 5.269694 4.275331 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142268 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142608 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304945 9.114517 8.760834 7.496299 6.497327 42 H 11.888743 12.904888 12.773578 11.589021 10.452522 43 H 10.959311 12.127328 12.268062 11.252476 9.987160 44 H 6.678146 7.855402 8.218795 7.485588 6.241771 45 H 5.251084 6.310055 6.565202 5.828747 4.665901 46 H 6.391698 7.365629 7.231940 6.067403 4.845300 47 H 6.770578 7.910639 8.043891 7.063546 5.760954 48 H 7.795469 8.883882 8.868134 7.746136 6.474178 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219414 5.217203 5.837720 6.421937 6.417078 33 H 3.299345 4.156628 4.572540 4.310199 3.475504 34 H 3.183459 3.589354 4.971577 5.853323 5.616079 35 H 2.703268 3.936447 4.873791 4.939440 4.025440 36 H 7.237586 8.269570 9.538232 9.933413 9.099133 37 H 8.289524 9.135580 10.493415 11.097907 10.419976 38 H 10.022325 10.652047 12.034735 12.820208 12.310181 39 H 8.176274 8.266895 9.568576 10.673175 10.610410 40 H 5.921083 6.188379 7.535794 8.523224 8.337629 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875976 4.168972 5.145557 5.204555 4.236072 45 H 3.446107 4.434945 5.672228 6.126197 5.453392 46 H 3.356477 3.618670 4.725455 5.487669 5.321952 47 H 3.999975 4.622960 5.535490 5.919127 5.450316 48 H 2.664984 3.048434 3.806703 4.220462 3.951928 31 32 33 34 35 31 C 0.000000 32 H 5.842028 0.000000 33 H 2.878342 4.148060 0.000000 34 H 4.418748 5.252809 5.157674 0.000000 35 H 2.790454 7.032585 4.431226 3.528523 0.000000 36 H 7.750787 9.266401 8.091067 5.310265 5.194023 37 H 9.043814 9.166921 9.002350 5.702576 6.803451 38 H 10.955912 10.101563 10.795787 7.067907 8.924634 39 H 9.443317 8.329657 9.800487 5.026501 8.055893 40 H 7.130424 7.186606 7.784722 2.795148 5.600129 41 H 3.357011 5.088614 4.841898 3.145995 4.416491 42 H 3.376704 7.120438 5.082397 6.901673 5.937984 43 H 2.127786 7.110601 3.742440 6.533516 4.513871 44 H 2.948575 5.147012 2.581325 3.520631 2.464786 45 H 4.132132 4.646101 3.732571 2.361639 3.245270 46 H 4.347501 7.416412 6.336806 2.607521 3.053049 47 H 4.501467 8.586352 6.694000 3.903177 2.518047 48 H 3.199101 7.636116 5.733028 3.698606 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297284 0.000000 38 H 4.700325 2.456137 0.000000 39 H 6.281176 4.940366 4.283844 0.000000 40 H 4.740906 4.280256 4.940612 2.472530 0.000000 41 H 8.198207 8.838714 10.154483 7.450083 5.522643 42 H 10.988250 12.176667 13.892010 11.657922 9.545057 43 H 9.585853 11.034359 13.026418 11.553225 9.242440 44 H 5.546366 6.652861 8.645566 8.045778 5.849768 45 H 4.817979 5.401917 7.141807 6.379155 4.346091 46 H 5.810454 6.836005 8.392484 6.285625 3.953941 47 H 5.427316 6.972944 8.846539 7.466410 5.083492 48 H 6.717019 8.086098 9.876453 7.999764 5.623576 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625733 6.213780 4.689125 0.000000 45 H 4.473073 7.183201 6.118078 1.769820 0.000000 46 H 3.387625 6.440848 6.183992 4.647814 4.310885 47 H 4.739937 6.824270 6.074689 4.784560 4.893270 48 H 3.332808 5.111106 4.706329 4.428245 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395150 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114615332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716589525 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000012 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000079 -0.000063 0.000063 Rot= 1.000000 0.000002 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000535 -0.000001569 -0.000001788 2 9 0.000000114 -0.000000700 -0.000000723 3 9 0.000002505 0.000001685 0.000001050 4 8 0.000000614 0.000000425 0.000000391 5 7 -0.000000943 0.000000272 0.000000912 6 7 -0.000001147 0.000000885 0.000001364 7 7 -0.000001236 0.000001160 0.000001573 8 7 -0.000000126 -0.000000472 -0.000000574 9 7 -0.000001184 0.000000441 0.000001000 10 6 -0.000001441 0.000001314 0.000001863 11 6 -0.000001217 0.000000453 0.000000921 12 6 -0.000000724 -0.000000117 0.000000162 13 6 0.000000372 0.000000073 0.000000150 14 6 0.000000646 -0.000000546 -0.000000876 15 6 0.000001692 -0.000000559 -0.000000946 16 6 0.000000219 -0.000000936 -0.000000850 17 6 -0.000000733 -0.000001526 -0.000001388 18 6 -0.000000270 -0.000001049 -0.000000793 19 6 -0.000001048 0.000000266 0.000000639 20 6 -0.000000579 -0.000000654 -0.000000238 21 6 -0.000001304 -0.000000912 -0.000000831 22 6 -0.000001801 -0.000000463 -0.000000158 23 6 -0.000000869 -0.000000162 0.000000284 24 6 -0.000000339 0.000000277 0.000000055 25 6 -0.000000272 0.000000205 0.000000153 26 6 0.000000824 0.000000491 -0.000000069 27 6 0.000001410 0.000000890 0.000000493 28 6 0.000001782 0.000001134 0.000000721 29 6 0.000001543 0.000000856 0.000000398 30 6 0.000001191 0.000000149 -0.000000011 31 6 0.000000652 0.000000069 -0.000000317 32 1 -0.000001602 0.000001708 0.000002343 33 1 -0.000001159 0.000000208 0.000000532 34 1 0.000000319 0.000000439 0.000000229 35 1 0.000000444 -0.000000843 -0.000001180 36 1 -0.000001083 -0.000001901 -0.000001736 37 1 -0.000001586 -0.000001426 -0.000000969 38 1 -0.000001896 -0.000000895 -0.000000263 39 1 0.000000171 0.000000659 0.000000787 40 1 0.000000362 0.000000186 0.000000187 41 1 0.000001479 0.000001220 0.000000800 42 1 0.000002038 0.000001020 0.000000439 43 1 0.000000969 -0.000000066 -0.000000382 44 1 -0.000000868 -0.000000518 -0.000000275 45 1 -0.000000991 -0.000000163 -0.000000004 46 1 0.000001752 -0.000000005 -0.000000681 47 1 0.000001831 -0.000000812 -0.000001490 48 1 0.000002025 -0.000000189 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002505 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000059 Search for a local minimum. Step number 251 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 153 154 155 156 157 158 159 161 162 163 164 165 166 167 168 169 171 172 173 174 175 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 220 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 DE= -1.25D-09 DEPred=-1.29D-09 R= 9.67D-01 Trust test= 9.67D-01 RLast= 4.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00213 0.00299 0.00568 0.00606 Eigenvalues --- 0.00736 0.00762 0.01048 0.01322 0.01352 Eigenvalues --- 0.01482 0.01522 0.01644 0.01885 0.01905 Eigenvalues --- 0.01925 0.01999 0.02132 0.02142 0.02165 Eigenvalues --- 0.02183 0.02231 0.02243 0.02278 0.02288 Eigenvalues --- 0.02367 0.02381 0.02424 0.02568 0.02811 Eigenvalues --- 0.03094 0.03591 0.03901 0.04234 0.04603 Eigenvalues --- 0.04713 0.04777 0.04974 0.05134 0.05434 Eigenvalues --- 0.05480 0.05584 0.05653 0.05901 0.06877 Eigenvalues --- 0.07653 0.08343 0.08735 0.09033 0.10637 Eigenvalues --- 0.11350 0.12278 0.13032 0.13354 0.13835 Eigenvalues --- 0.14181 0.14388 0.14562 0.14875 0.15105 Eigenvalues --- 0.15243 0.15397 0.15757 0.15947 0.16732 Eigenvalues --- 0.17362 0.17870 0.18287 0.18829 0.19519 Eigenvalues --- 0.20248 0.20873 0.21251 0.21683 0.21884 Eigenvalues --- 0.21990 0.22304 0.22643 0.23234 0.23354 Eigenvalues --- 0.24372 0.24631 0.25401 0.26430 0.26912 Eigenvalues --- 0.27902 0.28434 0.29025 0.29794 0.30461 Eigenvalues --- 0.32254 0.32920 0.34396 0.34508 0.35230 Eigenvalues --- 0.36170 0.36647 0.38046 0.40604 0.41096 Eigenvalues --- 0.41193 0.41675 0.42695 0.42944 0.43812 Eigenvalues --- 0.44263 0.44799 0.46154 0.46258 0.46430 Eigenvalues --- 0.47160 0.47763 0.48370 0.48477 0.49058 Eigenvalues --- 0.49099 0.49477 0.49848 0.50699 0.51886 Eigenvalues --- 0.52824 0.52901 0.54092 0.54491 0.55066 Eigenvalues --- 0.55398 0.57526 0.58539 0.59666 0.59999 Eigenvalues --- 0.61462 0.63409 0.63476 0.64102 0.67372 Eigenvalues --- 0.70397 0.74087 1.33964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.15984516D-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: 0.97591 0.02409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 0.00000 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 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0.00000 2.77040 R32 2.69879 0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.829196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064254 6.675678 2 9 0 -1.752087 11.004201 3.035851 3 9 0 2.296312 9.258785 -0.100033 4 8 0 1.182297 8.323107 4.443767 5 7 0 1.088874 11.261549 5.002159 6 7 0 2.345382 11.047026 5.440351 7 7 0 2.230187 12.965967 4.247760 8 7 0 -0.469177 7.321271 6.504811 9 7 0 3.560775 4.031869 12.060181 10 6 0 2.985825 12.095759 4.963105 11 6 0 1.043375 12.403342 4.290505 12 6 0 0.041207 10.303147 5.229383 13 6 0 0.060700 9.131446 4.219258 14 6 0 -1.251242 8.299387 4.378404 15 6 0 -1.236367 7.070979 3.468123 16 6 0 -1.416649 7.872527 5.805724 17 6 0 -2.172767 7.350924 8.051042 18 6 0 -0.872587 7.022497 7.785897 19 6 0 2.813051 4.542578 11.337327 20 6 0 0.073906 6.393683 8.712180 21 6 0 -0.174365 6.353307 10.086972 22 6 0 0.717538 5.746423 10.949450 23 6 0 1.888255 5.170114 10.448213 24 6 0 2.150204 5.213602 9.076945 25 6 0 1.249510 5.820116 8.221399 26 6 0 0.169079 9.642184 2.794994 27 6 0 1.207091 9.216999 1.972980 28 6 0 1.289286 9.684017 0.674067 29 6 0 0.369475 10.570371 0.144970 30 6 0 -0.666696 11.007043 0.957909 31 6 0 -0.744668 10.537904 2.253327 32 1 0 4.037242 12.242218 5.144335 33 1 0 0.133769 12.770097 3.844088 34 1 0 1.064418 7.914944 5.314800 35 1 0 -2.087821 8.945208 4.109637 36 1 0 -2.732578 7.191852 8.956070 37 1 0 -1.064068 6.817148 10.490090 38 1 0 0.522149 5.721124 12.011687 39 1 0 3.056765 4.769710 8.691770 40 1 0 1.444457 5.849719 7.159629 41 1 0 1.945714 8.532842 2.358653 42 1 0 0.472459 10.911531 -0.874153 43 1 0 -1.409209 11.707133 0.604460 44 1 0 -0.910993 10.826169 5.183061 45 1 0 0.174134 9.901058 6.231359 46 1 0 -0.369856 6.454999 3.699074 47 1 0 -2.138623 6.477998 3.608785 48 1 0 -1.178042 7.372885 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818800 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664164 4.216764 4.771021 0.000000 5 N 5.382786 3.464628 5.612605 2.992485 0.000000 6 N 6.163560 4.751074 5.822033 3.125009 1.347904 7 N 7.502781 4.601712 5.714094 4.763679 2.185579 8 N 2.552343 5.219532 7.417941 2.824702 4.495696 9 N 9.330555 12.580876 13.296252 9.059892 10.401647 10 C 7.340828 5.230068 5.844589 4.213707 2.072644 11 C 6.332961 3.368435 5.543908 4.085474 1.346184 12 C 3.972977 2.918726 5.880380 2.416575 1.437975 13 C 3.996032 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793270 2.434532 3.826175 15 C 3.749579 3.990371 5.477048 2.893034 5.031987 16 C 1.734580 4.194293 7.112366 2.968580 4.290551 17 C 1.713660 6.218966 9.489606 5.021357 5.935231 18 C 2.539399 6.260226 8.788105 4.133276 5.437471 19 C 8.174918 11.467675 12.382360 8.029504 9.394239 20 C 3.976434 7.537362 9.529060 4.813580 6.204074 21 C 4.692614 8.592923 10.877551 6.129144 7.179271 22 C 6.063022 9.816736 11.701294 7.012789 8.119407 23 C 6.751545 10.110973 11.320302 6.818586 8.210000 24 C 6.280715 9.233295 10.030044 5.663233 7.369394 25 C 4.968436 7.923018 9.064572 4.532106 6.324437 26 C 5.196108 2.367273 3.612935 2.342014 2.887896 27 C 6.352439 3.616700 2.342122 2.627631 3.656512 28 C 7.499000 4.070732 1.339461 4.009259 4.610981 29 C 7.723533 3.611985 2.343712 4.918387 4.958583 30 C 6.809031 2.344339 3.599315 4.772158 4.416192 31 C 5.508464 1.358186 4.052408 3.662861 3.382545 32 H 8.245915 6.284483 6.279738 4.899075 3.110434 33 H 6.276701 2.707044 5.706312 4.608117 2.128161 34 H 4.198877 4.761283 5.713483 0.969119 3.361266 35 H 2.833448 2.346313 6.086072 3.345493 4.031552 36 H 2.447652 7.109456 10.562905 6.080038 6.841005 37 H 4.415205 8.577322 11.375607 6.623600 7.382767 38 H 6.760813 10.660613 12.741917 8.029914 8.952708 39 H 7.103611 9.694501 9.900801 5.846861 7.722033 40 H 4.904707 7.334312 8.065363 3.682701 5.836868 41 H 6.510431 4.498882 2.587479 2.230358 3.894629 42 H 8.747238 4.499481 2.580169 5.956852 5.918912 43 H 7.236550 2.554084 4.496844 5.736533 5.077274 44 H 3.719159 2.312930 6.376095 3.345704 2.054689 45 H 3.612802 3.890826 6.708404 2.588784 2.049053 46 H 4.228100 4.800590 5.422442 2.540388 5.189300 47 H 3.536860 4.578665 6.415353 3.889747 5.936378 48 H 4.640890 3.726989 4.690211 3.248680 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651574 0.000000 9 N 9.721717 11.942466 7.610704 0.000000 10 C 1.318245 1.356455 6.091767 10.757573 0.000000 11 C 2.203851 1.314115 5.746165 11.695586 2.078488 12 C 2.430450 3.584108 3.283107 9.918472 3.457620 13 C 3.221845 4.405796 2.963318 9.986805 4.230462 14 C 4.648974 5.823606 2.467781 10.018828 5.719008 15 C 5.703294 6.883002 3.142086 10.299137 6.731292 16 C 4.935972 6.455214 1.300119 8.868125 6.158528 17 C 6.394572 8.085769 2.300854 7.743567 7.658973 18 C 5.661603 7.580927 1.375931 6.846025 6.970902 19 C 8.792093 11.025207 6.468954 1.158634 9.884893 20 C 6.125200 8.232588 2.455165 5.380106 7.419467 21 C 7.069032 9.143606 3.722330 4.820156 8.319649 22 C 7.816422 9.966071 4.862433 3.501060 9.016402 23 C 7.734711 9.966838 5.073005 2.586768 8.902563 24 C 6.876900 9.133816 4.233119 3.505125 8.061391 25 C 6.021275 8.234969 2.855525 4.824523 7.281137 26 C 3.702403 4.172078 4.422302 11.350019 4.319120 27 C 4.082568 4.502900 5.190486 11.583480 4.515750 28 C 5.068589 4.942446 6.532406 12.913172 5.204862 29 C 5.672078 5.102354 7.190798 13.960969 5.690916 30 C 5.400601 4.801295 6.662736 13.776248 5.528816 31 C 4.468191 4.327010 5.338328 12.531549 4.866866 32 H 2.092486 2.143154 6.809877 10.745500 1.076927 33 H 3.226183 2.143895 6.093661 12.474181 3.137061 34 H 3.386232 5.292487 2.029899 8.173753 4.614618 35 H 5.083475 5.901760 3.315726 10.920562 6.032931 36 H 7.280682 8.951962 3.338923 7.695927 8.525972 37 H 7.417283 9.360917 4.060847 5.622468 8.649446 38 H 8.652854 10.755636 5.819697 3.476951 9.817748 39 H 7.105103 9.360079 4.870884 3.484915 8.220642 40 H 5.547936 7.728994 2.501249 5.639041 6.798055 41 H 3.997214 4.827240 4.948761 10.816045 4.534245 42 H 6.587803 5.791745 8.259889 14.972122 6.464750 43 H 6.157802 5.301273 7.411720 14.657556 6.202027 44 H 3.273981 3.914146 3.771808 10.651479 4.104318 45 H 2.579390 4.189951 2.672812 8.938225 3.785602 46 H 5.611708 7.032352 2.938103 9.551415 6.684051 47 H 6.658600 7.847836 3.447481 10.482976 7.723560 48 H 5.917154 6.798897 4.142325 11.246172 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506852 1.498936 2.477773 17 C 7.071925 4.645326 4.779246 3.903468 4.685975 18 C 6.696429 4.258338 4.247305 3.658529 4.333343 19 C 10.704254 8.841621 8.905058 8.891496 9.204074 20 C 7.523767 5.235919 5.261355 4.916232 5.447539 21 C 8.466689 6.264493 6.496412 6.126552 6.741815 22 C 9.421373 7.344407 7.562096 7.319314 7.844900 23 C 9.536811 7.549556 7.604734 7.516074 7.880242 24 C 8.707895 6.719752 6.581235 6.570251 6.810111 25 C 7.670285 5.523560 5.328724 5.212404 5.507983 26 C 3.259592 2.525762 1.516947 2.515473 3.006572 27 C 3.943413 3.625350 2.523350 3.559701 3.579293 28 C 4.531426 4.763604 3.792511 4.700382 4.584063 29 C 4.582509 5.102002 4.331937 5.070114 5.086042 30 C 3.997523 4.386580 3.831889 4.401464 4.703010 31 C 3.290448 3.087008 2.547868 3.127864 3.706355 32 H 3.117407 4.442469 5.132792 6.640831 7.573794 33 H 1.077581 2.830805 3.658671 4.710733 5.873549 34 H 4.603839 2.599571 1.920296 2.527235 3.068568 35 H 4.668595 2.762351 2.159362 1.090497 2.156212 36 H 7.948896 5.591264 5.831108 4.937208 5.689537 37 H 8.607074 6.406938 6.778230 6.291643 7.028666 38 H 10.224498 8.199139 8.518519 8.249810 8.826493 39 H 9.038650 7.190315 6.928528 7.044336 7.142360 40 H 7.165383 5.052522 4.618473 4.582890 4.722872 41 H 4.418940 3.873269 2.715411 3.788723 3.673365 42 H 5.406028 6.148924 5.411200 6.114229 6.043616 43 H 4.481830 5.046265 4.675635 5.087272 5.452005 44 H 2.665273 1.087374 2.178346 2.673550 4.141055 45 H 3.283888 1.087797 2.157248 2.833812 4.199326 46 H 6.142458 4.161617 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807266 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718650 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709606 3.022227 2.496052 3.710362 1.397613 22 C 5.960955 4.396481 3.763632 2.447625 2.416316 23 C 6.306991 5.195600 4.259284 1.428136 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752915 2.477635 3.712920 1.397101 26 C 3.835455 6.193557 5.732098 10.294078 6.750919 27 C 4.835446 7.200591 6.552167 10.588688 7.394053 28 C 6.077621 8.476372 7.895284 11.935718 8.770102 29 C 6.520179 8.906953 8.515510 12.945046 9.535679 30 C 5.821420 8.120837 7.908250 12.713390 9.053192 31 C 4.491694 6.768294 6.556202 11.450780 7.717604 32 H 7.019726 8.422464 7.637392 9.956719 7.914727 33 H 5.498909 7.237818 7.041699 11.446365 8.022503 34 H 2.529526 4.276038 3.264165 7.120492 3.851952 35 H 2.116087 4.252485 4.323020 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591133 2.927953 37 H 4.814709 2.731864 2.718730 4.574225 2.152968 38 H 6.848464 5.060190 4.636395 2.663074 3.397058 39 H 6.161831 5.866958 4.619032 2.666451 3.396344 40 H 3.756427 4.016534 2.671388 4.586374 2.141196 41 H 4.860432 7.124753 6.299122 9.863624 6.960386 42 H 7.577930 9.966657 9.588024 13.970046 10.605073 43 H 6.461997 8.660898 8.591089 13.577657 9.806503 44 H 3.060620 4.679179 4.609138 9.551283 5.750794 45 H 2.612794 3.914380 3.434869 7.857996 4.297230 46 H 2.746477 4.795081 4.156551 8.493007 5.033082 47 H 2.700463 4.527341 4.398590 9.380581 5.563006 48 H 3.426835 5.714412 5.382092 10.168007 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006723 9.053889 9.029216 7.937261 6.724686 27 C 8.714701 9.636470 9.416519 8.208713 7.112197 28 C 10.091515 11.018849 10.782764 9.556890 8.479005 29 C 10.813085 11.837585 11.731423 10.566275 9.411062 30 C 10.258627 11.376340 11.430809 10.364248 9.128764 31 C 8.899556 10.035880 10.144043 9.126349 7.864614 32 H 8.766217 9.322829 9.097468 8.272109 7.647428 33 H 8.957887 10.007944 10.220198 9.410071 8.289027 34 H 5.171742 6.047486 5.879177 4.757091 3.587601 35 H 6.790272 8.055141 8.380815 7.520631 6.149029 36 H 2.920026 4.238646 5.259849 5.269691 4.275327 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304940 9.114513 8.760835 7.496308 6.497336 42 H 11.888736 12.904882 12.773579 11.589029 10.452530 43 H 10.959303 12.127321 12.268063 11.252483 9.987167 44 H 6.678132 7.855391 8.218794 7.485598 6.241781 45 H 5.251069 6.310044 6.565203 5.828761 4.665916 46 H 6.391698 7.365627 7.231934 6.067394 4.845291 47 H 6.770581 7.910640 8.043885 7.063534 5.760943 48 H 7.795468 8.883880 8.868129 7.746129 6.474172 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219413 5.217202 5.837718 6.421935 6.417075 33 H 3.299347 4.156630 4.572542 4.310201 3.475505 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703268 3.936447 4.873790 4.939438 4.025438 36 H 7.237583 8.269568 9.538231 9.933409 9.099128 37 H 8.289510 9.135568 10.493403 11.097893 10.419961 38 H 10.022315 10.652038 12.034726 12.820198 12.310171 39 H 8.176289 8.266910 9.568591 10.673190 10.610423 40 H 5.921100 6.188396 7.535810 8.523238 8.337643 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236072 45 H 3.446106 4.434944 5.672227 6.126196 5.453392 46 H 3.356479 3.618674 4.725459 5.487673 5.321955 47 H 3.999977 4.622962 5.535492 5.919129 5.450317 48 H 2.664986 3.048435 3.806706 4.220465 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842027 0.000000 33 H 2.878343 4.148060 0.000000 34 H 4.418748 5.252812 5.157675 0.000000 35 H 2.790453 7.032586 4.431225 3.528523 0.000000 36 H 7.750782 9.266390 8.091053 5.310263 5.194024 37 H 9.043799 9.166888 9.002319 5.702563 6.803446 38 H 10.955902 10.101538 10.795765 7.067899 8.924632 39 H 9.443331 8.329706 9.800516 5.026516 8.055897 40 H 7.130439 7.186653 7.784752 2.795171 5.600133 41 H 3.357011 5.088613 4.841900 3.145996 4.416491 42 H 3.376704 7.120436 5.082399 6.901673 5.937982 43 H 2.127786 7.110598 3.742441 6.533516 4.513869 44 H 2.948576 5.147011 2.581324 3.520630 2.464787 45 H 4.132132 4.646101 3.732571 2.361638 3.245272 46 H 4.347503 7.416413 6.336807 2.607518 3.053049 47 H 4.501468 8.586353 6.694001 3.903175 2.518047 48 H 3.199103 7.636116 5.733031 3.698604 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297290 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281171 4.940366 4.283844 0.000000 40 H 4.740901 4.280255 4.940612 2.472531 0.000000 41 H 8.198206 8.838702 10.154475 7.450099 5.522661 42 H 10.988247 12.176654 13.892000 11.657936 9.545071 43 H 9.585847 11.034344 13.026407 11.553239 9.242454 44 H 5.546353 6.652836 8.645549 8.045796 5.849788 45 H 4.817969 5.401891 7.141789 6.379177 4.346119 46 H 5.810458 6.836006 8.392484 6.285614 3.953927 47 H 5.427323 6.972951 8.846544 7.466394 5.083473 48 H 6.717022 8.086098 9.876452 7.999756 5.623568 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689126 0.000000 45 H 4.473071 7.183200 6.118078 1.769820 0.000000 46 H 3.387628 6.440852 6.183995 4.647814 4.310883 47 H 4.739939 6.824272 6.074690 4.784560 4.893269 48 H 3.332809 5.111109 4.706332 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115952560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717926732 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000009 0.000004 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000347 -0.000001716 -0.000001526 2 9 0.000000072 -0.000000560 -0.000000617 3 9 0.000002427 0.000001709 0.000001054 4 8 0.000000601 0.000000522 0.000000443 5 7 -0.000000995 0.000000462 0.000000737 6 7 -0.000001216 0.000000966 0.000001334 7 7 -0.000001362 0.000001019 0.000001576 8 7 0.000000146 -0.000000529 -0.000000564 9 7 -0.000001256 0.000000503 0.000000888 10 6 -0.000001329 0.000001281 0.000001853 11 6 -0.000001235 0.000000409 0.000001033 12 6 -0.000000635 -0.000000044 0.000000100 13 6 0.000000294 0.000000033 -0.000000120 14 6 0.000000679 -0.000000488 -0.000000843 15 6 0.000001621 -0.000000381 -0.000001009 16 6 0.000000066 -0.000000833 -0.000001055 17 6 -0.000000729 -0.000001531 -0.000001444 18 6 -0.000000662 -0.000000813 -0.000000744 19 6 -0.000000907 0.000000078 0.000000723 20 6 -0.000000812 -0.000000540 -0.000000396 21 6 -0.000001280 -0.000000907 -0.000000502 22 6 -0.000001531 -0.000000594 -0.000000259 23 6 -0.000001084 0.000000040 0.000000421 24 6 -0.000000116 0.000000214 0.000000423 25 6 -0.000000197 0.000000014 -0.000000127 26 6 0.000000744 0.000000333 0.000000121 27 6 0.000001391 0.000000924 0.000000557 28 6 0.000001856 0.000001139 0.000000644 29 6 0.000001699 0.000000833 0.000000317 30 6 0.000001063 0.000000237 -0.000000140 31 6 0.000000679 -0.000000036 -0.000000243 32 1 -0.000001496 0.000001723 0.000002388 33 1 -0.000001133 0.000000161 0.000000538 34 1 0.000000383 0.000000317 0.000000266 35 1 0.000000495 -0.000000901 -0.000001107 36 1 -0.000001092 -0.000001906 -0.000001795 37 1 -0.000001695 -0.000001422 -0.000000977 38 1 -0.000001966 -0.000000926 -0.000000370 39 1 0.000000166 0.000000740 0.000000748 40 1 0.000000400 0.000000254 0.000000079 41 1 0.000001565 0.000001167 0.000000792 42 1 0.000002046 0.000001027 0.000000396 43 1 0.000000963 -0.000000061 -0.000000385 44 1 -0.000000909 -0.000000520 -0.000000255 45 1 -0.000001035 -0.000000211 0.000000141 46 1 0.000001831 -0.000000085 -0.000000643 47 1 0.000001816 -0.000000873 -0.000001532 48 1 0.000002016 -0.000000230 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000041 Search for a local minimum. Step number 252 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 156 157 158 159 160 161 162 163 166 168 171 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 196 198 199 200 201 202 204 205 206 207 208 209 210 211 212 213 214 215 216 217 220 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 DE= -3.55D-11 DEPred=-6.83D-12 R= 5.19D+00 Trust test= 5.19D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00000 0.00062 0.00115 0.00395 Eigenvalues --- 0.00551 0.00644 0.00730 0.00947 0.01117 Eigenvalues --- 0.01217 0.01464 0.01520 0.01686 0.01750 Eigenvalues --- 0.01891 0.01959 0.01996 0.02055 0.02131 Eigenvalues --- 0.02163 0.02177 0.02204 0.02225 0.02256 Eigenvalues --- 0.02281 0.02348 0.02405 0.02502 0.02728 Eigenvalues --- 0.02897 0.03163 0.03461 0.03734 0.04114 Eigenvalues --- 0.04194 0.04296 0.04842 0.04987 0.05290 Eigenvalues --- 0.05421 0.05547 0.05589 0.06399 0.06735 Eigenvalues --- 0.07229 0.07985 0.08348 0.08757 0.10350 Eigenvalues --- 0.10741 0.11814 0.12866 0.12984 0.13604 Eigenvalues --- 0.13719 0.14305 0.14335 0.14780 0.14911 Eigenvalues --- 0.15352 0.15376 0.15522 0.15681 0.16224 Eigenvalues --- 0.16661 0.17410 0.18138 0.18620 0.18853 Eigenvalues --- 0.19559 0.19977 0.20984 0.21575 0.21711 Eigenvalues --- 0.21994 0.22508 0.22740 0.23014 0.23049 Eigenvalues --- 0.23549 0.24548 0.24630 0.25276 0.25836 Eigenvalues --- 0.26840 0.27709 0.28779 0.29520 0.30337 Eigenvalues --- 0.30751 0.31409 0.31797 0.32673 0.33842 Eigenvalues --- 0.35310 0.36217 0.36583 0.37047 0.38197 Eigenvalues --- 0.40112 0.40785 0.41795 0.42749 0.42870 Eigenvalues --- 0.44301 0.44597 0.45120 0.45531 0.46238 Eigenvalues --- 0.46246 0.47981 0.47989 0.48088 0.48754 Eigenvalues --- 0.48963 0.49544 0.49829 0.50589 0.52033 Eigenvalues --- 0.52385 0.53229 0.54740 0.55434 0.56507 Eigenvalues --- 0.57724 0.58732 0.59668 0.60432 0.62555 Eigenvalues --- 0.63341 0.64130 0.65735 0.69995 0.71963 Eigenvalues --- 0.74285 0.88450 1.35424 Eigenvalue 1 is 2.94D-13 Eigenvector: D67 D65 D63 D68 D66 1 0.27967 0.27543 0.26840 0.25620 0.25195 D7 D64 D6 D5 D76 1 -0.24866 0.24493 -0.24151 -0.22627 -0.21813 Eigenvalue 2 is 3.08D-06 Eigenvector: D46 D47 D43 D45 D44 1 -0.21548 -0.20991 -0.20033 -0.19858 -0.19476 D15 D76 D42 D40 D41 1 -0.19214 0.18861 -0.18342 -0.17372 -0.16815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.60027365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00001 0.00001 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03509 R17 2.03633 0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00001 -0.00001 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05483 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05563 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77041 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69878 R33 2.64111 0.00000 0.00000 -0.00001 -0.00001 2.64110 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00000 -0.00000 2.24491 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89644 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 -0.00000 0.00000 0.00001 0.00001 1.92039 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00001 -0.00001 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91684 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 0.00000 0.00000 -0.00001 -0.00001 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15598 A42 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 -0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24269 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07507 A51 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 0.00000 0.00000 2.07947 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 -0.00000 -0.00000 2.09469 A58 2.09839 -0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A64 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00000 -0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00001 0.00001 3.14252 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 -0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D4 -3.10944 0.00000 0.00000 -0.00000 -0.00000 -3.10944 D5 1.14841 0.00000 0.00000 -0.00006 -0.00006 1.14836 D6 -0.95341 -0.00000 0.00000 -0.00006 -0.00006 -0.95347 D7 -3.03070 0.00000 0.00000 -0.00005 -0.00005 -3.03076 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07642 -0.00000 0.00000 -0.00001 -0.00001 3.07641 D10 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D11 -3.14110 0.00000 0.00000 -0.00001 -0.00001 -3.14110 D12 -3.07211 0.00000 0.00000 0.00001 0.00001 -3.07211 D13 0.07871 0.00000 0.00000 0.00000 0.00000 0.07871 D14 -1.41113 0.00000 0.00000 0.00001 0.00001 -1.41112 D15 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 D16 0.68389 0.00000 0.00000 0.00001 0.00001 0.68390 D17 1.64417 0.00000 0.00000 -0.00000 -0.00000 1.64417 D18 -0.49341 0.00000 0.00000 -0.00000 -0.00000 -0.49342 D19 -2.54400 -0.00000 0.00000 0.00000 0.00000 -2.54400 D20 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00234 D21 3.13088 0.00000 0.00000 0.00001 0.00001 3.13089 D22 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D23 -3.13572 0.00000 0.00000 -0.00001 -0.00001 -3.13573 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13850 0.00000 0.00000 0.00001 0.00001 3.13851 D26 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D27 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D28 0.01033 0.00000 0.00000 0.00000 0.00000 0.01033 D29 3.14081 -0.00000 0.00000 0.00001 0.00001 3.14082 D30 1.20655 0.00000 0.00000 0.00000 0.00000 1.20655 D31 -2.96044 0.00000 0.00000 0.00001 0.00001 -2.96044 D32 -0.85145 -0.00000 0.00000 0.00000 0.00000 -0.85144 D33 -2.96093 0.00000 0.00000 0.00000 0.00000 -2.96093 D34 -0.84474 0.00000 0.00000 0.00001 0.00001 -0.84474 D35 1.26425 -0.00000 0.00000 0.00000 0.00000 1.26426 D36 -0.87819 -0.00000 0.00000 0.00000 0.00000 -0.87819 D37 1.23800 -0.00000 0.00000 0.00001 0.00001 1.23801 D38 -2.93619 -0.00000 0.00000 0.00000 0.00000 -2.93618 D39 -0.96035 0.00000 0.00000 -0.00002 -0.00002 -0.96037 D40 1.16495 -0.00000 0.00000 -0.00002 -0.00002 1.16493 D41 -3.05618 0.00000 0.00000 -0.00001 -0.00001 -3.05619 D42 -3.07239 0.00000 0.00000 -0.00003 -0.00003 -3.07242 D43 -0.94709 -0.00000 0.00000 -0.00003 -0.00003 -0.94712 D44 1.11497 0.00000 0.00000 -0.00002 -0.00002 1.11494 D45 1.08631 0.00000 0.00000 -0.00003 -0.00003 1.08629 D46 -3.07157 -0.00000 0.00000 -0.00003 -0.00003 -3.07160 D47 -1.00951 0.00000 0.00000 -0.00002 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0.00000 0.00000 -0.00001 -0.00001 -3.14146 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D87 -3.11500 -0.00000 0.00000 0.00000 0.00000 -3.11500 D88 0.01678 0.00000 0.00000 -0.00000 -0.00000 0.01678 D89 3.14087 0.00000 0.00000 -0.00003 -0.00003 3.14084 D90 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00187 D91 0.00900 -0.00000 0.00000 -0.00002 -0.00002 0.00898 D92 -3.12998 -0.00000 0.00000 -0.00000 -0.00000 -3.12999 D93 3.13923 -0.00000 0.00000 0.00003 0.00003 3.13926 D94 0.00003 -0.00000 0.00000 0.00002 0.00002 0.00005 D95 -0.00497 -0.00000 0.00000 0.00001 0.00001 -0.00496 D96 3.13901 -0.00000 0.00000 0.00001 0.00001 3.13902 D97 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 -0.00000 0.00000 0.00001 0.00001 0.00541 D101 3.13456 -0.00000 0.00000 -0.00001 -0.00001 3.13456 D102 -0.01706 0.00000 0.00000 -0.00001 -0.00001 -0.01708 D103 -0.00496 -0.00000 0.00000 0.00001 0.00001 -0.00495 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00001 0.00001 -3.13461 D107 -3.11112 0.00000 0.00000 -0.00002 -0.00002 -3.11114 D108 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00485 D109 -3.13947 0.00000 0.00000 -0.00002 -0.00002 -3.13948 D110 -0.00047 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D111 0.01227 0.00000 0.00000 -0.00001 -0.00001 0.01226 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 0.00001 0.00001 -3.13797 D114 -0.00493 -0.00000 0.00000 0.00001 0.00001 -0.00492 D115 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13926 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 -0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 0.00001 0.00001 3.11710 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 0.00001 0.00001 -0.01924 D124 -3.13552 0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-8.566320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905038 8.064170 6.675652 2 9 0 -1.752074 11.004211 3.035870 3 9 0 2.296302 9.258758 -0.100029 4 8 0 1.182278 8.323082 4.443768 5 7 0 1.088905 11.261531 5.002176 6 7 0 2.345413 11.046991 5.440356 7 7 0 2.230240 12.965937 4.247774 8 7 0 -0.469187 7.321272 6.504801 9 7 0 3.560837 4.032036 12.060221 10 6 0 2.985870 12.095715 4.963110 11 6 0 1.043417 12.403328 4.290527 12 6 0 0.041224 10.303141 5.229398 13 6 0 0.060696 9.131446 4.219271 14 6 0 -1.251264 8.299412 4.378408 15 6 0 -1.236424 7.071029 3.468093 16 6 0 -1.416668 7.872514 5.805715 17 6 0 -2.172804 7.350829 8.051009 18 6 0 -0.872607 7.022453 7.785875 19 6 0 2.813094 4.542689 11.337346 20 6 0 0.073896 6.393662 8.712165 21 6 0 -0.174390 6.353271 10.086951 22 6 0 0.717524 5.746420 10.949437 23 6 0 1.888273 5.170162 10.448215 24 6 0 2.150236 5.213659 9.076949 25 6 0 1.249528 5.820142 8.221393 26 6 0 0.169083 9.642186 2.795007 27 6 0 1.207082 9.216979 1.972988 28 6 0 1.289277 9.683994 0.674074 29 6 0 0.369473 10.570359 0.144981 30 6 0 -0.666689 11.007045 0.957924 31 6 0 -0.744657 10.537913 2.253344 32 1 0 4.037291 12.242153 5.144321 33 1 0 0.133816 12.770098 3.844114 34 1 0 1.064417 7.914956 5.314824 35 1 0 -2.087832 8.945258 4.109666 36 1 0 -2.732622 7.191716 8.956024 37 1 0 -1.064117 6.817074 10.490055 38 1 0 0.522125 5.721111 12.011670 39 1 0 3.056818 4.769803 8.691782 40 1 0 1.444480 5.849752 7.159624 41 1 0 1.945695 8.532813 2.358661 42 1 0 0.472454 10.911517 -0.874142 43 1 0 -1.409197 11.707140 0.604478 44 1 0 -0.910965 10.826180 5.183084 45 1 0 0.174147 9.901048 6.231371 46 1 0 -0.369904 6.455044 3.698994 47 1 0 -2.138675 6.478046 3.608776 48 1 0 -1.178141 7.372964 2.423893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818836 0.000000 3 F 8.625013 5.410159 0.000000 4 O 4.664171 4.216758 4.771020 0.000000 5 N 5.382864 3.464641 5.612612 2.992494 0.000000 6 N 6.163637 4.751083 5.822033 3.125020 1.347902 7 N 7.502866 4.601728 5.714100 4.763690 2.185582 8 N 2.552344 5.219514 7.417922 2.824680 4.495684 9 N 9.330553 12.580825 13.296215 9.059855 10.401540 10 C 7.340910 5.230081 5.844588 4.213718 2.072647 11 C 6.333041 3.368451 5.543919 4.085483 1.346185 12 C 3.973046 2.918730 5.880384 2.416578 1.437978 13 C 3.996056 2.862486 4.865234 1.400641 2.491470 14 C 2.840359 3.060908 5.793269 2.434534 3.826177 15 C 3.749539 3.990318 5.477025 2.893043 5.031986 16 C 1.734580 4.194290 7.112358 2.968574 4.290573 17 C 1.713659 6.218990 9.489601 5.021358 5.935294 18 C 2.539398 6.260225 8.788091 4.133264 5.437490 19 C 8.174916 11.467630 12.382323 8.029468 9.394149 20 C 3.976435 7.537351 9.529042 4.813563 6.204064 21 C 4.692608 8.592909 10.877534 6.129129 7.179266 22 C 6.063016 9.816712 11.701272 7.012768 8.119377 23 C 6.751544 10.110941 11.320272 6.818557 8.209939 24 C 6.280719 9.233264 10.030009 5.663199 7.369325 25 C 4.968440 7.922994 9.064539 4.532072 6.324387 26 C 5.196129 2.367271 3.612937 2.342010 2.887897 27 C 6.352445 3.616701 2.342124 2.627626 3.656521 28 C 7.499003 4.070733 1.339463 4.009255 4.610992 29 C 7.723541 3.611984 2.343715 4.918382 4.958594 30 C 6.809048 2.344339 3.599318 4.772153 4.416203 31 C 5.508490 1.358186 4.052412 3.662855 3.382551 32 H 8.245996 6.284491 6.279722 4.899081 3.110435 33 H 6.276783 2.707064 5.706323 4.608124 2.128162 34 H 4.198892 4.761276 5.713491 0.969122 3.361237 35 H 2.833448 2.346286 6.086086 3.345496 4.031545 36 H 2.447652 7.109489 10.562900 6.080041 6.841081 37 H 4.415191 8.577312 11.375593 6.623590 7.382785 38 H 6.760803 10.660587 12.741896 8.029894 8.952681 39 H 7.103616 9.694464 9.900760 5.846822 7.721943 40 H 4.904711 7.334287 8.065326 3.682660 5.836812 41 H 6.510427 4.498880 2.587485 2.230351 3.894633 42 H 8.747241 4.499479 2.580172 5.956846 5.918922 43 H 7.236568 2.554082 4.496847 5.736526 5.077286 44 H 3.719246 2.312939 6.376101 3.345706 2.054687 45 H 3.612878 3.890826 6.708406 2.588789 2.049053 46 H 4.228084 4.800526 5.422365 2.540379 5.189290 47 H 3.536783 4.578630 6.415342 3.889743 5.936377 48 H 4.640840 3.726912 4.690219 3.248722 5.187292 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789154 6.651565 0.000000 9 N 9.721597 11.942336 7.610706 0.000000 10 C 1.318245 1.356454 6.091760 10.757439 0.000000 11 C 2.203849 1.314117 5.746153 11.695472 2.078489 12 C 2.430454 3.584113 3.283095 9.918395 3.457626 13 C 3.221847 4.405798 2.963301 9.986764 4.230465 14 C 4.648979 5.823606 2.467782 10.018835 5.719012 15 C 5.703302 6.882994 3.142112 10.299216 6.731294 16 C 4.935996 6.455237 1.300119 8.868126 6.158552 17 C 6.394639 8.085841 2.300857 7.743565 7.659046 18 C 5.661628 7.580952 1.375933 6.846024 6.970929 19 C 8.791994 11.025101 6.468955 1.158634 9.884783 20 C 6.125194 8.232582 2.455169 5.380103 7.419462 21 C 7.069035 9.143609 3.722328 4.820150 8.319655 22 C 7.816396 9.966043 4.862431 3.501054 9.016377 23 C 7.734646 9.966771 5.073008 2.586767 8.902493 24 C 6.876821 9.133737 4.233126 3.505130 8.061306 25 C 6.021219 8.234915 2.855531 4.824528 7.281079 26 C 3.702399 4.172076 4.422284 11.349976 4.319116 27 C 4.082571 4.502909 5.190463 11.583439 4.515754 28 C 5.068592 4.942458 6.532383 12.913131 5.204868 29 C 5.672082 5.102368 7.190774 13.960925 5.690924 30 C 5.400607 4.801309 6.662715 13.776201 5.528825 31 C 4.468192 4.327015 5.338309 12.531502 4.866869 32 H 2.092487 2.143151 6.809869 10.745357 1.076926 33 H 3.226181 2.143895 6.093650 12.474077 3.137061 34 H 3.386201 5.292462 2.029888 8.173711 4.614589 35 H 5.083471 5.901752 3.315722 10.920555 6.032926 36 H 7.280764 8.952053 3.338925 7.695923 8.526062 37 H 7.417315 9.360950 4.060839 5.622459 8.649484 38 H 8.652835 10.755615 5.819693 3.476938 9.817730 39 H 7.104996 9.359971 4.870892 3.484926 8.220524 40 H 5.547870 7.728932 2.501257 5.639052 6.797986 41 H 3.997213 4.827246 4.948734 10.816004 4.534246 42 H 6.587808 5.791759 8.259863 14.972077 6.464758 43 H 6.157808 5.301290 7.411697 14.657506 6.202038 44 H 3.273980 3.914145 3.771801 10.651404 4.104318 45 H 2.579396 4.189955 2.672805 8.938146 3.785609 46 H 5.611708 7.032328 2.938156 9.551534 6.684039 47 H 6.658603 7.847832 3.447489 10.483049 7.723561 48 H 5.917175 6.798893 4.142354 11.246267 6.789034 11 12 13 14 15 11 C 0.000000 12 C 2.509314 0.000000 13 C 3.417021 1.547128 0.000000 14 C 4.702702 2.531726 1.561679 0.000000 15 C 5.857260 3.896297 2.547961 1.528993 0.000000 16 C 5.373648 2.892324 2.506855 1.498935 2.477770 17 C 7.071990 4.645379 4.779260 3.903466 4.685959 18 C 6.696449 4.258354 4.247302 3.658530 4.333355 19 C 10.704161 8.841555 8.905019 8.891501 9.204142 20 C 7.523758 5.235910 5.261343 4.916237 5.447574 21 C 8.466686 6.264485 6.496398 6.126547 6.741837 22 C 9.421343 7.344381 7.562073 7.319311 7.844935 23 C 9.536749 7.549511 7.604706 7.516080 7.880300 24 C 8.707825 6.719703 6.581205 6.570263 6.810180 25 C 7.670236 5.523523 5.328699 5.212415 5.508043 26 C 3.259593 2.525761 1.516948 2.515469 3.006550 27 C 3.943424 3.625353 2.523352 3.559696 3.579269 28 C 4.531441 4.763608 3.792512 4.700373 4.584026 29 C 4.582525 5.102005 4.331935 5.070098 5.085990 30 C 3.997539 4.386583 3.831886 4.401445 4.702953 31 C 3.290456 3.087009 2.547864 3.127848 3.706310 32 H 3.117407 4.442473 5.132790 6.640832 7.573793 33 H 1.077580 2.830806 3.658672 4.710727 5.873529 34 H 4.603815 2.599548 1.920296 2.527263 3.068631 35 H 4.668584 2.762340 2.159363 1.090498 2.156211 36 H 7.948977 5.591326 5.831124 4.937205 5.689514 37 H 8.607095 6.406945 6.778219 6.291628 7.028665 38 H 10.224471 8.199114 8.518496 8.249802 8.826521 39 H 9.038558 7.190253 6.928494 7.044353 7.142444 40 H 7.165328 5.052482 4.618447 4.582907 4.722940 41 H 4.418948 3.873268 2.715410 3.788720 3.673355 42 H 5.406044 6.148926 5.411197 6.114211 6.043560 43 H 4.481847 5.046268 4.675630 5.087248 5.451941 44 H 2.665269 1.087372 2.178344 2.673549 4.141048 45 H 3.283887 1.087795 2.157245 2.833815 4.199337 46 H 6.142432 4.161612 2.760296 2.154087 1.087938 47 H 6.760138 4.691452 3.500067 2.167304 1.088796 48 H 5.807254 4.235993 2.801848 2.164204 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366981 0.000000 19 C 7.718650 6.598851 5.687404 0.000000 20 C 3.585559 2.530012 1.466036 4.221478 0.000000 21 C 4.709600 3.022224 2.496049 3.710358 1.397610 22 C 5.960950 4.396477 3.763629 2.447622 2.416312 23 C 6.306992 5.195599 4.259283 1.428135 2.793346 24 C 5.522072 4.930388 3.751825 2.449281 2.415919 25 C 4.142020 3.752917 2.477637 3.712922 1.397102 26 C 3.835454 6.193569 5.732092 10.294038 6.750905 27 C 4.835437 7.200589 6.552153 10.588648 7.394034 28 C 6.077610 8.476369 7.895268 11.935678 8.770083 29 C 6.520168 8.906954 8.515496 12.945004 9.535660 30 C 5.821412 8.120846 7.908242 12.713347 9.053178 31 C 4.491692 6.768310 6.556198 11.450737 7.717591 32 H 7.019749 8.422539 7.637420 9.956604 7.914724 33 H 5.498929 7.237882 7.041718 11.446279 8.022496 34 H 2.529537 4.276043 3.264157 7.120451 3.851934 35 H 2.116087 4.252483 4.323016 9.779624 5.689175 36 H 3.481331 1.075996 2.203986 6.591130 2.927952 37 H 4.814695 2.731855 2.718721 4.574220 2.152962 38 H 6.848454 5.060184 4.636390 2.663067 3.397052 39 H 6.161840 5.866961 4.619035 2.666456 3.396345 40 H 3.756435 4.016534 2.671388 4.586380 2.141197 41 H 4.860418 7.124742 6.299101 9.863582 6.960360 42 H 7.577917 9.966655 9.588009 13.970004 10.605053 43 H 6.461987 8.660909 8.591081 13.577612 9.806487 44 H 3.060646 4.679241 4.609158 9.551220 5.750790 45 H 2.612820 3.914444 3.434893 7.857927 4.297225 46 H 2.746491 4.795093 4.156593 8.493115 5.033152 47 H 2.700440 4.527289 4.398575 9.380641 5.563019 48 H 3.426830 5.714392 5.382105 10.168090 6.486061 21 22 23 24 25 21 C 0.000000 22 C 1.381181 0.000000 23 C 2.405169 1.397837 0.000000 24 C 2.778976 2.417170 1.396742 0.000000 25 C 2.406673 2.780411 2.406077 1.382416 0.000000 26 C 8.006708 9.053867 9.029186 7.937229 6.724659 27 C 8.714682 9.636445 9.416487 8.208676 7.112163 28 C 10.091496 11.018824 10.782732 9.556854 8.478971 29 C 10.813066 11.837559 11.731391 10.566239 9.411030 30 C 10.258611 11.376315 11.430777 10.364215 9.128736 31 C 8.899541 10.035856 10.144012 9.126317 7.864588 32 H 8.766229 9.322809 9.097397 8.272017 7.647367 33 H 8.957883 10.007916 10.220141 9.410009 8.288985 34 H 5.171721 6.047458 5.879144 4.757057 3.587569 35 H 6.790257 8.055126 8.380809 7.520635 6.149034 36 H 2.920023 4.238642 5.259846 5.269690 4.275327 37 H 1.081305 2.128750 3.380928 3.860036 3.390229 38 H 2.142266 1.080352 2.148091 3.394236 3.860715 39 H 3.859348 3.394566 2.147287 1.080394 2.142610 40 H 3.382827 3.860288 3.387274 2.139823 1.079924 41 H 8.304916 9.114484 8.760800 7.496267 6.497296 42 H 11.888716 12.904856 12.773546 11.588992 10.452497 43 H 10.959286 12.127295 12.268029 11.252449 9.987139 44 H 6.678126 7.855365 8.218751 7.485554 6.241752 45 H 5.251066 6.310018 6.565156 5.828709 4.665878 46 H 6.391759 7.365702 7.232031 6.067499 4.845385 47 H 6.770578 7.910654 8.043929 7.063593 5.760989 48 H 7.795495 8.883923 8.868200 7.746215 6.474244 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815014 2.423807 1.382615 0.000000 30 C 2.436438 2.783112 2.378411 1.387517 0.000000 31 C 1.389478 2.373342 2.712962 2.384855 1.379956 32 H 5.219401 5.217195 5.837711 6.421931 6.417075 33 H 3.299349 4.156641 4.572557 4.310217 3.475522 34 H 3.183460 3.589357 4.971581 5.853323 5.616077 35 H 2.703276 3.936455 4.873796 4.939436 4.025430 36 H 7.237598 8.269568 9.538230 9.933414 9.099144 37 H 8.289499 9.135553 10.493387 11.097878 10.419949 38 H 10.022292 10.652014 12.034702 12.820173 12.310145 39 H 8.176251 8.266867 9.568549 10.673149 10.610385 40 H 5.921070 6.188357 7.535772 8.523203 8.337613 41 H 2.139499 1.078135 2.143347 3.396535 3.861145 42 H 3.894341 3.393713 2.137986 1.079632 2.159454 43 H 3.399032 3.862465 3.373385 2.160341 1.079988 44 H 2.875979 4.168977 5.145563 5.204560 4.236078 45 H 3.446104 4.434945 5.672229 6.126196 5.453392 46 H 3.356422 3.618600 4.725372 5.487578 5.321866 47 H 3.999968 4.622948 5.535471 5.919097 5.450283 48 H 2.664977 3.048441 3.806689 4.220413 3.951859 31 32 33 34 35 31 C 0.000000 32 H 5.842022 0.000000 33 H 2.878353 4.148058 0.000000 34 H 4.418745 5.252779 5.157655 0.000000 35 H 2.790447 7.032579 4.431212 3.528540 0.000000 36 H 7.750804 9.266484 8.091134 5.310266 5.194022 37 H 9.043788 9.166936 9.002337 5.702545 6.803420 38 H 10.955877 10.101528 10.795739 7.067870 8.924610 39 H 9.443294 8.329575 9.800436 5.026480 8.055907 40 H 7.130411 7.186579 7.784705 2.795139 5.600146 41 H 3.357010 5.088604 4.841906 3.145997 4.416499 42 H 3.376701 7.120433 5.082415 6.901673 5.937977 43 H 2.127783 7.110601 3.742460 6.533512 4.513853 44 H 2.948581 5.147011 2.581322 3.520613 2.464774 45 H 4.132130 4.646109 3.732569 2.361610 3.245261 46 H 4.347432 7.416399 6.336774 2.607590 3.053047 47 H 4.501444 8.586349 6.693991 3.903217 2.518057 48 H 3.199046 7.636129 5.733002 3.698689 2.478200 36 37 38 39 40 36 H 0.000000 37 H 2.297285 0.000000 38 H 4.700322 2.456137 0.000000 39 H 6.281170 4.940365 4.283843 0.000000 40 H 4.740898 4.280251 4.940611 2.472536 0.000000 41 H 8.198195 8.838682 10.154448 7.450052 5.522615 42 H 10.988249 12.176637 13.891974 11.657894 9.545035 43 H 9.585866 11.034331 13.026379 11.553199 9.242424 44 H 5.546427 6.652844 8.645523 8.045742 5.849758 45 H 4.818042 5.401905 7.141765 6.379113 4.346079 46 H 5.810464 6.836045 8.392554 6.285730 3.954027 47 H 5.427261 6.972920 8.846549 7.466472 5.083530 48 H 6.716993 8.086098 9.876486 7.999860 5.623652 41 42 43 44 45 41 H 0.000000 42 H 4.275475 0.000000 43 H 4.940527 2.521893 0.000000 44 H 4.625733 6.213784 4.689131 0.000000 45 H 4.473068 7.183200 6.118077 1.769815 0.000000 46 H 3.387568 6.440752 6.183904 4.647806 4.310902 47 H 4.739930 6.824237 6.074649 4.784557 4.893270 48 H 3.332845 5.111052 4.706244 4.428229 4.766212 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395127 0.0704347 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3119360059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2721334256 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000087 -0.000031 0.000031 Rot= 1.000000 0.000001 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000938 -0.000001747 -0.000001661 2 9 0.000000437 0.000000479 -0.000000364 3 9 0.000000555 0.000001893 0.000002011 4 8 0.000000011 0.000000472 0.000004234 5 7 -0.000001585 0.000001766 -0.000000451 6 7 0.000000169 -0.000000484 0.000002110 7 7 -0.000004069 -0.000000020 0.000001557 8 7 -0.000000658 -0.000001385 0.000002369 9 7 -0.000001946 0.000000845 -0.000000074 10 6 -0.000003712 0.000000413 0.000001186 11 6 0.000001413 0.000000972 0.000000979 12 6 0.000001903 0.000001308 0.000000228 13 6 0.000000810 -0.000000676 -0.000002374 14 6 0.000001181 -0.000000878 -0.000001057 15 6 0.000000790 -0.000000461 -0.000001003 16 6 0.000000265 0.000000442 -0.000001241 17 6 0.000001706 -0.000002049 -0.000002254 18 6 -0.000000833 -0.000000473 -0.000000387 19 6 -0.000000033 -0.000001270 0.000002055 20 6 -0.000000501 0.000000082 -0.000004971 21 6 -0.000001893 -0.000001145 0.000000010 22 6 -0.000000237 -0.000001080 0.000000158 23 6 -0.000000611 0.000000888 -0.000001608 24 6 -0.000001713 0.000001248 0.000000633 25 6 -0.000000398 -0.000001098 0.000001166 26 6 0.000000131 -0.000000734 0.000000284 27 6 0.000001372 0.000002034 0.000000721 28 6 0.000002543 0.000001868 0.000000117 29 6 0.000002741 -0.000000023 0.000000580 30 6 0.000001346 0.000000056 0.000000050 31 6 0.000000152 -0.000000376 -0.000000657 32 1 -0.000000269 0.000001945 0.000003241 33 1 -0.000001871 0.000000263 0.000000439 34 1 0.000000522 0.000000749 -0.000002906 35 1 0.000000806 -0.000001334 -0.000000874 36 1 -0.000001467 -0.000001917 -0.000001267 37 1 -0.000002727 -0.000000782 -0.000000116 38 1 -0.000002202 -0.000000821 0.000000923 39 1 0.000000522 0.000000704 0.000000760 40 1 0.000000713 0.000000357 0.000000581 41 1 0.000002047 0.000000982 0.000000677 42 1 0.000002218 0.000001239 -0.000000244 43 1 0.000000480 0.000000460 -0.000000892 44 1 -0.000002462 -0.000000150 -0.000000733 45 1 -0.000000907 -0.000000900 0.000001623 46 1 0.000002181 -0.000000318 -0.000000371 47 1 0.000002015 -0.000000942 -0.000001894 48 1 0.000002003 -0.000000400 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004971 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003043 RMS 0.000000641 Search for a local minimum. Step number 253 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= 3.63D-10 DEPred=-8.57D-12 R=-4.24D+01 Trust test=-4.24D+01 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00004 0.00157 0.00275 0.00322 Eigenvalues --- 0.00362 0.00683 0.00836 0.01016 0.01076 Eigenvalues --- 0.01227 0.01379 0.01476 0.01667 0.01760 Eigenvalues --- 0.01882 0.01958 0.02016 0.02122 0.02161 Eigenvalues --- 0.02164 0.02176 0.02195 0.02253 0.02269 Eigenvalues --- 0.02321 0.02342 0.02378 0.02431 0.02730 Eigenvalues --- 0.02981 0.03280 0.03659 0.03844 0.04125 Eigenvalues --- 0.04414 0.04542 0.04707 0.04997 0.05125 Eigenvalues --- 0.05338 0.05508 0.05584 0.06147 0.06371 Eigenvalues --- 0.07152 0.08044 0.08756 0.08896 0.10327 Eigenvalues --- 0.10763 0.11094 0.12113 0.13123 0.13496 Eigenvalues --- 0.13823 0.14172 0.14551 0.14776 0.14989 Eigenvalues --- 0.15114 0.15286 0.15506 0.15825 0.16219 Eigenvalues --- 0.16616 0.17291 0.17763 0.18072 0.18827 Eigenvalues --- 0.19753 0.20808 0.21003 0.21077 0.21863 Eigenvalues --- 0.22058 0.22146 0.22594 0.22947 0.23215 Eigenvalues --- 0.23777 0.24431 0.25164 0.25273 0.26379 Eigenvalues --- 0.26605 0.27843 0.28456 0.29431 0.29747 Eigenvalues --- 0.30776 0.32193 0.33045 0.33546 0.34748 Eigenvalues --- 0.35338 0.35858 0.36632 0.38452 0.39090 Eigenvalues --- 0.40191 0.41208 0.41295 0.42212 0.42654 Eigenvalues --- 0.43580 0.44191 0.44537 0.45257 0.46107 Eigenvalues --- 0.46475 0.47063 0.47568 0.48001 0.48145 Eigenvalues --- 0.48370 0.48702 0.49294 0.49726 0.50288 Eigenvalues --- 0.50927 0.52060 0.52234 0.54286 0.54573 Eigenvalues --- 0.55747 0.57485 0.57852 0.59267 0.59734 Eigenvalues --- 0.60669 0.63171 0.63259 0.63960 0.66494 Eigenvalues --- 0.69979 0.73991 1.32500 Eigenvalue 1 is 1.15D-11 Eigenvector: D7 D6 D66 D68 D5 1 -0.31451 -0.28449 0.26732 0.26475 -0.25191 D64 D65 D67 D41 D40 1 0.22893 0.17958 0.17701 0.16399 0.16010 Eigenvalue 2 is 3.90D-05 Eigenvector: D34 D12 D9 D33 D31 1 -0.24564 -0.24467 0.22405 -0.21937 -0.21861 D37 D30 D36 D35 D5 1 -0.21827 -0.19235 -0.19201 -0.16938 0.15546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.49134228D-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= 1.00000000D-04 Quartic linear search produced a step of -0.98714. Iteration 1 RMS(Cart)= 0.00012580 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 3.27788 0.00000 0.00000 0.00001 0.00001 3.27789 R2 3.23835 0.00000 0.00000 -0.00003 -0.00003 3.23832 R3 2.56660 0.00000 0.00000 0.00002 0.00002 2.56662 R4 2.53122 -0.00000 -0.00000 0.00002 0.00001 2.53123 R5 2.64683 -0.00000 -0.00000 -0.00001 -0.00001 2.64682 R6 1.83137 -0.00000 -0.00001 -0.00000 -0.00001 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00001 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 0.00001 0.00001 2.71739 R10 2.49112 -0.00000 -0.00000 0.00001 0.00001 2.49113 R11 2.56333 0.00000 0.00000 -0.00003 -0.00002 2.56330 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00001 2.48331 R13 2.45687 0.00000 0.00000 0.00002 0.00002 2.45689 R14 2.60014 -0.00000 -0.00000 -0.00001 -0.00001 2.60013 R15 2.18950 -0.00000 -0.00000 0.00001 0.00001 2.18951 R16 2.03509 0.00000 0.00000 0.00001 0.00001 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03634 R18 2.92365 0.00000 0.00001 0.00003 0.00003 2.92368 R19 2.05483 0.00000 0.00000 0.00001 0.00001 2.05485 R20 2.05563 0.00000 0.00000 0.00002 0.00002 2.05566 R21 2.95115 0.00000 0.00000 -0.00003 -0.00003 2.95112 R22 2.86662 0.00000 -0.00000 -0.00002 -0.00002 2.86660 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00001 -0.00001 2.83257 R25 2.06074 -0.00000 -0.00000 0.00001 0.00001 2.06075 R26 2.05591 0.00000 0.00000 0.00002 0.00002 2.05593 R27 2.05753 -0.00000 -0.00000 0.00002 0.00002 2.05754 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77041 -0.00000 -0.00000 -0.00001 -0.00001 2.77040 R32 2.69878 0.00000 0.00000 0.00002 0.00002 2.69880 R33 2.64110 0.00000 0.00001 -0.00001 -0.00000 2.64110 R34 2.64014 -0.00000 -0.00000 -0.00001 -0.00001 2.64013 R35 2.61005 0.00000 0.00000 0.00001 0.00001 2.61007 R36 2.04337 0.00000 0.00000 0.00001 0.00001 2.04338 R37 2.64153 0.00000 0.00000 0.00001 0.00001 2.64154 R38 2.04157 0.00000 0.00000 0.00001 0.00001 2.04158 R39 2.63946 -0.00000 -0.00000 0.00001 0.00000 2.63946 R40 2.61239 -0.00000 -0.00000 0.00002 0.00001 2.61240 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 0.00000 0.00000 2.62799 R44 2.62573 0.00000 0.00000 0.00001 0.00001 2.62574 R45 2.61305 -0.00000 -0.00000 0.00002 0.00002 2.61307 R46 2.03738 0.00000 0.00000 0.00001 0.00001 2.03739 R47 2.61276 -0.00000 -0.00000 -0.00000 -0.00001 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00001 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00001 0.00001 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00001 0.00001 1.91597 A4 2.11967 -0.00000 -0.00000 -0.00003 -0.00004 2.11963 A5 2.24491 -0.00000 0.00000 0.00002 0.00002 2.24494 A6 1.78092 -0.00000 -0.00000 -0.00001 -0.00001 1.78091 A7 1.78368 0.00000 0.00000 0.00002 0.00002 1.78370 A8 1.95956 0.00000 0.00000 -0.00002 -0.00001 1.95955 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 -0.00000 -0.00002 -0.00002 2.11949 A11 2.14763 0.00000 0.00000 0.00002 0.00002 2.14765 A12 1.92816 -0.00000 -0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 -0.00000 -0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00001 0.00001 2.21825 A15 1.97405 -0.00000 -0.00000 -0.00001 -0.00001 1.97404 A16 1.88671 0.00000 0.00000 0.00002 0.00002 1.88673 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 -0.00000 -0.00000 -0.00001 1.92569 A19 1.89644 0.00000 -0.00000 0.00001 0.00001 1.89645 A20 1.90079 0.00000 0.00000 -0.00002 -0.00002 1.90078 A21 1.92039 0.00000 -0.00001 0.00003 0.00003 1.92042 A22 1.92719 -0.00000 -0.00000 0.00003 0.00002 1.92721 A23 1.86251 0.00000 0.00001 -0.00000 0.00000 1.86251 A24 1.90328 -0.00000 -0.00000 -0.00005 -0.00005 1.90323 A25 1.93791 -0.00000 -0.00000 0.00001 0.00001 1.93792 A26 1.91249 0.00000 0.00000 -0.00002 -0.00002 1.91247 A27 1.93822 0.00000 0.00000 0.00002 0.00002 1.93824 A28 1.91928 -0.00000 -0.00000 -0.00001 -0.00001 1.91926 A29 1.87950 -0.00000 -0.00000 0.00000 -0.00000 1.87950 A30 1.91684 0.00000 0.00000 -0.00002 -0.00002 1.91683 A31 1.91403 -0.00000 0.00000 0.00002 0.00002 1.91405 A32 1.89514 -0.00000 -0.00000 -0.00001 -0.00001 1.89512 A33 1.91373 -0.00000 -0.00000 -0.00001 -0.00001 1.91372 A34 1.93112 0.00000 0.00000 0.00002 0.00002 1.93114 A35 1.92708 0.00000 0.00000 0.00002 0.00003 1.92711 A36 1.90100 -0.00000 -0.00000 -0.00002 -0.00002 1.90097 A37 1.89441 -0.00000 -0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 -0.00001 -0.00001 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00000 -0.00001 1.98503 A40 2.14216 -0.00000 0.00001 -0.00002 -0.00001 2.14215 A41 2.15598 0.00000 -0.00000 0.00002 0.00002 2.15600 A42 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92916 A43 2.11098 -0.00000 -0.00000 -0.00001 -0.00001 2.11097 A44 2.24269 -0.00000 0.00000 0.00002 0.00002 2.24271 A45 1.99028 0.00000 -0.00000 0.00002 0.00002 1.99029 A46 2.08533 -0.00000 -0.00000 -0.00002 -0.00002 2.08531 A47 2.20752 0.00000 0.00000 0.00000 0.00001 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07507 -0.00000 -0.00000 0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07947 -0.00000 -0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 -0.00000 0.00001 0.00001 2.09218 A55 2.10305 0.00000 -0.00000 -0.00002 -0.00002 2.10303 A56 2.08792 0.00000 0.00000 0.00001 0.00002 2.08793 A57 2.09469 0.00000 0.00000 0.00005 0.00005 2.09475 A58 2.09839 -0.00000 -0.00000 -0.00003 -0.00004 2.09835 A59 2.09010 0.00000 -0.00000 -0.00001 -0.00001 2.09008 A60 2.09331 0.00000 0.00000 0.00001 0.00001 2.09332 A61 2.08816 -0.00000 -0.00000 0.00001 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 -0.00001 -0.00001 2.10170 A63 2.10709 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 0.00001 0.00001 2.07835 A65 2.09773 -0.00000 -0.00000 -0.00001 -0.00002 2.09772 A66 2.10060 -0.00000 -0.00000 -0.00001 -0.00001 2.10060 A67 2.13658 0.00000 0.00000 0.00002 0.00002 2.13660 A68 2.04600 -0.00000 -0.00000 -0.00001 -0.00001 2.04599 A69 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00001 0.00001 2.08741 A71 2.10555 -0.00000 -0.00000 -0.00000 -0.00001 2.10554 A72 2.07184 -0.00000 -0.00000 -0.00000 -0.00001 2.07184 A73 2.07433 -0.00000 -0.00000 -0.00001 -0.00001 2.07432 A74 2.13701 0.00000 0.00000 0.00001 0.00001 2.13703 A75 2.06503 -0.00000 -0.00000 -0.00001 -0.00001 2.06502 A76 2.09480 0.00000 0.00000 0.00001 0.00001 2.09480 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 -0.00000 0.00002 0.00002 2.12434 A80 2.08146 0.00000 0.00000 -0.00002 -0.00002 2.08144 A81 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07658 A82 2.05562 -0.00000 -0.00000 -0.00001 -0.00001 2.05561 A83 2.15071 0.00000 0.00000 0.00001 0.00001 2.15073 A84 3.14442 -0.00000 0.00000 -0.00005 -0.00005 3.14437 A85 3.14252 -0.00000 -0.00001 -0.00003 -0.00004 3.14248 D1 -0.00065 0.00000 0.00000 -0.00002 -0.00002 -0.00067 D2 3.13545 -0.00000 0.00000 0.00002 0.00002 3.13547 D3 0.00629 -0.00000 -0.00000 0.00004 0.00004 0.00632 D4 -3.10944 0.00000 0.00000 0.00000 0.00000 -3.10944 D5 1.14836 0.00000 0.00006 -0.00015 -0.00009 1.14827 D6 -0.95347 0.00000 0.00006 -0.00013 -0.00006 -0.95354 D7 -3.03076 0.00000 0.00005 -0.00011 -0.00006 -3.03082 D8 0.00644 0.00000 0.00000 -0.00003 -0.00002 0.00642 D9 3.07641 0.00000 0.00001 -0.00014 -0.00014 3.07627 D10 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0.00075 D83 0.00779 0.00000 0.00000 -0.00005 -0.00004 0.00775 D84 -3.14146 0.00000 0.00001 0.00002 0.00003 -3.14143 D85 0.00616 -0.00000 -0.00000 0.00004 0.00004 0.00620 D86 3.13793 0.00000 0.00000 0.00008 0.00008 3.13801 D87 -3.11500 -0.00000 -0.00000 -0.00001 -0.00001 -3.11501 D88 0.01678 0.00000 0.00000 0.00002 0.00002 0.01680 D89 3.14084 0.00000 0.00002 0.00003 0.00006 3.14090 D90 0.00187 0.00000 0.00001 -0.00004 -0.00003 0.00184 D91 0.00898 0.00000 0.00002 -0.00000 0.00002 0.00900 D92 -3.12999 -0.00000 0.00000 -0.00007 -0.00007 -3.13005 D93 3.13926 -0.00000 -0.00003 -0.00008 -0.00011 3.13915 D94 0.00005 -0.00000 -0.00002 -0.00007 -0.00010 -0.00004 D95 -0.00496 -0.00000 -0.00001 -0.00001 -0.00002 -0.00499 D96 3.13902 -0.00000 -0.00001 -0.00001 -0.00001 3.13901 D97 0.00007 0.00000 0.00000 0.00005 0.00006 0.00013 D98 -3.13378 -0.00000 -0.00000 -0.00002 -0.00002 -3.13380 D99 3.13925 -0.00000 0.00000 0.00005 0.00005 3.13930 D100 0.00541 -0.00000 -0.00001 -0.00002 -0.00003 0.00538 D101 3.13456 0.00000 0.00001 -0.00001 -0.00000 3.13456 D102 -0.01708 0.00000 0.00001 -0.00003 -0.00002 -0.01709 D103 -0.00495 -0.00000 -0.00001 0.00004 0.00003 -0.00492 D104 3.12660 -0.00000 -0.00000 0.00002 0.00002 3.12662 D105 0.03258 0.00000 0.00000 0.00005 0.00005 0.03263 D106 -3.13461 -0.00000 -0.00001 0.00003 0.00002 -3.13459 D107 -3.11114 0.00000 0.00002 -0.00000 0.00002 -3.11112 D108 0.00485 0.00000 0.00001 -0.00002 -0.00002 0.00483 D109 -3.13948 0.00000 0.00002 -0.00004 -0.00003 -3.13951 D110 -0.00048 0.00000 0.00001 -0.00002 -0.00001 -0.00049 D111 0.01226 0.00000 0.00001 -0.00002 -0.00001 0.01224 D112 -3.13192 0.00000 0.00000 -0.00000 0.00000 -3.13192 D113 -3.13797 -0.00000 -0.00001 0.00000 -0.00001 -3.13797 D114 -0.00492 -0.00000 -0.00001 0.00006 0.00005 -0.00488 D115 0.00621 0.00000 -0.00000 -0.00002 -0.00002 0.00619 D116 3.13926 -0.00000 -0.00000 0.00003 0.00003 3.13929 D117 -0.00627 -0.00000 -0.00000 0.00004 0.00003 -0.00623 D118 3.12994 -0.00000 -0.00000 0.00001 0.00001 3.12994 D119 -3.13916 -0.00000 -0.00000 -0.00002 -0.00002 -3.13918 D120 -0.00296 -0.00000 -0.00000 -0.00005 -0.00005 -0.00301 D121 3.11710 -0.00000 -0.00001 -0.00004 -0.00005 3.11705 D122 0.00082 0.00000 0.00000 -0.00002 -0.00002 0.00080 D123 -0.01924 -0.00000 -0.00001 -0.00001 -0.00002 -0.01926 D124 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000798 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-3.693151D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904949 8.064295 6.675627 2 9 0 -1.752028 11.004217 3.035970 3 9 0 2.296297 9.258910 -0.100084 4 8 0 1.182378 8.323021 4.443687 5 7 0 1.088857 11.261540 5.002193 6 7 0 2.345434 11.047010 5.440192 7 7 0 2.230059 12.965942 4.247623 8 7 0 -0.469133 7.321247 6.504813 9 7 0 3.560758 4.031821 12.060182 10 6 0 2.985808 12.095735 4.962827 11 6 0 1.043245 12.403340 4.290556 12 6 0 0.041283 10.303039 5.229466 13 6 0 0.060791 9.131388 4.219260 14 6 0 -1.251169 8.299379 4.378379 15 6 0 -1.236345 7.070961 3.468108 16 6 0 -1.416590 7.872511 5.805690 17 6 0 -2.172772 7.350961 8.051001 18 6 0 -0.872586 7.022530 7.785894 19 6 0 2.812994 4.542559 11.337381 20 6 0 0.073875 6.393702 8.712194 21 6 0 -0.174431 6.353326 10.086976 22 6 0 0.717446 5.746432 10.949481 23 6 0 1.888204 5.170154 10.448289 24 6 0 2.150186 5.213654 9.077025 25 6 0 1.249486 5.820130 8.221444 26 6 0 0.169134 9.642194 2.795028 27 6 0 1.207111 9.217019 1.972962 28 6 0 1.289270 9.684096 0.674057 29 6 0 0.369456 10.570475 0.145010 30 6 0 -0.666706 11.007098 0.957986 31 6 0 -0.744633 10.537922 2.253396 32 1 0 4.037258 12.242174 5.143899 33 1 0 0.133582 12.770069 3.844230 34 1 0 1.064572 7.914896 5.314748 35 1 0 -2.087728 8.945242 4.109634 36 1 0 -2.732617 7.191920 8.956015 37 1 0 -1.064170 6.817130 10.490068 38 1 0 0.521974 5.721082 12.011706 39 1 0 3.056771 4.769800 8.691865 40 1 0 1.444482 5.849745 7.159682 41 1 0 1.945748 8.532841 2.358581 42 1 0 0.472399 10.911651 -0.874112 43 1 0 -1.409241 11.707198 0.604601 44 1 0 -0.910977 10.825972 5.183265 45 1 0 0.174332 9.900911 6.231421 46 1 0 -0.369813 6.454981 3.699032 47 1 0 -2.138588 6.477957 3.608827 48 1 0 -1.178076 7.372831 2.423890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818659 0.000000 3 F 8.624982 5.410164 0.000000 4 O 4.664197 4.216778 4.771012 0.000000 5 N 5.382679 3.464516 5.612635 2.992585 0.000000 6 N 6.163554 4.750927 5.821888 3.125034 1.347907 7 N 7.502643 4.601466 5.713933 4.763695 2.185567 8 N 2.552351 5.219479 7.418005 2.824762 4.495676 9 N 9.330576 12.580795 13.296367 9.059917 10.401651 10 C 7.340791 5.229845 5.844320 4.213696 2.072645 11 C 6.332780 3.368246 5.543943 4.085560 1.346185 12 C 3.972863 2.918740 5.880425 2.416612 1.437980 13 C 3.996003 2.862513 4.865232 1.400636 2.491475 14 C 2.840352 3.060894 5.793259 2.434537 3.826128 15 C 3.749551 3.990386 5.477105 2.893032 5.031992 16 C 1.734585 4.194217 7.112369 2.968610 4.290500 17 C 1.713646 6.218830 9.489627 5.021418 5.935156 18 C 2.539383 6.260114 8.788166 4.133340 5.437412 19 C 8.174928 11.467601 12.382510 8.029559 9.394252 20 C 3.976415 7.537260 9.529156 4.813647 6.204042 21 C 4.692594 8.592804 10.877642 6.129220 7.179239 22 C 6.063008 9.816632 11.701417 7.012869 8.119397 23 C 6.751544 10.110888 11.320452 6.818651 8.209988 24 C 6.280705 9.233214 10.030193 5.663271 7.369369 25 C 4.968415 7.922940 9.064703 4.532153 6.324422 26 C 5.196037 2.367282 3.612949 2.341999 2.887863 27 C 6.352390 3.616707 2.342136 2.627608 3.656541 28 C 7.498938 4.070731 1.339471 4.009247 4.610993 29 C 7.723446 3.611991 2.343713 4.918385 4.958561 30 C 6.808909 2.344344 3.599315 4.772158 4.416146 31 C 5.508350 1.358197 4.052406 3.662858 3.382483 32 H 8.245914 6.284245 6.279345 4.899020 3.110433 33 H 6.276447 2.706851 5.706417 4.608205 2.128165 34 H 4.198977 4.761299 5.713486 0.969119 3.361295 35 H 2.833415 2.346237 6.086032 3.345496 4.031450 36 H 2.447633 7.109297 10.562923 6.080105 6.840920 37 H 4.415184 8.577204 11.375691 6.623700 7.382755 38 H 6.760783 10.660508 12.742052 8.030014 8.952726 39 H 7.103592 9.694414 9.900949 5.846858 7.721986 40 H 4.904701 7.334253 8.065494 3.682720 5.836845 41 H 6.510429 4.498901 2.587487 2.230342 3.894708 42 H 8.747141 4.499488 2.580170 5.956850 5.918902 43 H 7.236383 2.554063 4.496855 5.736525 5.077196 44 H 3.718861 2.313010 6.376211 3.345725 2.054712 45 H 3.612817 3.890894 6.708417 2.588800 2.049065 46 H 4.228111 4.800596 5.422494 2.540351 5.189312 47 H 3.536812 4.578715 6.415445 3.889739 5.936374 48 H 4.640849 3.727068 4.690310 3.248721 5.187359 6 7 8 9 10 6 N 0.000000 7 N 2.262262 0.000000 8 N 4.789208 6.651550 0.000000 9 N 9.721839 11.942586 7.610682 0.000000 10 C 1.318249 1.356441 6.091804 10.757775 0.000000 11 C 2.203857 1.314113 5.746118 11.695609 2.078490 12 C 2.430434 3.584105 3.283004 9.918345 3.457612 13 C 3.221781 4.405716 2.963305 9.986762 4.230363 14 C 4.648921 5.823474 2.467801 10.018822 5.718905 15 C 5.703265 6.882907 3.142107 10.299141 6.731206 16 C 4.935976 6.455127 1.300130 8.868120 6.158503 17 C 6.394629 8.085704 2.300862 7.743616 7.659024 18 C 5.661661 7.580891 1.375927 6.846051 6.970962 19 C 8.792232 11.025328 6.468940 1.158640 9.885104 20 C 6.125295 8.232609 2.455143 5.380136 7.419588 21 C 7.069157 9.143648 3.722313 4.820224 8.319812 22 C 7.816568 9.966154 4.862416 3.501138 9.016604 23 C 7.734826 9.966917 5.072992 2.586781 8.902735 24 C 6.876970 9.133864 4.233091 3.505092 8.061509 25 C 6.021356 8.235010 2.855490 4.824515 7.281251 26 C 3.702254 4.171900 4.422294 11.349999 4.318897 27 C 4.082442 4.502769 5.190512 11.583520 4.515537 28 C 5.068438 4.942264 6.532438 12.913238 5.204594 29 C 5.671906 5.102111 7.190813 13.961007 5.690613 30 C 5.400440 4.801044 6.662718 13.776237 5.528539 31 C 4.468036 4.326778 5.338300 12.531512 4.866620 32 H 2.092481 2.143156 6.809932 10.745786 1.076930 33 H 3.226192 2.143900 6.093572 12.474148 3.137065 34 H 3.386219 5.292464 2.030006 8.173745 4.614587 35 H 5.083378 5.901555 3.315734 10.920546 6.032770 36 H 7.280751 8.951896 3.338934 7.696015 8.526039 37 H 7.417447 9.360980 4.060845 5.622558 8.649646 38 H 8.653052 10.755767 5.819682 3.477090 9.818012 39 H 7.105121 9.360101 4.870840 3.484849 8.220711 40 H 5.547966 7.729002 2.501219 5.639004 6.798107 41 H 3.997139 4.827183 4.948823 10.816123 4.534098 42 H 6.587641 5.791515 8.259904 14.972174 6.464452 43 H 6.157627 5.300995 7.411670 14.657511 6.201738 44 H 3.274001 3.914206 3.771579 10.651239 4.104367 45 H 2.579393 4.189974 2.672724 8.938040 3.785628 46 H 5.611678 7.032275 2.938144 9.551436 6.683972 47 H 6.658574 7.847745 3.447456 10.482916 7.723483 48 H 5.917161 6.798844 4.142366 11.246201 6.788959 11 12 13 14 15 11 C 0.000000 12 C 2.509331 0.000000 13 C 3.417011 1.547146 0.000000 14 C 4.702609 2.531686 1.561664 0.000000 15 C 5.857236 3.896287 2.547971 1.528995 0.000000 16 C 5.373530 2.892213 2.506828 1.498932 2.477753 17 C 7.071792 4.645198 4.779221 3.903460 4.685958 18 C 6.696335 4.258194 4.247275 3.658528 4.333352 19 C 10.704281 8.841501 8.905033 8.891503 9.204098 20 C 7.523715 5.235778 5.261325 4.916228 5.447549 21 C 8.466633 6.264357 6.496387 6.126546 6.741815 22 C 9.421350 7.344279 7.562076 7.319314 7.844911 23 C 9.536802 7.549420 7.604710 7.516084 7.880279 24 C 8.707880 6.719600 6.581192 6.570250 6.810149 25 C 7.670271 5.523419 5.328686 5.212398 5.508006 26 C 3.259540 2.525777 1.516937 2.515435 3.006601 27 C 3.943442 3.625385 2.523339 3.559667 3.579316 28 C 4.531433 4.763645 3.792508 4.700348 4.584095 29 C 4.582460 5.102049 4.331946 5.070080 5.086076 30 C 3.997430 4.386626 3.831899 4.401412 4.703018 31 C 3.290336 3.087042 2.547875 3.127812 3.706364 32 H 3.117416 4.442452 5.132664 6.640716 7.573680 33 H 1.077582 2.830836 3.658681 4.710617 5.873500 34 H 4.603862 2.599542 1.920292 2.527305 3.068636 35 H 4.668422 2.762304 2.159352 1.090502 2.156233 36 H 7.948744 5.591132 5.831081 4.937196 5.689515 37 H 8.607025 6.406834 6.778226 6.291643 7.028655 38 H 10.224502 8.199035 8.518514 8.249808 8.826490 39 H 9.038625 7.190140 6.928459 7.044320 7.142397 40 H 7.165366 5.052379 4.618427 4.582891 4.722915 41 H 4.419027 3.873315 2.715410 3.788716 3.673399 42 H 5.405997 6.148978 5.411211 6.114190 6.043640 43 H 4.481692 5.046291 4.675633 5.087201 5.451996 44 H 2.665333 1.087379 2.178360 2.673433 4.140983 45 H 3.283917 1.087806 2.157278 2.833852 4.199349 46 H 6.142443 4.161584 2.760292 2.154091 1.087950 47 H 6.760102 4.691436 3.500085 2.167327 1.088806 48 H 5.807300 4.236062 2.801905 2.164224 1.088537 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222524 1.366979 0.000000 19 C 7.718650 6.598884 5.687426 0.000000 20 C 3.585544 2.530008 1.466030 4.221506 0.000000 21 C 4.709595 3.022224 2.496043 3.710404 1.397609 22 C 5.960948 4.396483 3.763630 2.447672 2.416319 23 C 6.306989 5.195617 4.259296 1.428144 2.793365 24 C 5.522050 4.930392 3.751826 2.449264 2.415923 25 C 4.141991 3.752911 2.477631 3.712925 1.397097 26 C 3.835412 6.193506 5.732064 10.294080 6.750898 27 C 4.835423 7.200578 6.552182 10.588757 7.394091 28 C 6.077596 8.476352 7.895301 11.935813 8.770149 29 C 6.520143 8.906900 8.515496 12.945107 9.535692 30 C 5.821357 8.120741 7.908191 12.713395 9.053155 31 C 4.491630 6.768200 6.556133 11.450759 7.717550 32 H 7.019714 8.422570 7.637499 9.957014 7.914907 33 H 5.498767 7.237605 7.041540 11.446330 8.022386 34 H 2.529622 4.276155 3.264270 7.120516 3.852032 35 H 2.116078 4.252451 4.322994 9.779623 5.689151 36 H 3.481333 1.075998 2.203995 6.591192 2.927969 37 H 4.814709 2.731853 2.718722 4.574277 2.152969 38 H 6.848453 5.060172 4.636383 2.663156 3.397056 39 H 6.161800 5.866960 4.619028 2.666424 3.396342 40 H 3.756409 4.016544 2.671398 4.586363 2.141202 41 H 4.860444 7.124794 6.299188 9.863738 6.960475 42 H 7.577890 9.966598 9.588011 13.970121 10.605090 43 H 6.461904 8.660753 8.590988 13.577624 9.806422 44 H 3.060391 4.678861 4.608831 9.551041 5.750503 45 H 2.612793 3.914334 3.434749 7.857818 4.297073 46 H 2.746478 4.795109 4.156601 8.493056 5.033131 47 H 2.700420 4.527274 4.398546 9.380537 5.562953 48 H 3.426827 5.714392 5.382112 10.168058 6.486050 21 22 23 24 25 21 C 0.000000 22 C 1.381188 0.000000 23 C 2.405183 1.397843 0.000000 24 C 2.778974 2.417166 1.396743 0.000000 25 C 2.406667 2.780411 2.406090 1.382423 0.000000 26 C 8.006697 9.053879 9.029216 7.937255 6.724680 27 C 8.714735 9.636526 9.416590 8.208777 7.112255 28 C 10.091555 11.018917 10.782857 9.556982 8.479084 29 C 10.813086 11.837613 11.731479 10.566334 9.411110 30 C 10.258576 11.376311 11.430806 10.364249 9.128759 31 C 8.899491 10.035833 10.144015 9.126320 7.864583 32 H 8.766462 9.323122 9.097717 8.272280 7.647588 33 H 8.957752 10.007845 10.220127 9.410007 8.288962 34 H 5.171826 6.047558 5.879219 4.757099 3.587634 35 H 6.790239 8.055116 8.380804 7.520614 6.149008 36 H 2.920039 4.238665 5.259887 5.269720 4.275341 37 H 1.081311 2.128758 3.380945 3.860040 3.390231 38 H 2.142265 1.080358 2.148111 3.394246 3.860721 39 H 3.859346 3.394566 2.147290 1.080394 2.142609 40 H 3.382827 3.860289 3.387280 2.139820 1.079925 41 H 8.305030 9.114624 8.760956 7.496418 6.497441 42 H 11.888741 12.904917 12.773647 11.589101 10.452587 43 H 10.959203 12.127245 12.268018 11.252448 9.987126 44 H 6.677832 7.855109 8.218526 7.485332 6.241521 45 H 5.250933 6.309894 6.565013 5.828537 4.665717 46 H 6.391739 7.365676 7.232004 6.067462 4.845345 47 H 6.770514 7.910579 8.043857 7.063514 5.760904 48 H 7.795485 8.883912 8.868193 7.746198 6.474223 26 27 28 29 30 26 C 0.000000 27 C 1.390670 0.000000 28 C 2.398954 1.382775 0.000000 29 C 2.815036 2.423823 1.382612 0.000000 30 C 2.436455 2.783119 2.378402 1.387517 0.000000 31 C 1.389483 2.373338 2.712949 2.384857 1.379958 32 H 5.219146 5.216910 5.837353 6.421545 6.416741 33 H 3.299347 4.156714 4.572619 4.310229 3.475476 34 H 3.183450 3.589341 4.971576 5.853330 5.616085 35 H 2.703212 3.936393 4.873726 4.939369 4.025349 36 H 7.237525 8.269553 9.538205 9.933342 9.099013 37 H 8.289491 9.135604 10.493438 11.097887 10.419903 38 H 10.022313 10.652106 12.034804 12.820231 12.310144 39 H 8.176269 8.266962 9.568679 10.673248 10.610423 40 H 5.921097 6.188452 7.535893 8.523297 8.337652 41 H 2.139511 1.078140 2.143355 3.396548 3.861157 42 H 3.894365 3.393731 2.137989 1.079634 2.159457 43 H 3.399040 3.862473 3.373384 2.160353 1.079989 44 H 2.876047 4.169062 5.145671 5.204690 4.236208 45 H 3.446122 4.434954 5.672248 6.126237 5.453449 46 H 3.356488 3.618682 4.725486 5.487702 5.321959 47 H 4.000031 4.623010 5.535560 5.919207 5.450369 48 H 2.665094 3.048521 3.806791 4.220553 3.951996 31 32 33 34 35 31 C 0.000000 32 H 5.841743 0.000000 33 H 2.878280 4.148071 0.000000 34 H 4.418751 5.252750 5.157700 0.000000 35 H 2.790368 7.032419 4.431022 3.528585 0.000000 36 H 7.750672 9.266526 8.090809 5.310383 5.193980 37 H 9.043736 9.167180 9.002180 5.702681 6.803416 38 H 10.955859 10.101912 10.795681 7.067990 8.924601 39 H 9.443294 8.329814 9.800454 5.026471 8.055870 40 H 7.130419 7.186725 7.784701 2.795168 5.600126 41 H 3.357017 5.088376 4.842024 3.145990 4.416468 42 H 3.376707 7.120040 5.082447 6.901681 5.937907 43 H 2.127776 7.110259 3.742352 6.533512 4.513756 44 H 2.948690 5.147058 2.581401 3.520575 2.464665 45 H 4.132186 4.646118 3.732614 2.361583 3.245335 46 H 4.347501 7.416301 6.336783 2.607557 3.053068 47 H 4.501514 8.586253 6.693942 3.903230 2.518113 48 H 3.199179 7.636011 5.733062 3.698698 2.478241 36 37 38 39 40 36 H 0.000000 37 H 2.297282 0.000000 38 H 4.700317 2.456126 0.000000 39 H 6.281199 4.940369 4.283862 0.000000 40 H 4.740928 4.280261 4.940618 2.472517 0.000000 41 H 8.198250 8.838798 10.154602 7.450191 5.522757 42 H 10.988172 12.176647 13.892040 11.658012 9.545140 43 H 9.585675 11.034232 13.026327 11.553207 9.242433 44 H 5.546021 6.652551 8.645279 8.045529 5.849551 45 H 4.817925 5.401820 7.141675 6.378914 4.345906 46 H 5.810490 6.836041 8.392523 6.285674 3.953995 47 H 5.427249 6.972868 8.846458 7.466381 5.083465 48 H 6.716992 8.086100 9.876470 7.999826 5.623641 41 42 43 44 45 41 H 0.000000 42 H 4.275488 0.000000 43 H 4.940540 2.521915 0.000000 44 H 4.625816 6.213927 4.689242 0.000000 45 H 4.473078 7.183247 6.118127 1.769821 0.000000 46 H 3.387644 6.440875 6.183987 4.647728 4.310861 47 H 4.739986 6.824342 6.074725 4.784467 4.893283 48 H 3.332891 5.111177 4.706377 4.428282 4.766287 46 47 48 46 H 0.000000 47 H 1.771223 0.000000 48 H 1.766841 1.768463 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395230 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3205686997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2807657889 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000003 0.000016 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000088 0.000047 -0.000043 Rot= 1.000000 -0.000001 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001912 -0.000001280 -0.000009242 2 9 0.000004741 -0.000003569 -0.000004358 3 9 -0.000003892 0.000002594 0.000005643 4 8 0.000000091 0.000000443 0.000007041 5 7 -0.000003816 -0.000004967 0.000005751 6 7 -0.000001414 0.000002592 -0.000005323 7 7 -0.000002144 0.000012578 -0.000005175 8 7 -0.000010538 0.000008802 -0.000010186 9 7 -0.000011436 0.000005464 -0.000007061 10 6 0.000001557 -0.000005840 0.000013279 11 6 -0.000001034 -0.000006927 -0.000002400 12 6 0.000003839 0.000001322 0.000001222 13 6 -0.000004959 0.000008825 0.000003371 14 6 -0.000004556 -0.000010701 0.000000525 15 6 0.000003343 -0.000008825 0.000000806 16 6 0.000003462 -0.000002591 0.000009547 17 6 0.000000681 0.000000805 0.000003718 18 6 0.000001135 -0.000010343 -0.000000522 19 6 0.000004013 0.000002026 0.000007547 20 6 -0.000001401 0.000000402 0.000000614 21 6 -0.000000662 -0.000005851 0.000005203 22 6 -0.000001674 -0.000001770 0.000001996 23 6 -0.000003319 -0.000004631 -0.000002291 24 6 -0.000007025 0.000003507 -0.000003241 25 6 0.000011135 0.000001088 0.000004790 26 6 0.000001176 0.000000561 -0.000010407 27 6 0.000003385 0.000005401 -0.000006936 28 6 0.000009937 -0.000002724 0.000003806 29 6 -0.000001528 -0.000002645 -0.000001117 30 6 0.000000825 0.000000766 0.000006297 31 6 -0.000001815 0.000002748 0.000004551 32 1 -0.000003390 0.000003405 0.000001072 33 1 0.000000460 0.000001989 0.000003691 34 1 -0.000000486 0.000000219 -0.000001454 35 1 0.000003069 -0.000004054 -0.000001641 36 1 0.000001007 -0.000002327 -0.000001906 37 1 0.000001501 -0.000001598 -0.000001613 38 1 0.000001147 0.000000049 -0.000002526 39 1 0.000000586 -0.000000760 0.000001135 40 1 -0.000001409 -0.000000586 0.000000887 41 1 -0.000000592 0.000003537 -0.000000266 42 1 0.000003141 0.000001659 0.000001907 43 1 0.000001753 -0.000000327 -0.000001934 44 1 0.000002692 -0.000000111 -0.000002404 45 1 -0.000000861 0.000001060 -0.000006657 46 1 -0.000003481 0.000004369 -0.000002314 47 1 0.000006128 0.000004523 -0.000001796 48 1 0.000002539 0.000001692 -0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013279 RMS 0.000004586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013769 RMS 0.000002786 Search for a local minimum. Step number 254 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 DE= 5.65D-09 DEPred=-3.69D-10 R=-1.53D+01 Trust test=-1.53D+01 RLast= 6.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00141 0.00226 0.00260 0.00272 Eigenvalues --- 0.00601 0.00737 0.00883 0.01016 0.01191 Eigenvalues --- 0.01334 0.01420 0.01658 0.01737 0.01853 Eigenvalues --- 0.01960 0.01979 0.02120 0.02141 0.02162 Eigenvalues --- 0.02171 0.02193 0.02231 0.02254 0.02294 Eigenvalues --- 0.02338 0.02380 0.02413 0.02478 0.02780 Eigenvalues --- 0.02988 0.03428 0.03769 0.03841 0.04415 Eigenvalues --- 0.04421 0.04603 0.04691 0.04993 0.05152 Eigenvalues --- 0.05441 0.05518 0.05676 0.06181 0.06475 Eigenvalues --- 0.07676 0.07989 0.08741 0.08987 0.10225 Eigenvalues --- 0.10998 0.12004 0.12289 0.13227 0.13520 Eigenvalues --- 0.13800 0.14470 0.14666 0.14793 0.15008 Eigenvalues --- 0.15144 0.15303 0.15524 0.15838 0.16413 Eigenvalues --- 0.16573 0.17154 0.17908 0.18807 0.19151 Eigenvalues --- 0.20263 0.20921 0.20963 0.21719 0.21967 Eigenvalues --- 0.22050 0.22127 0.22708 0.22960 0.23256 Eigenvalues --- 0.23998 0.24446 0.25126 0.25405 0.26354 Eigenvalues --- 0.26668 0.27857 0.28608 0.29477 0.29973 Eigenvalues --- 0.30628 0.32890 0.33415 0.33615 0.34743 Eigenvalues --- 0.35536 0.35902 0.36588 0.38802 0.39030 Eigenvalues --- 0.39856 0.41168 0.41295 0.42270 0.42681 Eigenvalues --- 0.43469 0.44232 0.44681 0.45540 0.46091 Eigenvalues --- 0.46804 0.47019 0.47467 0.47864 0.48072 Eigenvalues --- 0.48517 0.48753 0.49329 0.49631 0.50120 Eigenvalues --- 0.51175 0.52195 0.52398 0.54116 0.54471 Eigenvalues --- 0.55630 0.57455 0.57816 0.59294 0.59768 Eigenvalues --- 0.60707 0.63134 0.63255 0.63913 0.66251 Eigenvalues --- 0.69966 0.73971 1.33750 Eigenvalue 1 is 2.27D-11 Eigenvector: D7 D6 D68 D66 D5 1 0.29897 0.25641 -0.22555 -0.21940 0.21781 D41 D40 D39 D64 D47 1 -0.19258 -0.18797 -0.18150 -0.17854 -0.16236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.98022784D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03399 0.96601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072287 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00001 -0.00012 -0.00012 3.27777 R2 3.23832 0.00001 0.00002 0.00006 0.00008 3.23840 R3 2.56662 -0.00001 -0.00002 -0.00003 -0.00005 2.56657 R4 2.53123 -0.00001 -0.00001 0.00005 0.00004 2.53127 R5 2.64682 -0.00000 0.00001 0.00009 0.00010 2.64692 R6 1.83137 -0.00000 0.00001 -0.00001 -0.00000 1.83137 R7 2.54717 -0.00000 -0.00001 -0.00009 -0.00010 2.54707 R8 2.54392 0.00000 0.00000 -0.00004 -0.00004 2.54388 R9 2.71739 -0.00000 -0.00001 -0.00001 -0.00002 2.71737 R10 2.49113 -0.00000 -0.00001 0.00006 0.00005 2.49118 R11 2.56330 0.00001 0.00002 0.00003 0.00005 2.56336 R12 2.48331 0.00000 0.00001 0.00003 0.00004 2.48335 R13 2.45689 -0.00001 -0.00002 -0.00005 -0.00007 2.45682 R14 2.60013 0.00000 0.00001 -0.00010 -0.00009 2.60003 R15 2.18951 -0.00001 -0.00001 0.00001 -0.00000 2.18951 R16 2.03510 -0.00000 -0.00001 0.00002 0.00001 2.03512 R17 2.03634 -0.00000 -0.00000 -0.00001 -0.00001 2.03632 R18 2.92368 -0.00000 -0.00003 0.00003 -0.00001 2.92368 R19 2.05485 -0.00000 -0.00001 0.00000 -0.00001 2.05484 R20 2.05566 -0.00001 -0.00002 0.00005 0.00003 2.05569 R21 2.95112 0.00001 0.00003 0.00007 0.00010 2.95121 R22 2.86660 0.00001 0.00002 -0.00002 0.00000 2.86660 R23 2.88938 -0.00000 -0.00000 0.00000 -0.00000 2.88938 R24 2.83257 0.00000 0.00001 0.00002 0.00003 2.83260 R25 2.06075 -0.00000 -0.00001 0.00005 0.00004 2.06079 R26 2.05593 -0.00001 -0.00002 -0.00003 -0.00005 2.05587 R27 2.05754 -0.00001 -0.00002 -0.00010 -0.00011 2.05743 R28 2.05704 0.00000 0.00000 0.00001 0.00001 2.05705 R29 2.58322 0.00000 0.00000 -0.00006 -0.00005 2.58316 R30 2.03334 -0.00000 -0.00000 -0.00003 -0.00003 2.03331 R31 2.77040 0.00000 0.00001 0.00011 0.00012 2.77051 R32 2.69880 -0.00001 -0.00002 0.00003 0.00001 2.69881 R33 2.64110 0.00000 0.00000 0.00014 0.00014 2.64124 R34 2.64013 0.00000 0.00001 -0.00000 0.00001 2.64014 R35 2.61007 -0.00001 -0.00001 -0.00002 -0.00003 2.61003 R36 2.04338 -0.00000 -0.00001 0.00002 0.00001 2.04339 R37 2.64154 -0.00001 -0.00001 0.00002 0.00001 2.64155 R38 2.04158 -0.00000 -0.00001 0.00001 -0.00000 2.04158 R39 2.63946 -0.00000 -0.00000 -0.00008 -0.00008 2.63938 R40 2.61240 -0.00001 -0.00001 -0.00015 -0.00017 2.61223 R41 2.04165 0.00000 0.00000 -0.00009 -0.00009 2.04156 R42 2.04076 -0.00000 -0.00000 -0.00006 -0.00006 2.04070 R43 2.62799 -0.00000 -0.00000 -0.00004 -0.00004 2.62794 R44 2.62574 -0.00000 -0.00001 -0.00006 -0.00007 2.62567 R45 2.61307 -0.00001 -0.00002 -0.00006 -0.00008 2.61299 R46 2.03739 -0.00000 -0.00001 0.00000 -0.00001 2.03738 R47 2.61276 -0.00000 0.00001 -0.00008 -0.00007 2.61269 R48 2.62203 0.00000 0.00000 -0.00011 -0.00011 2.62192 R49 2.04021 -0.00000 -0.00000 -0.00004 -0.00005 2.04017 R50 2.60774 -0.00000 -0.00001 -0.00011 -0.00011 2.60763 R51 2.04088 -0.00000 -0.00000 -0.00003 -0.00003 2.04086 A1 1.56068 -0.00000 -0.00001 -0.00008 -0.00008 1.56060 A2 1.86474 -0.00000 -0.00000 -0.00015 -0.00015 1.86459 A3 1.91597 -0.00000 -0.00001 0.00006 0.00005 1.91602 A4 2.11963 0.00000 0.00004 -0.00009 -0.00005 2.11958 A5 2.24494 -0.00000 -0.00002 0.00004 0.00001 2.24495 A6 1.78091 0.00000 0.00001 -0.00004 -0.00003 1.78088 A7 1.78370 -0.00000 -0.00002 -0.00006 -0.00008 1.78362 A8 1.95955 0.00001 0.00001 0.00007 0.00009 1.95964 A9 2.01601 0.00000 0.00000 0.00003 0.00003 2.01604 A10 2.11949 0.00000 0.00002 0.00001 0.00003 2.11952 A11 2.14765 -0.00000 -0.00002 -0.00004 -0.00006 2.14759 A12 1.92815 0.00000 0.00001 0.00001 0.00003 1.92818 A13 2.13674 -0.00000 -0.00000 0.00006 0.00006 2.13680 A14 2.21825 -0.00000 -0.00001 -0.00008 -0.00009 2.21816 A15 1.97404 0.00001 0.00001 -0.00019 -0.00018 1.97386 A16 1.88673 -0.00000 -0.00002 0.00010 0.00008 1.88681 A17 1.87851 -0.00000 -0.00000 0.00009 0.00009 1.87860 A18 1.92569 -0.00000 0.00001 -0.00011 -0.00010 1.92559 A19 1.89645 -0.00000 -0.00001 0.00003 0.00002 1.89647 A20 1.90078 0.00000 0.00001 0.00009 0.00010 1.90088 A21 1.92042 -0.00000 -0.00003 0.00009 0.00006 1.92048 A22 1.92721 -0.00000 -0.00002 -0.00000 -0.00003 1.92719 A23 1.86251 0.00000 -0.00000 -0.00016 -0.00016 1.86235 A24 1.90323 0.00001 0.00005 0.00004 0.00008 1.90331 A25 1.93792 -0.00000 -0.00001 -0.00016 -0.00017 1.93775 A26 1.91247 0.00000 0.00001 0.00019 0.00020 1.91268 A27 1.93824 -0.00000 -0.00002 0.00009 0.00006 1.93831 A28 1.91926 0.00000 0.00001 0.00010 0.00011 1.91938 A29 1.87950 0.00000 0.00000 -0.00019 -0.00019 1.87931 A30 1.91683 0.00000 0.00002 -0.00008 -0.00006 1.91676 A31 1.91405 -0.00000 -0.00002 0.00003 0.00001 1.91406 A32 1.89512 0.00000 0.00001 0.00005 0.00007 1.89519 A33 1.91372 0.00000 0.00001 0.00015 0.00016 1.91388 A34 1.93114 -0.00000 -0.00002 0.00000 -0.00002 1.93112 A35 1.92711 -0.00000 -0.00002 0.00002 0.00000 1.92711 A36 1.90097 0.00000 0.00002 -0.00003 -0.00001 1.90096 A37 1.89441 0.00000 0.00000 -0.00015 -0.00014 1.89426 A38 1.89587 0.00000 0.00001 -0.00000 0.00000 1.89587 A39 1.98503 0.00000 0.00001 0.00003 0.00003 1.98506 A40 2.14215 0.00000 0.00001 -0.00001 0.00000 2.14215 A41 2.15600 -0.00000 -0.00002 -0.00002 -0.00003 2.15596 A42 1.92916 0.00000 0.00000 0.00008 0.00008 1.92924 A43 2.11097 0.00000 0.00001 -0.00004 -0.00003 2.11094 A44 2.24271 -0.00000 -0.00002 -0.00003 -0.00005 2.24266 A45 1.99029 -0.00001 -0.00002 -0.00011 -0.00012 1.99017 A46 2.08531 0.00001 0.00002 -0.00001 0.00001 2.08532 A47 2.20752 -0.00000 -0.00001 0.00011 0.00010 2.20763 A48 2.11673 0.00000 0.00000 0.00001 0.00001 2.11674 A49 2.09139 0.00000 -0.00000 0.00002 0.00001 2.09141 A50 2.07506 -0.00000 0.00000 -0.00003 -0.00003 2.07504 A51 2.10858 0.00000 -0.00000 -0.00002 -0.00003 2.10856 A52 2.09496 0.00000 -0.00000 -0.00000 -0.00001 2.09495 A53 2.07946 -0.00000 0.00000 0.00003 0.00003 2.07949 A54 2.09218 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0.00000 0.00023 0.00023 0.00690 D25 3.13859 -0.00000 -0.00008 0.00001 -0.00006 3.13852 D26 -0.00521 0.00000 0.00000 0.00016 0.00016 -0.00505 D27 -3.14130 0.00000 0.00004 -0.00017 -0.00013 -3.14143 D28 0.01036 -0.00000 -0.00003 0.00007 0.00004 0.01040 D29 3.14079 0.00000 0.00003 -0.00031 -0.00028 3.14050 D30 1.20667 0.00000 -0.00011 -0.00029 -0.00040 1.20627 D31 -2.96030 -0.00000 -0.00013 -0.00021 -0.00034 -2.96064 D32 -0.85135 -0.00000 -0.00009 -0.00005 -0.00014 -0.85149 D33 -2.96080 0.00000 -0.00013 -0.00036 -0.00049 -2.96129 D34 -0.84459 -0.00000 -0.00014 -0.00029 -0.00043 -0.84502 D35 1.26436 -0.00000 -0.00010 -0.00013 -0.00023 1.26413 D36 -0.87807 0.00000 -0.00011 -0.00030 -0.00042 -0.87849 D37 1.23814 -0.00000 -0.00013 -0.00023 -0.00035 1.23779 D38 -2.93609 0.00000 -0.00009 -0.00007 -0.00015 -2.93625 D39 -0.96028 -0.00000 -0.00009 0.00054 0.00045 -0.95983 D40 1.16500 -0.00000 -0.00007 0.00056 0.00049 1.16549 D41 -3.05614 -0.00000 -0.00005 0.00057 0.00052 -3.05562 D42 -3.07235 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-0.00008 3.08622 D61 -1.09970 0.00000 0.00003 -0.00003 -0.00000 -1.09971 D62 0.99979 -0.00000 0.00001 -0.00002 -0.00001 0.99978 D63 2.30276 0.00000 0.00007 0.00006 0.00013 2.30289 D64 -0.84482 0.00000 0.00002 0.00043 0.00045 -0.84437 D65 -1.84243 -0.00000 0.00006 0.00018 0.00024 -1.84219 D66 1.29317 -0.00000 0.00001 0.00054 0.00056 1.29373 D67 0.25040 -0.00000 0.00005 0.00021 0.00026 0.25066 D68 -2.89718 -0.00000 0.00000 0.00057 0.00057 -2.89661 D69 -0.01066 0.00000 0.00004 -0.00027 -0.00022 -0.01089 D70 -3.14017 0.00000 -0.00002 0.00015 0.00013 -3.14004 D71 3.10262 0.00000 0.00001 -0.00000 0.00001 3.10263 D72 -0.02689 -0.00000 -0.00005 0.00042 0.00036 -0.02653 D73 2.88017 -0.00000 -0.00006 0.00010 0.00004 2.88021 D74 -0.26202 -0.00000 -0.00006 0.00014 0.00008 -0.26194 D75 -0.27410 0.00000 0.00001 -0.00034 -0.00033 -0.27443 D76 2.86689 0.00000 0.00001 -0.00029 -0.00029 2.86660 D77 3.13006 0.00000 0.00000 0.00004 0.00004 3.13010 D78 -0.03210 -0.00000 -0.00005 -0.00004 -0.00009 -0.03219 D79 -0.01094 0.00000 0.00001 -0.00000 0.00000 -0.01094 D80 3.11009 -0.00000 -0.00005 -0.00008 -0.00013 3.10996 D81 -3.13326 0.00000 0.00004 0.00009 0.00013 -3.13313 D82 0.00075 -0.00000 -0.00003 -0.00004 -0.00007 0.00068 D83 0.00775 0.00000 0.00004 0.00013 0.00017 0.00792 D84 -3.14143 -0.00000 -0.00003 0.00000 -0.00003 -3.14146 D85 0.00620 -0.00000 -0.00004 -0.00006 -0.00010 0.00610 D86 3.13801 -0.00000 -0.00008 -0.00013 -0.00021 3.13780 D87 -3.11501 0.00000 0.00001 0.00002 0.00003 -3.11498 D88 0.01680 -0.00000 -0.00002 -0.00005 -0.00008 0.01672 D89 3.14090 -0.00000 -0.00005 -0.00004 -0.00009 3.14080 D90 0.00184 0.00000 0.00003 -0.00001 0.00002 0.00186 D91 0.00900 -0.00000 -0.00002 0.00003 0.00002 0.00902 D92 -3.13005 0.00000 0.00006 0.00007 0.00013 -3.12992 D93 3.13915 0.00000 0.00010 0.00016 0.00027 3.13942 D94 -0.00004 0.00000 0.00009 0.00018 0.00027 0.00022 D95 -0.00499 0.00000 0.00002 0.00013 0.00015 -0.00483 D96 3.13901 -0.00000 0.00001 0.00014 0.00015 3.13916 D97 0.00013 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D115 0.00619 0.00000 0.00002 -0.00024 -0.00022 0.00597 D116 3.13929 -0.00000 -0.00003 -0.00016 -0.00019 3.13910 D117 -0.00623 -0.00000 -0.00003 -0.00001 -0.00004 -0.00627 D118 3.12994 -0.00000 -0.00001 0.00009 0.00009 3.13003 D119 -3.13918 0.00000 0.00002 -0.00009 -0.00007 -3.13925 D120 -0.00301 0.00000 0.00005 0.00001 0.00006 -0.00295 D121 3.11705 0.00000 0.00005 0.00014 0.00018 3.11723 D122 0.00080 0.00000 0.00002 0.00029 0.00031 0.00111 D123 -0.01926 0.00000 0.00002 0.00004 0.00006 -0.01920 D124 -3.13551 -0.00000 -0.00001 0.00020 0.00019 -3.13532 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003124 0.000006 NO RMS Displacement 0.000723 0.000004 NO Predicted change in Energy=-6.816431D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905397 8.063553 6.675096 2 9 0 -1.752162 11.004212 3.036431 3 9 0 2.295895 9.259627 -0.100310 4 8 0 1.182269 8.322567 4.442876 5 7 0 1.089145 11.260649 5.002102 6 7 0 2.345593 11.045654 5.440078 7 7 0 2.230727 12.965098 4.248158 8 7 0 -0.469358 7.321321 6.504791 9 7 0 3.561302 4.033315 12.060376 10 6 0 2.986242 12.094417 4.963085 11 6 0 1.043828 12.402604 4.290737 12 6 0 0.041278 10.302477 5.229357 13 6 0 0.060569 9.131005 4.218944 14 6 0 -1.251355 8.298855 4.378113 15 6 0 -1.236496 7.070353 3.467958 16 6 0 -1.416919 7.872028 5.805437 17 6 0 -2.173133 7.350474 8.050610 18 6 0 -0.872764 7.022613 7.785836 19 6 0 2.813334 4.543736 11.337564 20 6 0 0.073832 6.394011 8.712251 21 6 0 -0.174535 6.353625 10.087099 22 6 0 0.717478 5.747011 10.949630 23 6 0 1.888336 5.170950 10.448412 24 6 0 2.150297 5.214390 9.077184 25 6 0 1.249631 5.820725 8.221609 26 6 0 0.168886 9.642297 2.794884 27 6 0 1.206794 9.217222 1.972716 28 6 0 1.288970 9.684766 0.674023 29 6 0 0.369437 10.571647 0.145431 30 6 0 -0.666603 11.008115 0.958548 31 6 0 -0.744791 10.538298 2.253647 32 1 0 4.037708 12.240621 5.144291 33 1 0 0.134293 12.769736 3.844499 34 1 0 1.064798 7.914661 5.314084 35 1 0 -2.087855 8.944767 4.109205 36 1 0 -2.733035 7.191331 8.955550 37 1 0 -1.064363 6.817317 10.490140 38 1 0 0.522080 5.721812 12.011870 39 1 0 3.056874 4.770574 8.692091 40 1 0 1.444597 5.850351 7.159875 41 1 0 1.945260 8.532752 2.358134 42 1 0 0.472498 10.913304 -0.873493 43 1 0 -1.408979 11.708530 0.605502 44 1 0 -0.910861 10.825611 5.183070 45 1 0 0.174185 9.900157 6.231271 46 1 0 -0.370057 6.454285 3.698862 47 1 0 -2.138750 6.477462 3.608624 48 1 0 -1.178083 7.372125 2.423713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818434 0.000000 3 F 8.624974 5.410128 0.000000 4 O 4.664644 4.216657 4.770617 0.000000 5 N 5.383000 3.464484 5.612035 2.992279 0.000000 6 N 6.163691 4.750878 5.821363 3.124571 1.347853 7 N 7.502995 4.601822 5.713488 4.763431 2.185587 8 N 2.552293 5.219080 7.418289 2.825217 4.495031 9 N 9.330716 12.580059 13.296537 9.060010 10.400247 10 C 7.340998 5.230011 5.843850 4.213287 2.072600 11 C 6.333159 3.368434 5.543218 4.085219 1.346163 12 C 3.973139 2.918525 5.880153 2.416704 1.437972 13 C 3.996135 2.862383 4.865099 1.400688 2.491322 14 C 2.840308 3.061025 5.793302 2.434601 3.826163 15 C 3.749321 3.990911 5.477523 2.892910 5.031976 16 C 1.734519 4.194086 7.112543 2.969063 4.290507 17 C 1.713689 6.218441 9.489709 5.021895 5.935092 18 C 2.539468 6.259659 8.788398 4.133815 5.436839 19 C 8.175060 11.466923 12.382744 8.029735 9.392966 20 C 3.976579 7.536786 9.529458 4.814096 6.203244 21 C 4.692890 8.592368 10.878013 6.129836 7.178646 22 C 6.063269 9.816110 11.701754 7.013370 8.118586 23 C 6.751662 10.110274 11.320730 6.818921 8.208863 24 C 6.280748 9.232655 10.030530 5.663448 7.368146 25 C 4.968524 7.922460 9.065046 4.532391 6.323271 26 C 5.196123 2.367189 3.612859 2.341903 2.887516 27 C 6.352436 3.616662 2.342088 2.627299 3.656038 28 C 7.498928 4.070675 1.339490 4.008893 4.610380 29 C 7.723445 3.611949 2.343721 4.918038 4.957817 30 C 6.808932 2.344365 3.599276 4.771901 4.415512 31 C 5.508339 1.358169 4.052393 3.662752 3.382176 32 H 8.246088 6.284456 6.279019 4.898639 3.110400 33 H 6.276954 2.707170 5.705691 4.607996 2.128176 34 H 4.199640 4.761123 5.713160 0.969118 3.360589 35 H 2.833498 2.346241 6.085756 3.345471 4.031612 36 H 2.447641 7.108877 10.562982 6.080585 6.840917 37 H 4.415549 8.576768 11.376021 6.624389 7.382368 38 H 6.761103 10.659946 12.742350 8.030532 8.951935 39 H 7.103567 9.693894 9.901364 5.846933 7.720690 40 H 4.904664 7.333781 8.065864 3.682764 5.835551 41 H 6.510390 4.498792 2.587517 2.229906 3.894216 42 H 8.747140 4.499431 2.580162 5.956465 5.918067 43 H 7.236373 2.554066 4.496820 5.736266 5.076545 44 H 3.719312 2.312519 6.375711 3.345790 2.054758 45 H 3.613021 3.890599 6.708268 2.589088 2.049133 46 H 4.227962 4.801132 5.423188 2.540423 5.189300 47 H 3.536479 4.579117 6.415817 3.889672 5.936325 48 H 4.640684 3.727874 4.690617 3.248325 5.187391 6 7 8 9 10 6 N 0.000000 7 N 2.262329 0.000000 8 N 4.788342 6.650945 0.000000 9 N 9.720041 11.940600 7.610633 0.000000 10 C 1.318278 1.356469 6.091015 10.755631 0.000000 11 C 2.203836 1.314132 5.745537 11.694014 2.078462 12 C 2.430347 3.584130 3.282495 9.917448 3.457566 13 C 3.221550 4.405758 2.963254 9.986472 4.230261 14 C 4.648732 5.823711 2.467762 10.018666 5.718890 15 C 5.702950 6.883195 3.142266 10.299132 6.731132 16 C 4.935777 6.455215 1.300095 8.868070 6.158405 17 C 6.394382 8.085581 2.300708 7.743741 7.658783 18 C 5.660854 7.580235 1.375878 6.846060 6.970154 19 C 8.790566 11.023540 6.468906 1.158639 9.883150 20 C 6.124198 8.231617 2.455166 5.380081 7.418424 21 C 7.068308 9.142761 3.722403 4.820181 8.318817 22 C 7.815468 9.964960 4.862471 3.501120 9.015297 23 C 7.733346 9.965396 5.072964 2.586785 8.901045 24 C 6.875341 9.132329 4.233079 3.505041 8.059738 25 C 6.019795 8.233646 2.855552 4.824395 7.279630 26 C 3.701962 4.171835 4.422408 11.349824 4.318736 27 C 4.081989 4.502517 5.190725 11.583501 4.515196 28 C 5.067914 4.941855 6.532644 12.913226 5.204152 29 C 5.671258 5.101508 7.190942 13.960792 5.690016 30 C 5.399893 4.800609 6.662744 13.775834 5.528078 31 C 4.467799 4.326794 5.338261 12.531129 4.866535 32 H 2.092532 2.143152 6.809119 10.743326 1.076937 33 H 3.226171 2.143861 6.093174 12.472774 3.137021 34 H 3.385178 5.291740 2.030632 8.173728 4.613622 35 H 5.083347 5.901908 3.315711 10.920460 6.032898 36 H 7.280577 8.951807 3.338765 7.696213 8.525852 37 H 7.416857 9.360298 4.060919 5.622551 8.648903 38 H 8.651991 10.754529 5.819734 3.477103 9.816698 39 H 7.103390 9.358488 4.870822 3.484730 8.218829 40 H 5.546231 7.727595 2.501222 5.638880 6.796390 41 H 3.996665 4.826943 4.949010 10.816193 4.533748 42 H 6.586895 5.790729 8.260055 14.971971 6.463712 43 H 6.157056 5.300506 7.411619 14.656969 6.201242 44 H 3.273983 3.914210 3.771196 10.650487 4.104348 45 H 2.579372 4.189984 2.671957 8.937050 3.785596 46 H 5.611352 7.032531 2.938511 9.551523 6.683868 47 H 6.658223 7.847977 3.447717 10.483156 7.723359 48 H 5.916888 6.799260 4.142471 11.246097 6.788965 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.416915 1.547144 0.000000 14 C 4.702792 2.531801 1.561715 0.000000 15 C 5.857452 3.896391 2.548067 1.528993 0.000000 16 C 5.373612 2.892281 2.506981 1.498948 2.477709 17 C 7.071739 4.645148 4.779265 3.903374 4.685771 18 C 6.695771 4.257766 4.247252 3.658511 4.333434 19 C 10.702837 8.840678 8.904802 8.891376 9.204108 20 C 7.522890 5.235238 5.261285 4.916229 5.447661 21 C 8.465953 6.263997 6.496487 6.126661 6.741994 22 C 9.420419 7.343776 7.562082 7.319361 7.845041 23 C 9.535564 7.548690 7.604540 7.515981 7.880294 24 C 8.706593 6.718807 6.580982 6.570116 6.810167 25 C 7.669110 5.522662 5.328522 5.212343 5.508139 26 C 3.259201 2.525626 1.516938 2.515658 3.007162 27 C 3.942897 3.625179 2.523253 3.559751 3.579729 28 C 4.530712 4.763336 3.792372 4.700455 4.584671 29 C 4.581568 5.101612 4.331785 5.070320 5.086971 30 C 3.996705 4.386209 3.831775 4.401755 4.704028 31 C 3.290065 3.086806 2.547837 3.128110 3.707151 32 H 3.117389 4.442420 5.132602 6.640688 7.573572 33 H 1.077575 2.830875 3.658690 4.711002 5.873995 34 H 4.603185 2.599316 1.920234 2.527491 3.068711 35 H 4.668729 2.762485 2.159272 1.090525 2.156255 36 H 7.948744 5.591113 5.831122 4.937095 5.689281 37 H 8.606538 6.406608 6.778387 6.291804 7.028847 38 H 10.223557 8.198546 8.518526 8.249877 8.826641 39 H 9.037265 7.189319 6.928221 7.044148 7.142379 40 H 7.164118 5.051498 4.618149 4.582743 4.723020 41 H 4.418516 3.873112 2.715249 3.788584 3.673403 42 H 5.404970 6.148483 5.411025 6.114440 6.044595 43 H 4.480954 5.045817 4.675486 5.087566 5.453081 44 H 2.665328 1.087373 2.178280 2.673646 4.141208 45 H 3.283930 1.087822 2.157304 2.833818 4.199251 46 H 6.142629 4.161754 2.760572 2.154184 1.087922 47 H 6.760279 4.691485 3.500112 2.167269 1.088746 48 H 5.807614 4.236206 2.801923 2.164227 1.088543 16 17 18 19 20 16 C 0.000000 17 C 2.425836 0.000000 18 C 2.222520 1.366952 0.000000 19 C 7.718614 6.598993 5.687435 0.000000 20 C 3.585588 2.530108 1.466093 4.221452 0.000000 21 C 4.709744 3.022481 2.496172 3.710354 1.397685 22 C 5.961046 4.396709 3.763724 2.447647 2.416351 23 C 6.306961 5.195701 4.259300 1.428149 2.793306 24 C 5.521992 4.930391 3.751819 2.449227 2.415861 25 C 4.142007 3.752957 2.477699 3.712822 1.397100 26 C 3.835631 6.193558 5.732137 10.293970 6.750973 27 C 4.835614 7.200656 6.552346 10.588806 7.394286 28 C 6.077768 8.476385 7.895444 11.935869 8.770333 29 C 6.520328 8.906878 8.515545 12.944967 9.535745 30 C 5.821541 8.120671 7.908134 12.713069 9.053072 31 C 4.491766 6.768099 6.556031 11.450440 7.717437 32 H 7.019592 8.422278 7.636629 9.954785 7.913628 33 H 5.499008 7.237678 7.041146 11.445102 8.021754 34 H 2.530250 4.276807 3.264883 7.120592 3.852523 35 H 2.116158 4.252495 4.323047 9.779565 5.689225 36 H 3.481195 1.075980 2.203929 6.591355 2.928040 37 H 4.814889 2.732204 2.718845 4.574257 2.153036 38 H 6.848574 5.060465 4.636490 2.663155 3.397097 39 H 6.161706 5.866887 4.618987 2.666326 3.396247 40 H 3.756323 4.016435 2.671365 4.586259 2.141129 41 H 4.860525 7.124831 6.299344 9.863871 6.960694 42 H 7.578084 9.966581 9.588076 13.969997 10.605161 43 H 6.462053 8.660613 8.590841 13.577163 9.806234 44 H 3.060570 4.678963 4.608540 9.550360 5.750115 45 H 2.612710 3.914177 3.434099 7.856881 4.296323 46 H 2.746557 4.794992 4.156810 8.493170 5.033362 47 H 2.700341 4.527093 4.398751 9.380775 5.563227 48 H 3.426806 5.714242 5.382169 10.167985 6.486116 21 22 23 24 25 21 C 0.000000 22 C 1.381170 0.000000 23 C 2.405142 1.397846 0.000000 24 C 2.778962 2.417170 1.396702 0.000000 25 C 2.406716 2.780417 2.405993 1.382335 0.000000 26 C 8.006853 9.053955 9.029172 7.937231 6.724713 27 C 8.715014 9.636741 9.416700 8.208917 7.112432 28 C 10.091795 11.019102 10.782970 9.557157 8.479293 29 C 10.813157 11.837608 11.731411 10.566356 9.411198 30 C 10.258501 11.376142 11.430561 10.364092 9.128692 31 C 8.899418 10.035676 10.143765 9.126127 7.864464 32 H 8.765333 9.321634 9.095809 8.270301 7.645805 33 H 8.957226 10.007081 10.219094 9.408959 8.288054 34 H 5.172470 6.048034 5.879412 4.757173 3.587817 35 H 6.790435 8.055243 8.380771 7.520535 6.149009 36 H 2.920287 4.238922 5.260005 5.269727 4.275378 37 H 1.081316 2.128765 3.380931 3.860033 3.390279 38 H 2.142244 1.080357 2.148140 3.394253 3.860725 39 H 3.859289 3.394508 2.147195 1.080348 2.142499 40 H 3.382826 3.860262 3.387176 2.139750 1.079893 41 H 8.305361 9.114911 8.761138 7.496612 6.497640 42 H 11.888814 12.904915 12.773596 11.589159 10.452712 43 H 10.958993 12.126933 12.267645 11.252186 9.986968 44 H 6.677599 7.854737 8.217939 7.484692 6.240940 45 H 5.250419 6.309255 6.564144 5.827576 4.664739 46 H 6.392020 7.365908 7.232130 6.067608 4.845619 47 H 6.770828 7.910877 8.044072 7.063740 5.761255 48 H 7.795635 8.883997 8.868139 7.746134 6.474274 26 27 28 29 30 26 C 0.000000 27 C 1.390648 0.000000 28 C 2.398841 1.382734 0.000000 29 C 2.814873 2.423758 1.382574 0.000000 30 C 2.436315 2.783065 2.378334 1.387459 0.000000 31 C 1.389447 2.373362 2.712916 2.384783 1.379899 32 H 5.219079 5.216695 5.837059 6.421082 6.416390 33 H 3.299056 4.156223 4.571897 4.309292 3.474688 34 H 3.183356 3.589090 4.971286 5.853040 5.615861 35 H 2.703122 3.936182 4.873502 4.939284 4.025419 36 H 7.237554 8.269610 9.538208 9.933280 9.098901 37 H 8.289656 9.135875 10.493645 11.097918 10.419801 38 H 10.022365 10.652293 12.034945 12.820163 12.309911 39 H 8.176259 8.267133 9.568917 10.673339 10.610320 40 H 5.921101 6.188618 7.536128 8.523440 8.337634 41 H 2.139473 1.078137 2.143381 3.396523 3.861100 42 H 3.894179 3.393640 2.137929 1.079610 2.159379 43 H 3.398878 3.862403 3.373314 2.160308 1.079974 44 H 2.875677 4.168663 5.145122 5.203985 4.235511 45 H 3.446052 4.434859 5.672049 6.125885 5.453082 46 H 3.357240 3.619373 4.726312 5.488752 5.323028 47 H 4.000442 4.623325 5.536058 5.920055 5.451323 48 H 2.665666 3.048839 3.807371 4.221650 3.953320 31 32 33 34 35 31 C 0.000000 32 H 5.841749 0.000000 33 H 2.878006 4.148020 0.000000 34 H 4.418638 5.251757 5.157255 0.000000 35 H 2.790387 7.032537 4.431524 3.528749 0.000000 36 H 7.750536 9.266282 8.090921 5.311028 5.194020 37 H 9.043653 9.166322 9.001812 5.703424 6.803669 38 H 10.955658 10.100404 10.794886 7.068485 8.924759 39 H 9.443139 8.327696 9.799349 5.026389 8.055741 40 H 7.130312 7.184870 7.783734 2.795097 5.600019 41 H 3.357009 5.088153 4.841582 3.145614 4.416109 42 H 3.376600 7.119426 5.081356 6.901361 5.937830 43 H 2.127667 7.109861 3.741517 6.533281 4.513889 44 H 2.948160 5.147047 2.581423 3.520515 2.464969 45 H 4.131977 4.646085 3.732661 2.361487 3.245421 46 H 4.348361 7.416154 6.337232 2.607767 3.053148 47 H 4.502163 8.586087 6.694406 3.903441 2.518087 48 H 3.200206 7.635985 5.733688 3.698527 2.478260 36 37 38 39 40 36 H 0.000000 37 H 2.297678 0.000000 38 H 4.700676 2.456134 0.000000 39 H 6.281125 4.940317 4.283804 0.000000 40 H 4.740811 4.280253 4.940589 2.472457 0.000000 41 H 8.198277 8.839121 10.154873 7.450415 5.522921 42 H 10.988112 12.176667 13.891963 11.658153 9.545338 43 H 9.585484 11.033984 13.025937 11.553008 9.242346 44 H 5.546162 6.652442 8.644918 8.044851 5.848860 45 H 4.817817 5.401469 7.141073 6.377943 4.344788 46 H 5.810307 6.836323 8.392767 6.285784 3.954278 47 H 5.427007 6.973168 8.846783 7.466567 5.083801 48 H 6.716803 8.086284 9.876581 7.999718 5.623653 41 42 43 44 45 41 H 0.000000 42 H 4.275450 0.000000 43 H 4.940466 2.521858 0.000000 44 H 4.625461 6.213158 4.688474 0.000000 45 H 4.472996 7.182836 6.117671 1.769892 0.000000 46 H 3.387960 6.441986 6.185089 4.647993 4.310839 47 H 4.739944 6.825297 6.075802 4.784661 4.893136 48 H 3.332660 5.112332 4.707825 4.428546 4.766243 46 47 48 46 H 0.000000 47 H 1.771144 0.000000 48 H 1.766732 1.768421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395308 0.0704422 0.0655759 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3644340568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.3246306649 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000514 -0.000126 0.000082 Rot= 1.000000 0.000004 0.000003 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872165 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009220 -0.000031852 0.000025528 2 9 -0.000012954 0.000015867 -0.000008713 3 9 -0.000015022 0.000010534 0.000004867 4 8 -0.000039005 0.000007610 0.000055661 5 7 -0.000043483 -0.000013483 0.000005427 6 7 0.000046384 0.000043874 -0.000003478 7 7 0.000002759 -0.000052115 -0.000005867 8 7 0.000058583 -0.000010257 -0.000046530 9 7 -0.000011012 0.000005089 -0.000004371 10 6 0.000006857 0.000006638 0.000022109 11 6 -0.000002315 0.000044969 0.000016701 12 6 0.000008094 -0.000037451 -0.000011543 13 6 0.000014413 -0.000025842 0.000001552 14 6 0.000006286 0.000019217 -0.000018325 15 6 0.000026204 0.000027557 -0.000033392 16 6 0.000030534 0.000052160 -0.000026316 17 6 -0.000030234 0.000028822 0.000035600 18 6 0.000007896 -0.000053194 0.000008575 19 6 0.000002980 -0.000003729 0.000002009 20 6 -0.000032441 0.000027032 0.000046963 21 6 -0.000004723 0.000012703 -0.000066099 22 6 0.000005571 0.000002635 -0.000001406 23 6 -0.000003343 -0.000008127 0.000047853 24 6 0.000027572 -0.000014383 0.000026420 25 6 -0.000071716 0.000026225 -0.000032567 26 6 -0.000019125 -0.000053165 0.000022936 27 6 -0.000005734 -0.000001915 0.000005444 28 6 0.000063706 -0.000015334 -0.000014468 29 6 0.000014155 -0.000002861 -0.000036388 30 6 -0.000056701 0.000032735 -0.000007126 31 6 0.000018583 -0.000014399 0.000035615 32 1 -0.000007362 -0.000003266 0.000001077 33 1 -0.000009514 -0.000004492 0.000002960 34 1 0.000007019 -0.000004329 -0.000004761 35 1 0.000001795 -0.000023450 0.000008522 36 1 -0.000009320 -0.000004537 0.000011095 37 1 0.000001416 -0.000005700 -0.000004587 38 1 0.000001972 -0.000006421 -0.000002325 39 1 0.000031510 -0.000007571 -0.000010851 40 1 0.000008184 -0.000001158 -0.000021684 41 1 0.000002875 0.000005939 -0.000008281 42 1 0.000004368 0.000006600 -0.000015059 43 1 -0.000004045 0.000008147 -0.000013721 44 1 0.000005927 0.000005320 0.000009846 45 1 0.000000464 0.000017667 -0.000016395 46 1 0.000012493 0.000001917 0.000018029 47 1 -0.000028119 -0.000016141 0.000001475 48 1 -0.000003213 0.000005921 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071716 RMS 0.000023943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073230 RMS 0.000016268 Search for a local minimum. Step number 255 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 DE= 1.45D-07 DEPred=-6.82D-09 R=-2.12D+01 Trust test=-2.12D+01 RLast= 2.85D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00142 0.00256 0.00268 0.00598 Eigenvalues --- 0.00611 0.00738 0.00911 0.01007 0.01333 Eigenvalues --- 0.01409 0.01626 0.01711 0.01817 0.01933 Eigenvalues --- 0.01977 0.02000 0.02128 0.02153 0.02160 Eigenvalues --- 0.02172 0.02191 0.02226 0.02259 0.02299 Eigenvalues --- 0.02337 0.02374 0.02399 0.02520 0.02800 Eigenvalues --- 0.03028 0.03513 0.03809 0.04332 0.04386 Eigenvalues --- 0.04583 0.04615 0.04767 0.05056 0.05137 Eigenvalues --- 0.05454 0.05559 0.05763 0.06184 0.06842 Eigenvalues --- 0.07586 0.08226 0.08727 0.08985 0.10796 Eigenvalues --- 0.11340 0.12227 0.12452 0.13206 0.13743 Eigenvalues --- 0.13894 0.14561 0.14645 0.14783 0.15096 Eigenvalues --- 0.15233 0.15388 0.15823 0.15934 0.16427 Eigenvalues --- 0.16671 0.17767 0.18266 0.19062 0.19388 Eigenvalues --- 0.20064 0.20953 0.21143 0.21847 0.21960 Eigenvalues --- 0.22049 0.22574 0.22746 0.23190 0.23491 Eigenvalues --- 0.23988 0.24651 0.25119 0.25978 0.26649 Eigenvalues --- 0.27575 0.28118 0.29188 0.29514 0.29881 Eigenvalues --- 0.31845 0.32715 0.33478 0.33921 0.34948 Eigenvalues --- 0.35491 0.36035 0.36652 0.38751 0.39551 Eigenvalues --- 0.40340 0.41118 0.41539 0.42168 0.42682 Eigenvalues --- 0.43463 0.44199 0.44574 0.45328 0.46047 Eigenvalues --- 0.46380 0.47099 0.47576 0.47713 0.47998 Eigenvalues --- 0.48712 0.48791 0.49491 0.49829 0.50217 Eigenvalues --- 0.51099 0.52134 0.52970 0.54123 0.54491 Eigenvalues --- 0.55826 0.57485 0.57812 0.59266 0.59897 Eigenvalues --- 0.60687 0.62887 0.63258 0.63904 0.66129 Eigenvalues --- 0.69969 0.73951 1.33168 Eigenvalue 1 is 8.71D-08 Eigenvector: D65 D63 D67 D66 D64 1 0.36886 0.35981 0.34807 0.28280 0.27376 D68 D6 D5 D7 D73 1 0.26202 -0.24332 -0.22545 -0.21536 -0.15925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.01682642D-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=T Rises=F RFO-DIIS coefs: 0.17787 2.67267 -1.85054 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078363 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27777 0.00004 0.00012 -0.00000 0.00012 3.27788 R2 3.23840 -0.00002 -0.00011 0.00006 -0.00005 3.23835 R3 2.56657 0.00001 0.00008 -0.00005 0.00003 2.56660 R4 2.53127 -0.00002 -0.00000 -0.00005 -0.00005 2.53122 R5 2.64692 -0.00002 -0.00010 0.00001 -0.00009 2.64683 R6 1.83137 -0.00000 -0.00001 0.00001 0.00000 1.83137 R7 2.54707 0.00004 0.00010 -0.00000 0.00009 2.54717 R8 2.54388 0.00000 0.00003 0.00001 0.00004 2.54392 R9 2.71737 0.00001 0.00002 -0.00002 0.00001 2.71738 R10 2.49118 -0.00003 -0.00003 -0.00003 -0.00006 2.49112 R11 2.56336 -0.00001 -0.00009 0.00006 -0.00003 2.56333 R12 2.48335 -0.00000 -0.00005 0.00001 -0.00003 2.48332 R13 2.45682 0.00002 0.00009 -0.00005 0.00005 2.45687 R14 2.60003 0.00005 0.00005 0.00005 0.00010 2.60013 R15 2.18951 -0.00001 0.00002 -0.00003 -0.00001 2.18950 R16 2.03512 -0.00001 0.00001 -0.00002 -0.00002 2.03510 R17 2.03632 0.00000 0.00002 -0.00001 0.00001 2.03633 R18 2.92368 0.00001 0.00007 -0.00009 -0.00002 2.92366 R19 2.05484 -0.00000 0.00004 -0.00003 0.00000 2.05484 R20 2.05569 -0.00002 0.00002 -0.00006 -0.00005 2.05564 R21 2.95121 -0.00004 -0.00013 0.00006 -0.00007 2.95114 R22 2.86660 0.00003 -0.00004 0.00006 0.00002 2.86662 R23 2.88938 -0.00001 0.00001 -0.00001 -0.00000 2.88938 R24 2.83260 -0.00001 -0.00004 0.00001 -0.00002 2.83258 R25 2.06079 -0.00002 -0.00002 -0.00003 -0.00005 2.06074 R26 2.05587 0.00001 0.00009 -0.00005 0.00003 2.05591 R27 2.05743 0.00003 0.00013 -0.00003 0.00009 2.05753 R28 2.05705 0.00000 -0.00001 0.00000 -0.00001 2.05704 R29 2.58316 0.00003 0.00003 0.00002 0.00005 2.58322 R30 2.03331 0.00002 0.00004 -0.00000 0.00003 2.03334 R31 2.77051 -0.00005 -0.00012 0.00000 -0.00012 2.77040 R32 2.69881 -0.00001 0.00003 -0.00005 -0.00002 2.69879 R33 2.64124 -0.00006 -0.00012 -0.00002 -0.00013 2.64111 R34 2.64014 -0.00000 -0.00002 0.00002 0.00000 2.64014 R35 2.61003 0.00002 0.00005 -0.00003 0.00003 2.61006 R36 2.04339 -0.00001 0.00001 -0.00003 -0.00002 2.04337 R37 2.64155 -0.00001 0.00002 -0.00003 -0.00002 2.64153 R38 2.04158 -0.00000 0.00002 -0.00003 -0.00001 2.04157 R39 2.63938 0.00003 0.00007 0.00000 0.00007 2.63946 R40 2.61223 0.00007 0.00016 -0.00001 0.00015 2.61239 R41 2.04156 0.00003 0.00007 0.00002 0.00009 2.04165 R42 2.04070 0.00002 0.00005 0.00001 0.00006 2.04076 R43 2.62794 0.00003 0.00004 -0.00000 0.00004 2.62798 R44 2.62567 0.00004 0.00008 -0.00002 0.00006 2.62573 R45 2.61299 0.00004 0.00010 -0.00004 0.00006 2.61304 R46 2.03738 -0.00001 0.00002 -0.00002 -0.00000 2.03738 R47 2.61269 0.00003 0.00005 0.00003 0.00008 2.61276 R48 2.62192 0.00005 0.00009 0.00002 0.00011 2.62203 R49 2.04017 0.00002 0.00005 -0.00000 0.00004 2.04021 R50 2.60763 0.00006 0.00010 0.00001 0.00011 2.60774 R51 2.04086 0.00001 0.00003 -0.00000 0.00003 2.04088 A1 1.56060 0.00003 0.00008 -0.00000 0.00007 1.56068 A2 1.86459 0.00002 0.00013 0.00002 0.00015 1.86474 A3 1.91602 -0.00002 -0.00003 -0.00002 -0.00005 1.91597 A4 2.11958 0.00002 -0.00003 0.00011 0.00008 2.11967 A5 2.24495 -0.00000 0.00003 -0.00007 -0.00004 2.24492 A6 1.78088 0.00002 0.00001 0.00003 0.00004 1.78092 A7 1.78362 0.00003 0.00010 -0.00004 0.00006 1.78368 A8 1.95964 -0.00003 -0.00009 0.00002 -0.00007 1.95957 A9 2.01604 -0.00001 -0.00002 0.00000 -0.00002 2.01601 A10 2.11952 0.00000 -0.00007 0.00006 -0.00001 2.11951 A11 2.14759 0.00001 0.00009 -0.00006 0.00004 2.14763 A12 1.92818 -0.00001 -0.00005 0.00003 -0.00002 1.92816 A13 2.13680 -0.00000 -0.00005 -0.00001 -0.00006 2.13674 A14 2.21816 0.00001 0.00010 -0.00002 0.00008 2.21824 A15 1.97386 0.00004 0.00012 0.00007 0.00019 1.97405 A16 1.88681 -0.00002 -0.00002 -0.00008 -0.00010 1.88672 A17 1.87860 -0.00002 -0.00007 -0.00002 -0.00009 1.87851 A18 1.92559 -0.00000 0.00007 0.00004 0.00011 1.92570 A19 1.89647 -0.00001 0.00000 -0.00004 -0.00004 1.89643 A20 1.90088 0.00000 -0.00011 0.00003 -0.00008 1.90079 A21 1.92048 -0.00003 -0.00000 -0.00010 -0.00010 1.92038 A22 1.92719 -0.00000 0.00007 -0.00006 0.00000 1.92719 A23 1.86235 0.00003 0.00013 0.00003 0.00016 1.86251 A24 1.90331 0.00002 -0.00016 0.00012 -0.00004 1.90327 A25 1.93775 0.00002 0.00016 -0.00000 0.00016 1.93791 A26 1.91268 -0.00004 -0.00020 0.00001 -0.00018 1.91250 A27 1.93831 -0.00001 -0.00001 -0.00007 -0.00009 1.93822 A28 1.91938 -0.00002 -0.00012 0.00001 -0.00010 1.91927 A29 1.87931 0.00002 0.00015 0.00003 0.00019 1.87949 A30 1.91676 0.00002 0.00002 0.00007 0.00009 1.91685 A31 1.91406 -0.00001 0.00003 -0.00006 -0.00003 1.91403 A32 1.89519 -0.00000 -0.00008 0.00002 -0.00005 1.89514 A33 1.91388 -0.00002 -0.00015 0.00000 -0.00015 1.91373 A34 1.93112 0.00000 0.00005 -0.00005 0.00000 1.93112 A35 1.92711 -0.00000 0.00005 -0.00007 -0.00002 1.92708 A36 1.90096 0.00001 -0.00003 0.00006 0.00003 1.90099 A37 1.89426 0.00002 0.00011 0.00004 0.00014 1.89441 A38 1.89587 0.00000 -0.00002 0.00002 0.00000 1.89587 A39 1.98506 -0.00000 -0.00004 0.00001 -0.00003 1.98504 A40 2.14215 0.00001 -0.00002 0.00004 0.00002 2.14217 A41 2.15596 -0.00001 0.00006 -0.00005 0.00001 2.15597 A42 1.92924 -0.00003 -0.00007 -0.00001 -0.00008 1.92917 A43 2.11094 0.00001 -0.00000 0.00004 0.00004 2.11098 A44 2.24266 0.00001 0.00007 -0.00004 0.00003 2.24270 A45 1.99017 0.00003 0.00013 -0.00002 0.00010 1.99028 A46 2.08532 0.00000 -0.00005 0.00006 0.00000 2.08532 A47 2.20763 -0.00003 -0.00007 -0.00003 -0.00010 2.20752 A48 2.11674 -0.00001 -0.00001 0.00001 -0.00001 2.11673 A49 2.09141 -0.00000 -0.00000 -0.00001 -0.00002 2.09139 A50 2.07504 0.00001 0.00002 0.00001 0.00002 2.07506 A51 2.10856 0.00001 0.00002 -0.00000 0.00002 2.10858 A52 2.09495 -0.00001 0.00001 -0.00001 0.00001 2.09496 A53 2.07949 -0.00000 -0.00004 0.00001 -0.00003 2.07946 A54 2.09214 0.00001 0.00004 -0.00001 0.00004 2.09217 A55 2.10303 0.00000 -0.00003 0.00006 0.00002 2.10305 A56 2.08798 -0.00001 -0.00001 -0.00005 -0.00006 2.08792 A57 2.09470 0.00000 0.00013 -0.00013 -0.00000 2.09470 A58 2.09834 0.00001 -0.00006 0.00010 0.00004 2.09838 A59 2.09014 -0.00001 -0.00007 0.00003 -0.00004 2.09010 A60 2.09334 -0.00001 -0.00000 -0.00002 -0.00003 2.09331 A61 2.08813 0.00001 0.00004 -0.00001 0.00003 2.08816 A62 2.10172 0.00001 -0.00003 0.00003 -0.00000 2.10171 A63 2.10711 -0.00001 -0.00001 -0.00001 -0.00002 2.10709 A64 2.07827 0.00001 0.00009 -0.00002 0.00007 2.07833 A65 2.09778 0.00000 -0.00008 0.00003 -0.00005 2.09773 A66 2.10050 0.00002 0.00006 0.00004 0.00010 2.10060 A67 2.13659 -0.00000 0.00005 -0.00006 -0.00001 2.13658 A68 2.04609 -0.00002 -0.00011 0.00002 -0.00009 2.04600 A69 2.09010 0.00002 0.00006 0.00003 0.00009 2.09019 A70 2.08738 -0.00000 0.00004 -0.00002 0.00002 2.08740 A71 2.10565 -0.00002 -0.00010 -0.00000 -0.00011 2.10555 A72 2.07180 0.00001 0.00002 0.00002 0.00005 2.07184 A73 2.07435 -0.00001 -0.00004 0.00002 -0.00003 2.07433 A74 2.13704 0.00000 0.00002 -0.00004 -0.00002 2.13702 A75 2.06504 -0.00001 -0.00003 0.00002 -0.00001 2.06503 A76 2.09479 0.00000 0.00002 -0.00001 0.00000 2.09480 A77 2.12332 0.00000 0.00002 -0.00001 0.00001 2.12333 A78 2.07743 -0.00001 -0.00003 -0.00000 -0.00004 2.07739 A79 2.12437 -0.00001 0.00001 -0.00006 -0.00005 2.12432 A80 2.08137 0.00001 0.00003 0.00006 0.00009 2.08146 A81 2.07653 0.00002 0.00003 0.00002 0.00006 2.07658 A82 2.05574 -0.00003 -0.00013 0.00000 -0.00013 2.05562 A83 2.15064 0.00002 0.00010 -0.00003 0.00007 2.15071 A84 3.14434 0.00001 -0.00006 0.00014 0.00008 3.14442 A85 3.14244 0.00000 -0.00004 0.00011 0.00006 3.14250 D1 -0.00091 0.00001 0.00016 0.00010 0.00027 -0.00065 D2 3.13551 0.00000 0.00001 -0.00005 -0.00005 3.13547 D3 0.00658 -0.00001 -0.00014 -0.00015 -0.00029 0.00628 D4 -3.10939 -0.00000 -0.00003 -0.00002 -0.00005 -3.10944 D5 1.14781 -0.00001 0.00021 0.00044 0.00065 1.14845 D6 -0.95412 -0.00001 0.00036 0.00040 0.00076 -0.95336 D7 -3.03155 0.00002 0.00049 0.00039 0.00088 -3.03067 D8 0.00653 -0.00001 -0.00014 0.00005 -0.00009 0.00644 D9 3.07659 -0.00000 -0.00052 0.00035 -0.00017 3.07642 D10 -0.00895 0.00002 0.00022 -0.00001 0.00021 -0.00874 D11 -3.14112 0.00000 -0.00015 0.00018 0.00003 -3.14109 D12 -3.07241 0.00001 0.00064 -0.00035 0.00029 -3.07212 D13 0.07860 -0.00000 0.00026 -0.00016 0.00011 0.07871 D14 -1.41110 0.00000 0.00018 -0.00024 -0.00005 -1.41115 D15 2.73470 -0.00001 0.00004 -0.00028 -0.00025 2.73445 D16 0.68391 0.00001 0.00021 -0.00026 -0.00005 0.68386 D17 1.64430 0.00000 -0.00027 0.00013 -0.00015 1.64416 D18 -0.49309 -0.00001 -0.00042 0.00008 -0.00034 -0.49343 D19 -2.54387 0.00001 -0.00025 0.00010 -0.00014 -2.54402 D20 -0.00229 -0.00000 0.00002 -0.00008 -0.00006 -0.00235 D21 3.13080 0.00001 0.00004 0.00004 0.00008 3.13088 D22 -0.00283 0.00001 0.00011 0.00007 0.00018 -0.00265 D23 -3.13576 0.00000 0.00008 -0.00005 0.00004 -3.13572 D24 0.00690 -0.00002 -0.00019 -0.00003 -0.00022 0.00668 D25 3.13852 -0.00000 0.00021 -0.00024 -0.00003 3.13849 D26 -0.00505 -0.00001 -0.00014 -0.00002 -0.00016 -0.00521 D27 -3.14143 0.00000 0.00002 0.00013 0.00015 -3.14127 D28 0.01040 -0.00000 0.00002 -0.00010 -0.00007 0.01033 D29 3.14050 0.00000 0.00018 0.00012 0.00030 3.14080 D30 1.20627 0.00001 0.00055 -0.00028 0.00027 1.20654 D31 -2.96064 0.00000 0.00053 -0.00034 0.00019 -2.96046 D32 -0.85149 -0.00002 0.00028 -0.00025 0.00003 -0.85146 D33 -2.96129 0.00002 0.00065 -0.00029 0.00035 -2.96094 D34 -0.84502 0.00001 0.00063 -0.00036 0.00027 -0.84475 D35 1.26413 -0.00001 0.00039 -0.00027 0.00012 1.26425 D36 -0.87849 0.00001 0.00056 -0.00026 0.00029 -0.87819 D37 1.23779 0.00000 0.00054 -0.00033 0.00021 1.23800 D38 -2.93625 -0.00002 0.00029 -0.00024 0.00006 -2.93619 D39 -0.95983 -0.00002 -0.00020 -0.00033 -0.00053 -0.96036 D40 1.16549 -0.00002 -0.00026 -0.00029 -0.00055 1.16494 D41 -3.05562 -0.00002 -0.00033 -0.00023 -0.00056 -3.05618 D42 -3.07201 0.00000 -0.00014 -0.00024 -0.00038 -3.07239 D43 -0.94669 0.00001 -0.00020 -0.00020 -0.00040 -0.94709 D44 1.11538 0.00001 -0.00027 -0.00015 -0.00041 1.11497 D45 1.08675 -0.00001 -0.00011 -0.00032 -0.00044 1.08631 D46 -3.07112 -0.00001 -0.00018 -0.00028 -0.00046 -3.07157 D47 -1.00904 -0.00001 -0.00025 -0.00022 -0.00047 -1.00951 D48 0.06423 -0.00001 -0.00009 -0.00004 -0.00013 0.06410 D49 -3.07959 -0.00000 -0.00015 0.00007 -0.00008 -3.07967 D50 2.15696 -0.00001 0.00009 -0.00015 -0.00006 2.15690 D51 -0.98686 -0.00001 0.00002 -0.00003 -0.00001 -0.98687 D52 -2.02260 0.00000 -0.00013 0.00001 -0.00013 -2.02273 D53 1.11676 0.00000 -0.00020 0.00012 -0.00007 1.11668 D54 1.01120 -0.00001 -0.00015 0.00013 -0.00003 1.01118 D55 3.10846 -0.00001 -0.00026 0.00018 -0.00009 3.10837 D56 -1.07524 -0.00001 -0.00022 0.00012 -0.00010 -1.07534 D57 -1.11564 0.00001 -0.00001 0.00011 0.00010 -1.11554 D58 0.98161 0.00001 -0.00012 0.00016 0.00004 0.98166 D59 3.08110 0.00001 -0.00008 0.00011 0.00003 3.08113 D60 3.08622 0.00000 0.00005 0.00008 0.00013 3.08636 D61 -1.09971 0.00000 -0.00006 0.00013 0.00007 -1.09963 D62 0.99978 0.00000 -0.00002 0.00008 0.00006 0.99984 D63 2.30289 0.00001 -0.00023 0.00004 -0.00019 2.30270 D64 -0.84437 0.00000 -0.00040 -0.00013 -0.00053 -0.84491 D65 -1.84219 -0.00000 -0.00031 0.00000 -0.00031 -1.84250 D66 1.29373 -0.00001 -0.00048 -0.00017 -0.00065 1.29307 D67 0.25066 0.00000 -0.00031 -0.00002 -0.00032 0.25033 D68 -2.89661 -0.00001 -0.00048 -0.00019 -0.00067 -2.89728 D69 -0.01089 0.00001 0.00010 0.00017 0.00027 -0.01062 D70 -3.14004 0.00000 -0.00007 -0.00006 -0.00013 -3.14017 D71 3.10263 0.00000 -0.00003 0.00003 -0.00000 3.10263 D72 -0.02653 -0.00001 -0.00019 -0.00021 -0.00040 -0.02693 D73 2.88021 -0.00000 0.00008 -0.00014 -0.00006 2.88015 D74 -0.26194 -0.00001 0.00005 -0.00016 -0.00011 -0.26205 D75 -0.27443 0.00001 0.00026 0.00011 0.00037 -0.27407 D76 2.86660 0.00001 0.00023 0.00009 0.00031 2.86691 D77 3.13010 -0.00000 -0.00004 -0.00001 -0.00005 3.13005 D78 -0.03219 0.00000 0.00017 -0.00014 0.00003 -0.03216 D79 -0.01094 -0.00000 -0.00001 0.00001 0.00000 -0.01094 D80 3.10996 0.00000 0.00020 -0.00012 0.00008 3.11004 D81 -3.13313 -0.00000 -0.00019 0.00012 -0.00008 -3.13320 D82 0.00068 0.00000 0.00011 -0.00006 0.00005 0.00074 D83 0.00792 -0.00000 -0.00023 0.00010 -0.00013 0.00779 D84 -3.14146 0.00000 0.00008 -0.00008 0.00000 -3.14145 D85 0.00610 0.00000 0.00016 -0.00010 0.00005 0.00616 D86 3.13780 0.00000 0.00032 -0.00018 0.00014 3.13794 D87 -3.11498 -0.00000 -0.00006 0.00003 -0.00003 -3.11500 D88 0.01672 0.00000 0.00011 -0.00005 0.00005 0.01678 D89 3.14080 0.00000 0.00018 -0.00011 0.00007 3.14087 D90 0.00186 0.00000 -0.00007 0.00008 0.00001 0.00188 D91 0.00902 -0.00000 0.00002 -0.00004 -0.00001 0.00900 D92 -3.12992 -0.00000 -0.00023 0.00016 -0.00007 -3.12999 D93 3.13942 -0.00000 -0.00041 0.00022 -0.00019 3.13922 D94 0.00022 -0.00000 -0.00040 0.00020 -0.00020 0.00002 D95 -0.00483 -0.00000 -0.00016 0.00002 -0.00014 -0.00497 D96 3.13916 -0.00000 -0.00015 0.00000 -0.00015 3.13901 D97 -0.00012 0.00000 0.00031 -0.00011 0.00020 0.00007 D98 -3.13384 0.00000 0.00000 0.00006 0.00007 -3.13378 D99 3.13905 0.00000 0.00030 -0.00009 0.00021 3.13925 D100 0.00533 0.00000 -0.00001 0.00009 0.00007 0.00540 D101 3.13460 0.00000 -0.00004 0.00001 -0.00004 3.13457 D102 -0.01699 -0.00000 -0.00011 0.00004 -0.00007 -0.01707 D103 -0.00487 0.00000 0.00002 -0.00011 -0.00009 -0.00496 D104 3.12672 -0.00000 -0.00005 -0.00007 -0.00012 3.12660 D105 0.03245 0.00000 0.00025 -0.00011 0.00014 0.03258 D106 -3.13490 0.00000 0.00028 -0.00000 0.00028 -3.13462 D107 -3.11131 0.00000 0.00019 0.00000 0.00019 -3.11112 D108 0.00452 0.00001 0.00022 0.00011 0.00033 0.00486 D109 -3.13945 -0.00000 -0.00010 0.00008 -0.00002 -3.13947 D110 -0.00027 -0.00001 -0.00020 0.00001 -0.00019 -0.00047 D111 0.01226 0.00000 -0.00003 0.00004 0.00001 0.01227 D112 -3.13176 -0.00000 -0.00013 -0.00003 -0.00016 -3.13191 D113 -3.13804 -0.00000 0.00004 0.00002 0.00007 -3.13798 D114 -0.00492 -0.00000 0.00012 -0.00014 -0.00002 -0.00493 D115 0.00597 0.00001 0.00014 0.00010 0.00023 0.00621 D116 3.13910 0.00000 0.00021 -0.00006 0.00015 3.13925 D117 -0.00627 0.00000 0.00010 -0.00009 0.00001 -0.00627 D118 3.13003 -0.00000 -0.00006 -0.00003 -0.00009 3.12994 D119 -3.13925 0.00000 0.00002 0.00007 0.00009 -3.13916 D120 -0.00295 0.00000 -0.00014 0.00013 -0.00001 -0.00296 D121 3.11723 -0.00000 -0.00025 0.00010 -0.00015 3.11708 D122 0.00111 -0.00001 -0.00028 -0.00001 -0.00029 0.00082 D123 -0.01920 0.00000 -0.00009 0.00004 -0.00005 -0.01925 D124 -3.13532 -0.00000 -0.00013 -0.00007 -0.00020 -3.13552 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.003423 0.000006 NO RMS Displacement 0.000784 0.000004 NO Predicted change in Energy=-1.505532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904967 8.064348 6.675714 2 9 0 -1.752109 11.004165 3.035815 3 9 0 2.296350 9.258784 -0.100013 4 8 0 1.182307 8.323140 4.443788 5 7 0 1.088844 11.261579 5.002152 6 7 0 2.345339 11.047080 5.440388 7 7 0 2.230157 12.965998 4.247759 8 7 0 -0.469177 7.321263 6.504814 9 7 0 3.560759 4.031754 12.060126 10 6 0 2.985783 12.095812 4.963146 11 6 0 1.043350 12.403357 4.290475 12 6 0 0.041181 10.303171 5.229368 13 6 0 0.060698 9.131456 4.219258 14 6 0 -1.251234 8.299384 4.378409 15 6 0 -1.236340 7.070963 3.468147 16 6 0 -1.416641 7.872544 5.805735 17 6 0 -2.172736 7.351015 8.051077 18 6 0 -0.872574 7.022529 7.785914 19 6 0 2.813039 4.542493 11.337290 20 6 0 0.073912 6.393691 8.712184 21 6 0 -0.174341 6.353321 10.086981 22 6 0 0.717556 5.746408 10.949446 23 6 0 1.888249 5.170065 10.448193 24 6 0 2.150180 5.213547 9.076922 25 6 0 1.249492 5.820087 8.221387 26 6 0 0.169081 9.642178 2.794988 27 6 0 1.207108 9.217001 1.972989 28 6 0 1.289308 9.684006 0.674072 29 6 0 0.369487 10.570340 0.144956 30 6 0 -0.666700 11.007003 0.957880 31 6 0 -0.744676 10.537877 2.253303 32 1 0 4.037192 12.242290 5.144407 33 1 0 0.133753 12.770096 3.844027 34 1 0 1.064413 7.914958 5.314810 35 1 0 -2.087817 8.945193 4.109630 36 1 0 -2.732537 7.191981 8.956119 37 1 0 -1.064027 6.817184 10.490111 38 1 0 0.522178 5.721110 12.011684 39 1 0 3.056721 4.769629 8.691732 40 1 0 1.444424 5.849682 7.159614 41 1 0 1.945740 8.532863 2.358675 42 1 0 0.472477 10.911493 -0.874169 43 1 0 -1.409221 11.707076 0.604417 44 1 0 -0.911023 10.826183 5.183033 45 1 0 0.174102 9.901089 6.231348 46 1 0 -0.369825 6.454994 3.699115 47 1 0 -2.138590 6.477976 3.608808 48 1 0 -1.178006 7.372853 2.423937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818762 0.000000 3 F 8.625013 5.410157 0.000000 4 O 4.664147 4.216762 4.771022 0.000000 5 N 5.382715 3.464644 5.612606 2.992479 0.000000 6 N 6.163476 4.751094 5.822065 3.125013 1.347902 7 N 7.502708 4.601743 5.714100 4.763670 2.185577 8 N 2.552342 5.219544 7.417943 2.824710 4.495722 9 N 9.330558 12.580909 13.296223 9.059890 10.401717 10 C 7.340744 5.230097 5.844624 4.213706 2.072642 11 C 6.332896 3.368457 5.543892 4.085460 1.346184 12 C 3.972912 2.918725 5.880378 2.416574 1.437975 13 C 3.996006 2.862490 4.865230 1.400641 2.491471 14 C 2.840367 3.060927 5.793278 2.434535 3.826175 15 C 3.749616 3.990364 5.477063 2.893039 5.031989 16 C 1.734580 4.194287 7.112371 2.968579 4.290543 17 C 1.713660 6.218946 9.489604 5.021342 5.935180 18 C 2.539399 6.260227 8.788103 4.133271 5.437466 19 C 8.174921 11.467705 12.382337 8.029504 9.394303 20 C 3.976433 7.537373 9.529051 4.813576 6.204092 21 C 4.692619 8.592942 10.877540 6.129136 7.179284 22 C 6.063027 9.816761 11.701278 7.012782 8.119438 23 C 6.751547 10.110998 11.320284 6.818586 8.210052 24 C 6.280715 9.233314 10.030027 5.663239 7.369456 25 C 4.968434 7.923031 9.064560 4.532111 6.324485 26 C 5.196090 2.367272 3.612935 2.342015 2.887905 27 C 6.352432 3.616701 2.342121 2.627632 3.656516 28 C 7.498996 4.070733 1.339461 4.009260 4.610986 29 C 7.723526 3.611986 2.343713 4.918389 4.958592 30 C 6.809014 2.344341 3.599316 4.772159 4.416206 31 C 5.508441 1.358187 4.052409 3.662861 3.382560 32 H 8.245827 6.284514 6.279791 4.899079 3.110432 33 H 6.276650 2.707064 5.706277 4.608102 2.128163 34 H 4.198851 4.761283 5.713479 0.969118 3.361283 35 H 2.833444 2.346305 6.086080 3.345493 4.031553 36 H 2.447652 7.109429 10.562903 6.080021 6.840938 37 H 4.415213 8.577342 11.375600 6.623590 7.382764 38 H 6.760818 10.660641 12.741901 8.029905 8.952734 39 H 7.103606 9.694518 9.900781 5.846870 7.722108 40 H 4.904702 7.334319 8.065354 3.682717 5.836926 41 H 6.510429 4.498882 2.587477 2.230361 3.894628 42 H 8.747233 4.499483 2.580170 5.956853 5.918920 43 H 7.236530 2.554086 4.496845 5.736533 5.077290 44 H 3.719091 2.312930 6.376093 3.345705 2.054691 45 H 3.612720 3.890822 6.708400 2.588778 2.049051 46 H 4.228132 4.800587 5.422463 2.540398 5.189304 47 H 3.536923 4.578655 6.415368 3.889754 5.936379 48 H 4.640923 3.726985 4.690225 3.248680 5.187291 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789177 6.651596 0.000000 9 N 9.721778 11.942541 7.610699 0.000000 10 C 1.318244 1.356455 6.091782 10.757637 0.000000 11 C 2.203852 1.314115 5.746191 11.695663 2.078488 12 C 2.430448 3.584106 3.283139 9.918535 3.457618 13 C 3.221856 4.405800 2.963331 9.986820 4.230472 14 C 4.648975 5.823610 2.467779 10.018818 5.719012 15 C 5.703303 6.883010 3.142059 10.299080 6.731304 16 C 4.935955 6.455207 1.300119 8.868121 6.158513 17 C 6.394497 8.085711 2.300853 7.743573 7.658899 18 C 5.661578 7.580916 1.375931 6.846026 6.970878 19 C 8.792147 11.025272 6.468951 1.158633 9.884947 20 C 6.125199 8.232600 2.455162 5.380108 7.419466 21 C 7.069017 9.143611 3.722333 4.820160 8.319632 22 C 7.816427 9.966094 4.862433 3.501064 9.016406 23 C 7.734750 9.966888 5.073002 2.586768 8.902601 24 C 6.876960 9.133877 4.233112 3.505121 8.061449 25 C 6.021320 8.235014 2.855516 4.824521 7.281179 26 C 3.702430 4.172092 4.422311 11.350027 4.319148 27 C 4.082599 4.502909 5.190491 11.583470 4.515781 28 C 5.068623 4.942460 6.532410 12.913158 5.204901 29 C 5.672113 5.102378 7.190804 13.960967 5.690960 30 C 5.400635 4.801328 6.662745 13.776260 5.528860 31 C 4.468220 4.327038 5.338338 12.531567 4.866902 32 H 2.092486 2.143153 6.809888 10.745559 1.076928 33 H 3.226185 2.143895 6.093693 12.474264 3.137062 34 H 3.386256 5.292500 2.029897 8.173757 4.614637 35 H 5.083475 5.901767 3.315728 10.920562 6.032936 36 H 7.280589 8.951885 3.338923 7.695938 8.525877 37 H 7.417244 9.360904 4.060854 5.622473 8.649406 38 H 8.652850 10.755655 5.819698 3.476959 9.817743 39 H 7.105188 9.360158 4.870873 3.484909 8.220727 40 H 5.548003 7.729051 2.501236 5.639038 6.798117 41 H 3.997239 4.827237 4.948764 10.816025 4.534265 42 H 6.587839 5.791768 8.259894 14.972116 6.464794 43 H 6.157835 5.301311 7.411729 14.657576 6.202072 44 H 3.273977 3.914148 3.771843 10.651550 4.104316 45 H 2.579377 4.189946 2.672844 8.938299 3.785590 46 H 5.611720 7.032360 2.938067 9.551339 6.684064 47 H 6.658605 7.847843 3.447452 10.482908 7.723569 48 H 5.917168 6.798910 4.142301 11.246109 6.789040 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417018 1.547133 0.000000 14 C 4.702706 2.531725 1.561678 0.000000 15 C 5.857272 3.896297 2.547961 1.528992 0.000000 16 C 5.373624 2.892298 2.506850 1.498936 2.477773 17 C 7.071880 4.645287 4.779229 3.903468 4.685992 18 C 6.696429 4.258343 4.247305 3.658528 4.333334 19 C 10.704325 8.841680 8.905073 8.891488 9.204023 20 C 7.523789 5.235944 5.261361 4.916227 5.447512 21 C 8.466711 6.264517 6.496418 6.126553 6.741797 22 C 9.421412 7.344444 7.562105 7.319313 7.844870 23 C 9.536868 7.549607 7.604748 7.516067 7.880197 24 C 8.707957 6.719808 6.581249 6.570238 6.810057 25 C 7.670332 5.523607 5.328736 5.212391 5.507934 26 C 3.259591 2.525763 1.516948 2.515475 3.006576 27 C 3.943403 3.625349 2.523351 3.559707 3.579303 28 C 4.531417 4.763603 3.792511 4.700388 4.584075 29 C 4.582508 5.102001 4.331937 5.070119 5.086051 30 C 3.997533 4.386580 3.831889 4.401465 4.703013 31 C 3.290460 3.087009 2.547868 3.127864 3.706356 32 H 3.117408 4.442466 5.132805 6.640837 7.573811 33 H 1.077581 2.830806 3.658666 4.710735 5.873547 34 H 4.603850 2.599589 1.920298 2.527221 3.068542 35 H 4.668599 2.762345 2.159359 1.090497 2.156213 36 H 7.948836 5.591215 5.831087 4.937208 5.689560 37 H 8.607082 6.406950 6.778234 6.291651 7.028661 38 H 10.224535 8.199174 8.518528 8.249810 8.826467 39 H 9.038724 7.190378 6.928543 7.044317 7.142293 40 H 7.165436 5.052574 4.618488 4.582871 4.722812 41 H 4.418923 3.873269 2.715413 3.788731 3.673379 42 H 5.406025 6.148922 5.411201 6.114235 6.043627 43 H 4.481846 5.046265 4.675635 5.087273 5.452007 44 H 2.665279 1.087374 2.178349 2.673551 4.141056 45 H 3.283888 1.087796 2.157244 2.833800 4.199314 46 H 6.142458 4.161618 2.760316 2.154088 1.087939 47 H 6.760145 4.691454 3.500068 2.167306 1.088796 48 H 5.807268 4.235992 2.801830 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718648 6.598859 5.687407 0.000000 20 C 3.585555 2.530011 1.466032 4.221484 0.000000 21 C 4.709609 3.022231 2.496053 3.710364 1.397614 22 C 5.960957 4.396486 3.763633 2.447628 2.416318 23 C 6.306989 5.195604 4.259284 1.428137 2.793350 24 C 5.522059 4.930388 3.751821 2.449277 2.415919 25 C 4.142006 3.752917 2.477634 3.712920 1.397101 26 C 3.835455 6.193546 5.732098 10.294087 6.750921 27 C 4.835449 7.200584 6.552166 10.588681 7.394049 28 C 6.077624 8.476367 7.895282 11.935708 8.770097 29 C 6.520182 8.906947 8.515510 12.945046 9.535679 30 C 5.821420 8.120827 7.908252 12.713403 9.053197 31 C 4.491694 6.768282 6.556204 11.450798 7.717611 32 H 7.019710 8.422381 7.637360 9.956767 7.914717 33 H 5.498912 7.237790 7.041711 11.446441 8.022536 34 H 2.529512 4.276017 3.264154 7.120497 3.851948 35 H 2.116087 4.252484 4.323021 9.779633 5.689177 36 H 3.481331 1.075997 2.203986 6.591144 2.927956 37 H 4.814717 2.731867 2.718732 4.574229 2.152969 38 H 6.848466 5.060193 4.636395 2.663079 3.397058 39 H 6.161820 5.866960 4.619029 2.666449 3.396343 40 H 3.756414 4.016534 2.671386 4.586374 2.141197 41 H 4.860437 7.124749 6.299121 9.863609 6.960379 42 H 7.577934 9.966653 9.588025 13.970043 10.605072 43 H 6.461997 8.660887 8.591092 13.577676 9.806510 44 H 3.060620 4.679144 4.609149 9.551350 5.750826 45 H 2.612777 3.914325 3.434867 7.858065 4.297258 46 H 2.746473 4.795093 4.156534 8.492938 5.033043 47 H 2.700467 4.527375 4.398585 9.380520 5.562978 48 H 3.426835 5.714427 5.382083 10.167951 6.485994 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417167 1.396740 0.000000 25 C 2.406674 2.780412 2.406077 1.382415 0.000000 26 C 8.006728 9.053896 9.029224 7.937268 6.724691 27 C 8.714696 9.636465 9.416513 8.208708 7.112193 28 C 10.091511 11.018842 10.782756 9.556882 8.478998 29 C 10.813088 11.837587 11.731424 10.566273 9.411060 30 C 10.258638 11.376353 11.430820 10.364255 9.128768 31 C 8.899568 10.035896 10.144059 9.126361 7.864622 32 H 8.766186 9.322818 9.097498 8.272166 7.647468 33 H 8.957924 10.007997 10.220262 9.410133 8.289076 34 H 5.171735 6.047482 5.879181 4.757100 3.587608 35 H 6.790281 8.055149 8.380816 7.520624 6.149021 36 H 2.920029 4.238653 5.259857 5.269699 4.275334 37 H 1.081307 2.128753 3.380931 3.860037 3.390233 38 H 2.142267 1.080353 2.148094 3.394236 3.860717 39 H 3.859347 3.394564 2.147285 1.080394 2.142607 40 H 3.382828 3.860288 3.387272 2.139820 1.079924 41 H 8.304930 9.114500 8.760823 7.496299 6.497330 42 H 11.888739 12.904884 12.773577 11.589024 10.452526 43 H 10.959318 12.127340 12.268079 11.252493 9.987173 44 H 6.678167 7.855438 8.218851 7.485655 6.241828 45 H 5.251093 6.310084 6.565263 5.828828 4.665972 46 H 6.391665 7.365581 7.231873 6.067324 4.845228 47 H 6.770565 7.910608 8.043833 7.063470 5.760886 48 H 7.795450 8.883849 8.868082 7.746072 6.474122 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382614 0.000000 30 C 2.436440 2.783112 2.378410 1.387518 0.000000 31 C 1.389479 2.373342 2.712960 2.384856 1.379956 32 H 5.219447 5.217244 5.837772 6.421992 6.417129 33 H 3.299333 4.156604 4.572513 4.310177 3.475495 34 H 3.183459 3.589351 4.971575 5.853321 5.616077 35 H 2.703269 3.936452 4.873795 4.939443 4.025439 36 H 7.237568 8.269559 9.538224 9.933401 9.099115 37 H 8.289516 9.135565 10.493402 11.097900 10.419975 38 H 10.022322 10.652032 12.034720 12.820202 12.310185 39 H 8.176294 8.266903 9.568580 10.673184 10.610427 40 H 5.921105 6.188395 7.535805 8.523235 8.337644 41 H 2.139502 1.078135 2.143343 3.396533 3.861145 42 H 3.894345 3.393714 2.137987 1.079633 2.159456 43 H 3.399035 3.862466 3.373384 2.160342 1.079989 44 H 2.875978 4.168972 5.145556 5.204554 4.236071 45 H 3.446103 4.434940 5.672224 6.126193 5.453389 46 H 3.356488 3.618689 4.725476 5.487687 5.321963 47 H 3.999979 4.622971 5.535503 5.919136 5.450318 48 H 2.664988 3.048443 3.806717 4.220476 3.951936 31 32 33 34 35 31 C 0.000000 32 H 5.842069 0.000000 33 H 2.878341 4.148060 0.000000 34 H 4.418748 5.252833 5.157683 0.000000 35 H 2.790452 7.032592 4.431231 3.528512 0.000000 36 H 7.750765 9.266283 8.091012 5.310241 5.194022 37 H 9.043813 9.166830 9.002349 5.702553 6.803463 38 H 10.955919 10.101515 10.795819 7.067893 8.924642 39 H 9.443340 8.329796 9.800585 5.026529 8.055884 40 H 7.130443 7.186720 7.784800 2.795188 5.600117 41 H 3.357011 5.088646 4.841871 3.145994 4.416497 42 H 3.376704 7.120496 5.082373 6.901671 5.937988 43 H 2.127785 7.110653 3.742440 6.533515 4.513869 44 H 2.948578 5.147008 2.581335 3.520646 2.464784 45 H 4.132130 4.646087 3.732577 2.361654 3.245258 46 H 4.347507 7.416432 6.336806 2.607490 3.053049 47 H 4.501465 8.586366 6.694001 3.903151 2.518047 48 H 3.199104 7.636142 5.733028 3.698576 2.478220 36 37 38 39 40 36 H 0.000000 37 H 2.297288 0.000000 38 H 4.700331 2.456137 0.000000 39 H 6.281179 4.940366 4.283843 0.000000 40 H 4.740907 4.280257 4.940612 2.472530 0.000000 41 H 8.198201 8.838694 10.154460 7.450088 5.522662 42 H 10.988241 12.176661 13.892003 11.657927 9.545065 43 H 9.585832 11.034363 13.026428 11.553245 9.242454 44 H 5.546307 6.652862 8.645595 8.045857 5.849835 45 H 4.817904 5.401898 7.141825 6.379253 4.346181 46 H 5.810477 6.835987 8.392440 6.285531 3.953853 47 H 5.427367 6.972954 8.846517 7.466313 5.083401 48 H 6.717044 8.086095 9.876425 7.999684 5.623507 41 42 43 44 45 41 H 0.000000 42 H 4.275472 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625733 6.213778 4.689125 0.000000 45 H 4.473068 7.183196 6.118076 1.769820 0.000000 46 H 3.387649 6.440868 6.184000 4.647817 4.310873 47 H 4.739953 6.824282 6.074688 4.784560 4.893257 48 H 3.332818 5.111122 4.706336 4.428248 4.766189 46 47 48 46 H 0.000000 47 H 1.771218 0.000000 48 H 1.766834 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704337 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3112081425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2714055660 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000574 0.000132 -0.000089 Rot= 1.000000 -0.000005 -0.000004 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000635 -0.000001650 -0.000001642 2 9 0.000000478 -0.000000545 -0.000001354 3 9 0.000002145 0.000001821 0.000001158 4 8 -0.000000075 0.000000688 -0.000000773 5 7 -0.000003326 -0.000000610 0.000000405 6 7 -0.000000843 0.000000845 0.000001814 7 7 -0.000001327 0.000000710 0.000001732 8 7 0.000000282 -0.000000316 -0.000000287 9 7 -0.000000382 -0.000000088 0.000001769 10 6 -0.000000649 0.000002568 0.000000834 11 6 -0.000000127 0.000001132 0.000001587 12 6 -0.000000310 -0.000001235 -0.000000150 13 6 0.000001219 0.000001627 0.000000371 14 6 0.000000496 -0.000001294 -0.000000919 15 6 0.000001613 -0.000000724 -0.000001058 16 6 0.000000192 -0.000000411 -0.000001339 17 6 -0.000000576 -0.000001795 -0.000000975 18 6 -0.000000798 -0.000000772 -0.000001580 19 6 -0.000002251 0.000001116 -0.000000168 20 6 -0.000000095 -0.000001361 0.000000684 21 6 -0.000001042 -0.000000996 -0.000001548 22 6 -0.000002485 -0.000000199 -0.000000279 23 6 -0.000000240 -0.000000592 0.000000133 24 6 -0.000000985 0.000000729 -0.000000560 25 6 -0.000000528 0.000000226 0.000000817 26 6 0.000000981 -0.000000318 0.000000057 27 6 0.000000883 0.000001324 0.000000710 28 6 0.000001645 0.000001742 0.000000111 29 6 0.000001922 0.000000461 0.000000613 30 6 0.000001572 0.000000159 -0.000000561 31 6 0.000000238 0.000000039 0.000000734 32 1 -0.000001540 0.000001643 0.000002403 33 1 -0.000000993 -0.000000207 0.000000521 34 1 0.000000400 0.000000138 0.000001295 35 1 0.000000176 -0.000000805 -0.000001256 36 1 -0.000001036 -0.000001828 -0.000001962 37 1 -0.000001365 -0.000001451 -0.000000879 38 1 -0.000001835 -0.000000888 0.000000158 39 1 0.000000626 0.000000413 0.000000762 40 1 0.000000509 0.000000268 0.000000289 41 1 0.000001750 0.000000786 0.000001079 42 1 0.000001946 0.000000962 0.000000486 43 1 0.000000809 0.000000105 -0.000000473 44 1 -0.000001035 -0.000000445 -0.000000422 45 1 -0.000001083 -0.000000041 0.000000863 46 1 0.000002008 -0.000000115 -0.000000525 47 1 0.000001684 -0.000000818 -0.000001444 48 1 0.000001984 -0.000000000 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001320 RMS 0.000000287 Search for a local minimum. Step number 256 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= -1.50D-07 DEPred=-1.51D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.92D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00002 0.00184 0.00285 0.00357 0.00390 Eigenvalues --- 0.00647 0.00712 0.00779 0.01043 0.01313 Eigenvalues --- 0.01347 0.01603 0.01657 0.01847 0.01859 Eigenvalues --- 0.01966 0.02058 0.02079 0.02134 0.02174 Eigenvalues --- 0.02186 0.02201 0.02240 0.02252 0.02301 Eigenvalues --- 0.02342 0.02394 0.02475 0.02502 0.02805 Eigenvalues --- 0.02945 0.03101 0.03662 0.04061 0.04402 Eigenvalues --- 0.04576 0.04716 0.04925 0.05172 0.05375 Eigenvalues --- 0.05462 0.05601 0.05832 0.06301 0.06911 Eigenvalues --- 0.07734 0.08102 0.08824 0.08867 0.10305 Eigenvalues --- 0.11749 0.12178 0.12886 0.13212 0.13755 Eigenvalues --- 0.13938 0.14054 0.14577 0.14698 0.15082 Eigenvalues --- 0.15191 0.15379 0.15824 0.16228 0.16368 Eigenvalues --- 0.16718 0.17463 0.18307 0.19116 0.19300 Eigenvalues --- 0.19778 0.21085 0.21500 0.21692 0.21981 Eigenvalues --- 0.22344 0.22515 0.22743 0.23309 0.23477 Eigenvalues --- 0.24245 0.24602 0.25349 0.25506 0.26669 Eigenvalues --- 0.27431 0.28517 0.29282 0.29725 0.30243 Eigenvalues --- 0.32428 0.33438 0.33604 0.34376 0.35638 Eigenvalues --- 0.35743 0.36349 0.37936 0.38815 0.39987 Eigenvalues --- 0.41120 0.41526 0.42024 0.42387 0.42943 Eigenvalues --- 0.43879 0.44653 0.44773 0.45575 0.46481 Eigenvalues --- 0.46931 0.47323 0.47703 0.48132 0.48416 Eigenvalues --- 0.48729 0.48909 0.49556 0.49820 0.50472 Eigenvalues --- 0.50732 0.52299 0.53363 0.53783 0.54491 Eigenvalues --- 0.55709 0.57290 0.57634 0.59268 0.59859 Eigenvalues --- 0.61262 0.63086 0.63448 0.63882 0.66847 Eigenvalues --- 0.69947 0.74023 1.33117 Eigenvalue 1 is 1.61D-05 Eigenvector: D63 D65 D67 D64 D7 1 -0.25606 -0.23873 -0.22473 -0.21610 0.20595 D66 D73 D68 D16 D6 1 -0.19877 0.18936 -0.18477 -0.16983 0.16762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.68261302D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88219 0.11781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00143872 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000112 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 3.27788 0.00000 -0.00001 -0.00031 -0.00033 3.27755 R2 3.23835 0.00000 0.00001 -0.00009 -0.00009 3.23826 R3 2.56660 -0.00000 -0.00000 -0.00026 -0.00026 2.56634 R4 2.53122 -0.00000 0.00001 -0.00003 -0.00003 2.53119 R5 2.64683 -0.00000 0.00001 -0.00002 -0.00000 2.64682 R6 1.83137 0.00000 -0.00000 -0.00011 -0.00011 1.83125 R7 2.54717 0.00000 -0.00001 0.00010 0.00009 2.54726 R8 2.54392 0.00000 -0.00000 0.00010 0.00009 2.54401 R9 2.71738 0.00000 -0.00000 0.00048 0.00048 2.71786 R10 2.49112 0.00000 0.00001 -0.00002 -0.00001 2.49111 R11 2.56333 -0.00000 0.00000 0.00015 0.00016 2.56349 R12 2.48332 0.00000 0.00000 -0.00025 -0.00024 2.48307 R13 2.45687 0.00000 -0.00001 0.00013 0.00012 2.45699 R14 2.60013 -0.00000 -0.00001 -0.00025 -0.00026 2.59987 R15 2.18950 0.00000 0.00000 0.00006 0.00006 2.18956 R16 2.03510 -0.00000 0.00000 0.00012 0.00012 2.03522 R17 2.03633 -0.00000 -0.00000 -0.00008 -0.00008 2.03625 R18 2.92366 -0.00000 0.00000 -0.00013 -0.00012 2.92353 R19 2.05484 0.00000 -0.00000 0.00010 0.00010 2.05493 R20 2.05564 0.00000 0.00001 0.00020 0.00021 2.05585 R21 2.95114 0.00000 0.00001 0.00007 0.00008 2.95122 R22 2.86662 -0.00000 -0.00000 -0.00005 -0.00006 2.86656 R23 2.88938 0.00000 0.00000 -0.00008 -0.00008 2.88930 R24 2.83258 -0.00000 0.00000 -0.00006 -0.00006 2.83252 R25 2.06074 0.00000 0.00001 0.00004 0.00004 2.06078 R26 2.05591 0.00000 -0.00000 -0.00002 -0.00002 2.05588 R27 2.05753 0.00000 -0.00001 0.00008 0.00007 2.05759 R28 2.05704 0.00000 0.00000 0.00011 0.00011 2.05715 R29 2.58322 -0.00000 -0.00001 0.00005 0.00005 2.58327 R30 2.03334 -0.00000 -0.00000 0.00004 0.00003 2.03337 R31 2.77040 0.00000 0.00001 -0.00001 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00020 -0.00019 2.69859 R33 2.64111 -0.00000 0.00002 -0.00017 -0.00015 2.64095 R34 2.64014 -0.00000 -0.00000 -0.00006 -0.00006 2.64008 R35 2.61006 -0.00000 -0.00000 0.00012 0.00012 2.61018 R36 2.04337 -0.00000 0.00000 0.00000 0.00001 2.04338 R37 2.64153 0.00000 0.00000 -0.00001 -0.00001 2.64152 R38 2.04157 0.00000 0.00000 0.00006 0.00006 2.04163 R39 2.63946 0.00000 -0.00001 0.00005 0.00004 2.63949 R40 2.61239 -0.00000 -0.00002 0.00012 0.00010 2.61249 R41 2.04165 0.00000 -0.00001 -0.00000 -0.00001 2.04164 R42 2.04076 -0.00000 -0.00001 -0.00005 -0.00005 2.04071 R43 2.62798 -0.00000 -0.00000 -0.00006 -0.00007 2.62792 R44 2.62573 0.00000 -0.00001 0.00003 0.00002 2.62575 R45 2.61304 0.00000 -0.00001 -0.00011 -0.00012 2.61292 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00001 0.00012 0.00011 2.61287 R48 2.62203 -0.00000 -0.00001 0.00015 0.00013 2.62216 R49 2.04021 -0.00000 -0.00001 0.00013 0.00013 2.04034 R50 2.60774 0.00000 -0.00001 0.00010 0.00009 2.60782 R51 2.04088 0.00000 -0.00000 0.00015 0.00015 2.04103 A1 1.56068 -0.00000 -0.00001 0.00008 0.00007 1.56075 A2 1.86474 0.00000 -0.00002 0.00035 0.00033 1.86507 A3 1.91597 -0.00000 0.00001 -0.00020 -0.00020 1.91577 A4 2.11967 0.00000 -0.00001 0.00002 0.00001 2.11968 A5 2.24492 0.00000 0.00000 0.00015 0.00016 2.24507 A6 1.78092 0.00000 -0.00000 0.00009 0.00008 1.78100 A7 1.78368 0.00000 -0.00001 -0.00004 -0.00005 1.78363 A8 1.95957 -0.00000 0.00001 0.00011 0.00012 1.95968 A9 2.01601 -0.00000 0.00000 -0.00005 -0.00004 2.01597 A10 2.11951 0.00000 0.00000 0.00009 0.00009 2.11960 A11 2.14763 0.00000 -0.00000 -0.00004 -0.00005 2.14758 A12 1.92816 0.00000 0.00000 0.00021 0.00021 1.92837 A13 2.13674 -0.00000 0.00001 -0.00031 -0.00031 2.13643 A14 2.21824 -0.00000 -0.00001 0.00011 0.00010 2.21834 A15 1.97405 -0.00000 -0.00002 -0.00016 -0.00018 1.97387 A16 1.88672 0.00000 0.00001 0.00015 0.00016 1.88687 A17 1.87851 0.00000 0.00001 -0.00032 -0.00031 1.87820 A18 1.92570 -0.00000 -0.00001 0.00007 0.00005 1.92575 A19 1.89643 0.00000 0.00001 0.00040 0.00041 1.89683 A20 1.90079 -0.00000 0.00001 -0.00015 -0.00014 1.90065 A21 1.92038 -0.00000 0.00001 -0.00004 -0.00003 1.92035 A22 1.92719 -0.00000 -0.00000 0.00010 0.00010 1.92730 A23 1.86251 0.00000 -0.00002 0.00010 0.00009 1.86260 A24 1.90327 0.00000 0.00000 0.00003 0.00003 1.90331 A25 1.93791 0.00000 -0.00002 -0.00024 -0.00026 1.93765 A26 1.91250 -0.00000 0.00002 0.00005 0.00007 1.91257 A27 1.93822 -0.00000 0.00001 -0.00036 -0.00035 1.93787 A28 1.91927 -0.00000 0.00001 0.00041 0.00042 1.91969 A29 1.87949 0.00000 -0.00002 -0.00015 -0.00017 1.87932 A30 1.91685 0.00000 -0.00001 0.00010 0.00009 1.91694 A31 1.91403 -0.00000 0.00000 -0.00023 -0.00022 1.91381 A32 1.89514 0.00000 0.00001 0.00023 0.00023 1.89537 A33 1.91373 -0.00000 0.00002 -0.00003 -0.00001 1.91372 A34 1.93112 -0.00000 -0.00000 0.00017 0.00017 1.93129 A35 1.92708 -0.00000 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3.13869 D97 0.00007 -0.00000 -0.00002 0.00002 -0.00000 0.00007 D98 -3.13378 -0.00000 -0.00001 -0.00041 -0.00042 -3.13420 D99 3.13925 0.00000 -0.00002 0.00002 -0.00000 3.13925 D100 0.00540 -0.00000 -0.00001 -0.00041 -0.00042 0.00498 D101 3.13457 -0.00000 0.00000 -0.00026 -0.00025 3.13431 D102 -0.01707 0.00000 0.00001 0.00024 0.00025 -0.01682 D103 -0.00496 -0.00000 0.00001 -0.00032 -0.00031 -0.00527 D104 3.12660 0.00000 0.00001 0.00018 0.00019 3.12679 D105 0.03258 0.00000 -0.00002 0.00050 0.00048 0.03307 D106 -3.13462 -0.00000 -0.00003 0.00013 0.00009 -3.13453 D107 -3.11112 0.00000 -0.00002 0.00056 0.00054 -3.11058 D108 0.00486 0.00000 -0.00004 0.00019 0.00015 0.00501 D109 -3.13947 0.00000 0.00000 0.00032 0.00032 -3.13915 D110 -0.00047 0.00000 0.00002 0.00029 0.00031 -0.00015 D111 0.01227 -0.00000 -0.00000 -0.00019 -0.00019 0.01208 D112 -3.13191 -0.00000 0.00002 -0.00021 -0.00019 -3.13211 D113 -3.13798 -0.00000 -0.00001 -0.00013 -0.00014 -3.13812 D114 -0.00493 -0.00000 0.00000 0.00021 0.00021 -0.00472 D115 0.00621 0.00000 -0.00003 -0.00011 -0.00014 0.00607 D116 3.13925 0.00000 -0.00002 0.00023 0.00022 3.13947 D117 -0.00627 -0.00000 -0.00000 -0.00003 -0.00003 -0.00630 D118 3.12994 -0.00000 0.00001 0.00004 0.00005 3.12999 D119 -3.13916 -0.00000 -0.00001 -0.00038 -0.00039 -3.13955 D120 -0.00296 -0.00000 0.00000 -0.00031 -0.00031 -0.00327 D121 3.11708 0.00000 0.00002 -0.00038 -0.00036 3.11672 D122 0.00082 0.00000 0.00003 -0.00002 0.00002 0.00084 D123 -0.01925 -0.00000 0.00001 -0.00045 -0.00044 -0.01969 D124 -3.13552 -0.00000 0.00002 -0.00008 -0.00006 -3.13558 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.006001 0.000006 NO RMS Displacement 0.001439 0.000004 NO Predicted change in Energy=-2.608035D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905641 8.061172 6.674348 2 9 0 -1.751960 11.004868 3.037295 3 9 0 2.294966 9.260098 -0.100886 4 8 0 1.182462 8.322606 4.442874 5 7 0 1.089803 11.260654 5.002033 6 7 0 2.346581 11.045291 5.439183 7 7 0 2.231556 12.964808 4.247437 8 7 0 -0.469209 7.320516 6.504674 9 7 0 3.560218 4.033753 12.062323 10 6 0 2.987256 12.093931 4.962062 11 6 0 1.044627 12.402777 4.290795 12 6 0 0.041705 10.302375 5.229386 13 6 0 0.060793 9.131006 4.218967 14 6 0 -1.251219 8.298999 4.378200 15 6 0 -1.236376 7.071244 3.467111 16 6 0 -1.416764 7.871328 5.805227 17 6 0 -2.173372 7.348674 8.050066 18 6 0 -0.872825 7.021195 7.785420 19 6 0 2.812852 4.544245 11.338896 20 6 0 0.073615 6.393186 8.712303 21 6 0 -0.174882 6.353485 10.086992 22 6 0 0.717083 5.747371 10.950047 23 6 0 1.888238 5.171385 10.449476 24 6 0 2.150629 5.214683 9.078267 25 6 0 1.249792 5.820324 8.222164 26 6 0 0.168777 9.642505 2.794977 27 6 0 1.206586 9.217761 1.972537 28 6 0 1.288342 9.685166 0.673804 29 6 0 0.368378 10.571858 0.145388 30 6 0 -0.667542 11.008265 0.958913 31 6 0 -0.745187 10.538551 2.254191 32 1 0 4.038913 12.239884 5.142704 33 1 0 0.134811 12.770168 3.845437 34 1 0 1.065511 7.914646 5.314060 35 1 0 -2.087679 8.945035 4.109489 36 1 0 -2.733459 7.189682 8.954959 37 1 0 -1.064700 6.817346 10.489843 38 1 0 0.521333 5.722616 12.012263 39 1 0 3.057628 4.771347 8.693503 40 1 0 1.445337 5.850070 7.160536 41 1 0 1.945200 8.533241 2.357585 42 1 0 0.470789 10.913286 -0.873774 43 1 0 -1.410216 11.708577 0.606010 44 1 0 -0.910466 10.825594 5.183494 45 1 0 0.174931 9.900358 6.231471 46 1 0 -0.369902 6.455084 3.697667 47 1 0 -2.138659 6.478102 3.607177 48 1 0 -1.178012 7.373895 2.423065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819177 0.000000 3 F 8.624820 5.410177 0.000000 4 O 4.664805 4.216754 4.770986 0.000000 5 N 5.384876 3.464281 5.611989 2.992219 0.000000 6 N 6.165747 4.750657 5.820819 3.124231 1.347951 7 N 7.505087 4.601545 5.712863 4.763280 2.185670 8 N 2.552168 5.219446 7.418629 2.825460 4.495903 9 N 9.330473 12.580414 13.298842 9.061125 10.400901 10 C 7.343112 5.229815 5.843228 4.213043 2.072746 11 C 6.335256 3.368429 5.543162 4.085331 1.346234 12 C 3.974638 2.918217 5.880078 2.416488 1.438228 13 C 3.996644 2.862478 4.865112 1.400638 2.491477 14 C 2.840064 3.061127 5.793216 2.434654 3.826350 15 C 3.748702 3.990485 5.476500 2.892887 5.031725 16 C 1.734406 4.194387 7.112509 2.969113 4.291333 17 C 1.713614 6.218779 9.489868 5.022151 5.936532 18 C 2.539365 6.259970 8.788709 4.134065 5.438030 19 C 8.174836 11.467071 12.384509 8.030523 9.393342 20 C 3.976355 7.536979 9.530261 4.814585 6.204110 21 C 4.692482 8.591902 10.878484 6.129918 7.178896 22 C 6.062954 9.815758 11.702653 7.013681 8.118749 23 C 6.751574 10.110440 11.322241 6.819647 8.209223 24 C 6.280700 9.233080 10.032101 5.664221 7.368500 25 C 4.968376 7.922933 9.066288 4.533098 6.323925 26 C 5.196362 2.367273 3.612884 2.342062 2.887524 27 C 6.352569 3.616692 2.342102 2.627632 3.655803 28 C 7.498891 4.070766 1.339447 4.009198 4.610331 29 C 7.723344 3.611988 2.343738 4.918358 4.958013 30 C 6.808864 2.344280 3.599404 4.772133 4.415742 31 C 5.508426 1.358049 4.052574 3.662865 3.382198 32 H 8.248296 6.284284 6.278193 4.898381 3.110615 33 H 6.278672 2.707265 5.706166 4.608180 2.127994 34 H 4.200226 4.761436 5.713443 0.969058 3.360613 35 H 2.833509 2.346320 6.085564 3.345502 4.031764 36 H 2.447515 7.108989 10.563144 6.080861 6.842205 37 H 4.415221 8.576021 11.376200 6.624303 7.382474 38 H 6.760646 10.659273 12.743152 8.030734 8.951891 39 H 7.103556 9.694411 9.903121 5.847695 7.720776 40 H 4.904728 7.334559 8.067119 3.683507 5.836091 41 H 6.510603 4.498882 2.587418 2.230374 3.894046 42 H 8.746940 4.499496 2.580311 5.956915 5.918526 43 H 7.236337 2.554044 4.497013 5.736576 5.076982 44 H 3.720940 2.312233 6.375754 3.345716 2.055062 45 H 3.615061 3.890451 6.708444 2.589112 2.049125 46 H 4.227306 4.800699 5.422050 2.540237 5.188990 47 H 3.535804 4.578855 6.414535 3.889786 5.936447 48 H 4.640092 3.727017 4.689313 3.248310 5.186614 6 7 8 9 10 6 N 0.000000 7 N 2.262308 0.000000 8 N 4.789353 6.651863 0.000000 9 N 9.721140 11.941588 7.610950 0.000000 10 C 1.318239 1.356539 6.091987 10.756787 0.000000 11 C 2.203781 1.313986 5.746507 11.694674 2.078411 12 C 2.430719 3.584441 3.283120 9.917893 3.457949 13 C 3.221528 4.405798 2.963652 9.987302 4.230284 14 C 4.648868 5.823796 2.467966 10.019381 5.719010 15 C 5.702605 6.882555 3.142844 10.301035 6.730627 16 C 4.936679 6.456043 1.300184 8.868403 6.159278 17 C 6.396223 8.087295 2.300696 7.743447 7.660634 18 C 5.662398 7.581625 1.375794 6.846063 6.971673 19 C 8.791337 11.024181 6.469104 1.158666 9.883936 20 C 6.125502 8.232737 2.455244 5.380145 7.419711 21 C 7.069155 9.143355 3.722201 4.820172 8.319661 22 C 7.816191 9.965440 4.862450 3.501008 9.016012 23 C 7.734073 9.965972 5.073242 2.586696 8.901753 24 C 6.875850 9.132792 4.233374 3.505158 8.060219 25 C 6.020648 8.234437 2.855751 4.824596 7.280466 26 C 3.701684 4.171618 4.422727 11.350933 4.318515 27 C 4.081309 4.501788 5.191156 11.585219 4.514465 28 C 5.067411 4.941311 6.532963 12.915040 5.203616 29 C 5.671128 5.101416 7.191195 13.962378 5.689954 30 C 5.399919 4.800752 6.662904 13.776918 5.528238 31 C 4.467661 4.326749 5.338401 12.531894 4.866509 32 H 2.092591 2.143258 6.810162 10.744806 1.076994 33 H 3.226013 2.143789 6.093857 12.472994 3.136972 34 H 3.384927 5.291643 2.031236 8.174592 4.613397 35 H 5.083486 5.901982 3.315934 10.920943 6.033025 36 H 7.282391 8.953447 3.338839 7.695841 8.527689 37 H 7.417649 9.360781 4.060710 5.622361 8.649685 38 H 8.652617 10.754847 5.819622 3.477008 9.817320 39 H 7.103418 9.358563 4.871120 3.485053 8.218810 40 H 5.546676 7.728116 2.501570 5.639082 6.796808 41 H 3.995967 4.826212 4.949588 10.818301 4.532957 42 H 6.587067 5.791014 8.260332 14.973815 6.464017 43 H 6.157356 5.301001 7.411802 14.657941 6.201729 44 H 3.274446 3.914682 3.771711 10.650559 4.104868 45 H 2.579662 4.190101 2.673040 8.937341 3.785807 46 H 5.610896 7.031809 2.939068 9.553856 6.683248 47 H 6.658292 7.847680 3.448509 10.485302 7.723229 48 H 5.915985 6.797926 4.143040 11.248230 6.787835 11 12 13 14 15 11 C 0.000000 12 C 2.509680 0.000000 13 C 3.417246 1.547067 0.000000 14 C 4.703142 2.531736 1.561719 0.000000 15 C 5.857190 3.896064 2.547657 1.528949 0.000000 16 C 5.374568 2.892873 2.507227 1.498904 2.477794 17 C 7.073301 4.646198 4.779699 3.903342 4.685979 18 C 6.697048 4.258617 4.247651 3.658567 4.333874 19 C 10.703218 8.840895 8.905369 8.891913 9.205811 20 C 7.523814 5.235789 5.261739 4.916477 5.448658 21 C 8.466230 6.263943 6.496452 6.126486 6.742757 22 C 9.420581 7.343716 7.562219 7.319439 7.846208 23 C 9.535936 7.548913 7.605091 7.516552 7.882011 24 C 8.706998 6.719081 6.581626 6.570859 6.812025 25 C 7.669840 5.523131 5.329158 5.212959 5.509660 26 C 3.259400 2.525455 1.516917 2.515550 3.006261 27 C 3.942699 3.624969 2.523255 3.559796 3.579016 28 C 4.530721 4.763232 3.792381 4.700360 4.583596 29 C 4.581918 5.101604 4.331825 5.070077 5.085605 30 C 3.997202 4.386143 3.831778 4.401400 4.702634 31 C 3.290369 3.086546 2.547770 3.127792 3.706031 32 H 3.117376 4.442874 5.132626 6.640823 7.573052 33 H 1.077537 2.830899 3.659030 4.711292 5.873757 34 H 4.603350 2.599346 1.920474 2.528002 3.069402 35 H 4.669068 2.762393 2.159282 1.090520 2.156028 36 H 7.950140 5.591985 5.831484 4.937038 5.689618 37 H 8.606654 6.406401 6.778174 6.291444 7.029417 38 H 10.223476 8.198272 8.518491 8.249764 8.827681 39 H 9.037407 7.189449 6.928862 7.045021 7.144450 40 H 7.164771 5.051984 4.618910 4.583673 4.724853 41 H 4.418330 3.873031 2.715338 3.788779 3.672997 42 H 5.405612 6.148649 5.411157 6.114167 6.043094 43 H 4.481719 5.045897 4.675595 5.087231 5.451695 44 H 2.665859 1.087425 2.178367 2.673630 4.140934 45 H 3.284006 1.087907 2.157568 2.834231 4.199686 46 H 6.142292 4.161398 2.760038 2.154035 1.087927 47 H 6.760357 4.691548 3.499969 2.167417 1.088830 48 H 5.806737 4.235462 2.801311 2.164193 1.088594 16 17 18 19 20 16 C 0.000000 17 C 2.425886 0.000000 18 C 2.222557 1.367006 0.000000 19 C 7.718848 6.598762 5.687414 0.000000 20 C 3.585697 2.529914 1.466033 4.221492 0.000000 21 C 4.709525 3.022157 2.496036 3.710413 1.397533 22 C 5.961012 4.396453 3.763682 2.447644 2.416326 23 C 6.307280 5.195617 4.259397 1.428034 2.793462 24 C 5.522394 4.930324 3.751827 2.449178 2.415944 25 C 4.142308 3.752803 2.477567 3.712890 1.397069 26 C 3.835703 6.193810 5.732427 10.294753 6.751435 27 C 4.835738 7.200970 6.552745 10.590114 7.395018 28 C 6.077756 8.476550 7.895725 11.937227 8.770984 29 C 6.520228 8.906926 8.515743 12.946126 9.536258 30 C 5.821380 8.120627 7.908228 12.713801 9.053359 31 C 4.491654 6.768102 6.556111 11.450904 7.717623 32 H 7.020515 8.424320 7.638313 9.955846 7.915144 33 H 5.499709 7.238730 7.041981 11.445071 8.022221 34 H 2.530773 4.277431 3.265428 7.121197 3.853149 35 H 2.116247 4.252512 4.323136 9.779902 5.689378 36 H 3.481255 1.076015 2.204126 6.591135 2.927960 37 H 4.814608 2.732028 2.718874 4.574198 2.152980 38 H 6.848392 5.060090 4.636398 2.663276 3.397036 39 H 6.162159 5.866855 4.618970 2.666382 3.396329 40 H 3.756856 4.016483 2.671308 4.586280 2.141162 41 H 4.860779 7.125320 6.299916 9.865539 6.961689 42 H 7.577956 9.966592 9.588290 13.971372 10.605749 43 H 6.461918 8.660550 8.590941 13.577805 9.806483 44 H 3.061141 4.679866 4.609218 9.550257 5.750404 45 H 2.613836 3.915726 3.435423 7.856994 4.297098 46 H 2.746539 4.795246 4.157299 8.495269 5.034591 47 H 2.700674 4.527512 4.399433 9.382790 5.564502 48 H 3.426874 5.714413 5.382601 10.169855 6.487132 21 22 23 24 25 21 C 0.000000 22 C 1.381246 0.000000 23 C 2.405249 1.397832 0.000000 24 C 2.778920 2.417100 1.396761 0.000000 25 C 2.406563 2.780369 2.406171 1.382469 0.000000 26 C 8.006825 9.054164 9.029885 7.938077 6.725475 27 C 8.715327 9.637371 9.417872 8.210191 7.113528 28 C 10.092039 11.019698 10.784149 9.558439 8.480344 29 C 10.813200 11.837987 11.732405 10.567500 9.412134 30 C 10.258242 11.376157 11.431184 10.364920 9.129387 31 C 8.899034 10.035515 10.144166 9.126737 7.865005 32 H 8.766513 9.322688 9.096753 8.270895 7.646765 33 H 8.956939 10.006708 10.219068 9.409112 8.288502 34 H 5.172686 6.048375 5.880040 4.757786 3.588483 35 H 6.790101 8.055122 8.381157 7.521139 6.149522 36 H 2.920110 4.238736 5.259961 5.269738 4.275327 37 H 1.081310 2.128705 3.380926 3.859976 3.390177 38 H 2.142283 1.080386 2.148159 3.394251 3.860706 39 H 3.859287 3.394520 2.147311 1.080388 2.142611 40 H 3.382703 3.860220 3.387315 2.139823 1.079896 41 H 8.306012 9.115907 8.762650 7.498173 6.498985 42 H 11.888947 12.905428 12.774764 11.590472 10.453764 43 H 10.958653 12.126849 12.268191 11.252973 9.987640 44 H 6.677211 7.854324 8.217871 7.484776 6.241231 45 H 5.250498 6.309215 6.564311 5.827793 4.665283 46 H 6.393108 7.367456 7.234225 6.069804 4.847411 47 H 6.771998 7.912458 8.046147 7.065907 5.763018 48 H 7.796364 8.885179 8.869962 7.748145 6.475907 26 27 28 29 30 26 C 0.000000 27 C 1.390634 0.000000 28 C 2.398879 1.382700 0.000000 29 C 2.814935 2.423766 1.382671 0.000000 30 C 2.436362 2.783108 2.378520 1.387589 0.000000 31 C 1.389489 2.373443 2.713140 2.384991 1.380001 32 H 5.218826 5.215866 5.836376 6.420926 6.416518 33 H 3.299530 4.156447 4.572431 4.310160 3.475643 34 H 3.183615 3.589399 4.971556 5.853369 5.616160 35 H 2.702961 3.936131 4.873319 4.938913 4.024902 36 H 7.237727 8.269902 9.538336 9.933229 9.098700 37 H 8.289388 9.135931 10.493609 11.097649 10.419221 38 H 10.022384 10.652780 12.035396 12.820346 12.309673 39 H 8.177178 8.268515 9.570348 10.674655 10.611310 40 H 5.922016 6.189804 7.537261 8.524519 8.338546 41 H 2.139499 1.078137 2.143248 3.396489 3.861145 42 H 3.894333 3.393772 2.138145 1.079700 2.159527 43 H 3.399036 3.862540 3.373574 2.160486 1.080066 44 H 2.875670 4.168606 5.145156 5.204068 4.235500 45 H 3.446159 4.434948 5.672182 6.126070 5.453172 46 H 3.356289 3.618532 4.725141 5.487401 5.321731 47 H 3.999673 4.622602 5.534824 5.918450 5.449758 48 H 2.664348 3.047807 3.805889 4.219727 3.951324 31 32 33 34 35 31 C 0.000000 32 H 5.841716 0.000000 33 H 2.878641 4.148026 0.000000 34 H 4.418858 5.251492 5.157437 0.000000 35 H 2.789930 7.032687 4.431798 3.529206 0.000000 36 H 7.750384 9.268379 8.091726 5.311675 5.193927 37 H 9.042977 9.167479 9.001281 5.703560 6.803122 38 H 10.955240 10.101435 10.794186 7.068738 8.924392 39 H 9.443876 8.327673 9.799375 5.026877 8.056490 40 H 7.131092 7.185263 7.784287 2.795749 5.600883 41 H 3.357103 5.087212 4.841773 3.145991 4.416203 42 H 3.376860 7.119647 5.082503 6.901798 5.937396 43 H 2.127844 7.110336 3.742722 6.533672 4.513367 44 H 2.947970 5.147642 2.581544 3.520675 2.464918 45 H 4.131908 4.646412 3.732369 2.361743 3.245744 46 H 4.347317 7.415503 6.336944 2.608343 3.052902 47 H 4.501065 8.585940 6.694441 3.904333 2.518070 48 H 3.198578 7.634827 5.732923 3.699143 2.477902 36 37 38 39 40 36 H 0.000000 37 H 2.297665 0.000000 38 H 4.700326 2.455951 0.000000 39 H 6.281194 4.940297 4.283909 0.000000 40 H 4.740975 4.280209 4.940575 2.472471 0.000000 41 H 8.198802 8.839538 10.155778 7.452060 5.524275 42 H 10.988013 12.176463 13.892284 11.659671 9.546519 43 H 9.585214 11.033298 13.025560 11.553974 9.243273 44 H 5.546811 6.651856 8.644219 8.044864 5.849303 45 H 4.819117 5.401424 7.140804 6.377954 4.345334 46 H 5.810779 6.837224 8.394243 6.288188 3.956336 47 H 5.427606 6.974208 8.848265 7.468944 5.085845 48 H 6.717067 8.086749 9.877612 8.002018 5.625623 41 42 43 44 45 41 H 0.000000 42 H 4.275532 0.000000 43 H 4.940606 2.521989 0.000000 44 H 4.625524 6.213376 4.688578 0.000000 45 H 4.473238 7.183179 6.117855 1.769860 0.000000 46 H 3.387367 6.440528 6.183832 4.647714 4.311255 47 H 4.739513 6.823415 6.074167 4.784760 4.894023 48 H 3.332090 5.110281 4.705855 4.427841 4.766280 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766881 1.768449 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395492 0.0704354 0.0655633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.2866366200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2468345262 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.001844 -0.000495 0.000084 Rot= 1.000000 0.000005 0.000025 -0.000045 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. SCF Done: E(RPW6B95D3) = -1797.53872128 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000055462 0.000062719 0.000043789 2 9 -0.000077939 0.000004278 0.000039606 3 9 0.000011812 0.000000341 0.000001565 4 8 0.000016125 -0.000006264 -0.000060260 5 7 -0.000017738 -0.000030004 -0.000018480 6 7 -0.000016428 0.000004597 0.000039510 7 7 0.000109295 0.000002970 0.000052441 8 7 0.000077003 0.000047750 -0.000133964 9 7 -0.000039382 0.000033083 -0.000054559 10 6 0.000003930 0.000007308 -0.000034946 11 6 -0.000156022 -0.000074116 0.000031566 12 6 0.000108329 0.000108103 0.000094266 13 6 -0.000008548 0.000008760 0.000111208 14 6 0.000030596 -0.000000734 -0.000096582 15 6 -0.000028615 -0.000045750 -0.000052000 16 6 0.000078122 -0.000033333 0.000020793 17 6 -0.000034890 -0.000017703 0.000017741 18 6 -0.000087895 0.000025467 0.000074942 19 6 0.000072170 -0.000047023 0.000119268 20 6 0.000036522 0.000050129 -0.000062764 21 6 0.000011633 -0.000031183 0.000100970 22 6 -0.000034615 0.000024976 0.000004509 23 6 -0.000048783 0.000019864 -0.000086500 24 6 -0.000038631 0.000017024 -0.000033478 25 6 0.000067285 -0.000023348 0.000047501 26 6 -0.000026617 -0.000012853 0.000036173 27 6 0.000000389 -0.000052345 0.000003431 28 6 -0.000039043 0.000074302 -0.000063812 29 6 -0.000042924 -0.000002435 0.000006356 30 6 0.000004161 0.000001743 -0.000025835 31 6 0.000121085 0.000002164 -0.000108664 32 1 -0.000049160 -0.000014563 -0.000005949 33 1 -0.000023111 0.000020595 -0.000036527 34 1 -0.000044659 -0.000000246 0.000032329 35 1 -0.000001696 -0.000007928 0.000039882 36 1 0.000011800 -0.000031629 -0.000012691 37 1 -0.000013179 -0.000011988 -0.000017009 38 1 0.000006996 -0.000008140 -0.000021518 39 1 0.000004423 -0.000004957 0.000002059 40 1 -0.000008399 -0.000017630 -0.000023199 41 1 0.000002381 0.000008312 0.000011377 42 1 0.000010481 -0.000009879 0.000049389 43 1 0.000043637 -0.000030871 0.000011256 44 1 0.000051606 0.000005177 -0.000006054 45 1 -0.000018397 -0.000013053 -0.000076900 46 1 0.000009298 -0.000006084 -0.000003164 47 1 0.000016759 0.000015495 0.000008467 48 1 0.000006293 -0.000011097 0.000034465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156022 RMS 0.000047522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164645 RMS 0.000028458 Search for a local minimum. Step number 257 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 DE= 5.19D-07 DEPred=-2.61D-09 R=-1.99D+02 Trust test=-1.99D+02 RLast= 5.33D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00177 0.00239 0.00273 0.00365 0.00475 Eigenvalues --- 0.00650 0.00755 0.00959 0.01126 0.01295 Eigenvalues --- 0.01412 0.01630 0.01778 0.01843 0.01910 Eigenvalues --- 0.01965 0.02077 0.02108 0.02165 0.02171 Eigenvalues --- 0.02188 0.02224 0.02244 0.02275 0.02321 Eigenvalues --- 0.02341 0.02383 0.02471 0.02496 0.02819 Eigenvalues --- 0.03029 0.03609 0.03878 0.04171 0.04470 Eigenvalues --- 0.04545 0.04688 0.04990 0.05171 0.05452 Eigenvalues --- 0.05482 0.05570 0.05745 0.06351 0.06521 Eigenvalues --- 0.07935 0.08228 0.08776 0.08879 0.10917 Eigenvalues --- 0.11622 0.11994 0.12885 0.13375 0.13846 Eigenvalues --- 0.13970 0.14378 0.14634 0.14845 0.15114 Eigenvalues --- 0.15230 0.15317 0.15721 0.16258 0.16489 Eigenvalues --- 0.16784 0.17086 0.18334 0.19222 0.19530 Eigenvalues --- 0.19942 0.20668 0.21147 0.21863 0.22022 Eigenvalues --- 0.22319 0.22450 0.22791 0.23402 0.23538 Eigenvalues --- 0.23746 0.24389 0.24634 0.25544 0.26962 Eigenvalues --- 0.28061 0.28815 0.29377 0.29705 0.30540 Eigenvalues --- 0.31873 0.32787 0.33452 0.34398 0.35289 Eigenvalues --- 0.35745 0.36498 0.37676 0.38970 0.39505 Eigenvalues --- 0.40052 0.41304 0.41547 0.42266 0.43153 Eigenvalues --- 0.43331 0.44072 0.44754 0.45482 0.46247 Eigenvalues --- 0.46993 0.47229 0.47476 0.48034 0.48280 Eigenvalues --- 0.48721 0.48760 0.49516 0.49867 0.50416 Eigenvalues --- 0.50599 0.52277 0.53297 0.53509 0.54676 Eigenvalues --- 0.55520 0.57316 0.57667 0.59266 0.60010 Eigenvalues --- 0.61145 0.63199 0.63461 0.63903 0.66686 Eigenvalues --- 0.69977 0.73999 1.33172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.03769361D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25120 0.74880 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00139726 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000104 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 3.27755 0.00009 0.00025 0.00008 0.00033 3.27788 R2 3.23826 0.00001 0.00007 0.00002 0.00009 3.23835 R3 2.56634 0.00008 0.00020 0.00006 0.00026 2.56660 R4 2.53119 0.00001 0.00002 0.00001 0.00003 2.53121 R5 2.64682 -0.00002 0.00000 0.00000 0.00000 2.64683 R6 1.83125 0.00003 0.00008 0.00003 0.00011 1.83137 R7 2.54726 -0.00003 -0.00007 -0.00002 -0.00009 2.54717 R8 2.54401 -0.00004 -0.00007 -0.00002 -0.00009 2.54392 R9 2.71786 -0.00016 -0.00036 -0.00012 -0.00048 2.71738 R10 2.49111 -0.00002 0.00001 0.00000 0.00001 2.49112 R11 2.56349 -0.00003 -0.00012 -0.00004 -0.00016 2.56333 R12 2.48307 0.00009 0.00018 0.00006 0.00024 2.48332 R13 2.45699 -0.00006 -0.00009 -0.00003 -0.00012 2.45687 R14 2.59987 0.00007 0.00019 0.00006 0.00026 2.60013 R15 2.18956 -0.00007 -0.00005 -0.00001 -0.00006 2.18950 R16 2.03522 -0.00005 -0.00009 -0.00003 -0.00012 2.03510 R17 2.03625 0.00004 0.00006 0.00002 0.00008 2.03633 R18 2.92353 0.00003 0.00009 0.00003 0.00012 2.92365 R19 2.05493 -0.00004 -0.00007 -0.00002 -0.00010 2.05484 R20 2.05585 -0.00007 -0.00016 -0.00005 -0.00021 2.05564 R21 2.95122 -0.00005 -0.00006 -0.00002 -0.00008 2.95115 R22 2.86656 0.00003 0.00004 0.00001 0.00006 2.86661 R23 2.88930 0.00004 0.00006 0.00002 0.00008 2.88938 R24 2.83252 -0.00003 0.00005 0.00001 0.00006 2.83258 R25 2.06078 -0.00001 -0.00003 -0.00001 -0.00004 2.06074 R26 2.05588 0.00001 0.00002 0.00001 0.00002 2.05591 R27 2.05759 -0.00002 -0.00005 -0.00002 -0.00006 2.05753 R28 2.05715 -0.00004 -0.00008 -0.00003 -0.00011 2.05704 R29 2.58327 0.00001 -0.00004 -0.00001 -0.00005 2.58322 R30 2.03337 -0.00001 -0.00002 -0.00001 -0.00003 2.03334 R31 2.77040 -0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69859 0.00007 0.00015 0.00005 0.00019 2.69879 R33 2.64095 0.00005 0.00012 0.00004 0.00015 2.64111 R34 2.64008 0.00003 0.00005 0.00001 0.00006 2.64014 R35 2.61018 -0.00005 -0.00009 -0.00003 -0.00012 2.61006 R36 2.04338 -0.00000 -0.00000 -0.00000 -0.00001 2.04337 R37 2.64152 0.00000 0.00001 0.00000 0.00001 2.64153 R38 2.04163 -0.00002 -0.00005 -0.00001 -0.00006 2.04157 R39 2.63949 -0.00000 -0.00003 -0.00001 -0.00004 2.63946 R40 2.61249 -0.00005 -0.00008 -0.00003 -0.00010 2.61238 R41 2.04164 0.00001 0.00001 0.00000 0.00001 2.04165 R42 2.04071 0.00002 0.00004 0.00001 0.00005 2.04076 R43 2.62792 0.00002 0.00005 0.00002 0.00006 2.62798 R44 2.62575 0.00000 -0.00001 -0.00000 -0.00002 2.62574 R45 2.61292 0.00005 0.00009 0.00003 0.00012 2.61305 R46 2.03738 -0.00000 -0.00000 0.00000 -0.00000 2.03738 R47 2.61287 -0.00005 -0.00008 -0.00003 -0.00011 2.61276 R48 2.62216 -0.00008 -0.00010 -0.00003 -0.00014 2.62203 R49 2.04034 -0.00005 -0.00010 -0.00003 -0.00013 2.04021 R50 2.60782 -0.00002 -0.00006 -0.00002 -0.00009 2.60774 R51 2.04103 -0.00005 -0.00011 -0.00004 -0.00015 2.04088 A1 1.56075 -0.00001 -0.00006 -0.00002 -0.00007 1.56068 A2 1.86507 -0.00008 -0.00024 -0.00008 -0.00033 1.86474 A3 1.91577 0.00006 0.00015 0.00005 0.00019 1.91596 A4 2.11968 -0.00002 -0.00001 -0.00000 -0.00001 2.11967 A5 2.24507 -0.00004 -0.00012 -0.00004 -0.00015 2.24492 A6 1.78100 -0.00002 -0.00006 -0.00002 -0.00008 1.78092 A7 1.78363 0.00001 0.00004 0.00001 0.00005 1.78368 A8 1.95968 -0.00005 -0.00009 -0.00003 -0.00012 1.95957 A9 2.01597 0.00002 0.00003 0.00001 0.00004 2.01601 A10 2.11960 -0.00002 -0.00007 -0.00002 -0.00009 2.11951 A11 2.14758 0.00000 0.00004 0.00001 0.00005 2.14763 A12 1.92837 -0.00007 -0.00016 -0.00005 -0.00020 1.92816 A13 2.13643 0.00005 0.00023 0.00007 0.00030 2.13674 A14 2.21834 0.00001 -0.00007 -0.00002 -0.00010 2.21824 A15 1.97387 0.00004 0.00013 0.00004 0.00018 1.97405 A16 1.88687 -0.00004 -0.00012 -0.00004 -0.00016 1.88671 A17 1.87820 0.00002 0.00023 0.00008 0.00031 1.87851 A18 1.92575 0.00001 -0.00004 -0.00002 -0.00006 1.92570 A19 1.89683 -0.00004 -0.00031 -0.00009 -0.00040 1.89643 A20 1.90065 0.00001 0.00011 0.00003 0.00014 1.90079 A21 1.92035 0.00001 0.00002 0.00001 0.00004 1.92038 A22 1.92730 -0.00002 -0.00008 -0.00003 -0.00011 1.92719 A23 1.86260 -0.00001 -0.00006 -0.00002 -0.00009 1.86251 A24 1.90331 -0.00002 -0.00003 -0.00001 -0.00003 1.90328 A25 1.93765 0.00003 0.00020 0.00007 0.00026 1.93791 A26 1.91257 0.00000 -0.00006 -0.00002 -0.00008 1.91249 A27 1.93787 0.00006 0.00026 0.00009 0.00035 1.93822 A28 1.91969 -0.00009 -0.00032 -0.00010 -0.00042 1.91927 A29 1.87932 0.00001 0.00013 0.00004 0.00017 1.87950 A30 1.91694 0.00002 -0.00007 -0.00002 -0.00009 1.91685 A31 1.91381 -0.00001 0.00017 0.00005 0.00022 1.91403 A32 1.89537 0.00001 -0.00018 -0.00006 -0.00023 1.89514 A33 1.91372 0.00001 0.00001 0.00000 0.00001 1.91373 A34 1.93129 -0.00002 -0.00013 -0.00004 -0.00017 1.93112 A35 1.92706 0.00000 0.00002 0.00000 0.00002 1.92708 A36 1.90097 0.00000 0.00002 0.00001 0.00003 1.90099 A37 1.89443 -0.00000 -0.00001 -0.00000 -0.00002 1.89441 A38 1.89574 0.00001 0.00010 0.00003 0.00013 1.89587 A39 1.98495 0.00004 0.00007 0.00002 0.00009 1.98504 A40 2.14201 0.00003 0.00012 0.00004 0.00015 2.14216 A41 2.15621 -0.00007 -0.00018 -0.00006 -0.00024 2.15597 A42 1.92915 -0.00001 0.00001 0.00000 0.00002 1.92917 A43 2.11081 0.00003 0.00013 0.00004 0.00017 2.11098 A44 2.24289 -0.00001 -0.00014 -0.00005 -0.00019 2.24270 A45 1.99019 0.00004 0.00006 0.00002 0.00009 1.99028 A46 2.08560 -0.00005 -0.00021 -0.00007 -0.00028 2.08533 A47 2.20733 0.00001 0.00014 0.00004 0.00019 2.20752 A48 2.11681 -0.00002 -0.00006 -0.00002 -0.00008 2.11673 A49 2.09133 0.00001 0.00004 0.00002 0.00006 2.09139 A50 2.07504 0.00000 0.00001 0.00001 0.00002 2.07506 A51 2.10862 -0.00001 -0.00003 -0.00001 -0.00004 2.10858 A52 2.09509 -0.00001 -0.00010 -0.00003 -0.00013 2.09496 A53 2.07929 0.00002 0.00013 0.00004 0.00017 2.07946 A54 2.09221 -0.00001 -0.00003 -0.00001 -0.00004 2.09217 A55 2.10294 0.00001 0.00008 0.00003 0.00011 2.10305 A56 2.08799 -0.00001 -0.00005 -0.00002 -0.00007 2.08792 A57 2.09486 -0.00003 -0.00012 -0.00004 -0.00016 2.09470 A58 2.09834 0.00001 0.00003 0.00001 0.00004 2.09839 A59 2.08998 0.00003 0.00009 0.00003 0.00012 2.09010 A60 2.09336 -0.00000 -0.00003 -0.00001 -0.00004 2.09331 A61 2.08818 -0.00000 -0.00002 -0.00001 -0.00002 2.08816 A62 2.10165 0.00001 0.00005 0.00002 0.00007 2.10172 A63 2.10711 -0.00001 -0.00001 -0.00000 -0.00001 2.10710 A64 2.07836 0.00000 -0.00002 -0.00001 -0.00003 2.07833 A65 2.09770 0.00001 0.00003 0.00001 0.00003 2.09773 A66 2.10055 0.00000 0.00004 0.00001 0.00005 2.10060 A67 2.13646 0.00004 0.00009 0.00003 0.00012 2.13658 A68 2.04617 -0.00005 -0.00013 -0.00004 -0.00017 2.04600 A69 2.09022 -0.00001 -0.00002 -0.00001 -0.00003 2.09019 A70 2.08745 -0.00000 -0.00003 -0.00001 -0.00005 2.08740 A71 2.10548 0.00001 0.00005 0.00002 0.00007 2.10555 A72 2.07191 -0.00001 -0.00005 -0.00002 -0.00007 2.07184 A73 2.07431 0.00000 0.00001 0.00000 0.00002 2.07433 A74 2.13696 0.00001 0.00004 0.00001 0.00005 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09488 -0.00001 -0.00006 -0.00002 -0.00009 2.09480 A77 2.12324 0.00001 0.00006 0.00002 0.00008 2.12333 A78 2.07744 0.00001 -0.00004 -0.00001 -0.00005 2.07739 A79 2.12435 -0.00001 -0.00002 -0.00001 -0.00003 2.12432 A80 2.08138 0.00000 0.00006 0.00002 0.00007 2.08146 A81 2.07674 -0.00002 -0.00012 -0.00004 -0.00016 2.07659 A82 2.05564 -0.00001 -0.00002 -0.00001 -0.00003 2.05562 A83 2.15052 0.00003 0.00014 0.00005 0.00019 2.15071 A84 3.14469 -0.00002 -0.00020 -0.00007 -0.00027 3.14442 A85 3.14276 -0.00002 -0.00020 -0.00006 -0.00026 3.14250 D1 -0.00007 -0.00003 -0.00043 -0.00015 -0.00058 -0.00065 D2 3.13585 -0.00003 -0.00029 -0.00011 -0.00040 3.13545 D3 0.00575 0.00003 0.00040 0.00013 0.00053 0.00628 D4 -3.11030 0.00002 0.00064 0.00021 0.00086 -3.10944 D5 1.14763 -0.00002 0.00061 0.00017 0.00078 1.14842 D6 -0.95427 0.00001 0.00068 0.00019 0.00087 -0.95340 D7 -3.03177 0.00002 0.00083 0.00024 0.00107 -3.03070 D8 0.00667 -0.00001 -0.00017 -0.00006 -0.00023 0.00644 D9 3.07624 -0.00001 0.00014 0.00004 0.00017 3.07642 D10 -0.00888 0.00000 0.00011 0.00004 0.00014 -0.00874 D11 -3.14088 -0.00000 -0.00016 -0.00006 -0.00022 -3.14110 D12 -3.07181 -0.00000 -0.00023 -0.00007 -0.00030 -3.07211 D13 0.07937 -0.00001 -0.00050 -0.00017 -0.00066 0.07871 D14 -1.41042 -0.00000 -0.00054 -0.00016 -0.00070 -1.41113 D15 2.73512 -0.00001 -0.00050 -0.00014 -0.00064 2.73448 D16 0.68478 -0.00002 -0.00069 -0.00020 -0.00088 0.68389 D17 1.64438 0.00001 -0.00016 -0.00004 -0.00021 1.64417 D18 -0.49327 -0.00000 -0.00012 -0.00002 -0.00014 -0.49341 D19 -2.54361 -0.00001 -0.00031 -0.00008 -0.00039 -2.54400 D20 -0.00260 0.00002 0.00019 0.00006 0.00025 -0.00234 D21 3.13072 0.00001 0.00012 0.00004 0.00016 3.13088 D22 -0.00248 -0.00001 -0.00013 -0.00004 -0.00017 -0.00265 D23 -3.13565 -0.00000 -0.00006 -0.00002 -0.00007 -3.13572 D24 0.00667 0.00000 0.00001 0.00000 0.00001 0.00668 D25 3.13811 0.00001 0.00029 0.00011 0.00039 3.13850 D26 -0.00567 0.00002 0.00035 0.00012 0.00046 -0.00521 D27 -3.14154 0.00002 0.00020 0.00008 0.00028 -3.14126 D28 0.01037 -0.00000 -0.00003 -0.00001 -0.00004 0.01033 D29 3.14114 -0.00001 -0.00025 -0.00008 -0.00033 3.14081 D30 1.20627 0.00003 0.00020 0.00008 0.00028 1.20655 D31 -2.96059 0.00000 0.00010 0.00005 0.00015 -2.96044 D32 -0.85165 0.00001 0.00014 0.00006 0.00020 -0.85145 D33 -2.96109 0.00001 0.00011 0.00004 0.00015 -2.96093 D34 -0.84477 -0.00002 0.00001 0.00001 0.00002 -0.84474 D35 1.26418 -0.00001 0.00005 0.00002 0.00007 1.26426 D36 -0.87824 0.00000 0.00003 0.00002 0.00005 -0.87819 D37 1.23808 -0.00002 -0.00007 -0.00002 -0.00008 1.23800 D38 -2.93615 -0.00001 -0.00003 -0.00000 -0.00003 -2.93619 D39 -0.96059 0.00001 0.00017 0.00006 0.00024 -0.96035 D40 1.16489 0.00001 0.00004 0.00002 0.00006 1.16495 D41 -3.05582 -0.00002 -0.00027 -0.00008 -0.00035 -3.05618 D42 -3.07267 0.00002 0.00021 0.00007 0.00028 -3.07239 D43 -0.94720 0.00002 0.00008 0.00003 0.00010 -0.94709 D44 1.11528 -0.00001 -0.00023 -0.00008 -0.00031 1.11497 D45 1.08629 -0.00001 0.00001 0.00001 0.00002 1.08632 D46 -3.07142 -0.00001 -0.00012 -0.00004 -0.00015 -3.07157 D47 -1.00894 -0.00004 -0.00043 -0.00014 -0.00057 -1.00951 D48 0.06414 -0.00002 -0.00003 -0.00001 -0.00004 0.06410 D49 -3.07957 -0.00002 -0.00008 -0.00003 -0.00010 -3.07967 D50 2.15681 0.00000 0.00007 0.00003 0.00010 2.15691 D51 -0.98690 -0.00000 0.00003 0.00001 0.00004 -0.98686 D52 -2.02290 0.00000 0.00013 0.00005 0.00018 -2.02273 D53 1.11657 0.00000 0.00009 0.00003 0.00012 1.11669 D54 1.01146 -0.00003 -0.00022 -0.00007 -0.00029 1.01117 D55 3.10873 -0.00004 -0.00027 -0.00009 -0.00036 3.10837 D56 -1.07505 -0.00004 -0.00021 -0.00007 -0.00029 -1.07534 D57 -1.11562 0.00002 0.00006 0.00002 0.00007 -1.11554 D58 0.98165 0.00002 0.00001 -0.00000 0.00000 0.98165 D59 3.08105 0.00002 0.00006 0.00002 0.00007 3.08113 D60 3.08607 0.00001 0.00021 0.00007 0.00028 3.08636 D61 -1.09985 0.00001 0.00016 0.00005 0.00021 -1.09963 D62 0.99956 0.00001 0.00021 0.00007 0.00028 0.99984 D63 2.30407 -0.00002 -0.00102 -0.00028 -0.00130 2.30277 D64 -0.84375 -0.00001 -0.00086 -0.00024 -0.00111 -0.84486 D65 -1.84122 0.00001 -0.00095 -0.00026 -0.00121 -1.84243 D66 1.29413 0.00001 -0.00079 -0.00022 -0.00101 1.29312 D67 0.25153 0.00001 -0.00090 -0.00024 -0.00114 0.25039 D68 -2.89630 0.00001 -0.00074 -0.00020 -0.00094 -2.89723 D69 -0.01022 -0.00002 -0.00030 -0.00010 -0.00040 -0.01062 D70 -3.14010 -0.00001 -0.00006 -0.00002 -0.00008 -3.14018 D71 3.10338 -0.00002 -0.00056 -0.00019 -0.00075 3.10263 D72 -0.02650 -0.00000 -0.00032 -0.00011 -0.00043 -0.02693 D73 2.87915 0.00002 0.00075 0.00023 0.00098 2.88013 D74 -0.26247 0.00000 0.00031 0.00009 0.00040 -0.26207 D75 -0.27474 0.00000 0.00050 0.00015 0.00065 -0.27408 D76 2.86683 -0.00001 0.00006 0.00001 0.00007 2.86690 D77 3.13011 -0.00000 -0.00005 -0.00001 -0.00006 3.13005 D78 -0.03229 0.00000 0.00010 0.00003 0.00013 -0.03216 D79 -0.01146 0.00001 0.00039 0.00013 0.00052 -0.01094 D80 3.10933 0.00001 0.00053 0.00017 0.00071 3.11003 D81 -3.13335 0.00001 0.00011 0.00004 0.00015 -3.13320 D82 0.00100 -0.00000 -0.00019 -0.00006 -0.00026 0.00074 D83 0.00822 -0.00001 -0.00032 -0.00010 -0.00042 0.00780 D84 -3.14062 -0.00002 -0.00063 -0.00020 -0.00083 -3.14145 D85 0.00636 -0.00001 -0.00015 -0.00005 -0.00021 0.00616 D86 3.13800 -0.00000 -0.00005 -0.00002 -0.00006 3.13794 D87 -3.11461 -0.00001 -0.00029 -0.00009 -0.00038 -3.11500 D88 0.01702 -0.00001 -0.00018 -0.00006 -0.00024 0.01678 D89 3.14127 -0.00001 -0.00030 -0.00010 -0.00040 3.14087 D90 0.00210 -0.00000 -0.00016 -0.00005 -0.00022 0.00188 D91 0.00955 -0.00001 -0.00041 -0.00014 -0.00054 0.00900 D92 -3.12962 -0.00001 -0.00027 -0.00009 -0.00036 -3.12998 D93 3.13872 0.00001 0.00038 0.00013 0.00051 3.13923 D94 -0.00048 0.00001 0.00038 0.00013 0.00051 0.00003 D95 -0.00529 0.00001 0.00024 0.00008 0.00032 -0.00497 D96 3.13869 0.00001 0.00024 0.00008 0.00032 3.13901 D97 0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00007 D98 -3.13420 0.00001 0.00032 0.00010 0.00042 -3.13378 D99 3.13925 -0.00000 0.00000 -0.00000 0.00000 3.13925 D100 0.00498 0.00001 0.00031 0.00010 0.00042 0.00540 D101 3.13431 0.00001 0.00019 0.00006 0.00025 3.13456 D102 -0.01682 -0.00001 -0.00018 -0.00006 -0.00024 -0.01706 D103 -0.00527 0.00001 0.00023 0.00008 0.00031 -0.00496 D104 3.12679 -0.00000 -0.00014 -0.00005 -0.00019 3.12660 D105 0.03307 -0.00002 -0.00036 -0.00012 -0.00048 0.03258 D106 -3.13453 -0.00000 -0.00007 -0.00002 -0.00009 -3.13462 D107 -3.11058 -0.00002 -0.00040 -0.00013 -0.00054 -3.11112 D108 0.00501 -0.00000 -0.00011 -0.00004 -0.00015 0.00486 D109 -3.13915 -0.00001 -0.00024 -0.00008 -0.00032 -3.13947 D110 -0.00015 -0.00001 -0.00023 -0.00008 -0.00031 -0.00047 D111 0.01208 0.00000 0.00014 0.00005 0.00019 0.01227 D112 -3.13211 0.00000 0.00014 0.00005 0.00019 -3.13192 D113 -3.13812 0.00000 0.00011 0.00003 0.00014 -3.13798 D114 -0.00472 -0.00000 -0.00016 -0.00005 -0.00021 -0.00493 D115 0.00607 0.00000 0.00010 0.00004 0.00014 0.00621 D116 3.13947 -0.00000 -0.00016 -0.00005 -0.00021 3.13925 D117 -0.00630 0.00000 0.00002 0.00001 0.00003 -0.00627 D118 3.12999 0.00000 -0.00004 -0.00001 -0.00005 3.12993 D119 -3.13955 0.00001 0.00029 0.00009 0.00038 -3.13917 D120 -0.00327 0.00001 0.00023 0.00007 0.00030 -0.00296 D121 3.11672 0.00001 0.00027 0.00009 0.00036 3.11709 D122 0.00084 -0.00000 -0.00001 -0.00000 -0.00002 0.00082 D123 -0.01969 0.00002 0.00033 0.00011 0.00044 -0.01925 D124 -3.13558 -0.00000 0.00005 0.00001 0.00006 -3.13552 Item Value Threshold Converged? Maximum Force 0.000165 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.005829 0.000006 NO RMS Displacement 0.001397 0.000004 NO Predicted change in Energy=-5.188564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064257 6.675678 2 9 0 -1.752087 11.004201 3.035852 3 9 0 2.296313 9.258788 -0.100033 4 8 0 1.182298 8.323105 4.443765 5 7 0 1.088874 11.261548 5.002158 6 7 0 2.345383 11.047024 5.440345 7 7 0 2.230184 12.965969 4.247761 8 7 0 -0.469177 7.321270 6.504811 9 7 0 3.560774 4.031863 12.060179 10 6 0 2.985824 12.095758 4.963101 11 6 0 1.043372 12.403343 4.290509 12 6 0 0.041208 10.303144 5.229383 13 6 0 0.060701 9.131444 4.219257 14 6 0 -1.251242 8.299386 4.378403 15 6 0 -1.236367 7.070976 3.468124 16 6 0 -1.416649 7.872528 5.805724 17 6 0 -2.172767 7.350927 8.051042 18 6 0 -0.872588 7.022498 7.785897 19 6 0 2.813050 4.542575 11.337327 20 6 0 0.073905 6.393684 8.712180 21 6 0 -0.174366 6.353307 10.086973 22 6 0 0.717536 5.746422 10.949450 23 6 0 1.888254 5.170114 10.448214 24 6 0 2.150205 5.213605 9.076946 25 6 0 1.249511 5.820119 8.221400 26 6 0 0.169079 9.642183 2.794993 27 6 0 1.207091 9.217000 1.972980 28 6 0 1.289287 9.684019 0.674067 29 6 0 0.369476 10.570373 0.144970 30 6 0 -0.666696 11.007044 0.957909 31 6 0 -0.744668 10.537904 2.253327 32 1 0 4.037242 12.242217 5.144328 33 1 0 0.133765 12.770100 3.844095 34 1 0 1.064418 7.914939 5.314797 35 1 0 -2.087819 8.945207 4.109636 36 1 0 -2.732579 7.191857 8.956071 37 1 0 -1.064069 6.817148 10.490091 38 1 0 0.522147 5.721121 12.011687 39 1 0 3.056767 4.769716 8.691771 40 1 0 1.444460 5.849724 7.159630 41 1 0 1.945714 8.532843 2.358651 42 1 0 0.472459 10.911534 -0.874152 43 1 0 -1.409209 11.707133 0.604461 44 1 0 -0.910992 10.826167 5.183063 45 1 0 0.174136 9.901055 6.231359 46 1 0 -0.369858 6.454995 3.699079 47 1 0 -2.138624 6.477998 3.608783 48 1 0 -1.178037 7.372881 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664165 4.216765 4.771020 0.000000 5 N 5.382783 3.464628 5.612603 2.992486 0.000000 6 N 6.163559 4.751072 5.822025 3.125007 1.347904 7 N 7.502777 4.601711 5.714095 4.763682 2.185579 8 N 2.552343 5.219532 7.417943 2.824704 4.495695 9 N 9.330556 12.580877 13.296254 9.059893 10.401649 10 C 7.340825 5.230066 5.844583 4.213707 2.072644 11 C 6.332956 3.368435 5.543911 4.085478 1.346184 12 C 3.972974 2.918727 5.880379 2.416575 1.437975 13 C 3.996032 2.862494 4.865229 1.400640 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749579 3.990374 5.477051 2.893033 5.031987 16 C 1.734580 4.194292 7.112367 2.968581 4.290549 17 C 1.713660 6.218964 9.489607 5.021358 5.935229 18 C 2.539399 6.260225 8.788107 4.133277 5.437470 19 C 8.174920 11.467676 12.382362 8.029506 9.394240 20 C 3.976434 7.537361 9.529062 4.813581 6.204073 21 C 4.692615 8.592923 10.877553 6.129146 7.179272 22 C 6.063023 9.816737 11.701296 7.012791 8.119408 23 C 6.751546 10.110973 11.320304 6.818587 8.210000 24 C 6.280716 9.233293 10.030045 5.663232 7.369392 25 C 4.968437 7.923017 9.064573 4.532105 6.324434 26 C 5.196107 2.367274 3.612934 2.342014 2.887895 27 C 6.352439 3.616700 2.342121 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009259 4.610979 29 C 7.723533 3.611985 2.343712 4.918387 4.958581 30 C 6.809029 2.344339 3.599315 4.772158 4.416191 31 C 5.508462 1.358186 4.052408 3.662861 3.382544 32 H 8.245914 6.284480 6.279730 4.899075 3.110434 33 H 6.276696 2.707045 5.706318 4.608122 2.128162 34 H 4.198877 4.761285 5.713482 0.969119 3.361269 35 H 2.833448 2.346313 6.086071 3.345492 4.031551 36 H 2.447652 7.109453 10.562905 6.080039 6.841002 37 H 4.415207 8.577323 11.375610 6.623603 7.382768 38 H 6.760814 10.660614 12.741920 8.029917 8.952710 39 H 7.103611 9.694499 9.900801 5.846859 7.722029 40 H 4.904708 7.334309 8.065363 3.682698 5.836862 41 H 6.510431 4.498883 2.587478 2.230358 3.894629 42 H 8.747237 4.499480 2.580170 5.956852 5.918910 43 H 7.236547 2.554083 4.496844 5.736533 5.077273 44 H 3.719154 2.312931 6.376095 3.345705 2.054689 45 H 3.612800 3.890827 6.708403 2.588785 2.049054 46 H 4.228097 4.800594 5.422451 2.540390 5.189302 47 H 3.536862 4.578664 6.415355 3.889748 5.936377 48 H 4.640891 3.726993 4.690211 3.248675 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789163 6.651575 0.000000 9 N 9.721721 11.942470 7.610704 0.000000 10 C 1.318245 1.356455 6.091768 10.757578 0.000000 11 C 2.203850 1.314115 5.746164 11.695588 2.078487 12 C 2.430450 3.584108 3.283106 9.918473 3.457620 13 C 3.221843 4.405798 2.963318 9.986806 4.230462 14 C 4.648972 5.823607 2.467781 10.018828 5.719007 15 C 5.703292 6.883004 3.142085 10.299135 6.731291 16 C 4.935971 6.455213 1.300119 8.868126 6.158526 17 C 6.394572 8.085766 2.300854 7.743569 7.658972 18 C 5.661604 7.580927 1.375931 6.846026 6.970903 19 C 8.792097 11.025210 6.468955 1.158634 9.884897 20 C 6.125201 8.232588 2.455165 5.380107 7.419468 21 C 7.069036 9.143607 3.722331 4.820157 8.319651 22 C 7.816426 9.966072 4.862433 3.501062 9.016406 23 C 7.734713 9.966839 5.073005 2.586768 8.902565 24 C 6.876899 9.133815 4.233119 3.505125 8.061390 25 C 6.021273 8.234967 2.855524 4.824524 7.281135 26 C 3.702399 4.172079 4.422302 11.350020 4.319117 27 C 4.082562 4.502901 5.190487 11.583482 4.515746 28 C 5.068582 4.942446 6.532408 12.913174 5.204857 29 C 5.672072 5.102354 7.190799 13.960971 5.690911 30 C 5.400597 4.801294 6.662737 13.776249 5.528812 31 C 4.468188 4.327010 5.338328 12.531550 4.866863 32 H 2.092486 2.143154 6.809878 10.745507 1.076928 33 H 3.226183 2.143895 6.093660 12.474182 3.137061 34 H 3.386236 5.292493 2.029899 8.173754 4.614622 35 H 5.083473 5.901759 3.315726 10.920563 6.032929 36 H 7.280682 8.951958 3.338923 7.695930 8.525971 37 H 7.417287 9.360918 4.060848 5.622469 8.649449 38 H 8.652860 10.755639 5.819698 3.476953 9.817753 39 H 7.105099 9.360076 4.870884 3.484914 8.220639 40 H 5.547930 7.728990 2.501248 5.639041 6.798050 41 H 3.997208 4.827242 4.948762 10.816047 4.534242 42 H 6.587797 5.791744 8.259890 14.972124 6.464744 43 H 6.157798 5.301272 7.411720 14.657557 6.202023 44 H 3.273981 3.914145 3.771806 10.651478 4.104318 45 H 2.579392 4.189951 2.672811 8.938225 3.785603 46 H 5.611708 7.032358 2.938099 9.551409 6.684053 47 H 6.658598 7.847837 3.447483 10.482977 7.723559 48 H 5.917149 6.798898 4.142323 11.246167 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531727 1.561679 0.000000 15 C 5.857274 3.896298 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498936 2.477773 17 C 7.071921 4.645324 4.779246 3.903467 4.685975 18 C 6.696427 4.258337 4.247305 3.658529 4.333342 19 C 10.704256 8.841621 8.905058 8.891497 9.204073 20 C 7.523765 5.235917 5.261355 4.916232 5.447537 21 C 8.466688 6.264493 6.496413 6.126552 6.741814 22 C 9.421373 7.344407 7.562096 7.319315 7.844898 23 C 9.536811 7.549555 7.604734 7.516074 7.880240 24 C 8.707893 6.719749 6.581233 6.570250 6.810109 25 C 7.670282 5.523556 5.328722 5.212403 5.507981 26 C 3.259595 2.525762 1.516947 2.515473 3.006574 27 C 3.943416 3.625349 2.523350 3.559702 3.579296 28 C 4.531429 4.763603 3.792510 4.700383 4.584067 29 C 4.582511 5.102002 4.331937 5.070115 5.086046 30 C 3.997524 4.386580 3.831889 4.401464 4.703013 31 C 3.290450 3.087008 2.547868 3.127864 3.706358 32 H 3.117407 4.442468 5.132791 6.640830 7.573793 33 H 1.077581 2.830805 3.658675 4.710734 5.873553 34 H 4.603844 2.599573 1.920296 2.527234 3.068564 35 H 4.668595 2.762351 2.159361 1.090497 2.156212 36 H 7.948890 5.591261 5.831107 4.937207 5.689536 37 H 8.607073 6.406938 6.778232 6.291644 7.028665 38 H 10.224498 8.199140 8.518521 8.249811 8.826492 39 H 9.038647 7.190310 6.928525 7.044334 7.142358 40 H 7.165378 5.052517 4.618470 4.582889 4.722871 41 H 4.418944 3.873269 2.715410 3.788724 3.673367 42 H 5.406030 6.148923 5.411201 6.114230 6.043619 43 H 4.481831 5.046266 4.675636 5.087273 5.452008 44 H 2.665272 1.087374 2.178347 2.673550 4.141055 45 H 3.283887 1.087797 2.157249 2.833812 4.199325 46 H 6.142463 4.161617 2.760316 2.154088 1.087939 47 H 6.760145 4.691455 3.500069 2.167306 1.088796 48 H 5.807269 4.235993 2.801832 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598855 5.687407 0.000000 20 C 3.585557 2.530011 1.466034 4.221483 0.000000 21 C 4.709606 3.022229 2.496052 3.710363 1.397613 22 C 5.960956 4.396483 3.763633 2.447627 2.416317 23 C 6.306991 5.195601 4.259284 1.428137 2.793349 24 C 5.522066 4.930387 3.751823 2.449279 2.415919 25 C 4.142014 3.752916 2.477635 3.712921 1.397101 26 C 3.835454 6.193557 5.732098 10.294079 6.750919 27 C 4.835446 7.200591 6.552169 10.588690 7.394055 28 C 6.077621 8.476372 7.895285 11.935720 8.770104 29 C 6.520179 8.906953 8.515510 12.945048 9.535680 30 C 5.821419 8.120835 7.908250 12.713391 9.053193 31 C 4.491693 6.768293 6.556202 11.450781 7.717604 32 H 7.019725 8.422465 7.637394 9.956725 7.914730 33 H 5.498907 7.237812 7.041696 11.446365 8.022500 34 H 2.529525 4.276039 3.264166 7.120494 3.851954 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591136 2.927954 37 H 4.814710 2.731866 2.718730 4.574226 2.152968 38 H 6.848464 5.060192 4.636396 2.663075 3.397059 39 H 6.161831 5.866960 4.619033 2.666451 3.396345 40 H 3.756427 4.016535 2.671389 4.586375 2.141197 41 H 4.860433 7.124754 6.299124 9.863627 6.960388 42 H 7.577930 9.966656 9.588025 13.970048 10.605074 43 H 6.461996 8.660896 8.591089 13.577658 9.806502 44 H 3.060617 4.679174 4.609134 9.551282 5.750791 45 H 2.612792 3.914377 3.434867 7.857995 4.297228 46 H 2.746475 4.795076 4.156546 8.493002 5.033077 47 H 2.700465 4.527343 4.398592 9.380583 5.563008 48 H 3.426835 5.714412 5.382090 10.168003 6.486018 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006724 9.053890 9.029216 7.937260 6.724685 27 C 8.714702 9.636472 9.416520 8.208713 7.112197 28 C 10.091517 11.018851 10.782766 9.556890 8.479005 29 C 10.813086 11.837586 11.731424 10.566275 9.411062 30 C 10.258628 11.376341 11.430809 10.364247 9.128764 31 C 8.899556 10.035881 10.144044 9.126348 7.864613 32 H 8.766221 9.322834 9.097472 8.272109 7.647428 33 H 8.957885 10.007943 10.220196 9.410068 8.289023 34 H 5.171745 6.047488 5.879178 4.757090 3.587599 35 H 6.790273 8.055142 8.380815 7.520630 6.149028 36 H 2.920027 4.238648 5.259851 5.269693 4.275329 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304942 9.114515 8.760837 7.496308 6.497337 42 H 11.888737 12.904884 12.773580 11.589029 10.452530 43 H 10.959303 12.127322 12.268063 11.252482 9.987166 44 H 6.678130 7.855389 8.218791 7.485593 6.241777 45 H 5.251069 6.310043 6.565201 5.828756 4.665911 46 H 6.391693 7.365621 7.231929 6.067389 4.845286 47 H 6.770583 7.910641 8.043887 7.063537 5.760946 48 H 7.795467 8.883877 8.868126 7.746125 6.474168 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219410 5.217197 5.837711 6.421928 6.417070 33 H 3.299352 4.156636 4.572549 4.310207 3.475510 34 H 3.183459 3.589353 4.971577 5.853322 5.616078 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237582 8.269568 9.538231 9.933409 9.099126 37 H 8.289512 9.135570 10.493405 11.097895 10.419962 38 H 10.022317 10.652040 12.034729 12.820200 12.310172 39 H 8.176287 8.266909 9.568591 10.673189 10.610422 40 H 5.921098 6.188395 7.535809 8.523237 8.337642 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236073 45 H 3.446107 4.434943 5.672227 6.126196 5.453392 46 H 3.356485 3.618682 4.725469 5.487681 5.321962 47 H 3.999977 4.622964 5.535494 5.919130 5.450317 48 H 2.664986 3.048435 3.806707 4.220468 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842023 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252816 5.157680 0.000000 35 H 2.790452 7.032584 4.431225 3.528522 0.000000 36 H 7.750780 9.266390 8.091045 5.310264 5.194023 37 H 9.043800 9.166893 9.002317 5.702567 6.803448 38 H 10.955903 10.101545 10.795763 7.067902 8.924633 39 H 9.443329 8.329703 9.800513 5.026513 8.055896 40 H 7.130436 7.186649 7.784747 2.795166 5.600132 41 H 3.357011 5.088609 4.841905 3.145995 4.416490 42 H 3.376703 7.120429 5.082405 6.901673 5.937981 43 H 2.127786 7.110593 3.742445 6.533516 4.513868 44 H 2.948577 5.147011 2.581323 3.520632 2.464787 45 H 4.132132 4.646102 3.732570 2.361640 3.245273 46 H 4.347509 7.416415 6.336814 2.607513 3.053049 47 H 4.501467 8.586352 6.694002 3.903173 2.518045 48 H 3.199106 7.636112 5.733036 3.698596 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297292 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281174 4.940367 4.283844 0.000000 40 H 4.740904 4.280256 4.940613 2.472531 0.000000 41 H 8.198208 8.838705 10.154478 7.450098 5.522660 42 H 10.988246 12.176656 13.892002 11.657936 9.545070 43 H 9.585845 11.034345 13.026408 11.553237 9.242452 44 H 5.546348 6.652835 8.645548 8.045791 5.849782 45 H 4.817966 5.401891 7.141789 6.379171 4.346112 46 H 5.810454 6.836002 8.392478 6.285610 3.953924 47 H 5.427325 6.972954 8.846545 7.466397 5.083477 48 H 6.717023 8.086098 9.876450 7.999751 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689127 0.000000 45 H 4.473070 7.183200 6.118079 1.769820 0.000000 46 H 3.387635 6.440861 6.184001 4.647814 4.310881 47 H 4.739941 6.824273 6.074690 4.784559 4.893269 48 H 3.332806 5.111112 4.706337 4.428248 4.766198 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116017226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717991397 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.001785 0.000474 -0.000067 Rot= 1.000000 -0.000004 -0.000024 0.000043 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000400 -0.000001592 -0.000001666 2 9 0.000000102 -0.000000644 -0.000000588 3 9 0.000002453 0.000001724 0.000001046 4 8 0.000000588 0.000000412 0.000000473 5 7 -0.000001181 0.000000609 0.000000598 6 7 -0.000000987 0.000000763 0.000001522 7 7 -0.000001433 0.000000584 0.000001730 8 7 -0.000000116 -0.000000407 -0.000000579 9 7 -0.000001082 0.000000365 0.000001081 10 6 -0.000001021 0.000001792 0.000001735 11 6 -0.000001233 0.000000556 0.000000928 12 6 -0.000000769 -0.000000098 0.000000063 13 6 0.000000173 0.000000341 -0.000000010 14 6 0.000000941 -0.000000754 -0.000000880 15 6 0.000001602 -0.000000391 -0.000000898 16 6 0.000000077 -0.000001083 -0.000000943 17 6 -0.000000502 -0.000001645 -0.000001277 18 6 -0.000000489 -0.000000847 -0.000000733 19 6 -0.000001415 0.000000530 0.000000276 20 6 -0.000000564 -0.000000540 -0.000000458 21 6 -0.000001300 -0.000000898 -0.000000842 22 6 -0.000001211 -0.000000717 -0.000000243 23 6 -0.000000913 -0.000000193 0.000000431 24 6 -0.000000329 0.000000291 0.000000458 25 6 -0.000000279 0.000000069 0.000000138 26 6 0.000000615 0.000000480 0.000000173 27 6 0.000001461 0.000000848 0.000000406 28 6 0.000001862 0.000001102 0.000000630 29 6 0.000001559 0.000000876 0.000000284 30 6 0.000001113 0.000000174 -0.000000084 31 6 0.000000781 0.000000001 -0.000000234 32 1 -0.000001612 0.000001655 0.000002384 33 1 -0.000001162 0.000000121 0.000000579 34 1 0.000000384 0.000000404 0.000000304 35 1 0.000000300 -0.000000755 -0.000001179 36 1 -0.000001100 -0.000001941 -0.000001750 37 1 -0.000001771 -0.000001429 -0.000000952 38 1 -0.000001974 -0.000000899 -0.000000321 39 1 0.000000067 0.000000736 0.000000790 40 1 0.000000304 0.000000214 0.000000177 41 1 0.000001559 0.000001198 0.000000801 42 1 0.000002112 0.000001008 0.000000442 43 1 0.000000973 -0.000000061 -0.000000389 44 1 -0.000000871 -0.000000619 -0.000000331 45 1 -0.000000960 -0.000000205 0.000000109 46 1 0.000001818 -0.000000048 -0.000000685 47 1 0.000001804 -0.000000874 -0.000001529 48 1 0.000002024 -0.000000212 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002453 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000074 Search for a local minimum. Step number 258 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 DE= -5.19D-07 DEPred=-5.19D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.21D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00145 0.00207 0.00314 0.00454 0.00615 Eigenvalues --- 0.00728 0.00757 0.00972 0.01151 0.01345 Eigenvalues --- 0.01469 0.01556 0.01680 0.01833 0.01942 Eigenvalues --- 0.01983 0.02040 0.02092 0.02125 0.02169 Eigenvalues --- 0.02184 0.02201 0.02224 0.02276 0.02301 Eigenvalues --- 0.02358 0.02393 0.02480 0.02568 0.02708 Eigenvalues --- 0.02807 0.03012 0.03670 0.03944 0.04342 Eigenvalues --- 0.04494 0.04681 0.05064 0.05176 0.05411 Eigenvalues --- 0.05499 0.05633 0.05736 0.06103 0.06834 Eigenvalues --- 0.07824 0.08316 0.08551 0.08844 0.11285 Eigenvalues --- 0.11931 0.12277 0.12911 0.13367 0.13607 Eigenvalues --- 0.13989 0.14355 0.14404 0.14812 0.15122 Eigenvalues --- 0.15232 0.15315 0.15694 0.15861 0.16337 Eigenvalues --- 0.16887 0.17864 0.18313 0.19434 0.19796 Eigenvalues --- 0.19934 0.20809 0.20867 0.21202 0.21832 Eigenvalues --- 0.21981 0.22326 0.22648 0.22989 0.23588 Eigenvalues --- 0.24107 0.24434 0.24841 0.25413 0.25932 Eigenvalues --- 0.27751 0.28958 0.29185 0.29674 0.30447 Eigenvalues --- 0.31486 0.32863 0.33544 0.34524 0.35389 Eigenvalues --- 0.35762 0.36874 0.37373 0.39634 0.39864 Eigenvalues --- 0.41031 0.41371 0.41934 0.42407 0.43247 Eigenvalues --- 0.43519 0.43926 0.45080 0.46156 0.46381 Eigenvalues --- 0.47059 0.47502 0.47941 0.48475 0.48877 Eigenvalues --- 0.49140 0.49169 0.49825 0.50286 0.51365 Eigenvalues --- 0.52416 0.52824 0.53256 0.54321 0.54519 Eigenvalues --- 0.55834 0.57222 0.57631 0.59562 0.60099 Eigenvalues --- 0.61264 0.63148 0.63477 0.64035 0.67512 Eigenvalues --- 0.69965 0.74111 1.33888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.34234600D-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: 0.99793 0.00207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 0.00000 -0.00000 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 -0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 -0.00000 0.00000 0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 0.00000 2.95115 R22 2.86661 0.00000 -0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 -0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 0.00000 1.78092 A7 1.78368 0.00000 -0.00000 0.00000 0.00000 1.78369 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 -0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 -0.00000 -0.00000 0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 0.00000 -0.00000 0.00000 0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 -0.00000 -0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 -0.00000 0.00000 0.00000 1.90079 A21 1.92038 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 0.00000 0.00000 0.00000 0.00000 1.86251 A24 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 -0.00000 0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 -0.00000 0.00000 0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 -0.00000 -0.00000 -0.00000 -0.00000 1.87950 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 -0.00000 0.00000 -0.00000 1.91403 A32 1.89514 0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 0.00000 -0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A36 1.90099 -0.00000 -0.00000 0.00000 -0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 0.00000 -0.00000 0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 -0.00000 0.00000 -0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 0.00000 -0.00000 0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 -0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 0.00000 -0.00000 0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A53 2.07946 0.00000 -0.00000 0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 -0.00000 0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 0.00000 2.09470 A58 2.09839 0.00000 -0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 0.00000 -0.00000 2.10172 A63 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 -0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 -0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 -0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 0.00000 -0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 -0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 0.00000 -0.00000 0.00000 0.00000 2.15071 A84 3.14442 0.00000 0.00000 -0.00000 0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00000 0.00000 3.14251 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 0.00000 -0.00000 0.00000 0.00000 0.00628 D4 -3.10944 0.00000 -0.00000 0.00001 0.00000 -3.10944 D5 1.14842 0.00000 -0.00000 -0.00000 -0.00000 1.14841 D6 -0.95340 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.03216 D79 -0.01094 0.00000 -0.00000 0.00000 0.00000 -0.01094 D80 3.11003 0.00000 -0.00000 0.00001 0.00000 3.11004 D81 -3.13320 0.00000 -0.00000 0.00000 -0.00000 -3.13320 D82 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D83 0.00780 -0.00000 0.00000 -0.00000 -0.00000 0.00779 D84 -3.14145 -0.00000 0.00000 -0.00001 -0.00000 -3.14145 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 3.13794 -0.00000 0.00000 0.00000 0.00000 3.13794 D87 -3.11500 -0.00000 0.00000 -0.00000 -0.00000 -3.11500 D88 0.01678 -0.00000 0.00000 -0.00000 -0.00000 0.01678 D89 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D90 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D91 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D92 -3.12998 -0.00000 0.00000 -0.00000 -0.00000 -3.12999 D93 3.13923 0.00000 -0.00000 0.00000 0.00000 3.13923 D94 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D95 -0.00497 0.00000 -0.00000 0.00000 0.00000 -0.00497 D96 3.13901 0.00000 -0.00000 0.00000 0.00000 3.13901 D97 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00007 D98 -3.13378 0.00000 -0.00000 0.00000 0.00000 -3.13378 D99 3.13925 -0.00000 -0.00000 0.00000 0.00000 3.13925 D100 0.00540 0.00000 -0.00000 0.00000 0.00000 0.00540 D101 3.13456 0.00000 -0.00000 0.00000 0.00000 3.13457 D102 -0.01706 -0.00000 0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 -0.00000 0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12659 D105 0.03258 -0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 -0.00000 -0.00000 0.00000 0.00000 0.01227 D112 -3.13192 0.00000 -0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D115 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 -0.00000 0.00000 0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 -0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 -0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 -0.00000 0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 -0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 -0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.867680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905005 8.064241 6.675676 2 9 0 -1.752084 11.004205 3.035856 3 9 0 2.296308 9.258786 -0.100036 4 8 0 1.182296 8.323105 4.443766 5 7 0 1.088878 11.261546 5.002156 6 7 0 2.345387 11.047021 5.440345 7 7 0 2.230194 12.965961 4.247754 8 7 0 -0.469176 7.321276 6.504815 9 7 0 3.560777 4.031876 12.060186 10 6 0 2.985832 12.095752 4.963098 11 6 0 1.043380 12.403339 4.290503 12 6 0 0.041210 10.303146 5.229382 13 6 0 0.060699 9.131445 4.219258 14 6 0 -1.251244 8.299387 4.378405 15 6 0 -1.236373 7.070980 3.468122 16 6 0 -1.416650 7.872527 5.805725 17 6 0 -2.172770 7.350912 8.051040 18 6 0 -0.872588 7.022496 7.785898 19 6 0 2.813053 4.542584 11.337331 20 6 0 0.073906 6.393685 8.712181 21 6 0 -0.174371 6.353300 10.086972 22 6 0 0.717532 5.746417 10.949451 23 6 0 1.888256 5.170119 10.448217 24 6 0 2.150210 5.213616 9.076950 25 6 0 1.249515 5.820128 8.221403 26 6 0 0.169077 9.642183 2.794993 27 6 0 1.207088 9.216998 1.972978 28 6 0 1.289283 9.684018 0.674066 29 6 0 0.369474 10.570376 0.144970 30 6 0 -0.666696 11.007048 0.957912 31 6 0 -0.744668 10.537907 2.253329 32 1 0 4.037250 12.242209 5.144326 33 1 0 0.133774 12.770096 3.844087 34 1 0 1.064419 7.914943 5.314800 35 1 0 -2.087821 8.945211 4.109641 36 1 0 -2.732584 7.191831 8.956065 37 1 0 -1.064080 6.817131 10.490088 38 1 0 0.522138 5.721109 12.011687 39 1 0 3.056776 4.769733 8.691776 40 1 0 1.444467 5.849736 7.159635 41 1 0 1.945710 8.532839 2.358648 42 1 0 0.472459 10.911538 -0.874151 43 1 0 -1.409206 11.707141 0.604464 44 1 0 -0.910989 10.826170 5.183061 45 1 0 0.174138 9.901056 6.231358 46 1 0 -0.369862 6.454999 3.699072 47 1 0 -2.138629 6.478001 3.608784 48 1 0 -1.178048 7.372887 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818808 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664168 4.216763 4.771023 0.000000 5 N 5.382800 3.464625 5.612602 2.992484 0.000000 6 N 6.163574 4.751071 5.822029 3.125007 1.347904 7 N 7.502795 4.601708 5.714087 4.763677 2.185578 8 N 2.552343 5.219530 7.417944 2.824702 4.495691 9 N 9.330554 12.580874 13.296257 9.059893 10.401644 10 C 7.340842 5.230065 5.844583 4.213705 2.072645 11 C 6.332975 3.368431 5.543904 4.085474 1.346184 12 C 3.972990 2.918723 5.880379 2.416575 1.437975 13 C 3.996038 2.862491 4.865230 1.400641 2.491469 14 C 2.840365 3.060934 5.793272 2.434533 3.826176 15 C 3.749574 3.990372 5.477050 2.893036 5.031988 16 C 1.734581 4.194294 7.112368 2.968581 4.290553 17 C 1.713660 6.218971 9.489609 5.021360 5.935243 18 C 2.539399 6.260226 8.788109 4.133277 5.437474 19 C 8.174918 11.467672 12.382364 8.029505 9.394236 20 C 3.976433 7.537361 9.529063 4.813581 6.204074 21 C 4.692614 8.592924 10.877557 6.129148 7.179278 22 C 6.063022 9.816737 11.701300 7.012793 8.119413 23 C 6.751545 10.110971 11.320306 6.818587 8.209998 24 C 6.280715 9.233290 10.030046 5.663230 7.369385 25 C 4.968436 7.923014 9.064573 4.532103 6.324428 26 C 5.196112 2.367272 3.612935 2.342015 2.887896 27 C 6.352442 3.616700 2.342122 2.627633 3.656511 28 C 7.499004 4.070732 1.339461 4.009261 4.610979 29 C 7.723538 3.611985 2.343712 4.918389 4.958580 30 C 6.809036 2.344339 3.599315 4.772159 4.416189 31 C 5.508470 1.358186 4.052408 3.662861 3.382543 32 H 8.245929 6.284479 6.279732 4.899073 3.110435 33 H 6.276715 2.707040 5.706309 4.608117 2.128161 34 H 4.198881 4.761283 5.713485 0.969119 3.361264 35 H 2.833449 2.346314 6.086074 3.345493 4.031552 36 H 2.447652 7.109462 10.562908 6.080042 6.841020 37 H 4.415204 8.577326 11.375615 6.623608 7.382781 38 H 6.760813 10.660616 12.741926 8.029920 8.952718 39 H 7.103610 9.694494 9.900801 5.846855 7.722017 40 H 4.904707 7.334306 8.065362 3.682693 5.836852 41 H 6.510434 4.498882 2.587478 2.230361 3.894629 42 H 8.747243 4.499482 2.580169 5.956854 5.918908 43 H 7.236556 2.554085 4.496844 5.736534 5.077271 44 H 3.719174 2.312926 6.376093 3.345704 2.054690 45 H 3.612815 3.890823 6.708403 2.588784 2.049054 46 H 4.228094 4.800591 5.422444 2.540390 5.189301 47 H 3.536851 4.578667 6.415355 3.889749 5.936379 48 H 4.640885 3.726990 4.690213 3.248682 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789158 6.651570 0.000000 9 N 9.721714 11.942462 7.610705 0.000000 10 C 1.318245 1.356455 6.091763 10.757569 0.000000 11 C 2.203851 1.314115 5.746160 11.695582 2.078488 12 C 2.430450 3.584107 3.283104 9.918471 3.457620 13 C 3.221845 4.405795 2.963317 9.986806 4.230463 14 C 4.648974 5.823606 2.467782 10.018830 5.719008 15 C 5.703295 6.883001 3.142092 10.299144 6.731292 16 C 4.935974 6.455216 1.300119 8.868126 6.158530 17 C 6.394584 8.085781 2.300853 7.743566 7.658986 18 C 5.661606 7.580930 1.375931 6.846025 6.970906 19 C 8.792091 11.025203 6.468955 1.158634 9.884890 20 C 6.125200 8.232588 2.455164 5.380107 7.419468 21 C 7.069041 9.143614 3.722330 4.820157 8.319658 22 C 7.816429 9.966078 4.862433 3.501061 9.016410 23 C 7.734709 9.966835 5.073006 2.586768 8.902561 24 C 6.876889 9.133804 4.233119 3.505125 8.061379 25 C 6.021265 8.234959 2.855525 4.824524 7.281126 26 C 3.702403 4.172076 4.422301 11.350021 4.319119 27 C 4.082566 4.502896 5.190488 11.583484 4.515747 28 C 5.068585 4.942439 6.532408 12.913176 5.204857 29 C 5.672074 5.102346 7.190799 13.960972 5.690910 30 C 5.400598 4.801288 6.662737 13.776249 5.528811 31 C 4.468189 4.327005 5.338327 12.531550 4.866863 32 H 2.092486 2.143154 6.809873 10.745497 1.076928 33 H 3.226184 2.143895 6.093657 12.474178 3.137062 34 H 3.386230 5.292485 2.029899 8.173753 4.614616 35 H 5.083475 5.901759 3.315725 10.920562 6.032930 36 H 7.280698 8.951979 3.338922 7.695926 8.525990 37 H 7.417300 9.360934 4.060847 5.622469 8.649465 38 H 8.652867 10.755649 5.819698 3.476951 9.817762 39 H 7.105084 9.360059 4.870884 3.484915 8.220621 40 H 5.547917 7.728976 2.501250 5.639041 6.798035 41 H 3.997213 4.827237 4.948763 10.816050 4.534243 42 H 6.587798 5.791735 8.259891 14.972125 6.464742 43 H 6.157798 5.301266 7.411720 14.657557 6.202021 44 H 3.273982 3.914146 3.771805 10.651477 4.104319 45 H 2.579392 4.189951 2.672807 8.938223 3.785604 46 H 5.611709 7.032351 2.938110 9.551423 6.684051 47 H 6.658601 7.847835 3.447489 10.482984 7.723561 48 H 5.917153 6.798895 4.142330 11.246178 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857272 3.896300 2.547963 1.528993 0.000000 16 C 5.373630 2.892306 2.506853 1.498937 2.477774 17 C 7.071936 4.645336 4.779251 3.903468 4.685972 18 C 6.696431 4.258341 4.247307 3.658530 4.333345 19 C 10.704251 8.841619 8.905058 8.891498 9.204080 20 C 7.523766 5.235919 5.261356 4.916232 5.447542 21 C 8.466696 6.264499 6.496416 6.126553 6.741816 22 C 9.421379 7.344412 7.562099 7.319316 7.844903 23 C 9.536809 7.549555 7.604735 7.516076 7.880247 24 C 8.707885 6.719746 6.581232 6.570251 6.810117 25 C 7.670276 5.523554 5.328721 5.212404 5.507990 26 C 3.259592 2.525762 1.516947 2.515473 3.006572 27 C 3.943411 3.625349 2.523351 3.559702 3.579294 28 C 4.531422 4.763603 3.792511 4.700384 4.584066 29 C 4.582504 5.102001 4.331937 5.070117 5.086045 30 C 3.997518 4.386578 3.831889 4.401466 4.703012 31 C 3.290445 3.087006 2.547868 3.127865 3.706357 32 H 3.117408 4.442469 5.132792 6.640831 7.573794 33 H 1.077581 2.830804 3.658671 4.710733 5.873548 34 H 4.603838 2.599570 1.920297 2.527237 3.068572 35 H 4.668595 2.762351 2.159361 1.090497 2.156212 36 H 7.948911 5.591277 5.831113 4.937208 5.689531 37 H 8.607088 6.406949 6.778237 6.291644 7.028665 38 H 10.224508 8.199147 8.518525 8.249812 8.826495 39 H 9.038634 7.190304 6.928522 7.044335 7.142368 40 H 7.165368 5.052511 4.618467 4.582890 4.722881 41 H 4.418940 3.873270 2.715412 3.788724 3.673366 42 H 5.406022 6.148922 5.411201 6.114232 6.043619 43 H 4.481825 5.046263 4.675635 5.087275 5.452008 44 H 2.665273 1.087374 2.178346 2.673551 4.141056 45 H 3.283888 1.087797 2.157248 2.833812 4.199327 46 H 6.142458 4.161618 2.760315 2.154088 1.087939 47 H 6.760144 4.691457 3.500070 2.167306 1.088796 48 H 5.807265 4.235994 2.801833 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366979 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709606 3.022226 2.496051 3.710362 1.397613 22 C 5.960956 4.396480 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259284 1.428136 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397100 26 C 3.835456 6.193561 5.732099 10.294079 6.750920 27 C 4.835447 7.200594 6.552170 10.588691 7.394056 28 C 6.077623 8.476376 7.895287 11.935722 8.770105 29 C 6.520182 8.906957 8.515512 12.945049 9.535681 30 C 5.821422 8.120841 7.908252 12.713391 9.053193 31 C 4.491696 6.768299 6.556204 11.450781 7.717604 32 H 7.019729 8.422477 7.637396 9.956716 7.914728 33 H 5.498911 7.237828 7.041700 11.446362 8.022502 34 H 2.529527 4.276042 3.264167 7.120492 3.851953 35 H 2.116087 4.252485 4.323019 9.779632 5.689176 36 H 3.481332 1.075997 2.203985 6.591132 2.927952 37 H 4.814709 2.731863 2.718729 4.574226 2.152968 38 H 6.848464 5.060189 4.636395 2.663075 3.397059 39 H 6.161831 5.866957 4.619032 2.666451 3.396344 40 H 3.756427 4.016533 2.671388 4.586374 2.141196 41 H 4.860434 7.124757 6.299126 9.863629 6.960390 42 H 7.577933 9.966661 9.588027 13.970049 10.605075 43 H 6.461999 8.660903 8.591092 13.577657 9.806504 44 H 3.060623 4.679189 4.609140 9.551282 5.750794 45 H 2.612796 3.914391 3.434871 7.857993 4.297230 46 H 2.746477 4.795077 4.156553 8.493014 5.033086 47 H 2.700464 4.527336 4.398593 9.380588 5.563010 48 H 3.426835 5.714409 5.382094 10.168012 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406672 2.780411 2.406076 1.382414 0.000000 26 C 8.006727 9.053893 9.029218 7.937259 6.724684 27 C 8.714706 9.636476 9.416522 8.208713 7.112197 28 C 10.091520 11.018854 10.782768 9.556891 8.479005 29 C 10.813089 11.837589 11.731426 10.566275 9.411062 30 C 10.258631 11.376343 11.430810 10.364246 9.128763 31 C 8.899559 10.035883 10.144044 9.126347 7.864612 32 H 8.766227 9.322838 9.097466 8.272095 7.647417 33 H 8.957892 10.007948 10.220195 9.410061 8.289018 34 H 5.171746 6.047490 5.879178 4.757088 3.587597 35 H 6.790271 8.055141 8.380815 7.520630 6.149028 36 H 2.920024 4.238645 5.259848 5.269690 4.275326 37 H 1.081307 2.128752 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387270 2.139818 1.079924 41 H 8.304946 9.114520 8.760840 7.496309 6.497337 42 H 11.888741 12.904887 12.773582 11.589029 10.452530 43 H 10.959306 12.127324 12.268063 11.252481 9.987166 44 H 6.678137 7.855395 8.218793 7.485591 6.241775 45 H 5.251075 6.310048 6.565201 5.828752 4.665907 46 H 6.391700 7.365631 7.231941 6.067402 4.845299 47 H 6.770582 7.910642 8.043892 7.063544 5.760953 48 H 7.795470 8.883883 8.868135 7.746136 6.474178 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219412 5.217200 5.837713 6.421928 6.417070 33 H 3.299346 4.156628 4.572539 4.310196 3.475499 34 H 3.183461 3.589356 4.971579 5.853324 5.616079 35 H 2.703268 3.936448 4.873792 4.939440 4.025440 36 H 7.237587 8.269572 9.538235 9.933414 9.099134 37 H 8.289517 9.135575 10.493410 11.097900 10.419967 38 H 10.022321 10.652046 12.034734 12.820205 12.310176 39 H 8.176284 8.266907 9.568590 10.673187 10.610419 40 H 5.921095 6.188393 7.535808 8.523237 8.337640 41 H 2.139502 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168971 5.145556 5.204553 4.236070 45 H 3.446107 4.434944 5.672227 6.126195 5.453390 46 H 3.356479 3.618675 4.725462 5.487675 5.321957 47 H 3.999976 4.622963 5.535495 5.919132 5.450319 48 H 2.664985 3.048436 3.806708 4.220468 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842024 0.000000 33 H 2.878339 4.148061 0.000000 34 H 4.418749 5.252810 5.157674 0.000000 35 H 2.790455 7.032586 4.431224 3.528523 0.000000 36 H 7.750787 9.266408 8.091067 5.310267 5.194024 37 H 9.043805 9.166908 9.002332 5.702571 6.803446 38 H 10.955907 10.101554 10.795774 7.067905 8.924632 39 H 9.443326 8.329683 9.800501 5.026510 8.055896 40 H 7.130435 7.186633 7.784738 2.795162 5.600133 41 H 3.357011 5.088611 4.841899 3.145998 4.416492 42 H 3.376704 7.120428 5.082393 6.901675 5.937985 43 H 2.127786 7.110593 3.742435 6.533517 4.513872 44 H 2.948574 5.147012 2.581323 3.520630 2.464786 45 H 4.132130 4.646102 3.732570 2.361636 3.245271 46 H 4.347504 7.416414 6.336807 2.607523 3.053049 47 H 4.501469 8.586353 6.694000 3.903179 2.518048 48 H 3.199105 7.636115 5.733029 3.698607 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297288 0.000000 38 H 4.700326 2.456138 0.000000 39 H 6.281170 4.940366 4.283844 0.000000 40 H 4.740900 4.280255 4.940612 2.472530 0.000000 41 H 8.198210 8.838711 10.154484 7.450097 5.522659 42 H 10.988252 12.176661 13.892007 11.657934 9.545070 43 H 9.585853 11.034350 13.026411 11.553235 9.242451 44 H 5.546367 6.652847 8.645556 8.045786 5.849779 45 H 4.817983 5.401903 7.141797 6.379164 4.346105 46 H 5.810452 6.836006 8.392486 6.285624 3.953938 47 H 5.427315 6.972949 8.846544 7.466406 5.083486 48 H 6.717018 8.086098 9.876455 7.999764 5.623576 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213778 4.689124 0.000000 45 H 4.473072 7.183198 6.118076 1.769820 0.000000 46 H 3.387629 6.440856 6.183998 4.647815 4.310884 47 H 4.739940 6.824276 6.074693 4.784561 4.893270 48 H 3.332809 5.111113 4.706335 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113840193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715814390 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000004 -0.000004 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 -0.000001712 -0.000001764 2 9 -0.000000125 -0.000000499 -0.000000714 3 9 0.000002425 0.000001761 0.000001111 4 8 0.000000459 0.000000651 -0.000000014 5 7 -0.000000996 0.000000253 0.000000880 6 7 -0.000001345 0.000000803 0.000001372 7 7 -0.000001434 0.000001428 0.000001534 8 7 0.000000202 -0.000000685 -0.000000763 9 7 -0.000001386 0.000000550 0.000000683 10 6 -0.000001499 0.000001220 0.000001842 11 6 -0.000000991 0.000000380 0.000000884 12 6 -0.000000821 -0.000000332 0.000000282 13 6 0.000000675 -0.000000019 0.000000162 14 6 0.000000567 -0.000000322 -0.000000719 15 6 0.000001758 -0.000000375 -0.000000941 16 6 0.000000068 -0.000000781 -0.000000854 17 6 -0.000001151 -0.000001338 -0.000001351 18 6 -0.000000280 -0.000000987 -0.000001179 19 6 -0.000000837 0.000000131 0.000001062 20 6 -0.000000755 -0.000000651 -0.000000150 21 6 -0.000001207 -0.000001016 -0.000000397 22 6 -0.000001623 -0.000000647 -0.000000305 23 6 -0.000001121 0.000000032 0.000000208 24 6 -0.000000189 0.000000145 0.000000373 25 6 -0.000000008 0.000000105 -0.000000160 26 6 0.000001260 0.000000240 0.000000257 27 6 0.000001443 0.000000873 0.000000551 28 6 0.000001678 0.000001097 0.000000650 29 6 0.000001810 0.000000809 0.000000335 30 6 0.000001085 0.000000342 -0.000000286 31 6 0.000000616 -0.000000160 -0.000000279 32 1 -0.000001584 0.000001719 0.000002316 33 1 -0.000000982 0.000000197 0.000000589 34 1 0.000000251 0.000000389 0.000000337 35 1 0.000000454 -0.000000956 -0.000001169 36 1 -0.000001186 -0.000001863 -0.000001604 37 1 -0.000001602 -0.000001352 -0.000000949 38 1 -0.000001917 -0.000000837 -0.000000352 39 1 0.000000128 0.000000711 0.000000765 40 1 0.000000381 0.000000263 0.000000078 41 1 0.000001412 0.000001231 0.000000833 42 1 0.000001981 0.000000980 0.000000516 43 1 0.000000950 -0.000000076 -0.000000331 44 1 -0.000000807 -0.000000491 -0.000000228 45 1 -0.000001010 -0.000000091 -0.000000042 46 1 0.000001805 -0.000000053 -0.000000690 47 1 0.000001770 -0.000000837 -0.000001482 48 1 0.000002025 -0.000000229 -0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000093 Search for a local minimum. Step number 259 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= 1.96D-11 DEPred=-4.87D-12 R=-4.02D+00 Trust test=-4.02D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00190 0.00274 0.00306 0.00551 0.00631 Eigenvalues --- 0.00750 0.00785 0.01063 0.01407 0.01418 Eigenvalues --- 0.01577 0.01637 0.01821 0.01887 0.01918 Eigenvalues --- 0.01964 0.02072 0.02119 0.02153 0.02172 Eigenvalues --- 0.02184 0.02229 0.02252 0.02293 0.02327 Eigenvalues --- 0.02370 0.02402 0.02492 0.02613 0.02792 Eigenvalues --- 0.03109 0.03528 0.03790 0.04300 0.04487 Eigenvalues --- 0.04588 0.04932 0.05029 0.05255 0.05425 Eigenvalues --- 0.05563 0.05635 0.05776 0.06095 0.06635 Eigenvalues --- 0.07959 0.08399 0.08743 0.08909 0.11373 Eigenvalues --- 0.12043 0.12508 0.12998 0.13600 0.13854 Eigenvalues --- 0.13988 0.14401 0.14672 0.14800 0.15145 Eigenvalues --- 0.15317 0.15367 0.15781 0.16089 0.16297 Eigenvalues --- 0.16931 0.18080 0.18360 0.19477 0.19693 Eigenvalues --- 0.20412 0.20739 0.20947 0.21660 0.21908 Eigenvalues --- 0.22392 0.22633 0.22823 0.23364 0.23588 Eigenvalues --- 0.24386 0.24527 0.25476 0.25629 0.26901 Eigenvalues --- 0.27886 0.29063 0.29178 0.29529 0.30483 Eigenvalues --- 0.32695 0.33916 0.34897 0.35354 0.35559 Eigenvalues --- 0.35800 0.36941 0.38105 0.39267 0.40668 Eigenvalues --- 0.41045 0.41305 0.41444 0.42351 0.42669 Eigenvalues --- 0.44016 0.44792 0.45138 0.45500 0.46286 Eigenvalues --- 0.46924 0.47613 0.47744 0.47989 0.48476 Eigenvalues --- 0.48850 0.49036 0.49516 0.50327 0.51143 Eigenvalues --- 0.51788 0.52736 0.53544 0.54663 0.54833 Eigenvalues --- 0.55579 0.57120 0.58501 0.59399 0.60013 Eigenvalues --- 0.61247 0.63230 0.63430 0.63778 0.66720 Eigenvalues --- 0.70120 0.74035 1.33448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-8.04735612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90134279D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 -0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78369 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.532859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904998 8.064258 6.675680 2 9 0 -1.752087 11.004198 3.035851 3 9 0 2.296317 9.258788 -0.100031 4 8 0 1.182298 8.323107 4.443768 5 7 0 1.088871 11.261551 5.002157 6 7 0 2.345381 11.047030 5.440346 7 7 0 2.230180 12.965972 4.247758 8 7 0 -0.469177 7.321270 6.504811 9 7 0 3.560773 4.031860 12.060178 10 6 0 2.985821 12.095765 4.963101 11 6 0 1.043368 12.403344 4.290505 12 6 0 0.041207 10.303146 5.229382 13 6 0 0.060701 9.131445 4.219258 14 6 0 -1.251241 8.299385 4.378404 15 6 0 -1.236365 7.070977 3.468124 16 6 0 -1.416648 7.872527 5.805724 17 6 0 -2.172765 7.350929 8.051044 18 6 0 -0.872586 7.022499 7.785898 19 6 0 2.813049 4.542571 11.337326 20 6 0 0.073906 6.393684 8.712180 21 6 0 -0.174362 6.353312 10.086973 22 6 0 0.717540 5.746426 10.949451 23 6 0 1.888253 5.170110 10.448213 24 6 0 2.150199 5.213593 9.076944 25 6 0 1.249506 5.820110 8.221398 26 6 0 0.169080 9.642183 2.794994 27 6 0 1.207093 9.217000 1.972981 28 6 0 1.289289 9.684018 0.674068 29 6 0 0.369478 10.570372 0.144970 30 6 0 -0.666695 11.007042 0.957909 31 6 0 -0.744668 10.537903 2.253327 32 1 0 4.037238 12.242226 5.144329 33 1 0 0.133761 12.770099 3.844091 34 1 0 1.064419 7.914943 5.314800 35 1 0 -2.087819 8.945207 4.109637 36 1 0 -2.732576 7.191858 8.956073 37 1 0 -1.064062 6.817158 10.490092 38 1 0 0.522153 5.721130 12.011688 39 1 0 3.056758 4.769697 8.691768 40 1 0 1.444451 5.849708 7.159628 41 1 0 1.945717 8.532844 2.358653 42 1 0 0.472462 10.911533 -0.874152 43 1 0 -1.409208 11.707131 0.604459 44 1 0 -0.910994 10.826167 5.183061 45 1 0 0.174136 9.901057 6.231359 46 1 0 -0.369854 6.454997 3.699077 47 1 0 -2.138621 6.477997 3.608784 48 1 0 -1.178038 7.372882 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664164 4.216764 4.771022 0.000000 5 N 5.382783 3.464627 5.612603 2.992487 0.000000 6 N 6.163558 4.751071 5.822027 3.125010 1.347904 7 N 7.502776 4.601709 5.714093 4.763682 2.185579 8 N 2.552343 5.219531 7.417943 2.824703 4.495698 9 N 9.330555 12.580877 13.296252 9.059892 10.401653 10 C 7.340825 5.230066 5.844584 4.213709 2.072644 11 C 6.332955 3.368433 5.543909 4.085477 1.346184 12 C 3.972973 2.918725 5.880379 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060932 5.793272 2.434532 3.826175 15 C 3.749582 3.990371 5.477051 2.893034 5.031987 16 C 1.734580 4.194291 7.112368 2.968580 4.290551 17 C 1.713660 6.218963 9.489607 5.021356 5.935229 18 C 2.539399 6.260224 8.788107 4.133276 5.437471 19 C 8.174918 11.467676 12.382361 8.029505 9.394245 20 C 3.976433 7.537361 9.529061 4.813580 6.204076 21 C 4.692615 8.592921 10.877550 6.129142 7.179270 22 C 6.063023 9.816735 11.701294 7.012788 8.119408 23 C 6.751545 10.110973 11.320303 6.818587 8.210005 24 C 6.280715 9.233296 10.030047 5.663235 7.369403 25 C 4.968436 7.923020 9.064575 4.532108 6.324445 26 C 5.196107 2.367273 3.612935 2.342014 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656511 28 C 7.499000 4.070732 1.339461 4.009260 4.610979 29 C 7.723533 3.611985 2.343712 4.918388 4.958581 30 C 6.809029 2.344339 3.599315 4.772159 4.416190 31 C 5.508462 1.358186 4.052408 3.662861 3.382544 32 H 8.245913 6.284480 6.279731 4.899077 3.110434 33 H 6.276694 2.707043 5.706316 4.608121 2.128161 34 H 4.198876 4.761283 5.713483 0.969119 3.361269 35 H 2.833448 2.346311 6.086073 3.345493 4.031551 36 H 2.447652 7.109453 10.562906 6.080038 6.841002 37 H 4.415206 8.577318 11.375606 6.623598 7.382762 38 H 6.760814 10.660611 12.741916 8.029912 8.952707 39 H 7.103610 9.694503 9.900805 5.846865 7.722045 40 H 4.904707 7.334314 8.065368 3.682706 5.836879 41 H 6.510432 4.498882 2.587479 2.230359 3.894629 42 H 8.747238 4.499481 2.580169 5.956852 5.918909 43 H 7.236548 2.554084 4.496844 5.736533 5.077272 44 H 3.719153 2.312930 6.376095 3.345704 2.054689 45 H 3.612799 3.890826 6.708402 2.588783 2.049054 46 H 4.228101 4.800590 5.422448 2.540390 5.189302 47 H 3.536864 4.578663 6.415356 3.889748 5.936378 48 H 4.640892 3.726990 4.690213 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789166 6.651577 0.000000 9 N 9.721727 11.942476 7.610704 0.000000 10 C 1.318245 1.356455 6.091771 10.757585 0.000000 11 C 2.203851 1.314115 5.746166 11.695593 2.078488 12 C 2.430450 3.584108 3.283108 9.918475 3.457620 13 C 3.221845 4.405797 2.963319 9.986806 4.230463 14 C 4.648974 5.823606 2.467781 10.018828 5.719008 15 C 5.703295 6.883003 3.142085 10.299135 6.731293 16 C 4.935973 6.455214 1.300119 8.868125 6.158529 17 C 6.394572 8.085766 2.300854 7.743567 7.658972 18 C 5.661606 7.580928 1.375931 6.846025 6.970905 19 C 8.792103 11.025216 6.468954 1.158634 9.884904 20 C 6.125205 8.232591 2.455164 5.380107 7.419472 21 C 7.069033 9.143605 3.722330 4.820157 8.319650 22 C 7.816425 9.966073 4.862432 3.501061 9.016406 23 C 7.734720 9.966846 5.073005 2.586768 8.902572 24 C 6.876913 9.133828 4.233119 3.505124 8.061405 25 C 6.021286 8.234979 2.855525 4.824523 7.281149 26 C 3.702401 4.172077 4.422302 11.350020 4.319118 27 C 4.082565 4.502900 5.190487 11.583481 4.515748 28 C 5.068584 4.942444 6.532407 12.913173 5.204858 29 C 5.672072 5.102351 7.190799 13.960970 5.690910 30 C 5.400597 4.801292 6.662737 13.776249 5.528812 31 C 4.468188 4.327008 5.338328 12.531550 4.866863 32 H 2.092486 2.143154 6.809882 10.745515 1.076928 33 H 3.226183 2.143895 6.093661 12.474186 3.137061 34 H 3.386236 5.292492 2.029899 8.173753 4.614623 35 H 5.083475 5.901758 3.315726 10.920563 6.032930 36 H 7.280682 8.951958 3.338923 7.695928 8.525971 37 H 7.417280 9.360912 4.060847 5.622469 8.649443 38 H 8.652855 10.755636 5.819697 3.476952 9.817749 39 H 7.105119 9.360095 4.870884 3.484914 8.220660 40 H 5.547951 7.729008 2.501250 5.639041 6.798071 41 H 3.997211 4.827241 4.948762 10.816046 4.534244 42 H 6.587797 5.791740 8.259890 14.972123 6.464743 43 H 6.157798 5.301269 7.411720 14.657558 6.202022 44 H 3.273982 3.914145 3.771807 10.651481 4.104318 45 H 2.579391 4.189951 2.672813 8.938228 3.785603 46 H 5.611710 7.032355 2.938101 9.551411 6.684053 47 H 6.658601 7.847836 3.447481 10.482974 7.723561 48 H 5.917152 6.798897 4.142324 11.246168 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477773 17 C 7.071921 4.645323 4.779246 3.903468 4.685977 18 C 6.696428 4.258338 4.247305 3.658529 4.333343 19 C 10.704261 8.841624 8.905059 8.891496 9.204072 20 C 7.523768 5.235919 5.261355 4.916231 5.447538 21 C 8.466687 6.264491 6.496411 6.126551 6.741815 22 C 9.421373 7.344407 7.562095 7.319314 7.844899 23 C 9.536817 7.549559 7.604735 7.516074 7.880240 24 C 8.707904 6.719757 6.581237 6.570250 6.810107 25 C 7.670293 5.523565 5.328726 5.212403 5.507980 26 C 3.259593 2.525762 1.516947 2.515473 3.006573 27 C 3.943415 3.625349 2.523350 3.559702 3.579296 28 C 4.531427 4.763603 3.792511 4.700383 4.584066 29 C 4.582508 5.102002 4.331937 5.070115 5.086044 30 C 3.997522 4.386580 3.831889 4.401464 4.703011 31 C 3.290447 3.087008 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132792 6.640831 7.573795 33 H 1.077581 2.830805 3.658674 4.710733 5.873550 34 H 4.603843 2.599572 1.920297 2.527235 3.068567 35 H 4.668594 2.762351 2.159362 1.090497 2.156212 36 H 7.948890 5.591261 5.831106 4.937208 5.689538 37 H 8.607067 6.406933 6.778227 6.291642 7.028666 38 H 10.224496 8.199138 8.518518 8.249810 8.826492 39 H 9.038663 7.190322 6.928531 7.044335 7.142356 40 H 7.165394 5.052530 4.618477 4.582890 4.722868 41 H 4.418943 3.873269 2.715411 3.788725 3.673368 42 H 5.406027 6.148923 5.411201 6.114230 6.043618 43 H 4.481828 5.046265 4.675635 5.087272 5.452006 44 H 2.665273 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142461 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193557 5.732098 10.294079 6.750919 27 C 4.835447 7.200591 6.552168 10.588689 7.394054 28 C 6.077622 8.476373 7.895284 11.935719 8.770103 29 C 6.520180 8.906953 8.515510 12.945048 9.535679 30 C 5.821419 8.120836 7.908250 12.713391 9.053192 31 C 4.491694 6.768293 6.556201 11.450781 7.717604 32 H 7.019728 8.422464 7.637395 9.956733 7.914734 33 H 5.498907 7.237812 7.041697 11.446370 8.022503 34 H 2.529526 4.276038 3.264165 7.120493 3.851952 35 H 2.116087 4.252485 4.323019 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927952 37 H 4.814709 2.731865 2.718730 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161831 5.866957 4.619032 2.666451 3.396344 40 H 3.756427 4.016533 2.671388 4.586374 2.141196 41 H 4.860433 7.124754 6.299124 9.863626 6.960387 42 H 7.577931 9.966657 9.588025 13.970047 10.605073 43 H 6.461996 8.660897 8.591089 13.577658 9.806502 44 H 3.060618 4.679174 4.609135 9.551285 5.750793 45 H 2.612794 3.914377 3.434868 7.857999 4.297231 46 H 2.746476 4.795081 4.156550 8.493003 5.033079 47 H 2.700464 4.527344 4.398591 9.380579 5.563006 48 H 3.426835 5.714413 5.382092 10.168004 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006721 9.053889 9.029217 7.937263 6.724688 27 C 8.714700 9.636470 9.416520 8.208715 7.112199 28 C 10.091514 11.018848 10.782766 9.556893 8.479007 29 C 10.813084 11.837584 11.731425 10.566277 9.411064 30 C 10.258626 11.376339 11.430810 10.364250 9.128766 31 C 8.899554 10.035879 10.144044 9.126351 7.864616 32 H 8.766219 9.322834 9.097480 8.272125 7.647442 33 H 8.957883 10.007943 10.220201 9.410078 8.289033 34 H 5.171741 6.047485 5.879178 4.757093 3.587603 35 H 6.790272 8.055141 8.380815 7.520631 6.149029 36 H 2.920027 4.238647 5.259849 5.269690 4.275327 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304939 9.114513 8.760837 7.496311 6.497339 42 H 11.888735 12.904882 12.773580 11.589031 10.452532 43 H 10.959301 12.127321 12.268063 11.252485 9.987169 44 H 6.678129 7.855389 8.218795 7.485600 6.241783 45 H 5.251067 6.310043 6.565205 5.828765 4.665920 46 H 6.391696 7.365624 7.231931 6.067389 4.845286 47 H 6.770583 7.910641 8.043884 7.063531 5.760940 48 H 7.795468 8.883879 8.868127 7.746126 6.474169 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219411 5.217199 5.837712 6.421928 6.417070 33 H 3.299350 4.156634 4.572546 4.310204 3.475507 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939438 4.025437 36 H 7.237582 8.269568 9.538231 9.933409 9.099127 37 H 8.289508 9.135566 10.493401 11.097891 10.419959 38 H 10.022314 10.652037 12.034725 12.820197 12.310169 39 H 8.176292 8.266913 9.568595 10.673193 10.610427 40 H 5.921104 6.188400 7.535814 8.523242 8.337647 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236073 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356482 3.618678 4.725464 5.487677 5.321957 47 H 3.999977 4.622964 5.535495 5.919130 5.450317 48 H 2.664986 3.048437 3.806708 4.220468 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842023 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252817 5.157679 0.000000 35 H 2.790452 7.032585 4.431223 3.528522 0.000000 36 H 7.750780 9.266390 8.091046 5.310262 5.194024 37 H 9.043796 9.166886 9.002312 5.702561 6.803446 38 H 10.955901 10.101541 10.795761 7.067898 8.924631 39 H 9.443334 8.329727 9.800526 5.026519 8.055897 40 H 7.130442 7.186672 7.784761 2.795176 5.600133 41 H 3.357011 5.088611 4.841904 3.145996 4.416492 42 H 3.376704 7.120428 5.082401 6.901674 5.937982 43 H 2.127786 7.110592 3.742441 6.533516 4.513868 44 H 2.948577 5.147011 2.581323 3.520630 2.464786 45 H 4.132132 4.646102 3.732570 2.361638 3.245273 46 H 4.347505 7.416416 6.336811 2.607517 3.053049 47 H 4.501467 8.586354 6.694000 3.903175 2.518047 48 H 3.199104 7.636115 5.733033 3.698601 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838701 10.154474 7.450102 5.522666 42 H 10.988247 12.176652 13.891999 11.657940 9.545075 43 H 9.585845 11.034341 13.026405 11.553242 9.242457 44 H 5.546347 6.652830 8.645545 8.045800 5.849793 45 H 4.817966 5.401886 7.141787 6.379184 4.346126 46 H 5.810458 6.836005 8.392482 6.285608 3.953921 47 H 5.427326 6.972955 8.846545 7.466389 5.083468 48 H 6.717024 8.086099 9.876451 7.999751 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689127 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387633 6.440857 6.183997 4.647813 4.310883 47 H 4.739942 6.824274 6.074690 4.784558 4.893270 48 H 3.332809 5.111112 4.706334 4.428246 4.766200 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115469535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717443705 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000409 -0.000001674 -0.000001671 2 9 0.000000059 -0.000000554 -0.000000680 3 9 0.000002394 0.000001720 0.000001079 4 8 0.000000585 0.000000571 0.000000242 5 7 -0.000001206 0.000000272 0.000000793 6 7 -0.000001021 0.000000918 0.000001426 7 7 -0.000001368 0.000001024 0.000001655 8 7 0.000000154 -0.000000569 -0.000000546 9 7 -0.000001218 0.000000445 0.000000927 10 6 -0.000001392 0.000001343 0.000001738 11 6 -0.000001081 0.000000621 0.000000888 12 6 -0.000000763 -0.000000200 0.000000173 13 6 0.000000385 0.000000132 0.000000032 14 6 0.000000659 -0.000000541 -0.000000826 15 6 0.000001655 -0.000000403 -0.000001027 16 6 0.000000032 -0.000000753 -0.000000979 17 6 -0.000000802 -0.000001518 -0.000001439 18 6 -0.000000463 -0.000000886 -0.000000803 19 6 -0.000001108 0.000000285 0.000000644 20 6 -0.000000590 -0.000000651 -0.000000370 21 6 -0.000001269 -0.000000952 -0.000000600 22 6 -0.000001494 -0.000000645 -0.000000262 23 6 -0.000000961 -0.000000045 0.000000220 24 6 -0.000000316 0.000000310 0.000000389 25 6 -0.000000160 0.000000018 0.000000094 26 6 0.000000836 0.000000247 0.000000101 27 6 0.000001412 0.000000917 0.000000528 28 6 0.000001831 0.000001185 0.000000609 29 6 0.000001708 0.000000786 0.000000317 30 6 0.000001099 0.000000259 -0.000000176 31 6 0.000000655 0.000000023 -0.000000204 32 1 -0.000001568 0.000001702 0.000002374 33 1 -0.000001110 0.000000119 0.000000544 34 1 0.000000335 0.000000320 0.000000370 35 1 0.000000472 -0.000000909 -0.000001128 36 1 -0.000001115 -0.000001917 -0.000001724 37 1 -0.000001690 -0.000001402 -0.000000950 38 1 -0.000001962 -0.000000903 -0.000000329 39 1 0.000000122 0.000000746 0.000000779 40 1 0.000000382 0.000000256 0.000000129 41 1 0.000001521 0.000001180 0.000000809 42 1 0.000002042 0.000001003 0.000000457 43 1 0.000000967 -0.000000067 -0.000000371 44 1 -0.000000880 -0.000000502 -0.000000269 45 1 -0.000001005 -0.000000173 0.000000118 46 1 0.000001831 -0.000000064 -0.000000643 47 1 0.000001804 -0.000000857 -0.000001517 48 1 0.000002012 -0.000000217 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000034 Search for a local minimum. Step number 260 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 162 163 166 168 169 171 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 196 198 199 200 202 204 205 206 207 208 209 210 211 213 215 216 217 220 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 253 254 255 256 257 258 259 260 DE= -8.19D-12 DEPred=-8.53D-12 R= 9.59D-01 Trust test= 9.59D-01 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00000 0.00083 0.00260 0.00370 0.00451 Eigenvalues --- 0.00610 0.00663 0.00765 0.01014 0.01197 Eigenvalues --- 0.01398 0.01578 0.01655 0.01733 0.01892 Eigenvalues --- 0.01927 0.01950 0.02001 0.02102 0.02120 Eigenvalues --- 0.02155 0.02178 0.02216 0.02235 0.02260 Eigenvalues --- 0.02320 0.02362 0.02420 0.02446 0.02789 Eigenvalues --- 0.02921 0.03437 0.03588 0.04056 0.04180 Eigenvalues --- 0.04375 0.04633 0.04917 0.05207 0.05339 Eigenvalues --- 0.05463 0.05546 0.05767 0.06155 0.06763 Eigenvalues --- 0.07499 0.07768 0.08290 0.08847 0.10859 Eigenvalues --- 0.11510 0.11958 0.12893 0.13037 0.13620 Eigenvalues --- 0.13926 0.14438 0.14586 0.14894 0.15119 Eigenvalues --- 0.15147 0.15351 0.15675 0.15944 0.16626 Eigenvalues --- 0.17481 0.17620 0.18339 0.18638 0.19488 Eigenvalues --- 0.19784 0.20189 0.20789 0.21390 0.21845 Eigenvalues --- 0.21876 0.22372 0.22671 0.22906 0.23677 Eigenvalues --- 0.23869 0.24424 0.24878 0.25770 0.26478 Eigenvalues --- 0.26728 0.27539 0.28201 0.29229 0.29386 Eigenvalues --- 0.31145 0.32568 0.34253 0.34669 0.35612 Eigenvalues --- 0.36084 0.36705 0.37458 0.37918 0.39913 Eigenvalues --- 0.40389 0.41027 0.41858 0.42579 0.42738 Eigenvalues --- 0.44057 0.45144 0.45578 0.45888 0.46611 Eigenvalues --- 0.46735 0.47317 0.47582 0.48286 0.48442 Eigenvalues --- 0.48819 0.49295 0.49439 0.50131 0.50631 Eigenvalues --- 0.51832 0.52009 0.53300 0.54637 0.56162 Eigenvalues --- 0.57044 0.57946 0.58492 0.59554 0.60564 Eigenvalues --- 0.62337 0.63159 0.63697 0.66438 0.67370 Eigenvalues --- 0.70334 0.74433 1.32019 Eigenvalue 1 is 2.58D-08 Eigenvector: D63 D67 D65 D76 D75 1 0.27370 0.27066 0.26574 -0.24208 -0.20567 D19 D17 D64 D74 D68 1 0.18133 0.17835 0.17611 -0.17324 0.17307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.54920223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 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1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88672 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 -0.00000 0.00000 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0.00000 0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.661384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904995 8.064263 6.675675 2 9 0 -1.752088 11.004212 3.035860 3 9 0 2.296293 9.258796 -0.100048 4 8 0 1.182296 8.323109 4.443756 5 7 0 1.088876 11.261534 5.002173 6 7 0 2.345379 11.047007 5.440378 7 7 0 2.230209 12.965941 4.247775 8 7 0 -0.469178 7.321257 6.504800 9 7 0 3.560777 4.031903 12.060200 10 6 0 2.985834 12.095731 4.963132 11 6 0 1.043392 12.403323 4.290512 12 6 0 0.041201 10.303138 5.229385 13 6 0 0.060696 9.131444 4.219253 14 6 0 -1.251242 8.299377 4.378395 15 6 0 -1.236359 7.070969 3.468113 16 6 0 -1.416649 7.872518 5.805715 17 6 0 -2.172762 7.350933 8.051038 18 6 0 -0.872585 7.022493 7.785890 19 6 0 2.813053 4.542603 11.337338 20 6 0 0.073907 6.393682 8.712176 21 6 0 -0.174367 6.353309 10.086967 22 6 0 0.717536 5.746433 10.949448 23 6 0 1.888257 5.170128 10.448217 24 6 0 2.150209 5.213612 9.076951 25 6 0 1.249514 5.820119 8.221399 26 6 0 0.169071 9.642188 2.794990 27 6 0 1.207080 9.217004 1.972971 28 6 0 1.289271 9.684028 0.674059 29 6 0 0.369460 10.570386 0.144968 30 6 0 -0.666707 11.007058 0.957913 31 6 0 -0.744674 10.537914 2.253330 32 1 0 4.037251 12.242184 5.144370 33 1 0 0.133794 12.770083 3.844084 34 1 0 1.064419 7.914935 5.314785 35 1 0 -2.087824 8.945194 4.109628 36 1 0 -2.732569 7.191872 8.956070 37 1 0 -1.064074 6.817146 10.490080 38 1 0 0.522144 5.721136 12.011685 39 1 0 3.056773 4.769724 8.691778 40 1 0 1.444463 5.849718 7.159630 41 1 0 1.945703 8.532844 2.358637 42 1 0 0.472442 10.911550 -0.874154 43 1 0 -1.409218 11.707151 0.604471 44 1 0 -0.910996 10.826165 5.183059 45 1 0 0.174120 9.901042 6.231360 46 1 0 -0.369844 6.454995 3.699067 47 1 0 -2.138612 6.477984 3.608773 48 1 0 -1.178034 7.372876 2.423907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818791 0.000000 3 F 8.625006 5.410156 0.000000 4 O 4.664162 4.216764 4.771022 0.000000 5 N 5.382765 3.464632 5.612617 2.992474 0.000000 6 N 6.163533 4.751082 5.822064 3.125002 1.347904 7 N 7.502764 4.601718 5.714092 4.763656 2.185580 8 N 2.552344 5.219537 7.417945 2.824708 4.495688 9 N 9.330553 12.580872 13.296276 9.059902 10.401615 10 C 7.340804 5.230076 5.844609 4.213689 2.072645 11 C 6.332946 3.368438 5.543900 4.085454 1.346184 12 C 3.972957 2.918723 5.880387 2.416573 1.437975 13 C 3.996024 2.862493 4.865231 1.400641 2.491466 14 C 2.840365 3.060944 5.793266 2.434531 3.826176 15 C 3.749590 3.990391 5.477042 2.893031 5.031987 16 C 1.734580 4.194296 7.112365 2.968582 4.290544 17 C 1.713660 6.218957 9.489605 5.021357 5.935205 18 C 2.539399 6.260223 8.788109 4.133279 5.437451 19 C 8.174917 11.467670 12.382379 8.029512 9.394208 20 C 3.976434 7.537361 9.529069 4.813587 6.204052 21 C 4.692612 8.592917 10.877559 6.129149 7.179247 22 C 6.063019 9.816729 11.701305 7.012795 8.119380 23 C 6.751545 10.110969 11.320318 6.818594 8.209972 24 C 6.280718 9.233296 10.030063 5.663242 7.369369 25 C 4.968439 7.923021 9.064587 4.532115 6.324415 26 C 5.196099 2.367273 3.612936 2.342013 2.887902 27 C 6.352432 3.616700 2.342123 2.627631 3.656520 28 C 7.498993 4.070731 1.339462 4.009260 4.610993 29 C 7.723525 3.611984 2.343712 4.918388 4.958597 30 C 6.809021 2.344338 3.599315 4.772158 4.416204 31 C 5.508454 1.358186 4.052408 3.662860 3.382554 32 H 8.245889 6.284492 6.279765 4.899059 3.110436 33 H 6.276694 2.707042 5.706287 4.608095 2.128161 34 H 4.198876 4.761286 5.713484 0.969120 3.361257 35 H 2.833444 2.346327 6.086066 3.345492 4.031562 36 H 2.447652 7.109443 10.562903 6.080037 6.840972 37 H 4.415199 8.577312 11.375611 6.623604 7.382744 38 H 6.760808 10.660603 12.741927 8.029919 8.952679 39 H 7.103614 9.694504 9.900823 5.846871 7.722008 40 H 4.904712 7.334318 8.065379 3.682711 5.836850 41 H 6.510426 4.498883 2.587479 2.230359 3.894635 42 H 8.747230 4.499480 2.580168 5.956852 5.918926 43 H 7.236539 2.554082 4.496844 5.736533 5.077286 44 H 3.719144 2.312921 6.376094 3.345704 2.054691 45 H 3.612772 3.890821 6.708414 2.588788 2.049053 46 H 4.228111 4.800606 5.422440 2.540384 5.189294 47 H 3.536878 4.578687 6.415345 3.889744 5.936379 48 H 4.640898 3.727013 4.690201 3.248675 5.187291 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789148 6.651565 0.000000 9 N 9.721672 11.942421 7.610706 0.000000 10 C 1.318245 1.356455 6.091753 10.757520 0.000000 11 C 2.203850 1.314115 5.746159 11.695552 2.078487 12 C 2.430451 3.584109 3.283106 9.918459 3.457621 13 C 3.221848 4.405788 2.963321 9.986807 4.230459 14 C 4.648974 5.823605 2.467781 10.018831 5.719006 15 C 5.703293 6.882998 3.142082 10.299145 6.731287 16 C 4.935960 6.455208 1.300120 8.868127 6.158517 17 C 6.394536 8.085745 2.300854 7.743565 7.658941 18 C 5.661574 7.580908 1.375932 6.846024 6.970875 19 C 8.792049 11.025164 6.468955 1.158634 9.884842 20 C 6.125167 8.232563 2.455166 5.380104 7.419434 21 C 7.068996 9.143580 3.722332 4.820152 8.319613 22 C 7.816381 9.966038 4.862433 3.501057 9.016360 23 C 7.734670 9.966801 5.073006 2.586767 8.902517 24 C 6.876863 9.133780 4.233121 3.505126 8.061348 25 C 6.021242 8.234940 2.855526 4.824524 7.281100 26 C 3.702419 4.172074 4.422305 11.350025 4.319128 27 C 4.082591 4.502894 5.190489 11.583495 4.515761 28 C 5.068617 4.942445 6.532410 12.913189 5.204881 29 C 5.672107 5.102362 7.190801 13.960981 5.690940 30 C 5.400625 4.801305 6.662740 13.776253 5.528837 31 C 4.468208 4.327015 5.338332 12.531551 4.866879 32 H 2.092486 2.143154 6.809860 10.745437 1.076928 33 H 3.226183 2.143895 6.093660 12.474155 3.137061 34 H 3.386223 5.292470 2.029904 8.173760 4.614602 35 H 5.083483 5.901771 3.315726 10.920564 6.032939 36 H 7.280640 8.951932 3.338923 7.695923 8.525933 37 H 7.417249 9.360895 4.060848 5.622464 8.649414 38 H 8.652812 10.755602 5.819698 3.476945 9.817705 39 H 7.105066 9.360040 4.870885 3.484919 8.220597 40 H 5.547908 7.728966 2.501250 5.639044 6.798022 41 H 3.997234 4.827228 4.948764 10.816064 4.534250 42 H 6.587834 5.791754 8.259892 14.972136 6.464776 43 H 6.157824 5.301288 7.411723 14.657558 6.202049 44 H 3.273983 3.914150 3.771814 10.651469 4.104321 45 H 2.579389 4.189954 2.672807 8.938210 3.785604 46 H 5.611700 7.032338 2.938098 9.551424 6.684036 47 H 6.658597 7.847834 3.447476 10.482984 7.723556 48 H 5.917159 6.798896 4.142322 11.246180 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417011 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857270 3.896300 2.547964 1.528993 0.000000 16 C 5.373624 2.892299 2.506851 1.498937 2.477775 17 C 7.071906 4.645306 4.779239 3.903467 4.685983 18 C 6.696414 4.258327 4.247303 3.658530 4.333345 19 C 10.704222 8.841607 8.905058 8.891498 9.204079 20 C 7.523749 5.235909 5.261356 4.916234 5.447542 21 C 8.466670 6.264481 6.496411 6.126552 6.741816 22 C 9.421348 7.344393 7.562094 7.319314 7.844902 23 C 9.536784 7.549544 7.604735 7.516076 7.880246 24 C 8.707869 6.719743 6.581238 6.570254 6.810116 25 C 7.670263 5.523552 5.328728 5.212407 5.507987 26 C 3.259585 2.525764 1.516948 2.515472 3.006575 27 C 3.943402 3.625354 2.523351 3.559698 3.579289 28 C 4.531419 4.763609 3.792512 4.700379 4.584061 29 C 4.582509 5.102007 4.331938 5.070114 5.086046 30 C 3.997526 4.386583 3.831889 4.401466 4.703020 31 C 3.290448 3.087009 2.547868 3.127868 3.706367 32 H 3.117407 4.442470 5.132790 6.640828 7.573788 33 H 1.077581 2.830804 3.658659 4.710734 5.873548 34 H 4.603825 2.599573 1.920298 2.527233 3.068559 35 H 4.668607 2.762357 2.159362 1.090497 2.156212 36 H 7.948871 5.591240 5.831099 4.937207 5.689546 37 H 8.607057 6.406925 6.778227 6.291641 7.028665 38 H 10.224472 8.199124 8.518517 8.249809 8.826494 39 H 9.038622 7.190307 6.928533 7.044340 7.142366 40 H 7.165363 5.052518 4.618479 4.582895 4.722876 41 H 4.418927 3.873275 2.715412 3.788718 3.673355 42 H 5.406029 6.148928 5.411202 6.114229 6.043620 43 H 4.481837 5.046266 4.675636 5.087276 5.452019 44 H 2.665277 1.087374 2.178345 2.673557 4.141062 45 H 3.283890 1.087797 2.157249 2.833808 4.199321 46 H 6.142447 4.161615 2.760315 2.154088 1.087940 47 H 6.760145 4.691457 3.500070 2.167306 1.088796 48 H 5.807267 4.235997 2.801835 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598851 5.687404 0.000000 20 C 3.585558 2.530010 1.466034 4.221480 0.000000 21 C 4.709605 3.022224 2.496051 3.710359 1.397612 22 C 5.960955 4.396478 3.763631 2.447623 2.416315 23 C 6.306992 5.195599 4.259283 1.428135 2.793348 24 C 5.522069 4.930387 3.751823 2.449279 2.415917 25 C 4.142017 3.752917 2.477636 3.712920 1.397100 26 C 3.835454 6.193551 5.732097 10.294082 6.750921 27 C 4.835445 7.200587 6.552169 10.588699 7.394059 28 C 6.077620 8.476369 7.895285 11.935732 8.770109 29 C 6.520179 8.906948 8.515510 12.945056 9.535683 30 C 5.821420 8.120829 7.908249 12.713393 9.053194 31 C 4.491695 6.768287 6.556201 11.450781 7.717605 32 H 7.019713 8.422429 7.637361 9.956659 7.914689 33 H 5.498910 7.237807 7.041691 11.446340 8.022493 34 H 2.529527 4.276039 3.264168 7.120498 3.851959 35 H 2.116086 4.252482 4.323018 9.779632 5.689178 36 H 3.481331 1.075997 2.203985 6.591130 2.927952 37 H 4.814707 2.731857 2.718728 4.574222 2.152967 38 H 6.848462 5.060185 4.636393 2.663071 3.397057 39 H 6.161834 5.866960 4.619033 2.666453 3.396343 40 H 3.756430 4.016537 2.671389 4.586375 2.141196 41 H 4.860431 7.124752 6.299126 9.863640 6.960395 42 H 7.577930 9.966652 9.588025 13.970057 10.605078 43 H 6.461997 8.660889 8.591087 13.577657 9.806503 44 H 3.060623 4.679166 4.609134 9.551274 5.750791 45 H 2.612782 3.914351 3.434851 7.857980 4.297216 46 H 2.746478 4.795088 4.156553 8.493013 5.033084 47 H 2.700464 4.527353 4.398593 9.380586 5.563008 48 H 3.426836 5.714418 5.382094 10.168012 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405169 1.397837 0.000000 24 C 2.778974 2.417168 1.396740 0.000000 25 C 2.406672 2.780410 2.406075 1.382415 0.000000 26 C 8.006722 9.053890 9.029220 7.937268 6.724692 27 C 8.714705 9.636476 9.416529 8.208725 7.112207 28 C 10.091519 11.018855 10.782776 9.556904 8.479017 29 C 10.813086 11.837588 11.731431 10.566286 9.411072 30 C 10.258625 11.376338 11.430812 10.364255 9.128771 31 C 8.899553 10.035877 10.144044 9.126354 7.864619 32 H 8.766175 9.322780 9.097414 8.272057 7.647385 33 H 8.957876 10.007928 10.220178 9.410052 8.289012 34 H 5.171748 6.047492 5.879184 4.757097 3.587606 35 H 6.790270 8.055139 8.380815 7.520633 6.149031 36 H 2.920020 4.238641 5.259847 5.269692 4.275329 37 H 1.081307 2.128751 3.380929 3.860035 3.390231 38 H 2.142267 1.080354 2.148093 3.394236 3.860716 39 H 3.859347 3.394564 2.147285 1.080395 2.142609 40 H 3.382827 3.860287 3.387271 2.139820 1.079924 41 H 8.304948 9.114523 8.760849 7.496323 6.497349 42 H 11.888738 12.904886 12.773588 11.589041 10.452540 43 H 10.959298 12.127317 12.268063 11.252488 9.987172 44 H 6.678126 7.855383 8.218787 7.485594 6.241779 45 H 5.251053 6.310027 6.565188 5.828749 4.665904 46 H 6.391699 7.365629 7.231939 6.067399 4.845295 47 H 6.770583 7.910642 8.043889 7.063539 5.760946 48 H 7.795470 8.883882 8.868134 7.746135 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398947 1.382765 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384856 1.379956 32 H 5.219423 5.217217 5.837743 6.421964 6.417100 33 H 3.299328 4.156606 4.572518 4.310181 3.475491 34 H 3.183460 3.589354 4.971578 5.853324 5.616080 35 H 2.703267 3.936442 4.873785 4.939435 4.025439 36 H 7.237574 8.269563 9.538226 9.933402 9.099118 37 H 8.289507 9.135569 10.493404 11.097891 10.419955 38 H 10.022314 10.652043 12.034731 12.820199 12.310166 39 H 8.176297 8.266925 9.568609 10.673205 10.610434 40 H 5.921109 6.188408 7.535824 8.523251 8.337654 41 H 2.139501 1.078136 2.143346 3.396535 3.861145 42 H 3.894346 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875973 4.168970 5.145555 5.204551 4.236066 45 H 3.446110 4.434951 5.672235 6.126202 5.453393 46 H 3.356484 3.618673 4.725462 5.487680 5.321966 47 H 3.999979 4.622957 5.535490 5.919132 5.450328 48 H 2.664990 3.048428 3.806702 4.220470 3.951944 31 32 33 34 35 31 C 0.000000 32 H 5.842042 0.000000 33 H 2.878330 4.148060 0.000000 34 H 4.418749 5.252795 5.157663 0.000000 35 H 2.790457 7.032594 4.431238 3.528523 0.000000 36 H 7.750771 9.266346 8.091037 5.310263 5.194020 37 H 9.043793 9.166851 9.002311 5.702569 6.803442 38 H 10.955897 10.101487 10.795748 7.067905 8.924628 39 H 9.443338 8.329652 9.800494 5.026521 8.055901 40 H 7.130447 7.186615 7.784738 2.795175 5.600137 41 H 3.357011 5.088623 4.841875 3.145996 4.416485 42 H 3.376704 7.120469 5.082380 6.901674 5.937979 43 H 2.127785 7.110624 3.742433 6.533517 4.513872 44 H 2.948570 5.147014 2.581329 3.520635 2.464798 45 H 4.132132 4.646102 3.732574 2.361644 3.245271 46 H 4.347514 7.416397 6.336798 2.607505 3.053049 47 H 4.501480 8.586346 6.694005 3.903167 2.518047 48 H 3.199119 7.636116 5.733029 3.698594 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297277 0.000000 38 H 4.700320 2.456137 0.000000 39 H 6.281173 4.940365 4.283843 0.000000 40 H 4.740905 4.280254 4.940612 2.472531 0.000000 41 H 8.198205 8.838707 10.154485 7.450116 5.522675 42 H 10.988240 12.176651 13.892001 11.657952 9.545085 43 H 9.585835 11.034335 13.026399 11.553247 9.242463 44 H 5.546335 6.652829 8.645539 8.045793 5.849790 45 H 4.817935 5.401874 7.141771 6.379167 4.346111 46 H 5.810469 6.836006 8.392485 6.285619 3.953931 47 H 5.427339 6.972951 8.846545 7.466399 5.083476 48 H 6.717031 8.086098 9.876453 7.999763 5.623573 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625733 6.213776 4.689119 0.000000 45 H 4.473081 7.183206 6.118078 1.769820 0.000000 46 H 3.387620 6.440860 6.184009 4.647817 4.310876 47 H 4.739928 6.824276 6.074705 4.784568 4.893263 48 H 3.332794 5.111114 4.706350 4.428254 4.766198 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395157 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3121707654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2723681740 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000011 -0.000000 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000332 -0.000001779 -0.000001670 2 9 -0.000000175 -0.000000787 -0.000000475 3 9 0.000002100 0.000001881 0.000001435 4 8 0.000000547 0.000000036 0.000001217 5 7 -0.000000289 0.000001501 0.000000457 6 7 -0.000001202 0.000000472 0.000001169 7 7 -0.000002044 0.000000502 0.000001627 8 7 -0.000000339 -0.000000304 -0.000000365 9 7 -0.000001816 0.000000869 0.000000244 10 6 -0.000001404 0.000001310 0.000002210 11 6 -0.000001316 0.000000648 0.000000773 12 6 -0.000000736 -0.000000051 -0.000000210 13 6 0.000000811 -0.000000600 -0.000000160 14 6 0.000000110 -0.000000749 -0.000000662 15 6 0.000001949 -0.000000355 -0.000000759 16 6 0.000000606 -0.000001009 -0.000001044 17 6 -0.000000468 -0.000001576 -0.000001266 18 6 -0.000000421 -0.000000940 -0.000000887 19 6 0.000000172 -0.000000669 0.000001737 20 6 -0.000001255 -0.000000174 -0.000001511 21 6 -0.000001910 -0.000000514 -0.000000519 22 6 -0.000001624 -0.000000655 0.000000530 23 6 -0.000000999 0.000000090 0.000000074 24 6 -0.000000194 0.000000233 -0.000000323 25 6 0.000000264 -0.000000208 -0.000000155 26 6 0.000000877 0.000000693 0.000000139 27 6 0.000001461 0.000000961 0.000000199 28 6 0.000002118 0.000000641 0.000000759 29 6 0.000001858 0.000000938 0.000000355 30 6 0.000001189 0.000000247 -0.000000296 31 6 0.000000652 -0.000000158 -0.000000158 32 1 -0.000001623 0.000001666 0.000002444 33 1 -0.000001010 0.000000194 0.000000646 34 1 0.000000403 0.000000860 -0.000000430 35 1 0.000000502 -0.000000648 -0.000001236 36 1 -0.000001276 -0.000001941 -0.000001717 37 1 -0.000001695 -0.000001372 -0.000000828 38 1 -0.000001972 -0.000000922 -0.000000185 39 1 0.000000094 0.000000749 0.000000846 40 1 0.000000393 0.000000234 0.000000377 41 1 0.000001398 0.000001313 0.000000741 42 1 0.000001953 0.000000997 0.000000440 43 1 0.000000915 -0.000000055 -0.000000388 44 1 -0.000000760 -0.000000394 -0.000000083 45 1 -0.000000977 -0.000000231 0.000000146 46 1 0.000001446 0.000000091 -0.000000816 47 1 0.000001976 -0.000000740 -0.000001549 48 1 0.000002042 -0.000000295 -0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000001049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000978 RMS 0.000000216 Search for a local minimum. Step number 261 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 DE= 5.46D-12 DEPred=-2.66D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00198 0.00232 0.00279 0.00434 Eigenvalues --- 0.00598 0.00688 0.00911 0.01180 0.01320 Eigenvalues --- 0.01435 0.01531 0.01724 0.01811 0.01885 Eigenvalues --- 0.01934 0.01974 0.02058 0.02110 0.02140 Eigenvalues --- 0.02168 0.02203 0.02218 0.02241 0.02280 Eigenvalues --- 0.02308 0.02364 0.02390 0.02575 0.02798 Eigenvalues --- 0.02936 0.03211 0.03676 0.04052 0.04152 Eigenvalues --- 0.04410 0.04566 0.04723 0.05171 0.05204 Eigenvalues --- 0.05389 0.05468 0.05622 0.06110 0.06522 Eigenvalues --- 0.07874 0.08338 0.08401 0.08831 0.10475 Eigenvalues --- 0.11154 0.12223 0.12776 0.13039 0.13485 Eigenvalues --- 0.13805 0.14344 0.14610 0.14637 0.14971 Eigenvalues --- 0.15143 0.15308 0.15769 0.16211 0.16296 Eigenvalues --- 0.16843 0.17805 0.18212 0.19227 0.19247 Eigenvalues --- 0.19847 0.20407 0.20561 0.21434 0.21764 Eigenvalues --- 0.21944 0.22436 0.22675 0.23235 0.23514 Eigenvalues --- 0.24130 0.24512 0.25206 0.25450 0.27036 Eigenvalues --- 0.27538 0.28354 0.29017 0.29312 0.29568 Eigenvalues --- 0.32202 0.33144 0.33796 0.34670 0.35340 Eigenvalues --- 0.35740 0.36884 0.37143 0.38437 0.39677 Eigenvalues --- 0.40733 0.41236 0.41874 0.42207 0.42658 Eigenvalues --- 0.43399 0.44131 0.44663 0.45465 0.45835 Eigenvalues --- 0.46294 0.46671 0.47313 0.48170 0.48428 Eigenvalues --- 0.48549 0.48735 0.49393 0.49662 0.50690 Eigenvalues --- 0.51249 0.51658 0.53027 0.53471 0.54842 Eigenvalues --- 0.55399 0.57134 0.57655 0.59144 0.60004 Eigenvalues --- 0.61227 0.63108 0.63433 0.63643 0.67017 Eigenvalues --- 0.70138 0.73923 1.32214 Eigenvalue 1 is 7.28D-07 Eigenvector: D13 D16 D5 D7 D6 1 -0.23769 -0.23321 0.22977 0.21148 0.20756 D15 D14 D57 D54 D59 1 -0.19748 -0.18106 0.17400 0.16578 0.14600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.56897142D-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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00001 -0.00001 3.27787 R2 3.23835 0.00000 0.00000 -0.00001 -0.00001 3.23834 R3 2.56660 0.00000 0.00000 -0.00001 -0.00001 2.56659 R4 2.53122 -0.00000 0.00000 0.00001 0.00001 2.53122 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00001 0.00001 1.83138 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00002 -0.00002 2.71736 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00001 -0.00001 2.56332 R12 2.48332 -0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00001 -0.00001 2.45686 R14 2.60013 -0.00000 0.00000 0.00001 0.00001 2.60014 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R17 2.03633 -0.00000 0.00000 -0.00001 -0.00001 2.03632 R18 2.92365 0.00000 0.00000 0.00001 0.00001 2.92367 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00001 0.00001 2.95116 R22 2.86662 -0.00000 0.00000 -0.00001 -0.00001 2.86661 R23 2.88938 -0.00000 0.00000 -0.00001 -0.00001 2.88937 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00001 -0.00001 2.05590 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00001 -0.00001 2.77039 R32 2.69878 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64110 0.00000 0.00000 0.00001 0.00001 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00001 0.00001 2.64154 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61239 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00001 -0.00001 2.04164 R42 2.04076 -0.00000 0.00000 -0.00001 -0.00001 2.04076 R43 2.62798 -0.00000 0.00000 -0.00001 -0.00001 2.62797 R44 2.62574 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00001 -0.00001 2.03738 R47 2.61276 0.00000 0.00000 0.00001 0.00001 2.61277 R48 2.62203 0.00000 0.00000 0.00001 0.00001 2.62204 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04022 R50 2.60774 0.00000 0.00000 0.00001 0.00001 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00001 0.00001 1.56069 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00001 0.00001 1.91597 A4 2.11967 -0.00000 0.00000 -0.00001 -0.00001 2.11966 A5 2.24492 -0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00001 0.00001 1.78369 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00001 -0.00001 2.11950 A11 2.14763 0.00000 0.00000 0.00001 0.00001 2.14764 A12 1.92816 -0.00000 0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00001 0.00001 2.21825 A15 1.97405 0.00000 0.00000 0.00001 0.00001 1.97406 A16 1.88672 -0.00000 0.00000 -0.00002 -0.00002 1.88669 A17 1.87851 -0.00000 0.00000 0.00002 0.00002 1.87853 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00001 -0.00001 1.90079 A21 1.92038 -0.00000 0.00000 0.00001 0.00001 1.92039 A22 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92718 A23 1.86251 0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 0.00000 0.00000 -0.00001 -0.00001 1.90327 A25 1.93791 -0.00000 0.00000 0.00000 0.00000 1.93792 A26 1.91249 -0.00000 0.00000 0.00000 0.00000 1.91250 A27 1.93822 -0.00000 0.00000 -0.00001 -0.00001 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 -0.00000 0.00000 0.00001 0.00001 1.87951 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91402 A32 1.89513 0.00000 0.00000 -0.00001 -0.00001 1.89513 A33 1.91373 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00001 -0.00001 1.92707 A36 1.90100 -0.00000 0.00000 0.00001 0.00001 1.90100 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98504 -0.00000 0.00000 -0.00001 -0.00001 1.98503 A40 2.14216 0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 -0.00000 0.00000 0.00001 0.00001 2.15599 A42 1.92917 -0.00000 0.00000 -0.00001 -0.00001 1.92916 A43 2.11098 -0.00000 0.00000 -0.00001 -0.00001 2.11097 A44 2.24270 0.00000 0.00000 0.00002 0.00002 2.24271 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00001 -0.00001 2.08532 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 0.00000 0.00001 0.00001 2.09140 A50 2.07506 -0.00000 0.00000 -0.00001 -0.00001 2.07506 A51 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 0.00002 0.00002 2.09497 A53 2.07946 -0.00000 0.00000 -0.00002 -0.00002 2.07945 A54 2.09217 -0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 0.00000 -0.00001 -0.00001 2.10304 A56 2.08792 0.00000 0.00000 0.00001 0.00001 2.08793 A57 2.09470 0.00000 0.00000 -0.00001 -0.00001 2.09469 A58 2.09839 -0.00000 0.00000 0.00002 0.00002 2.09840 A59 2.09010 -0.00000 0.00000 -0.00001 -0.00001 2.09009 A60 2.09331 0.00000 0.00000 0.00001 0.00001 2.09332 A61 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10171 0.00000 0.00000 -0.00001 -0.00001 2.10171 A63 2.10709 0.00000 0.00000 0.00001 0.00001 2.10710 A64 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 -0.00000 0.00000 -0.00001 -0.00001 2.10060 A67 2.13658 -0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00001 0.00001 2.04601 A69 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 0.00000 0.00001 0.00001 2.08741 A71 2.10555 -0.00000 0.00000 -0.00001 -0.00001 2.10554 A72 2.07184 -0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 -0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06502 A76 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A77 2.12333 -0.00000 0.00000 -0.00000 -0.00000 2.12333 A78 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 -0.00001 -0.00001 2.12432 A80 2.08146 0.00000 0.00000 0.00001 0.00001 2.08147 A81 2.07659 -0.00000 0.00000 0.00001 0.00001 2.07659 A82 2.05562 0.00000 0.00000 -0.00001 -0.00001 2.05561 A83 2.15071 -0.00000 0.00000 -0.00000 -0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00002 -0.00002 3.14440 A85 3.14251 -0.00000 0.00000 -0.00001 -0.00001 3.14250 D1 -0.00065 -0.00000 0.00000 -0.00001 -0.00001 -0.00066 D2 3.13546 -0.00000 0.00000 0.00000 0.00000 3.13546 D3 0.00628 -0.00000 0.00000 0.00002 0.00002 0.00630 D4 -3.10944 0.00000 0.00000 -0.00001 -0.00001 -3.10945 D5 1.14842 -0.00000 0.00000 -0.00008 -0.00008 1.14833 D6 -0.95340 -0.00000 0.00000 -0.00008 -0.00008 -0.95348 D7 -3.03070 -0.00000 0.00000 -0.00008 -0.00008 -3.03078 D8 0.00644 0.00000 0.00000 0.00004 0.00004 0.00648 D9 3.07641 0.00000 0.00000 -0.00002 -0.00002 3.07639 D10 -0.00874 -0.00000 0.00000 -0.00004 -0.00004 -0.00877 D11 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 -0.00000 0.00000 0.00003 0.00003 -3.07208 D13 0.07872 -0.00000 0.00000 0.00007 0.00007 0.07879 D14 -1.41114 0.00000 0.00000 0.00007 0.00007 -1.41107 D15 2.73447 -0.00000 0.00000 0.00007 0.00007 2.73454 D16 0.68388 0.00000 0.00000 0.00009 0.00009 0.68397 D17 1.64415 0.00000 0.00000 -0.00000 -0.00000 1.64415 D18 -0.49343 -0.00000 0.00000 0.00000 0.00000 -0.49342 D19 -2.54401 0.00000 0.00000 0.00002 0.00002 -2.54400 D20 -0.00234 -0.00000 0.00000 -0.00003 -0.00003 -0.00237 D21 3.13088 -0.00000 0.00000 -0.00002 -0.00002 3.13085 D22 -0.00265 0.00000 0.00000 0.00001 0.00001 -0.00264 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00668 -0.00000 0.00000 0.00001 0.00001 0.00669 D25 3.13850 -0.00000 0.00000 -0.00003 -0.00003 3.13848 D26 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D27 -3.14127 0.00000 0.00000 -0.00001 -0.00001 -3.14128 D28 0.01033 -0.00000 0.00000 0.00001 0.00001 0.01034 D29 3.14081 -0.00000 0.00000 0.00001 0.00001 3.14083 D30 1.20654 0.00000 0.00000 0.00001 0.00001 1.20655 D31 -2.96046 0.00000 0.00000 0.00001 0.00001 -2.96045 D32 -0.85146 -0.00000 0.00000 0.00001 0.00001 -0.85145 D33 -2.96094 0.00000 0.00000 -0.00001 -0.00001 -2.96095 D34 -0.84476 0.00000 0.00000 -0.00001 -0.00001 -0.84477 D35 1.26424 -0.00000 0.00000 -0.00001 -0.00001 1.26423 D36 -0.87820 0.00000 0.00000 -0.00001 -0.00001 -0.87821 D37 1.23799 0.00000 0.00000 -0.00002 -0.00002 1.23797 D38 -2.93620 -0.00000 0.00000 -0.00002 -0.00002 -2.93621 D39 -0.96035 -0.00000 0.00000 -0.00002 -0.00002 -0.96036 D40 1.16495 -0.00000 0.00000 -0.00001 -0.00001 1.16494 D41 -3.05617 -0.00000 0.00000 -0.00001 -0.00001 -3.05619 D42 -3.07239 -0.00000 0.00000 -0.00002 -0.00002 -3.07240 D43 -0.94708 -0.00000 0.00000 -0.00001 -0.00001 -0.94710 D44 1.11498 -0.00000 0.00000 -0.00001 -0.00001 1.11496 D45 1.08632 0.00000 0.00000 -0.00002 -0.00002 1.08630 D46 -3.07157 -0.00000 0.00000 -0.00001 -0.00001 -3.07158 D47 -1.00951 0.00000 0.00000 -0.00001 -0.00001 -1.00952 D48 0.06411 -0.00000 0.00000 -0.00005 -0.00005 0.06406 D49 -3.07966 -0.00000 0.00000 -0.00000 -0.00000 -3.07966 D50 2.15691 -0.00000 0.00000 -0.00004 -0.00004 2.15687 D51 -0.98686 -0.00000 0.00000 0.00000 0.00000 -0.98685 D52 -2.02272 -0.00000 0.00000 -0.00005 -0.00005 -2.02276 D53 1.11670 -0.00000 0.00000 0.00000 0.00000 1.11670 D54 1.01117 0.00000 0.00000 -0.00005 -0.00005 1.01112 D55 3.10837 0.00000 0.00000 -0.00004 -0.00004 3.10833 D56 -1.07534 0.00000 0.00000 -0.00004 -0.00004 -1.07539 D57 -1.11555 0.00000 0.00000 -0.00005 -0.00005 -1.11560 D58 0.98165 0.00000 0.00000 -0.00004 -0.00004 0.98161 D59 3.08112 -0.00000 0.00000 -0.00005 -0.00005 3.08108 D60 3.08635 -0.00000 0.00000 -0.00004 -0.00004 3.08631 D61 -1.09964 -0.00000 0.00000 -0.00003 -0.00003 -1.09967 D62 0.99984 -0.00000 0.00000 -0.00004 -0.00004 0.99980 D63 2.30275 0.00000 0.00000 0.00005 0.00005 2.30280 D64 -0.84487 -0.00000 0.00000 0.00006 0.00006 -0.84481 D65 -1.84245 -0.00000 0.00000 0.00005 0.00005 -1.84240 D66 1.29311 -0.00000 0.00000 0.00006 0.00006 1.29317 D67 0.25038 0.00000 0.00000 0.00004 0.00004 0.25042 D68 -2.89724 -0.00000 0.00000 0.00005 0.00005 -2.89719 D69 -0.01062 0.00000 0.00000 -0.00002 -0.00002 -0.01064 D70 -3.14018 0.00000 0.00000 -0.00002 -0.00002 -3.14020 D71 3.10263 -0.00000 0.00000 0.00001 0.00001 3.10264 D72 -0.02694 0.00000 0.00000 0.00001 0.00001 -0.02693 D73 2.88014 -0.00000 0.00000 0.00002 0.00002 2.88015 D74 -0.26206 -0.00000 0.00000 -0.00002 -0.00002 -0.26208 D75 -0.27407 -0.00000 0.00000 0.00001 0.00001 -0.27406 D76 2.86691 -0.00000 0.00000 -0.00002 -0.00002 2.86690 D77 3.13006 -0.00000 0.00000 -0.00002 -0.00002 3.13003 D78 -0.03215 -0.00000 0.00000 -0.00004 -0.00004 -0.03219 D79 -0.01094 -0.00000 0.00000 0.00001 0.00001 -0.01093 D80 3.11004 -0.00000 0.00000 -0.00001 -0.00001 3.11003 D81 -3.13321 0.00000 0.00000 0.00003 0.00003 -3.13318 D82 0.00073 0.00000 0.00000 0.00002 0.00002 0.00075 D83 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14145 0.00000 0.00000 -0.00001 -0.00001 -3.14147 D85 0.00616 0.00000 0.00000 -0.00001 -0.00001 0.00615 D86 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D87 -3.11500 -0.00000 0.00000 0.00000 0.00000 -3.11500 D88 0.01678 0.00000 0.00000 0.00001 0.00001 0.01679 D89 3.14086 0.00000 0.00000 0.00003 0.00003 3.14089 D90 0.00188 0.00000 0.00000 0.00001 0.00001 0.00189 D91 0.00900 0.00000 0.00000 0.00002 0.00002 0.00902 D92 -3.12999 -0.00000 0.00000 -0.00000 -0.00000 -3.12999 D93 3.13923 -0.00000 0.00000 -0.00002 -0.00002 3.13921 D94 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00001 D95 -0.00497 -0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D97 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 0.00000 0.00000 0.00001 0.00001 -3.13377 D99 3.13925 -0.00000 0.00000 -0.00001 -0.00001 3.13924 D100 0.00540 0.00000 0.00000 0.00001 0.00001 0.00541 D101 3.13456 -0.00000 0.00000 0.00000 0.00000 3.13457 D102 -0.01707 -0.00000 0.00000 0.00003 0.00003 -0.01704 D103 -0.00496 0.00000 0.00000 -0.00004 -0.00004 -0.00500 D104 3.12660 0.00000 0.00000 -0.00002 -0.00002 3.12658 D105 0.03259 -0.00000 0.00000 -0.00001 -0.00001 0.03258 D106 -3.13462 -0.00000 0.00000 -0.00002 -0.00002 -3.13463 D107 -3.11112 -0.00000 0.00000 0.00004 0.00004 -3.11108 D108 0.00486 -0.00000 0.00000 0.00003 0.00003 0.00489 D109 -3.13947 -0.00000 0.00000 0.00003 0.00003 -3.13944 D110 -0.00047 -0.00000 0.00000 0.00002 0.00002 -0.00044 D111 0.01227 -0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13797 D114 -0.00494 0.00000 0.00000 -0.00001 -0.00001 -0.00494 D115 0.00621 -0.00000 0.00000 0.00001 0.00001 0.00622 D116 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 0.00000 -0.00002 -0.00002 -0.00629 D118 3.12993 0.00000 0.00000 -0.00002 -0.00002 3.12992 D119 -3.13916 -0.00000 0.00000 -0.00001 -0.00001 -3.13917 D120 -0.00296 0.00000 0.00000 -0.00001 -0.00001 -0.00297 D121 3.11709 0.00000 0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 0.00000 -0.00001 -0.00001 -0.01927 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.038940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905015 8.064178 6.675658 2 9 0 -1.752075 11.004234 3.035861 3 9 0 2.296318 9.258815 -0.100028 4 8 0 1.182272 8.323062 4.443728 5 7 0 1.088877 11.261504 5.002185 6 7 0 2.345397 11.046922 5.440315 7 7 0 2.230223 12.965894 4.247783 8 7 0 -0.469186 7.321258 6.504797 9 7 0 3.560793 4.031940 12.060221 10 6 0 2.985853 12.095654 4.963087 11 6 0 1.043390 12.403305 4.290542 12 6 0 0.041213 10.303112 5.229387 13 6 0 0.060686 9.131422 4.219240 14 6 0 -1.251268 8.299373 4.378391 15 6 0 -1.236417 7.070988 3.468084 16 6 0 -1.416664 7.872489 5.805704 17 6 0 -2.172788 7.350858 8.051024 18 6 0 -0.872594 7.022478 7.785889 19 6 0 2.813063 4.542637 11.337366 20 6 0 0.073918 6.393712 8.712176 21 6 0 -0.174372 6.353313 10.086966 22 6 0 0.717537 5.746453 10.949454 23 6 0 1.888285 5.170175 10.448233 24 6 0 2.150245 5.213685 9.076969 25 6 0 1.249548 5.820182 8.221414 26 6 0 0.169062 9.642174 2.794985 27 6 0 1.207088 9.217018 1.972987 28 6 0 1.289291 9.684046 0.674078 29 6 0 0.369483 10.570409 0.144980 30 6 0 -0.666688 11.007085 0.957926 31 6 0 -0.744670 10.537921 2.253337 32 1 0 4.037276 12.242075 5.144299 33 1 0 0.133782 12.770103 3.844176 34 1 0 1.064426 7.914939 5.314789 35 1 0 -2.087850 8.945200 4.109653 36 1 0 -2.732612 7.191787 8.956044 37 1 0 -1.064088 6.817122 10.490090 38 1 0 0.522123 5.721145 12.011685 39 1 0 3.056815 4.769820 8.691794 40 1 0 1.444508 5.849787 7.159650 41 1 0 1.945708 8.532857 2.358650 42 1 0 0.472472 10.911582 -0.874141 43 1 0 -1.409184 11.707191 0.604480 44 1 0 -0.910973 10.826162 5.183067 45 1 0 0.174114 9.901003 6.231358 46 1 0 -0.369881 6.455023 3.698973 47 1 0 -2.138656 6.477992 3.608773 48 1 0 -1.178147 7.372927 2.423884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818850 0.000000 3 F 8.625019 5.410155 0.000000 4 O 4.664166 4.216771 4.771001 0.000000 5 N 5.382804 3.464626 5.612599 2.992497 0.000000 6 N 6.163575 4.751052 5.821953 3.124973 1.347903 7 N 7.502803 4.601691 5.714042 4.763663 2.185575 8 N 2.552330 5.219544 7.417942 2.824700 4.495659 9 N 9.330549 12.580879 13.296269 9.059915 10.401578 10 C 7.340846 5.230044 5.844506 4.213679 2.072644 11 C 6.332985 3.368420 5.543893 4.085478 1.346185 12 C 3.973007 2.918735 5.880368 2.416583 1.437963 13 C 3.996045 2.862502 4.865220 1.400640 2.491471 14 C 2.840357 3.060958 5.793284 2.434532 3.826175 15 C 3.749557 3.990381 5.477064 2.893031 5.031986 16 C 1.734576 4.194324 7.112370 2.968579 4.290548 17 C 1.713655 6.219004 9.489618 5.021373 5.935236 18 C 2.539387 6.260242 8.788111 4.133284 5.437437 19 C 8.174913 11.467681 12.382381 8.029530 9.394175 20 C 3.976419 7.537354 9.529051 4.813573 6.203996 21 C 4.692600 8.592921 10.877550 6.129154 7.179216 22 C 6.063008 9.816730 11.701294 7.012800 8.119340 23 C 6.751541 10.110971 11.320304 6.818595 8.209920 24 C 6.280706 9.233285 10.030039 5.663225 7.369293 25 C 4.968428 7.923011 9.064564 4.532091 6.324337 26 C 5.196117 2.367276 3.612934 2.342008 2.887910 27 C 6.352444 3.616696 2.342127 2.627610 3.656493 28 C 7.499009 4.070727 1.339465 4.009238 4.610971 29 C 7.723554 3.611981 2.343716 4.918377 4.958587 30 C 6.809058 2.344331 3.599323 4.772153 4.416194 31 C 5.508486 1.358181 4.052413 3.662856 3.382549 32 H 8.245926 6.284453 6.279629 4.899032 3.110430 33 H 6.276727 2.707051 5.706352 4.608141 2.128159 34 H 4.198892 4.761295 5.713476 0.969123 3.361222 35 H 2.833432 2.346358 6.086107 3.345498 4.031560 36 H 2.447642 7.109485 10.562916 6.080057 6.841007 37 H 4.415208 8.577340 11.375623 6.623631 7.382743 38 H 6.760790 10.660602 12.741919 8.029929 8.952647 39 H 7.103592 9.694479 9.900786 5.846837 7.721914 40 H 4.904705 7.334310 8.065356 3.682674 5.836763 41 H 6.510432 4.498879 2.587478 2.230336 3.894606 42 H 8.747262 4.499479 2.580175 5.956843 5.918920 43 H 7.236591 2.554082 4.496847 5.736531 5.077279 44 H 3.719218 2.312932 6.376079 3.345714 2.054663 45 H 3.612805 3.890826 6.708399 2.588803 2.049054 46 H 4.228113 4.800572 5.422387 2.540357 5.189278 47 H 3.536817 4.578705 6.415386 3.889730 5.936376 48 H 4.640849 3.726968 4.690268 3.248708 5.187298 6 7 8 9 10 6 N 0.000000 7 N 2.262267 0.000000 8 N 4.789110 6.651529 0.000000 9 N 9.721642 11.942367 7.610721 0.000000 10 C 1.318245 1.356449 6.091718 10.757479 0.000000 11 C 2.203854 1.314118 5.746131 11.695511 2.078492 12 C 2.430433 3.584092 3.283083 9.918434 3.457604 13 C 3.221810 4.405778 2.963314 9.986813 4.230435 14 C 4.648946 5.823595 2.467785 10.018853 5.718987 15 C 5.703256 6.882982 3.142118 10.299216 6.731260 16 C 4.935953 6.455205 1.300116 8.868138 6.158513 17 C 6.394582 8.085776 2.300859 7.743567 7.658983 18 C 5.661566 7.580888 1.375937 6.846032 6.970864 19 C 8.792022 11.025115 6.468973 1.158633 9.884805 20 C 6.125116 8.232498 2.455162 5.380118 7.419378 21 C 7.068987 9.143542 3.722333 4.820162 8.319594 22 C 7.816362 9.965989 4.862437 3.501066 9.016330 23 C 7.734621 9.966732 5.073018 2.586767 8.902458 24 C 6.876772 9.133684 4.233125 3.505133 8.061251 25 C 6.021147 8.234844 2.855530 4.824531 7.281003 26 C 3.702367 4.172065 4.422297 11.350028 4.319091 27 C 4.082482 4.502841 5.190483 11.583490 4.515667 28 C 5.068511 4.942393 6.532404 12.913182 5.204784 29 C 5.672025 5.102323 7.190802 13.960982 5.690863 30 C 5.400560 4.801269 6.662741 13.776255 5.528775 31 C 4.468157 4.326992 5.338327 12.531551 4.866835 32 H 2.092480 2.143151 6.809817 10.745387 1.076925 33 H 3.226182 2.143898 6.093635 12.474105 3.137061 34 H 3.386142 5.292422 2.029912 8.173762 4.614537 35 H 5.083460 5.901763 3.315716 10.920568 6.032924 36 H 7.280700 8.951970 3.338933 7.695940 8.525988 37 H 7.417279 9.360891 4.060865 5.622461 8.649433 38 H 8.652811 10.755565 5.819697 3.476964 9.817692 39 H 7.104945 9.359921 4.870880 3.484933 8.220471 40 H 5.547785 7.728861 2.501256 5.639045 6.797903 41 H 3.997115 4.827172 4.948760 10.816064 4.534150 42 H 6.587755 5.791718 8.259896 14.972138 6.464699 43 H 6.157770 5.301252 7.411730 14.657563 6.201992 44 H 3.273966 3.914118 3.771803 10.651450 4.104297 45 H 2.579408 4.189953 2.672768 8.938184 3.785615 46 H 5.611644 7.032296 2.938175 9.551544 6.683985 47 H 6.658558 7.847822 3.447489 10.483027 7.723528 48 H 5.917132 6.798887 4.142360 11.246276 6.789005 11 12 13 14 15 11 C 0.000000 12 C 2.509303 0.000000 13 C 3.417017 1.547137 0.000000 14 C 4.702704 2.531733 1.561685 0.000000 15 C 5.857266 3.896300 2.547960 1.528990 0.000000 16 C 5.373627 2.892313 2.506859 1.498935 2.477773 17 C 7.071933 4.645346 4.779265 3.903474 4.685985 18 C 6.696398 4.258322 4.247309 3.658537 4.333377 19 C 10.704185 8.841586 8.905068 8.891523 9.204154 20 C 7.523691 5.235866 5.261340 4.916233 5.447585 21 C 8.466633 6.264460 6.496410 6.126555 6.741854 22 C 9.421304 7.344366 7.562092 7.319321 7.844949 23 C 9.536728 7.549508 7.604732 7.516093 7.880313 24 C 8.707792 6.719685 6.581219 6.570266 6.810187 25 C 7.670187 5.523492 5.328705 5.212417 5.508057 26 C 3.259599 2.525766 1.516943 2.515477 3.006564 27 C 3.943385 3.625329 2.523335 3.559713 3.579313 28 C 4.531406 4.763589 3.792498 4.700393 4.584075 29 C 4.582504 5.102000 4.331933 5.070130 5.086048 30 C 3.997515 4.386580 3.831887 4.401480 4.703015 31 C 3.290444 3.087009 2.547865 3.127874 3.706353 32 H 3.117411 4.442447 5.132754 6.640799 7.573749 33 H 1.077576 2.830799 3.658690 4.710751 5.873568 34 H 4.603797 2.599544 1.920299 2.527265 3.068624 35 H 4.668605 2.762361 2.159374 1.090496 2.156205 36 H 7.948901 5.591281 5.831124 4.937209 5.689543 37 H 8.607050 6.406935 6.778249 6.291659 7.028707 38 H 10.224433 8.199102 8.518516 8.249809 8.826532 39 H 9.038528 7.190232 6.928498 7.044343 7.142434 40 H 7.165282 5.052450 4.618452 4.582912 4.722960 41 H 4.418908 3.873246 2.715397 3.788737 3.673394 42 H 5.406027 6.148925 5.411199 6.114247 6.043624 43 H 4.481824 5.046271 4.675639 5.087294 5.452014 44 H 2.665242 1.087375 2.178354 2.673567 4.141064 45 H 3.283888 1.087796 2.157253 2.833799 4.199318 46 H 6.142422 4.161605 2.760286 2.154085 1.087937 47 H 6.760145 4.691457 3.500067 2.167303 1.088794 48 H 5.807266 4.235997 2.801841 2.164197 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425960 0.000000 18 C 2.222535 1.366979 0.000000 19 C 7.718665 6.598853 5.687414 0.000000 20 C 3.585554 2.530008 1.466029 4.221495 0.000000 21 C 4.709606 3.022221 2.496047 3.710366 1.397615 22 C 5.960957 4.396475 3.763629 2.447627 2.416320 23 C 6.307002 5.195604 4.259291 1.428137 2.793361 24 C 5.522070 4.930384 3.751824 2.449292 2.415921 25 C 4.142017 3.752917 2.477638 3.712931 1.397100 26 C 3.835457 6.193571 5.732100 10.294090 6.750903 27 C 4.835447 7.200600 6.552169 10.588702 7.394038 28 C 6.077624 8.476384 7.895286 11.935732 8.770088 29 C 6.520191 8.906974 8.515519 12.945063 9.535670 30 C 5.821435 8.120860 7.908259 12.713400 9.053182 31 C 4.491705 6.768313 6.556206 11.450786 7.717587 32 H 7.019701 8.422467 7.637344 9.956613 7.914626 33 H 5.498917 7.237820 7.041668 11.446294 8.022429 34 H 2.529547 4.276064 3.264180 7.120505 3.851944 35 H 2.116078 4.252475 4.323009 9.779639 5.689160 36 H 3.481339 1.075997 2.203995 6.591146 2.927970 37 H 4.814726 2.731874 2.718740 4.574217 2.152978 38 H 6.848459 5.060173 4.636385 2.663079 3.397058 39 H 6.161825 5.866949 4.619025 2.666474 3.396338 40 H 3.756434 4.016540 2.671394 4.586382 2.141193 41 H 4.860433 7.124763 6.299126 9.863646 6.960375 42 H 7.577945 9.966681 9.588037 13.970066 10.605068 43 H 6.462021 8.660932 8.591105 13.577667 9.806497 44 H 3.060650 4.679219 4.609139 9.551258 5.750759 45 H 2.612781 3.914380 3.434832 7.857955 4.297160 46 H 2.746503 4.795137 4.156634 8.493139 5.033182 47 H 2.700445 4.527323 4.398599 9.380633 5.563030 48 H 3.426829 5.714411 5.382125 10.168110 6.486073 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405179 1.397844 0.000000 24 C 2.778974 2.417167 1.396740 0.000000 25 C 2.406670 2.780409 2.406079 1.382414 0.000000 26 C 8.006718 9.053884 9.029214 7.937249 6.724671 27 C 8.714694 9.636464 9.416516 8.208702 7.112183 28 C 10.091509 11.018842 10.782761 9.556879 8.478992 29 C 10.813083 11.837582 11.731425 10.566269 9.411056 30 C 10.258623 11.376333 11.430807 10.364239 9.128756 31 C 8.899547 10.035869 10.144037 9.126334 7.864599 32 H 8.766154 9.322746 9.097343 8.271943 7.647272 33 H 8.957822 10.007867 10.220115 9.409979 8.288941 34 H 5.171747 6.047488 5.879177 4.757076 3.587582 35 H 6.790253 8.055125 8.380815 7.520630 6.149027 36 H 2.920036 4.238656 5.259870 5.269707 4.275346 37 H 1.081306 2.128740 3.380930 3.860034 3.390235 38 H 2.142262 1.080353 2.148103 3.394239 3.860714 39 H 3.859343 3.394564 2.147284 1.080391 2.142599 40 H 3.382823 3.860282 3.387269 2.139814 1.079921 41 H 8.304939 9.114514 8.760838 7.496302 6.497326 42 H 11.888738 12.904883 12.773584 11.589027 10.452527 43 H 10.959302 12.127317 12.268062 11.252476 9.987162 44 H 6.678112 7.855361 8.218759 7.485548 6.241734 45 H 5.251025 6.309994 6.565147 5.828683 4.665831 46 H 6.391793 7.365733 7.232058 6.067520 4.845415 47 H 6.770593 7.910662 8.043933 7.063590 5.760998 48 H 7.795511 8.883939 8.868219 7.746228 6.474263 26 27 28 29 30 26 C 0.000000 27 C 1.390661 0.000000 28 C 2.398941 1.382764 0.000000 29 C 2.815017 2.423811 1.382617 0.000000 30 C 2.436442 2.783114 2.378414 1.387522 0.000000 31 C 1.389479 2.373340 2.712961 2.384861 1.379959 32 H 5.219372 5.217102 5.837620 6.421866 6.417024 33 H 3.299392 4.156651 4.572578 4.310251 3.475547 34 H 3.183461 3.589346 4.971569 5.853323 5.616082 35 H 2.703289 3.936476 4.873823 4.939477 4.025476 36 H 7.237593 8.269576 9.538240 9.933425 9.099145 37 H 8.289524 9.135579 10.493414 11.097910 10.419975 38 H 10.022309 10.652032 12.034720 12.820194 12.310160 39 H 8.176264 8.266887 9.568570 10.673173 10.610404 40 H 5.921085 6.188383 7.535800 8.523236 8.337641 41 H 2.139496 1.078133 2.143339 3.396533 3.861145 42 H 3.894348 3.393721 2.137994 1.079635 2.159462 43 H 3.399040 3.862467 3.373385 2.160341 1.079987 44 H 2.875975 4.168949 5.145539 5.204546 4.236062 45 H 3.446110 4.434929 5.672218 6.126196 5.453389 46 H 3.356424 3.618629 4.725403 5.487617 5.321908 47 H 3.999982 4.622993 5.535525 5.919165 5.450355 48 H 2.664989 3.048495 3.806749 4.220481 3.951927 31 32 33 34 35 31 C 0.000000 32 H 5.841987 0.000000 33 H 2.878382 4.148060 0.000000 34 H 4.418750 5.252715 5.157656 0.000000 35 H 2.790484 7.032570 4.431253 3.528545 0.000000 36 H 7.750794 9.266402 8.091045 5.310291 5.194004 37 H 9.043809 9.166871 9.002280 5.702589 6.803439 38 H 10.955887 10.101477 10.795686 7.067903 8.924606 39 H 9.443305 8.329503 9.800410 5.026485 8.055891 40 H 7.130428 7.186476 7.784673 2.795143 5.600144 41 H 3.357008 5.088497 4.841912 3.145988 4.416517 42 H 3.376711 7.120369 5.082453 6.901676 5.938023 43 H 2.127792 7.110555 3.742480 6.533523 4.513914 44 H 2.948569 5.146988 2.581288 3.520620 2.464807 45 H 4.132128 4.646110 3.732559 2.361611 3.245254 46 H 4.347458 7.416332 6.336797 2.607577 3.053040 47 H 4.501492 8.586305 6.694031 3.903209 2.518051 48 H 3.199089 7.636092 5.733052 3.698681 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.297312 0.000000 38 H 4.700323 2.456111 0.000000 39 H 6.281180 4.940360 4.283849 0.000000 40 H 4.740921 4.280260 4.940607 2.472514 0.000000 41 H 8.198217 8.838718 10.154478 7.450082 5.522650 42 H 10.988266 12.176674 13.891999 11.657923 9.545073 43 H 9.585872 11.034362 13.026397 11.553221 9.242456 44 H 5.546387 6.652845 8.645519 8.045730 5.849741 45 H 4.817969 5.401876 7.141744 6.379087 4.346030 46 H 5.810518 6.836104 8.392582 6.285731 3.954062 47 H 5.427301 6.972964 8.846553 7.466449 5.083545 48 H 6.717015 8.086137 9.876499 7.999860 5.623678 41 42 43 44 45 41 H 0.000000 42 H 4.275476 0.000000 43 H 4.940527 2.521893 0.000000 44 H 4.625711 6.213774 4.689124 0.000000 45 H 4.473057 7.183203 6.118080 1.769815 0.000000 46 H 3.387597 6.440796 6.183955 4.647813 4.310880 47 H 4.739969 6.824312 6.074737 4.784578 4.893247 48 H 3.332890 5.111124 4.706320 4.428239 4.766197 46 47 48 46 H 0.000000 47 H 1.771222 0.000000 48 H 1.766831 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395162 0.0704345 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3143588341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2745561994 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000075 -0.000024 0.000012 Rot= 1.000000 0.000000 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006913 -0.000000224 -0.000003786 2 9 -0.000002360 -0.000001584 0.000002610 3 9 0.000000401 0.000002899 0.000003761 4 8 0.000000084 -0.000000761 0.000005682 5 7 0.000006007 -0.000000362 -0.000004235 6 7 -0.000002326 0.000003622 0.000004942 7 7 -0.000005559 0.000005133 -0.000001667 8 7 0.000003253 -0.000002374 0.000004872 9 7 0.000000012 -0.000001546 0.000003498 10 6 -0.000001122 -0.000003174 0.000001832 11 6 0.000005352 0.000000135 0.000007268 12 6 -0.000008667 -0.000002621 -0.000001213 13 6 -0.000002743 -0.000000281 0.000004247 14 6 0.000002807 -0.000000256 -0.000000535 15 6 0.000001821 0.000000719 -0.000002937 16 6 -0.000000538 0.000000559 0.000000692 17 6 0.000000671 0.000000661 -0.000002445 18 6 0.000001444 -0.000000519 -0.000005922 19 6 -0.000000976 0.000003584 -0.000004092 20 6 -0.000001332 -0.000004256 0.000003807 21 6 0.000001721 -0.000000257 -0.000000011 22 6 0.000001454 -0.000002306 -0.000002591 23 6 -0.000008184 0.000001519 0.000002710 24 6 -0.000000439 0.000000412 0.000002266 25 6 -0.000002042 0.000000655 0.000000897 26 6 -0.000000655 0.000005564 0.000004459 27 6 0.000003090 -0.000001546 -0.000006327 28 6 0.000001063 0.000002854 -0.000004258 29 6 0.000001612 0.000000816 0.000003527 30 6 0.000006021 -0.000003828 -0.000001445 31 6 0.000001789 0.000001760 -0.000005771 32 1 0.000000413 0.000002547 0.000001804 33 1 -0.000003444 0.000001045 -0.000001738 34 1 0.000000359 0.000001733 -0.000004296 35 1 0.000000203 0.000001064 -0.000002068 36 1 -0.000000017 -0.000002673 -0.000001240 37 1 -0.000003073 -0.000000947 -0.000002457 38 1 -0.000001154 -0.000001498 0.000000035 39 1 0.000002932 -0.000000704 0.000000288 40 1 0.000000930 0.000000579 -0.000001791 41 1 0.000002579 0.000000099 0.000001756 42 1 0.000002060 0.000000204 0.000002242 43 1 -0.000000137 0.000000512 0.000000048 44 1 -0.000001955 -0.000002985 -0.000000429 45 1 0.000000144 -0.000000207 0.000000664 46 1 0.000002494 -0.000001223 0.000000179 47 1 0.000001134 -0.000001760 -0.000001621 48 1 0.000001785 -0.000000782 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008667 RMS 0.000002853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008034 RMS 0.000001504 Search for a local minimum. Step number 262 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 DE= 1.45D-09 DEPred=-5.04D-11 R=-2.87D+01 Trust test=-2.87D+01 RLast= 3.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00004 0.00193 0.00278 0.00315 0.00465 Eigenvalues --- 0.00517 0.00719 0.00948 0.01110 0.01324 Eigenvalues --- 0.01479 0.01577 0.01634 0.01789 0.01884 Eigenvalues --- 0.01943 0.02001 0.02076 0.02110 0.02140 Eigenvalues --- 0.02172 0.02199 0.02229 0.02260 0.02281 Eigenvalues --- 0.02338 0.02359 0.02421 0.02562 0.02796 Eigenvalues --- 0.03026 0.03390 0.03772 0.04141 0.04294 Eigenvalues --- 0.04499 0.04672 0.04880 0.05193 0.05371 Eigenvalues --- 0.05446 0.05599 0.05663 0.05967 0.06095 Eigenvalues --- 0.07855 0.08388 0.08461 0.08810 0.10914 Eigenvalues --- 0.11956 0.12336 0.12822 0.13362 0.13522 Eigenvalues --- 0.13953 0.14350 0.14605 0.14733 0.15080 Eigenvalues --- 0.15226 0.15422 0.15704 0.16094 0.16467 Eigenvalues --- 0.17066 0.18037 0.18355 0.19155 0.19561 Eigenvalues --- 0.19742 0.20515 0.20949 0.21585 0.21785 Eigenvalues --- 0.21916 0.22441 0.22572 0.23303 0.23555 Eigenvalues --- 0.24098 0.24589 0.25230 0.25664 0.27131 Eigenvalues --- 0.27464 0.28391 0.28949 0.29482 0.30426 Eigenvalues --- 0.32405 0.33107 0.34159 0.34488 0.35498 Eigenvalues --- 0.36071 0.36701 0.37602 0.38336 0.39723 Eigenvalues --- 0.40317 0.41589 0.42045 0.42184 0.42967 Eigenvalues --- 0.43691 0.44100 0.44538 0.45383 0.45900 Eigenvalues --- 0.46563 0.46985 0.47384 0.47777 0.48162 Eigenvalues --- 0.48429 0.48667 0.49492 0.49751 0.50290 Eigenvalues --- 0.50972 0.51620 0.52892 0.53033 0.54671 Eigenvalues --- 0.55517 0.57115 0.58031 0.59166 0.59953 Eigenvalues --- 0.61247 0.63104 0.63359 0.63644 0.66779 Eigenvalues --- 0.70051 0.73916 1.32419 Eigenvalue 1 is 3.65D-05 Eigenvector: D62 D61 D60 D59 D58 1 0.30312 0.30227 0.29548 0.28971 0.28886 D56 D55 D57 D54 D76 1 0.28329 0.28245 0.28207 0.27566 -0.13346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.87037214D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.97074. Iteration 1 RMS(Cart)= 0.00023255 RMS(Int)= 0.00000002 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 3.27787 0.00000 0.00001 -0.00001 0.00000 3.27788 R2 3.23834 0.00000 0.00001 0.00000 0.00001 3.23835 R3 2.56659 0.00000 0.00001 -0.00001 -0.00001 2.56658 R4 2.53122 -0.00000 -0.00001 0.00001 0.00000 2.53122 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64682 R6 1.83138 -0.00000 -0.00001 -0.00001 -0.00002 1.83136 R7 2.54717 0.00000 0.00000 -0.00001 -0.00001 2.54716 R8 2.54392 -0.00000 -0.00000 0.00001 0.00001 2.54393 R9 2.71736 0.00001 0.00002 0.00001 0.00003 2.71739 R10 2.49112 0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56332 0.00000 0.00001 0.00000 0.00001 2.56333 R12 2.48332 -0.00000 -0.00000 0.00002 0.00002 2.48334 R13 2.45686 0.00000 0.00001 0.00000 0.00001 2.45687 R14 2.60014 -0.00001 -0.00001 -0.00002 -0.00003 2.60011 R15 2.18950 0.00000 0.00000 -0.00001 -0.00000 2.18950 R16 2.03509 0.00000 0.00000 -0.00001 -0.00001 2.03509 R17 2.03632 0.00000 0.00001 -0.00000 0.00000 2.03633 R18 2.92367 -0.00000 -0.00001 -0.00002 -0.00003 2.92364 R19 2.05484 -0.00000 -0.00000 -0.00001 -0.00001 2.05483 R20 2.05564 0.00000 0.00000 -0.00001 -0.00001 2.05563 R21 2.95116 -0.00000 -0.00001 0.00002 0.00001 2.95117 R22 2.86661 0.00000 0.00001 -0.00001 0.00000 2.86661 R23 2.88937 0.00000 0.00001 -0.00000 0.00000 2.88937 R24 2.83258 0.00000 0.00000 0.00001 0.00001 2.83259 R25 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R26 2.05590 0.00000 0.00000 -0.00001 -0.00000 2.05590 R27 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05753 R28 2.05704 0.00000 -0.00000 -0.00001 -0.00001 2.05703 R29 2.58322 0.00000 0.00000 0.00001 0.00001 2.58323 R30 2.03334 -0.00000 -0.00000 -0.00001 -0.00001 2.03333 R31 2.77039 0.00000 0.00001 0.00000 0.00001 2.77041 R32 2.69879 -0.00000 -0.00000 0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00001 -0.00001 -0.00002 2.64109 R34 2.64014 -0.00000 -0.00000 0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00001 -0.00001 2.61005 R36 2.04337 0.00000 0.00000 -0.00001 -0.00001 2.04336 R37 2.64154 -0.00000 -0.00001 -0.00001 -0.00003 2.64152 R38 2.04157 0.00000 0.00000 -0.00001 -0.00001 2.04156 R39 2.63946 -0.00000 -0.00000 0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00001 0.00001 2.61239 R41 2.04164 0.00000 0.00001 -0.00001 0.00000 2.04164 R42 2.04076 0.00000 0.00001 -0.00001 -0.00000 2.04075 R43 2.62797 0.00001 0.00001 0.00001 0.00002 2.62799 R44 2.62573 -0.00000 0.00000 0.00001 0.00001 2.62575 R45 2.61305 -0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00001 -0.00001 -0.00000 2.03737 R47 2.61277 -0.00000 -0.00001 0.00001 0.00000 2.61277 R48 2.62204 -0.00000 -0.00001 0.00000 -0.00001 2.62203 R49 2.04022 -0.00000 -0.00000 -0.00001 -0.00001 2.04021 R50 2.60774 -0.00000 -0.00000 0.00001 0.00000 2.60775 R51 2.04088 0.00000 0.00000 -0.00001 -0.00000 2.04088 A1 1.56069 -0.00000 -0.00001 0.00000 -0.00001 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91597 -0.00000 -0.00000 0.00001 0.00000 1.91597 A4 2.11966 0.00000 0.00001 0.00000 0.00001 2.11967 A5 2.24492 -0.00000 -0.00000 -0.00001 -0.00001 2.24491 A6 1.78092 -0.00000 0.00000 0.00000 0.00001 1.78092 A7 1.78369 -0.00000 -0.00001 0.00000 -0.00001 1.78369 A8 1.95957 -0.00000 -0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11950 0.00000 0.00001 0.00000 0.00001 2.11951 A11 2.14764 -0.00000 -0.00001 -0.00000 -0.00001 2.14763 A12 1.92815 0.00000 0.00001 -0.00001 -0.00000 1.92815 A13 2.13674 -0.00000 -0.00000 0.00001 0.00000 2.13674 A14 2.21825 -0.00000 -0.00001 0.00001 -0.00000 2.21825 A15 1.97406 -0.00000 -0.00001 0.00000 -0.00001 1.97405 A16 1.88669 0.00000 0.00002 -0.00002 0.00000 1.88669 A17 1.87853 -0.00000 -0.00002 0.00001 -0.00001 1.87852 A18 1.92570 -0.00000 -0.00000 -0.00001 -0.00001 1.92569 A19 1.89643 0.00000 0.00000 0.00001 0.00001 1.89644 A20 1.90079 -0.00000 0.00001 0.00001 0.00002 1.90080 A21 1.92039 -0.00000 -0.00000 0.00003 0.00002 1.92041 A22 1.92718 -0.00000 0.00000 0.00000 0.00001 1.92719 A23 1.86251 0.00000 0.00000 0.00001 0.00001 1.86252 A24 1.90327 0.00000 0.00001 -0.00003 -0.00002 1.90325 A25 1.93792 -0.00000 -0.00000 -0.00000 -0.00000 1.93791 A26 1.91250 -0.00000 -0.00000 -0.00001 -0.00001 1.91248 A27 1.93822 0.00000 0.00001 0.00003 0.00003 1.93825 A28 1.91928 -0.00000 -0.00000 -0.00001 -0.00002 1.91926 A29 1.87951 -0.00000 -0.00001 0.00000 -0.00001 1.87950 A30 1.91685 -0.00000 -0.00000 -0.00002 -0.00002 1.91683 A31 1.91402 0.00000 0.00000 0.00000 0.00001 1.91403 A32 1.89513 0.00000 0.00001 -0.00000 0.00000 1.89513 A33 1.91373 -0.00000 -0.00000 0.00002 0.00002 1.91374 A34 1.93112 0.00000 -0.00000 0.00000 0.00000 1.93113 A35 1.92707 0.00000 0.00001 0.00000 0.00001 1.92708 A36 1.90100 -0.00000 -0.00001 -0.00001 -0.00001 1.90099 A37 1.89441 -0.00000 0.00000 -0.00002 -0.00001 1.89439 A38 1.89587 -0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98503 0.00000 0.00001 -0.00000 0.00001 1.98504 A40 2.14216 -0.00000 0.00000 0.00001 0.00001 2.14217 A41 2.15599 -0.00000 -0.00001 -0.00001 -0.00002 2.15597 A42 1.92916 0.00000 0.00001 -0.00001 -0.00000 1.92916 A43 2.11097 -0.00000 0.00001 -0.00001 -0.00000 2.11097 A44 2.24271 -0.00000 -0.00002 0.00002 0.00000 2.24272 A45 1.99028 -0.00000 -0.00000 0.00001 0.00001 1.99029 A46 2.08532 0.00000 0.00001 0.00001 0.00001 2.08534 A47 2.20752 -0.00000 -0.00000 -0.00002 -0.00002 2.20750 A48 2.11673 0.00000 0.00000 0.00002 0.00002 2.11675 A49 2.09140 -0.00000 -0.00001 -0.00002 -0.00002 2.09138 A50 2.07506 0.00000 0.00001 -0.00000 0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 0.00000 0.00000 2.10859 A52 2.09497 -0.00000 -0.00001 0.00000 -0.00001 2.09496 A53 2.07945 0.00000 0.00002 -0.00001 0.00001 2.07946 A54 2.09217 -0.00000 -0.00000 0.00000 0.00000 2.09218 A55 2.10304 0.00000 0.00001 -0.00001 0.00000 2.10304 A56 2.08793 -0.00000 -0.00001 0.00000 -0.00000 2.08792 A57 2.09469 0.00000 0.00000 0.00002 0.00002 2.09471 A58 2.09840 -0.00000 -0.00002 -0.00002 -0.00003 2.09837 A59 2.09009 0.00000 0.00001 -0.00000 0.00001 2.09010 A60 2.09332 -0.00000 -0.00001 -0.00000 -0.00001 2.09331 A61 2.08816 -0.00000 -0.00000 0.00001 0.00000 2.08816 A62 2.10171 0.00000 0.00001 -0.00000 0.00000 2.10171 A63 2.10710 -0.00000 -0.00001 -0.00000 -0.00001 2.10709 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07834 A65 2.09773 0.00000 0.00000 -0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00001 -0.00002 -0.00001 2.10059 A67 2.13658 -0.00000 -0.00000 0.00001 0.00000 2.13659 A68 2.04601 -0.00000 -0.00001 0.00001 0.00000 2.04601 A69 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A70 2.08741 0.00000 -0.00001 -0.00000 -0.00001 2.08740 A71 2.10554 0.00000 0.00001 0.00000 0.00001 2.10555 A72 2.07184 -0.00000 -0.00000 0.00000 0.00000 2.07184 A73 2.07432 0.00000 0.00000 0.00000 0.00001 2.07433 A74 2.13702 -0.00000 -0.00000 -0.00000 -0.00001 2.13701 A75 2.06502 0.00000 0.00000 0.00000 0.00001 2.06503 A76 2.09480 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0.00002 -0.00001 0.00000 3.12992 D119 -3.13917 0.00000 0.00001 -0.00003 -0.00002 -3.13920 D120 -0.00297 0.00000 0.00001 -0.00004 -0.00003 -0.00300 D121 3.11708 0.00000 0.00001 -0.00001 -0.00000 3.11707 D122 0.00082 -0.00000 0.00000 0.00003 0.00003 0.00085 D123 -0.01927 0.00000 0.00001 -0.00000 0.00001 -0.01926 D124 -3.13552 -0.00000 0.00000 0.00004 0.00004 -3.13548 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001076 0.000006 NO RMS Displacement 0.000233 0.000004 NO Predicted change in Energy=-1.590507D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904934 8.064341 6.675747 2 9 0 -1.752027 11.004217 3.035783 3 9 0 2.296413 9.258621 -0.099974 4 8 0 1.182342 8.323162 4.443848 5 7 0 1.088765 11.261693 5.002093 6 7 0 2.345292 11.047290 5.440273 7 7 0 2.229903 12.966250 4.247734 8 7 0 -0.469137 7.321284 6.504838 9 7 0 3.560652 4.031370 12.060017 10 6 0 2.985636 12.096082 4.963028 11 6 0 1.043135 12.403503 4.290467 12 6 0 0.041173 10.303214 5.229365 13 6 0 0.060743 9.131482 4.219291 14 6 0 -1.251206 8.299412 4.378435 15 6 0 -1.236351 7.070982 3.468187 16 6 0 -1.416607 7.872571 5.805767 17 6 0 -2.172706 7.350968 8.051093 18 6 0 -0.872533 7.022521 7.785920 19 6 0 2.812966 4.542265 11.337259 20 6 0 0.073951 6.393688 8.712202 21 6 0 -0.174224 6.353440 10.087008 22 6 0 0.717650 5.746491 10.949463 23 6 0 1.888235 5.169962 10.448191 24 6 0 2.150101 5.213325 9.076904 25 6 0 1.249446 5.819934 8.221378 26 6 0 0.169133 9.642171 2.795013 27 6 0 1.207172 9.216956 1.973041 28 6 0 1.289380 9.683900 0.674100 29 6 0 0.369584 10.570250 0.144953 30 6 0 -0.666599 11.006964 0.957859 31 6 0 -0.744615 10.537870 2.253295 32 1 0 4.037037 12.242630 5.144239 33 1 0 0.133493 12.770172 3.844061 34 1 0 1.064400 7.914940 5.314837 35 1 0 -2.087790 8.945233 4.109669 36 1 0 -2.732514 7.191922 8.956123 37 1 0 -1.063806 6.817463 10.490164 38 1 0 0.522339 5.721323 12.011711 39 1 0 3.056558 4.769262 8.691690 40 1 0 1.444333 5.849452 7.159599 41 1 0 1.945774 8.532809 2.358756 42 1 0 0.472587 10.911351 -0.874184 43 1 0 -1.409086 11.707059 0.604378 44 1 0 -0.911055 10.826172 5.183009 45 1 0 0.174127 9.901182 6.231355 46 1 0 -0.370015 6.454835 3.699338 47 1 0 -2.138752 6.478175 3.608645 48 1 0 -1.177720 7.372850 2.423990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818858 0.000000 3 F 8.625004 5.410171 0.000000 4 O 4.664138 4.216779 4.771012 0.000000 5 N 5.382732 3.464501 5.612645 2.992550 0.000000 6 N 6.163542 4.750942 5.822032 3.125090 1.347899 7 N 7.502699 4.601540 5.714324 4.763833 2.185582 8 N 2.552342 5.219592 7.417889 2.824682 4.495790 9 N 9.330543 12.581016 13.296158 9.059905 10.402023 10 C 7.340787 5.229904 5.844673 4.213827 2.072644 11 C 6.332861 3.368259 5.544092 4.085594 1.346189 12 C 3.972922 2.918694 5.880403 2.416590 1.437979 13 C 3.996024 2.862510 4.865226 1.400639 2.491466 14 C 2.840372 3.060964 5.793257 2.434543 3.826162 15 C 3.749583 3.990393 5.477039 2.893086 5.032006 16 C 1.734577 4.194344 7.112343 2.968567 4.290563 17 C 1.713662 6.219046 9.489576 5.021328 5.935265 18 C 2.539395 6.260288 8.788042 4.133234 5.437551 19 C 8.174907 11.467802 12.382291 8.029523 9.394568 20 C 3.976429 7.537433 9.528988 4.813548 6.204210 21 C 4.692618 8.592960 10.877441 6.129057 7.179307 22 C 6.063018 9.816787 11.701180 7.012717 8.119507 23 C 6.751536 10.111074 11.320226 6.818585 8.210257 24 C 6.280703 9.233427 10.030001 5.663290 7.369754 25 C 4.968421 7.923132 9.064525 4.532151 6.324741 26 C 5.196107 2.367276 3.612946 2.342015 2.887867 27 C 6.352430 3.616709 2.342130 2.627617 3.656518 28 C 7.498999 4.070742 1.339466 4.009247 4.610986 29 C 7.723555 3.611988 2.343722 4.918381 4.958540 30 C 6.809068 2.344340 3.599327 4.772158 4.416109 31 C 5.508484 1.358178 4.052432 3.662869 3.382467 32 H 8.245882 6.284308 6.279797 4.899189 3.110427 33 H 6.276569 2.706861 5.706542 4.608224 2.128167 34 H 4.198810 4.761300 5.713450 0.969112 3.361421 35 H 2.833452 2.346355 6.086094 3.345507 4.031490 36 H 2.447644 7.109527 10.562871 6.080003 6.841020 37 H 4.415228 8.577316 11.375471 6.623463 7.382660 38 H 6.760802 10.660628 12.741771 8.029802 8.952725 39 H 7.103588 9.694660 9.900784 5.846970 7.722499 40 H 4.904688 7.334452 8.065350 3.682824 5.837261 41 H 6.510394 4.498884 2.587489 2.230334 3.894676 42 H 8.747261 4.499487 2.580166 5.956840 5.918872 43 H 7.236606 2.554080 4.496853 5.736530 5.077155 44 H 3.719076 2.312902 6.376126 3.345703 2.054675 45 H 3.612767 3.890814 6.708405 2.588788 2.049057 46 H 4.227922 4.800743 5.422714 2.540621 5.189517 47 H 3.536958 4.578513 6.415250 3.889885 5.936379 48 H 4.640998 3.727056 4.690003 3.248509 5.187163 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789304 6.651690 0.000000 9 N 9.722204 11.942979 7.610700 0.000000 10 C 1.318244 1.356456 6.091908 10.758135 0.000000 11 C 2.203855 1.314126 5.746247 11.696000 2.078498 12 C 2.430452 3.584118 3.283162 9.918698 3.457626 13 C 3.221844 4.405849 2.963329 9.986866 4.230484 14 C 4.648992 5.823622 2.467784 10.018826 5.719028 15 C 5.703360 6.883080 3.142056 10.299030 6.731371 16 C 4.936022 6.455236 1.300121 8.868121 6.158571 17 C 6.394645 8.085784 2.300855 7.743552 7.659031 18 C 5.661734 7.581015 1.375921 6.846023 6.971026 19 C 8.792527 11.025646 6.468960 1.158632 9.885383 20 C 6.125400 8.232750 2.455165 5.380102 7.419670 21 C 7.069112 9.143643 3.722316 4.820174 8.319725 22 C 7.816576 9.966193 4.862420 3.501091 9.016566 23 C 7.735059 9.967172 5.073009 2.586765 8.902946 24 C 6.877379 9.134282 4.233134 3.505087 8.061913 25 C 6.021684 8.235349 2.855536 4.824499 7.281568 26 C 3.702355 4.172130 4.422297 11.350057 4.319104 27 C 4.082541 4.503045 5.190450 11.583448 4.515786 28 C 5.068549 4.942597 6.532369 12.913128 5.204884 29 C 5.671984 5.102393 7.190783 13.960968 5.690847 30 C 5.400477 4.801229 6.662748 13.776302 5.528687 31 C 4.468093 4.326958 5.338345 12.531626 4.866770 32 H 2.092481 2.143148 6.810028 10.746149 1.076921 33 H 3.226185 2.143906 6.093709 12.474535 3.137070 34 H 3.386449 5.292715 2.029844 8.173790 4.614852 35 H 5.083441 5.901704 3.315733 10.920576 6.032887 36 H 7.280740 8.951948 3.338923 7.695920 8.526009 37 H 7.417196 9.360771 4.060824 5.622488 8.649337 38 H 8.652912 10.755654 5.819669 3.477014 9.817806 39 H 7.105720 9.360701 4.870900 3.484856 8.221328 40 H 5.548454 7.729482 2.501274 5.639000 6.798598 41 H 3.997246 4.827460 4.948695 10.815972 4.534365 42 H 6.587706 5.791789 8.259867 14.972102 6.464678 43 H 6.157640 5.301117 7.411744 14.657631 6.201835 44 H 3.273969 3.914114 3.771839 10.651701 4.104298 45 H 2.579405 4.189941 2.672912 8.938487 3.785607 46 H 5.611986 7.032697 2.937922 9.551140 6.684383 47 H 6.658703 7.847847 3.447662 10.483117 7.723638 48 H 5.917017 6.798828 4.142230 11.245918 6.788901 11 12 13 14 15 11 C 0.000000 12 C 2.509317 0.000000 13 C 3.417057 1.547123 0.000000 14 C 4.702690 2.531708 1.561691 0.000000 15 C 5.857302 3.896298 2.547994 1.528991 0.000000 16 C 5.373622 2.892298 2.506856 1.498942 2.477764 17 C 7.071920 4.645338 4.779251 3.903477 4.685956 18 C 6.696487 4.258377 4.247301 3.658524 4.333305 19 C 10.704609 8.841818 8.905118 8.891506 9.204003 20 C 7.523891 5.235992 5.261363 4.916234 5.447505 21 C 8.466706 6.264488 6.496371 6.126541 6.741793 22 C 9.421464 7.344444 7.562071 7.319304 7.844864 23 C 9.537079 7.549706 7.604773 7.516082 7.880188 24 C 8.708273 6.719978 6.581320 6.570269 6.810040 25 C 7.670593 5.523754 5.328796 5.212416 5.507915 26 C 3.259634 2.525752 1.516944 2.515470 3.006586 27 C 3.943533 3.625349 2.523339 3.559695 3.579311 28 C 4.531554 4.763613 3.792504 4.700370 4.584057 29 C 4.582551 5.102000 4.331935 5.070111 5.086038 30 C 3.997473 4.386567 3.831892 4.401470 4.703012 31 C 3.290396 3.086991 2.547875 3.127866 3.706356 32 H 3.117412 4.442467 5.132805 6.640853 7.573884 33 H 1.077578 2.830808 3.658710 4.710694 5.873544 34 H 4.604018 2.599644 1.920293 2.527192 3.068524 35 H 4.668513 2.762303 2.159376 1.090501 2.156216 36 H 7.948865 5.591261 5.831103 4.937210 5.689515 37 H 8.606933 6.406828 6.778138 6.291624 7.028671 38 H 10.224498 8.199113 8.518455 8.249782 8.826458 39 H 9.039152 7.190609 6.928653 7.044357 7.142266 40 H 7.165784 5.052787 4.618599 4.582915 4.722788 41 H 4.419110 3.873272 2.715389 3.788701 3.673376 42 H 5.406077 6.148924 5.411195 6.114220 6.043599 43 H 4.481704 5.046240 4.675637 5.087286 5.452013 44 H 2.665232 1.087370 2.178330 2.673492 4.141001 45 H 3.283874 1.087791 2.157243 2.833823 4.199355 46 H 6.142725 4.161739 2.760496 2.154097 1.087936 47 H 6.760089 4.691453 3.500101 2.167307 1.088796 48 H 5.807185 4.235902 2.801729 2.164203 1.088536 16 17 18 19 20 16 C 0.000000 17 C 2.425953 0.000000 18 C 2.222523 1.366984 0.000000 19 C 7.718655 6.598836 5.687406 0.000000 20 C 3.585557 2.530004 1.466036 4.221481 0.000000 21 C 4.709597 3.022242 2.496059 3.710362 1.397607 22 C 5.960946 4.396482 3.763634 2.447631 2.416309 23 C 6.306994 5.195585 4.259284 1.428136 2.793348 24 C 5.522077 4.930362 3.751819 2.449269 2.415919 25 C 4.142020 3.752890 2.477626 3.712916 1.397100 26 C 3.835452 6.193561 5.732084 10.294118 6.750913 27 C 4.835429 7.200570 6.552120 10.588668 7.394006 28 C 6.077605 8.476358 7.895238 11.935690 8.770053 29 C 6.520181 8.906967 8.515492 12.945054 9.535660 30 C 5.821438 8.120877 7.908262 12.713444 9.053207 31 C 4.491708 6.768327 6.556216 11.450854 7.717627 32 H 7.019777 8.422534 7.637532 9.957282 7.914956 33 H 5.498873 7.237779 7.041721 11.446662 8.022586 34 H 2.529467 4.275982 3.264104 7.120533 3.851919 35 H 2.116091 4.252495 4.323019 9.779652 5.689184 36 H 3.481327 1.075992 2.203997 6.591118 2.927955 37 H 4.814696 2.731914 2.718745 4.574217 2.152958 38 H 6.848439 5.060188 4.636388 2.663088 3.397041 39 H 6.161841 5.866922 4.619021 2.666439 3.396340 40 H 3.756441 4.016501 2.671373 4.586364 2.141194 41 H 4.860391 7.124699 6.299042 9.863569 6.960304 42 H 7.577927 9.966669 9.588000 13.970039 10.605045 43 H 6.462027 8.660959 8.591119 13.577729 9.806534 44 H 3.060584 4.679179 4.609164 9.551472 5.750857 45 H 2.612819 3.914418 3.434947 7.858227 4.297343 46 H 2.746337 4.794843 4.156313 8.492769 5.032857 47 H 2.700588 4.527501 4.398777 9.380763 5.563225 48 H 3.426836 5.714435 5.382022 10.167800 6.485911 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.405163 1.397830 0.000000 24 C 2.778967 2.417159 1.396740 0.000000 25 C 2.406665 2.780404 2.406078 1.382418 0.000000 26 C 8.006675 9.053853 9.029236 7.937321 6.724731 27 C 8.714611 9.636385 9.416484 8.208718 7.112191 28 C 10.091429 11.018764 10.782723 9.556882 8.478988 29 C 10.813032 11.837535 11.731416 10.566297 9.411073 30 C 10.258610 11.376330 11.430843 10.364311 9.128813 31 C 8.899542 10.035879 10.144094 9.126434 7.864681 32 H 8.766313 9.323024 9.097906 8.272697 7.647906 33 H 8.957876 10.008001 10.220413 9.410383 8.289274 34 H 5.171662 6.047431 5.879195 4.757165 3.587656 35 H 6.790266 8.055137 8.380830 7.520657 6.149048 36 H 2.920068 4.238668 5.259839 5.269664 4.275301 37 H 1.081300 2.128737 3.380912 3.860021 3.390219 38 H 2.142254 1.080347 2.148084 3.394225 3.860703 39 H 3.859338 3.394556 2.147286 1.080392 2.142606 40 H 3.382817 3.860277 3.387269 2.139818 1.079920 41 H 8.304813 9.114390 8.760766 7.496282 6.497300 42 H 11.888678 12.904824 12.773558 11.589034 10.452526 43 H 10.959306 12.127331 12.268113 11.252559 9.987228 44 H 6.678133 7.855433 8.218934 7.485796 6.241944 45 H 5.251085 6.310105 6.565388 5.829034 4.666164 46 H 6.391474 7.365397 7.231709 6.067170 4.845059 47 H 6.770828 7.910878 8.044092 7.063707 5.761117 48 H 7.795387 8.883759 8.867954 7.745915 6.473978 26 27 28 29 30 26 C 0.000000 27 C 1.390672 0.000000 28 C 2.398951 1.382766 0.000000 29 C 2.815018 2.423812 1.382620 0.000000 30 C 2.436441 2.783117 2.378418 1.387519 0.000000 31 C 1.389485 2.373357 2.712979 2.384867 1.379961 32 H 5.219381 5.217216 5.837711 6.421832 6.416919 33 H 3.299419 4.156783 4.572724 4.310312 3.475516 34 H 3.183448 3.589322 4.971547 5.853302 5.616069 35 H 2.703284 3.936469 4.873811 4.939467 4.025472 36 H 7.237579 8.269542 9.538212 9.933419 9.099164 37 H 8.289419 9.135442 10.493287 11.097811 10.419911 38 H 10.022241 10.651917 12.034608 12.820115 12.310127 39 H 8.176385 8.266950 9.568612 10.673238 10.610512 40 H 5.921188 6.188434 7.535828 8.523279 8.337719 41 H 2.139499 1.078131 2.143345 3.396537 3.861146 42 H 3.894343 3.393712 2.137983 1.079630 2.159461 43 H 3.399032 3.862467 3.373388 2.160340 1.079985 44 H 2.875968 4.168976 5.145577 5.204569 4.236076 45 H 3.446093 4.434927 5.672220 6.126184 5.453378 46 H 3.356723 3.618968 4.725729 5.487923 5.322175 47 H 3.999900 4.622913 5.535369 5.918952 5.450123 48 H 2.664862 3.048244 3.806527 4.220370 3.951907 31 32 33 34 35 31 C 0.000000 32 H 5.841914 0.000000 33 H 2.878330 4.148063 0.000000 34 H 4.418748 5.253053 5.157814 0.000000 35 H 2.790472 7.032544 4.431118 3.528490 0.000000 36 H 7.750807 9.266441 8.090986 5.310205 5.194024 37 H 9.043745 9.166785 9.002164 5.702432 6.803431 38 H 10.955864 10.101619 10.795739 7.067808 8.924608 39 H 9.443446 8.330484 9.800938 5.026641 8.055928 40 H 7.130538 7.187247 7.785080 2.795307 5.600164 41 H 3.357019 5.088720 4.842080 3.145950 4.416495 42 H 3.376714 7.120325 5.082523 6.901645 5.938009 43 H 2.127781 7.110375 3.742366 6.533508 4.513910 44 H 2.948567 5.146987 2.581278 3.520664 2.464691 45 H 4.132119 4.646103 3.732549 2.361726 3.245252 46 H 4.347704 7.416766 6.337029 2.607545 3.053064 47 H 4.501302 8.586464 6.693859 3.903277 2.517935 48 H 3.199073 7.635981 5.732972 3.698373 2.478332 36 37 38 39 40 36 H 0.000000 37 H 2.297409 0.000000 38 H 4.700356 2.456111 0.000000 39 H 6.281127 4.940348 4.283833 0.000000 40 H 4.740862 4.280242 4.940595 2.472526 0.000000 41 H 8.198147 8.838540 10.154317 7.450113 5.522676 42 H 10.988256 12.176569 13.891910 11.657964 9.545093 43 H 9.585904 11.034316 13.026384 11.553338 9.242537 44 H 5.546339 6.652742 8.645535 8.046052 5.850001 45 H 4.817989 5.401783 7.141778 6.379519 4.346445 46 H 5.810205 6.835800 8.392251 6.285391 3.953702 47 H 5.427477 6.973229 8.846792 7.466523 5.083607 48 H 6.717060 8.086075 9.876342 7.999491 5.623335 41 42 43 44 45 41 H 0.000000 42 H 4.275470 0.000000 43 H 4.940525 2.521903 0.000000 44 H 4.625732 6.213801 4.689121 0.000000 45 H 4.473052 7.183189 6.118056 1.769817 0.000000 46 H 3.387922 6.441088 6.184197 4.647859 4.310975 47 H 4.739947 6.824068 6.074476 4.784448 4.893362 48 H 3.332562 5.111013 4.706366 4.428175 4.766129 46 47 48 46 H 0.000000 47 H 1.771214 0.000000 48 H 1.766819 1.768456 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395140 0.0704321 0.0655757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3058421536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2660396445 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000008 0.000052 -0.000084 Rot= 1.000000 -0.000003 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000070 0.000075 -0.000099 Rot= 1.000000 -0.000003 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000664 -0.000003073 -0.000001934 2 9 -0.000005351 -0.000000639 0.000001340 3 9 -0.000001183 0.000003247 0.000003771 4 8 -0.000000342 0.000003853 -0.000005574 5 7 -0.000005390 0.000004788 0.000001436 6 7 0.000001209 -0.000003657 -0.000001194 7 7 -0.000009478 -0.000005916 -0.000003248 8 7 0.000000230 0.000000565 -0.000005891 9 7 0.000001883 -0.000000211 0.000005933 10 6 -0.000009323 0.000005959 0.000003964 11 6 0.000012971 0.000000028 0.000006277 12 6 0.000004944 0.000004136 -0.000003186 13 6 -0.000007571 -0.000005820 -0.000002650 14 6 0.000001394 0.000000146 0.000003443 15 6 0.000002465 0.000000528 -0.000001824 16 6 -0.000000934 0.000000186 -0.000003782 17 6 0.000003027 0.000002583 -0.000006943 18 6 -0.000005076 -0.000000949 0.000011143 19 6 -0.000003021 0.000001409 -0.000004328 20 6 0.000000556 -0.000003129 -0.000008225 21 6 -0.000001392 0.000002821 -0.000000664 22 6 -0.000001374 0.000000327 0.000001687 23 6 0.000001807 -0.000004195 -0.000001829 24 6 -0.000003256 0.000003695 -0.000003114 25 6 0.000002166 -0.000002577 0.000005424 26 6 0.000001937 0.000002684 -0.000003528 27 6 -0.000006124 0.000002908 -0.000003868 28 6 0.000001158 0.000004859 0.000000490 29 6 0.000004044 -0.000005138 0.000004318 30 6 0.000002938 -0.000002652 0.000003002 31 6 0.000013572 -0.000002595 -0.000005346 32 1 0.000003218 0.000002651 0.000003563 33 1 -0.000001612 0.000001735 0.000001037 34 1 0.000000390 -0.000001866 0.000007276 35 1 0.000003170 -0.000001655 -0.000002118 36 1 -0.000001135 -0.000003748 0.000001613 37 1 -0.000007282 -0.000000056 -0.000000058 38 1 -0.000003056 -0.000002398 0.000004372 39 1 0.000002212 -0.000000038 0.000000656 40 1 0.000000577 -0.000000172 -0.000002863 41 1 0.000004267 -0.000000396 0.000002109 42 1 0.000001653 0.000002921 -0.000000935 43 1 -0.000001277 0.000001367 -0.000002246 44 1 -0.000003560 -0.000000191 0.000000968 45 1 -0.000000518 -0.000001979 0.000004008 46 1 0.000004549 -0.000000367 0.000000383 47 1 0.000001951 -0.000000907 0.000000076 48 1 0.000000635 0.000000926 -0.000002940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013572 RMS 0.000003841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010658 RMS 0.000002034 Search for a local minimum. Step number 263 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 DE= 2.76D-09 DEPred=-1.59D-09 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.25D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00176 0.00203 0.00273 0.00317 0.00395 Eigenvalues --- 0.00657 0.00720 0.01002 0.01181 0.01343 Eigenvalues --- 0.01493 0.01625 0.01720 0.01781 0.01887 Eigenvalues --- 0.01972 0.02002 0.02086 0.02119 0.02171 Eigenvalues --- 0.02182 0.02201 0.02233 0.02271 0.02309 Eigenvalues --- 0.02339 0.02378 0.02415 0.02555 0.02822 Eigenvalues --- 0.03050 0.03402 0.04001 0.04217 0.04468 Eigenvalues --- 0.04570 0.04762 0.04893 0.05206 0.05367 Eigenvalues --- 0.05450 0.05609 0.05708 0.05980 0.06846 Eigenvalues --- 0.07846 0.08397 0.08432 0.08851 0.10863 Eigenvalues --- 0.12212 0.12398 0.12728 0.13378 0.13586 Eigenvalues --- 0.13974 0.14383 0.14608 0.14732 0.15121 Eigenvalues --- 0.15212 0.15432 0.15772 0.16273 0.16539 Eigenvalues --- 0.17544 0.18199 0.18376 0.19204 0.19728 Eigenvalues --- 0.19862 0.20557 0.20949 0.21651 0.21861 Eigenvalues --- 0.21951 0.22457 0.22920 0.23335 0.23556 Eigenvalues --- 0.24134 0.24586 0.25423 0.25644 0.27248 Eigenvalues --- 0.27758 0.28490 0.29121 0.29486 0.30584 Eigenvalues --- 0.32777 0.33186 0.34159 0.35219 0.35727 Eigenvalues --- 0.36387 0.36980 0.37700 0.38176 0.40167 Eigenvalues --- 0.40353 0.41521 0.42263 0.42426 0.42982 Eigenvalues --- 0.43777 0.44177 0.44609 0.45540 0.45927 Eigenvalues --- 0.46732 0.47062 0.47396 0.47866 0.48257 Eigenvalues --- 0.48657 0.48914 0.49658 0.49765 0.50391 Eigenvalues --- 0.51117 0.51873 0.53011 0.53378 0.54639 Eigenvalues --- 0.55534 0.57145 0.58054 0.59173 0.59976 Eigenvalues --- 0.61275 0.63184 0.63425 0.63757 0.67038 Eigenvalues --- 0.70113 0.73919 1.32724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.90919928D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21408 0.78592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016671 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00001 0.00000 3.27788 R2 3.23835 0.00000 -0.00001 0.00001 0.00000 3.23836 R3 2.56658 0.00001 0.00000 0.00002 0.00002 2.56661 R4 2.53122 -0.00000 -0.00000 -0.00001 -0.00001 2.53121 R5 2.64682 -0.00000 0.00000 -0.00000 -0.00000 2.64682 R6 1.83136 0.00001 0.00002 -0.00000 0.00001 1.83137 R7 2.54716 0.00000 0.00001 0.00000 0.00001 2.54717 R8 2.54393 -0.00000 -0.00001 -0.00001 -0.00002 2.54391 R9 2.71739 -0.00000 -0.00002 0.00001 -0.00001 2.71737 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00001 0.00001 -0.00000 2.56333 R12 2.48334 -0.00001 -0.00001 -0.00001 -0.00002 2.48332 R13 2.45687 -0.00000 -0.00001 0.00000 -0.00001 2.45687 R14 2.60011 0.00001 0.00002 -0.00001 0.00001 2.60013 R15 2.18950 0.00001 0.00000 0.00000 0.00000 2.18950 R16 2.03509 0.00000 0.00001 0.00001 0.00001 2.03510 R17 2.03633 0.00000 -0.00000 0.00001 0.00000 2.03633 R18 2.92364 0.00000 0.00002 -0.00001 0.00002 2.92365 R19 2.05483 0.00000 0.00001 0.00000 0.00001 2.05484 R20 2.05563 0.00000 0.00001 0.00000 0.00001 2.05564 R21 2.95117 -0.00000 -0.00001 -0.00001 -0.00001 2.95115 R22 2.86661 0.00000 -0.00000 0.00001 0.00001 2.86662 R23 2.88937 -0.00000 -0.00000 0.00001 0.00001 2.88938 R24 2.83259 -0.00000 -0.00001 -0.00000 -0.00002 2.83257 R25 2.06075 -0.00000 -0.00001 0.00000 -0.00000 2.06074 R26 2.05590 0.00000 0.00000 0.00000 0.00001 2.05591 R27 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05703 0.00000 0.00000 0.00000 0.00001 2.05704 R29 2.58323 -0.00000 -0.00001 -0.00000 -0.00001 2.58322 R30 2.03333 0.00000 0.00001 0.00000 0.00001 2.03334 R31 2.77041 -0.00000 -0.00001 0.00000 -0.00001 2.77040 R32 2.69879 0.00000 0.00000 -0.00000 -0.00000 2.69878 R33 2.64109 0.00000 0.00001 0.00000 0.00002 2.64111 R34 2.64014 0.00000 0.00000 0.00001 0.00001 2.64014 R35 2.61005 0.00001 0.00001 0.00000 0.00001 2.61006 R36 2.04336 0.00001 0.00001 0.00001 0.00002 2.04338 R37 2.64152 0.00001 0.00002 -0.00001 0.00001 2.64153 R38 2.04156 0.00000 0.00001 0.00000 0.00001 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61239 -0.00000 -0.00001 0.00000 -0.00001 2.61238 R41 2.04164 0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04075 0.00000 0.00000 0.00000 0.00001 2.04076 R43 2.62799 -0.00000 -0.00002 0.00001 -0.00001 2.62798 R44 2.62575 -0.00001 -0.00001 -0.00000 -0.00001 2.62574 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00001 2.61304 R46 2.03737 0.00000 0.00000 0.00001 0.00001 2.03738 R47 2.61277 -0.00001 -0.00000 -0.00001 -0.00002 2.61276 R48 2.62203 -0.00000 0.00000 -0.00001 -0.00001 2.62202 R49 2.04021 0.00000 0.00001 -0.00000 0.00000 2.04021 R50 2.60775 -0.00000 -0.00000 -0.00001 -0.00001 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00001 2.04088 A1 1.56068 0.00000 0.00001 -0.00001 -0.00000 1.56068 A2 1.86474 0.00000 -0.00000 0.00000 -0.00000 1.86474 A3 1.91597 -0.00000 -0.00000 -0.00000 -0.00001 1.91596 A4 2.11967 -0.00000 -0.00001 -0.00000 -0.00001 2.11966 A5 2.24491 0.00000 0.00000 0.00001 0.00001 2.24493 A6 1.78092 -0.00000 -0.00000 0.00000 -0.00000 1.78092 A7 1.78369 0.00000 0.00000 -0.00000 -0.00000 1.78369 A8 1.95956 0.00000 0.00000 0.00000 0.00001 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 -0.00001 0.00001 0.00000 2.11951 A11 2.14763 -0.00000 0.00001 -0.00000 0.00000 2.14763 A12 1.92815 0.00000 0.00000 0.00001 0.00001 1.92816 A13 2.13674 -0.00000 -0.00000 0.00000 -0.00000 2.13674 A14 2.21825 -0.00000 0.00000 -0.00001 -0.00001 2.21824 A15 1.97405 0.00000 0.00001 -0.00000 0.00000 1.97405 A16 1.88669 0.00000 -0.00000 0.00002 0.00002 1.88672 A17 1.87852 -0.00000 0.00001 -0.00002 -0.00001 1.87851 A18 1.92569 0.00000 0.00001 -0.00001 0.00000 1.92569 A19 1.89644 -0.00000 -0.00001 0.00000 -0.00000 1.89644 A20 1.90080 -0.00000 -0.00001 -0.00000 -0.00001 1.90079 A21 1.92041 -0.00000 -0.00002 -0.00001 -0.00003 1.92039 A22 1.92719 0.00000 -0.00001 0.00001 -0.00000 1.92719 A23 1.86252 0.00000 -0.00001 0.00000 -0.00000 1.86251 A24 1.90325 0.00000 0.00002 0.00001 0.00002 1.90328 A25 1.93791 0.00000 0.00000 -0.00000 0.00000 1.93791 A26 1.91248 -0.00000 0.00001 -0.00001 0.00001 1.91249 A27 1.93825 -0.00000 -0.00002 -0.00000 -0.00003 1.93822 A28 1.91926 0.00000 0.00001 0.00000 0.00001 1.91928 A29 1.87950 0.00000 0.00001 -0.00001 0.00000 1.87950 A30 1.91683 0.00000 0.00001 -0.00000 0.00001 1.91685 A31 1.91403 0.00000 -0.00001 0.00000 -0.00001 1.91403 A32 1.89513 -0.00000 -0.00000 0.00001 0.00001 1.89514 A33 1.91374 -0.00000 -0.00001 -0.00000 -0.00002 1.91373 A34 1.93113 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 -0.00001 0.00001 0.00000 1.92709 A36 1.90099 0.00000 0.00001 -0.00001 0.00000 1.90099 A37 1.89439 0.00000 0.00001 0.00000 0.00001 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 0.00000 1.89587 A39 1.98504 -0.00000 -0.00001 0.00000 -0.00000 1.98503 A40 2.14217 0.00000 -0.00001 0.00001 -0.00000 2.14217 A41 2.15597 0.00000 0.00001 -0.00001 0.00000 2.15597 A42 1.92916 0.00000 0.00000 0.00001 0.00001 1.92916 A43 2.11097 0.00000 0.00000 0.00001 0.00001 2.11098 A44 2.24272 -0.00000 -0.00000 -0.00001 -0.00001 2.24270 A45 1.99029 -0.00000 -0.00001 -0.00000 -0.00001 1.99028 A46 2.08534 -0.00000 -0.00001 0.00000 -0.00001 2.08533 A47 2.20750 0.00000 0.00002 -0.00000 0.00002 2.20752 A48 2.11675 -0.00000 -0.00002 0.00000 -0.00001 2.11673 A49 2.09138 0.00000 0.00002 -0.00000 0.00001 2.09139 A50 2.07506 0.00000 -0.00000 0.00000 -0.00000 2.07506 A51 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00001 -0.00001 -0.00000 2.09496 A53 2.07946 0.00000 -0.00001 0.00002 0.00001 2.07946 A54 2.09218 -0.00000 -0.00000 -0.00000 -0.00000 2.09217 A55 2.10304 0.00000 -0.00000 0.00001 0.00001 2.10305 A56 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09471 -0.00000 -0.00002 0.00001 -0.00001 2.09470 A58 2.09837 0.00000 0.00002 -0.00001 0.00001 2.09838 A59 2.09010 0.00000 -0.00001 0.00001 0.00000 2.09010 A60 2.09331 0.00000 0.00001 -0.00000 0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00000 -0.00001 2.08816 A62 2.10171 0.00000 -0.00000 0.00001 0.00000 2.10171 A63 2.10709 0.00000 0.00001 -0.00000 0.00000 2.10710 A64 2.07834 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 -0.00000 0.00000 0.00000 2.09773 A66 2.10059 0.00000 0.00001 0.00001 0.00002 2.10060 A67 2.13659 -0.00000 -0.00000 0.00000 -0.00000 2.13658 A68 2.04601 -0.00000 -0.00000 -0.00001 -0.00001 2.04600 A69 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 -0.00000 0.00001 -0.00001 0.00000 2.08740 A71 2.10555 -0.00000 -0.00001 0.00001 -0.00000 2.10555 A72 2.07184 -0.00000 -0.00000 -0.00001 -0.00001 2.07184 A73 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07432 A74 2.13701 0.00000 0.00000 0.00001 0.00001 2.13702 A75 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 A76 2.09479 0.00000 0.00001 0.00000 0.00001 2.09480 A77 2.12334 -0.00000 -0.00001 -0.00000 -0.00001 2.12332 A78 2.07740 -0.00000 -0.00001 -0.00000 -0.00001 2.07739 A79 2.12432 -0.00000 -0.00001 0.00001 0.00000 2.12432 A80 2.08145 0.00000 0.00001 -0.00001 0.00001 2.08146 A81 2.07659 -0.00000 0.00000 -0.00001 -0.00001 2.07659 A82 2.05562 -0.00000 -0.00001 0.00000 -0.00001 2.05561 A83 2.15070 0.00000 0.00001 0.00001 0.00002 2.15071 A84 3.14443 -0.00000 -0.00002 0.00001 -0.00002 3.14441 A85 3.14241 0.00000 0.00006 0.00002 0.00009 3.14250 D1 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00065 D2 3.13543 0.00000 0.00002 0.00000 0.00003 3.13545 D3 0.00630 -0.00000 -0.00000 -0.00002 -0.00003 0.00628 D4 -3.10945 0.00000 0.00000 0.00003 0.00003 -3.10943 D5 1.14852 -0.00000 -0.00015 0.00005 -0.00010 1.14843 D6 -0.95329 -0.00000 -0.00015 0.00004 -0.00011 -0.95340 D7 -3.03058 -0.00000 -0.00016 0.00005 -0.00011 -3.03069 D8 0.00641 0.00000 0.00005 -0.00003 0.00002 0.00644 D9 3.07646 0.00000 -0.00006 0.00002 -0.00003 3.07643 D10 -0.00873 0.00000 -0.00003 0.00004 0.00001 -0.00873 D11 -3.14110 0.00000 0.00001 0.00002 0.00003 -3.14108 D12 -3.07219 0.00000 0.00009 -0.00002 0.00007 -3.07211 D13 0.07863 0.00000 0.00012 -0.00003 0.00009 0.07872 D14 -1.41113 0.00000 0.00005 -0.00007 -0.00002 -1.41115 D15 2.73450 -0.00000 0.00004 -0.00008 -0.00004 2.73445 D16 0.68391 0.00000 0.00005 -0.00008 -0.00003 0.68387 D17 1.64425 0.00000 -0.00008 -0.00001 -0.00009 1.64416 D18 -0.49331 -0.00000 -0.00009 -0.00002 -0.00011 -0.49342 D19 -2.54390 -0.00000 -0.00008 -0.00002 -0.00010 -2.54400 D20 -0.00230 -0.00000 -0.00006 0.00001 -0.00005 -0.00235 D21 3.13089 -0.00000 -0.00003 0.00001 -0.00002 3.13087 D22 -0.00269 0.00000 0.00004 0.00001 0.00006 -0.00264 D23 -3.13574 0.00000 0.00001 0.00001 0.00003 -3.13571 D24 0.00670 -0.00000 -0.00001 -0.00003 -0.00004 0.00666 D25 3.13853 -0.00000 -0.00004 -0.00001 -0.00005 3.13848 D26 -0.00521 -0.00000 -0.00000 0.00001 0.00000 -0.00521 D27 -3.14125 -0.00000 -0.00003 0.00002 -0.00001 -3.14125 D28 0.01034 -0.00000 0.00000 -0.00003 -0.00002 0.01032 D29 3.14082 -0.00000 0.00001 -0.00002 -0.00002 3.14080 D30 1.20662 -0.00000 -0.00006 -0.00000 -0.00006 1.20656 D31 -2.96037 -0.00000 -0.00007 0.00000 -0.00006 -2.96043 D32 -0.85140 -0.00000 -0.00004 0.00000 -0.00004 -0.85144 D33 -2.96089 0.00000 -0.00005 0.00002 -0.00003 -2.96092 D34 -0.84469 0.00000 -0.00006 0.00003 -0.00003 -0.84472 D35 1.26427 0.00000 -0.00003 0.00002 -0.00001 1.26427 D36 -0.87813 -0.00000 -0.00007 0.00002 -0.00005 -0.87818 D37 1.23806 -0.00000 -0.00007 0.00003 -0.00005 1.23802 D38 -2.93615 0.00000 -0.00005 0.00002 -0.00003 -2.93618 D39 -0.96037 -0.00000 0.00001 0.00001 0.00001 -0.96036 D40 1.16492 -0.00000 0.00002 0.00000 0.00002 1.16494 D41 -3.05622 -0.00000 0.00002 0.00001 0.00004 -3.05618 D42 -3.07243 0.00000 0.00002 0.00001 0.00003 -3.07240 D43 -0.94714 0.00000 0.00003 0.00000 0.00004 -0.94710 D44 1.11491 0.00000 0.00004 0.00001 0.00005 1.11496 D45 1.08630 -0.00000 0.00000 0.00001 0.00001 1.08631 D46 -3.07160 0.00000 0.00001 0.00000 0.00002 -3.07158 D47 -1.00955 0.00000 0.00002 0.00001 0.00003 -1.00951 D48 0.06410 0.00000 -0.00003 0.00004 0.00001 0.06411 D49 -3.07967 -0.00000 0.00000 -0.00001 -0.00001 -3.07967 D50 2.15694 -0.00000 -0.00006 0.00004 -0.00002 2.15692 D51 -0.98682 -0.00000 -0.00002 -0.00002 -0.00004 -0.98686 D52 -2.02273 0.00000 -0.00003 0.00004 0.00001 -2.02272 D53 1.11669 -0.00000 0.00001 -0.00001 -0.00001 1.11669 D54 1.01146 0.00000 -0.00027 -0.00001 -0.00028 1.01118 D55 3.10867 -0.00000 -0.00027 -0.00002 -0.00029 3.10838 D56 -1.07505 -0.00000 -0.00027 -0.00002 -0.00029 -1.07533 D57 -1.11525 -0.00000 -0.00028 -0.00001 -0.00028 -1.11554 D58 0.98195 -0.00000 -0.00027 -0.00002 -0.00029 0.98166 D59 3.08143 -0.00000 -0.00028 -0.00002 -0.00029 3.08114 D60 3.08666 -0.00000 -0.00028 -0.00002 -0.00030 3.08636 D61 -1.09932 -0.00000 -0.00028 -0.00003 -0.00031 -1.09962 D62 1.00016 -0.00000 -0.00028 -0.00003 -0.00031 0.99985 D63 2.30273 0.00000 0.00005 -0.00002 0.00003 2.30276 D64 -0.84491 0.00000 0.00008 -0.00003 0.00004 -0.84486 D65 -1.84245 -0.00000 0.00004 -0.00003 0.00001 -1.84244 D66 1.29309 -0.00000 0.00006 -0.00004 0.00002 1.29312 D67 0.25037 0.00000 0.00004 -0.00002 0.00002 0.25038 D68 -2.89727 0.00000 0.00006 -0.00003 0.00003 -2.89724 D69 -0.01064 0.00000 -0.00000 0.00003 0.00003 -0.01061 D70 -3.14020 0.00000 -0.00000 0.00003 0.00003 -3.14017 D71 3.10264 -0.00000 -0.00000 -0.00002 -0.00002 3.10262 D72 -0.02692 -0.00000 -0.00001 -0.00002 -0.00003 -0.02695 D73 2.88001 0.00000 0.00012 -0.00002 0.00010 2.88010 D74 -0.26223 0.00000 0.00012 0.00001 0.00013 -0.26209 D75 -0.27421 0.00000 0.00012 -0.00002 0.00010 -0.27411 D76 2.86674 0.00000 0.00012 0.00002 0.00014 2.86688 D77 3.13001 0.00000 0.00002 0.00003 0.00005 3.13006 D78 -0.03224 0.00000 0.00004 0.00005 0.00009 -0.03215 D79 -0.01095 -0.00000 0.00002 -0.00000 0.00002 -0.01093 D80 3.10998 0.00000 0.00004 0.00002 0.00006 3.11004 D81 -3.13314 -0.00000 -0.00003 -0.00004 -0.00008 -3.13321 D82 0.00079 -0.00000 -0.00003 -0.00003 -0.00006 0.00073 D83 0.00783 -0.00000 -0.00003 -0.00001 -0.00004 0.00779 D84 -3.14143 0.00000 -0.00003 0.00001 -0.00002 -3.14145 D85 0.00614 0.00000 0.00001 0.00001 0.00002 0.00615 D86 3.13790 0.00000 0.00002 0.00001 0.00003 3.13794 D87 -3.11498 -0.00000 -0.00002 -0.00001 -0.00002 -3.11500 D88 0.01679 -0.00000 -0.00000 -0.00000 -0.00001 0.01678 D89 3.14095 -0.00000 -0.00004 -0.00004 -0.00008 3.14087 D90 0.00191 -0.00000 -0.00002 -0.00001 -0.00003 0.00188 D91 0.00910 -0.00000 -0.00006 -0.00004 -0.00010 0.00900 D92 -3.12995 -0.00000 -0.00003 -0.00001 -0.00004 -3.12999 D93 3.13917 0.00000 0.00003 0.00003 0.00006 3.13923 D94 -0.00002 0.00000 0.00003 0.00002 0.00005 0.00002 D95 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13901 -0.00000 0.00000 -0.00001 -0.00001 3.13901 D97 0.00004 0.00000 0.00002 0.00001 0.00003 0.00007 D98 -3.13380 0.00000 0.00002 -0.00001 0.00001 -3.13379 D99 3.13922 0.00000 0.00002 0.00002 0.00004 3.13926 D100 0.00538 0.00000 0.00002 0.00000 0.00002 0.00540 D101 3.13454 0.00000 0.00002 0.00000 0.00002 3.13456 D102 -0.01704 -0.00000 0.00001 -0.00003 -0.00002 -0.01707 D103 -0.00499 0.00000 -0.00001 0.00005 0.00004 -0.00495 D104 3.12661 -0.00000 -0.00003 0.00002 -0.00001 3.12661 D105 0.03261 -0.00000 -0.00002 0.00001 -0.00002 0.03259 D106 -3.13464 0.00000 0.00000 0.00001 0.00001 -3.13463 D107 -3.11109 -0.00000 0.00001 -0.00004 -0.00003 -3.11113 D108 0.00485 0.00000 0.00003 -0.00004 -0.00000 0.00484 D109 -3.13944 -0.00000 0.00000 -0.00003 -0.00003 -3.13947 D110 -0.00042 -0.00000 -0.00002 -0.00003 -0.00005 -0.00047 D111 0.01225 0.00000 0.00002 0.00000 0.00002 0.01227 D112 -3.13191 -0.00000 -0.00000 0.00000 -0.00000 -3.13192 D113 -3.13799 -0.00000 0.00001 -0.00001 0.00000 -3.13798 D114 -0.00492 -0.00000 -0.00002 0.00000 -0.00001 -0.00494 D115 0.00618 0.00000 0.00003 -0.00001 0.00002 0.00620 D116 3.13925 0.00000 0.00000 0.00000 0.00001 3.13925 D117 -0.00628 0.00000 -0.00001 0.00002 0.00001 -0.00627 D118 3.12992 0.00000 -0.00000 0.00002 0.00002 3.12994 D119 -3.13920 0.00000 0.00002 0.00001 0.00003 -3.13917 D120 -0.00300 0.00000 0.00003 0.00001 0.00004 -0.00296 D121 3.11707 0.00000 0.00000 0.00001 0.00001 3.11708 D122 0.00085 -0.00000 -0.00002 0.00000 -0.00002 0.00083 D123 -0.01926 0.00000 -0.00001 0.00001 0.00000 -0.01926 D124 -3.13548 -0.00000 -0.00003 0.00000 -0.00003 -3.13551 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000886 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-4.238037D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064274 6.675691 2 9 0 -1.752078 11.004205 3.035833 3 9 0 2.296318 9.258739 -0.100019 4 8 0 1.182301 8.323122 4.443793 5 7 0 1.088856 11.261579 5.002151 6 7 0 2.345357 11.047079 5.440370 7 7 0 2.230161 12.965996 4.247745 8 7 0 -0.469185 7.321279 6.504816 9 7 0 3.560796 4.031839 12.060141 10 6 0 2.985798 12.095814 4.963123 11 6 0 1.043354 12.403360 4.290486 12 6 0 0.041204 10.303167 5.229384 13 6 0 0.060707 9.131456 4.219271 14 6 0 -1.251241 8.299398 4.378413 15 6 0 -1.236361 7.070986 3.468134 16 6 0 -1.416654 7.872541 5.805731 17 6 0 -2.172762 7.350940 8.051056 18 6 0 -0.872589 7.022500 7.785900 19 6 0 2.813059 4.542548 11.337300 20 6 0 0.073901 6.393673 8.712174 21 6 0 -0.174348 6.353316 10.086973 22 6 0 0.717559 5.746428 10.949445 23 6 0 1.888258 5.170091 10.448197 24 6 0 2.150184 5.213555 9.076924 25 6 0 1.249489 5.820075 8.221382 26 6 0 0.169089 9.642179 2.795001 27 6 0 1.207098 9.216980 1.972992 28 6 0 1.289294 9.683985 0.674076 29 6 0 0.369494 10.570339 0.144966 30 6 0 -0.666677 11.007020 0.957896 31 6 0 -0.744656 10.537891 2.253317 32 1 0 4.037209 12.242292 5.144375 33 1 0 0.133750 12.770110 3.844062 34 1 0 1.064412 7.914955 5.314824 35 1 0 -2.087819 8.945219 4.109638 36 1 0 -2.732578 7.191861 8.956082 37 1 0 -1.064038 6.817177 10.490099 38 1 0 0.522182 5.721143 12.011684 39 1 0 3.056730 4.769645 8.691739 40 1 0 1.444419 5.849663 7.159610 41 1 0 1.945716 8.532822 2.358673 42 1 0 0.472482 10.911490 -0.874159 43 1 0 -1.409186 11.707109 0.604439 44 1 0 -0.911004 10.826174 5.183058 45 1 0 0.174136 9.901094 6.231365 46 1 0 -0.369857 6.455000 3.699097 47 1 0 -2.138623 6.478013 3.608782 48 1 0 -1.178017 7.372887 2.423925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818816 0.000000 3 F 8.625004 5.410150 0.000000 4 O 4.664161 4.216768 4.771021 0.000000 5 N 5.382785 3.464614 5.612617 2.992495 0.000000 6 N 6.163553 4.751064 5.822068 3.125029 1.347903 7 N 7.502778 4.601694 5.714121 4.763688 2.185576 8 N 2.552338 5.219540 7.417924 2.824696 4.495715 9 N 9.330559 12.580884 13.296197 9.059862 10.401675 10 C 7.340824 5.230060 5.844637 4.213729 2.072646 11 C 6.332959 3.368417 5.543924 4.085481 1.346180 12 C 3.972979 2.918729 5.880382 2.416575 1.437972 13 C 3.996035 2.862499 4.865225 1.400638 2.491469 14 C 2.840368 3.060937 5.793260 2.434535 3.826175 15 C 3.749587 3.990370 5.477024 2.893040 5.031989 16 C 1.734579 4.194301 7.112354 2.968579 4.290559 17 C 1.713664 6.218985 9.489594 5.021348 5.935240 18 C 2.539399 6.260240 8.788085 4.133263 5.437492 19 C 8.174921 11.467686 12.382316 8.029480 9.394273 20 C 3.976433 7.537377 9.529033 4.813564 6.204105 21 C 4.692620 8.592937 10.877522 6.129120 7.179286 22 C 6.063028 9.816750 11.701259 7.012763 8.119425 23 C 6.751549 10.110987 11.320266 6.818566 8.210036 24 C 6.280716 9.233311 10.030012 5.663223 7.369449 25 C 4.968436 7.923037 9.064544 4.532100 6.324493 26 C 5.196110 2.367276 3.612930 2.342013 2.887895 27 C 6.352437 3.616701 2.342118 2.627633 3.656525 28 C 7.498997 4.070727 1.339460 4.009260 4.610988 29 C 7.723538 3.611983 2.343707 4.918389 4.958582 30 C 6.809040 2.344339 3.599307 4.772160 4.416186 31 C 5.508472 1.358189 4.052399 3.662862 3.382540 32 H 8.245909 6.284477 6.279805 4.899103 3.110436 33 H 6.276704 2.707029 5.706330 4.608128 2.128159 34 H 4.198867 4.761290 5.713481 0.969120 3.361287 35 H 2.833457 2.346316 6.086063 3.345497 4.031547 36 H 2.447656 7.109479 10.562895 6.080031 6.841019 37 H 4.415212 8.577335 11.375580 6.623574 7.382766 38 H 6.760818 10.660624 12.741879 8.029883 8.952715 39 H 7.103608 9.694516 9.900767 5.846856 7.722098 40 H 4.904705 7.334332 8.065342 3.682712 5.836942 41 H 6.510424 4.498884 2.587478 2.230359 3.894650 42 H 8.747243 4.499478 2.580166 5.956854 5.918910 43 H 7.236560 2.554080 4.496837 5.736534 5.077261 44 H 3.719148 2.312936 6.376101 3.345700 2.054689 45 H 3.612811 3.890833 6.708405 2.588784 2.049049 46 H 4.228099 4.800595 5.422427 2.540403 5.189315 47 H 3.536876 4.578657 6.415321 3.889757 5.936379 48 H 4.640905 3.726988 4.690174 3.248679 5.187281 6 7 8 9 10 6 N 0.000000 7 N 2.262270 0.000000 8 N 4.789183 6.651591 0.000000 9 N 9.721741 11.942499 7.610703 0.000000 10 C 1.318247 1.356455 6.091790 10.757601 0.000000 11 C 2.203847 1.314114 5.746180 11.695615 2.078488 12 C 2.430441 3.584105 3.283120 9.918484 3.457617 13 C 3.221851 4.405796 2.963316 9.986789 4.230472 14 C 4.648981 5.823605 2.467776 10.018817 5.719017 15 C 5.703309 6.883002 3.142077 10.299112 6.731308 16 C 4.935981 6.455220 1.300118 8.868125 6.158539 17 C 6.394570 8.085776 2.300851 7.743570 7.658976 18 C 5.661618 7.580946 1.375928 6.846027 6.970921 19 C 8.792125 11.025246 6.468955 1.158634 9.884928 20 C 6.125227 8.232619 2.455163 5.380109 7.419497 21 C 7.069034 9.143620 3.722329 4.820160 8.319654 22 C 7.816427 9.966088 4.862432 3.501065 9.016411 23 C 7.734744 9.966877 5.073007 2.586767 8.902599 24 C 6.876962 9.133877 4.233123 3.505120 8.061457 25 C 6.021339 8.235028 2.855530 4.824521 7.281203 26 C 3.702413 4.172079 4.422296 11.349996 4.319135 27 C 4.082598 4.502920 5.190475 11.583443 4.515789 28 C 5.068615 4.942463 6.532393 12.913131 5.204899 29 C 5.672091 5.102357 7.190790 13.960937 5.690937 30 C 5.400605 4.801288 6.662734 13.776231 5.528824 31 C 4.468195 4.327005 5.338326 12.531537 4.866874 32 H 2.092489 2.143156 6.809901 10.745525 1.076928 33 H 3.226180 2.143891 6.093677 12.474212 3.137061 34 H 3.386263 5.292508 2.029890 8.173727 4.614650 35 H 5.083475 5.901752 3.315725 10.920560 6.032933 36 H 7.280685 8.951975 3.338922 7.695938 8.525978 37 H 7.417264 9.360914 4.060844 5.622475 8.649430 38 H 8.652845 10.755642 5.819694 3.476962 9.817741 39 H 7.105183 9.360153 4.870888 3.484906 8.220727 40 H 5.548028 7.729072 2.501258 5.639036 6.798147 41 H 3.997256 4.827270 4.948746 10.815998 4.534296 42 H 6.587816 5.791747 8.259880 14.972087 6.464770 43 H 6.157797 5.301257 7.411717 14.657544 6.202025 44 H 3.273973 3.914150 3.771808 10.651490 4.104318 45 H 2.579371 4.189942 2.672841 8.938246 3.785588 46 H 5.611738 7.032366 2.938089 9.551377 6.684083 47 H 6.658615 7.847832 3.447482 10.482967 7.723575 48 H 5.917161 6.798887 4.142315 11.246137 6.789030 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702702 2.531730 1.561683 0.000000 15 C 5.857267 3.896302 2.547965 1.528995 0.000000 16 C 5.373633 2.892312 2.506854 1.498934 2.477772 17 C 7.071934 4.645334 4.779247 3.903470 4.685979 18 C 6.696448 4.258353 4.247302 3.658526 4.333334 19 C 10.704289 8.841638 8.905047 8.891488 9.204053 20 C 7.523796 5.235938 5.261351 4.916225 5.447522 21 C 8.466705 6.264500 6.496402 6.126548 6.741807 22 C 9.421392 7.344415 7.562084 7.319309 7.844889 23 C 9.536847 7.549576 7.604728 7.516069 7.880224 24 C 8.707948 6.719785 6.581235 6.570245 6.810085 25 C 7.670337 5.523596 5.328728 5.212398 5.507958 26 C 3.259592 2.525763 1.516947 2.515471 3.006565 27 C 3.943427 3.625355 2.523350 3.559696 3.579277 28 C 4.531436 4.763606 3.792509 4.700374 4.584043 29 C 4.582509 5.102005 4.331939 5.070111 5.086028 30 C 3.997516 4.386584 3.831892 4.401463 4.702999 31 C 3.290443 3.087013 2.547871 3.127861 3.706344 32 H 3.117409 4.442464 5.132805 6.640844 7.573819 33 H 1.077580 2.830811 3.658677 4.710732 5.873546 34 H 4.603856 2.599579 1.920296 2.527234 3.068568 35 H 4.668586 2.762353 2.159367 1.090499 2.156213 36 H 7.948911 5.591277 5.831111 4.937211 5.689539 37 H 8.607075 6.406935 6.778217 6.291640 7.028664 38 H 10.224507 8.199139 8.518503 8.249803 8.826483 39 H 9.038712 7.190352 6.928529 7.044327 7.142328 40 H 7.165450 5.052573 4.618487 4.582886 4.722840 41 H 4.418962 3.873276 2.715409 3.788716 3.673347 42 H 5.406028 6.148926 5.411202 6.114226 6.043601 43 H 4.481815 5.046266 4.675637 5.087271 5.451995 44 H 2.665280 1.087374 2.178343 2.673539 4.141045 45 H 3.283883 1.087796 2.157251 2.833824 4.199340 46 H 6.142467 4.161627 2.760323 2.154092 1.087939 47 H 6.760136 4.691460 3.500072 2.167308 1.088796 48 H 5.807254 4.235993 2.801833 2.164210 1.088540 16 17 18 19 20 16 C 0.000000 17 C 2.425954 0.000000 18 C 2.222531 1.366979 0.000000 19 C 7.718652 6.598854 5.687408 0.000000 20 C 3.585557 2.530006 1.466032 4.221485 0.000000 21 C 4.709608 3.022229 2.496054 3.710363 1.397616 22 C 5.960958 4.396484 3.763635 2.447627 2.416320 23 C 6.306994 5.195601 4.259287 1.428135 2.793353 24 C 5.522068 4.930383 3.751824 2.449277 2.415920 25 C 4.142017 3.752913 2.477637 3.712920 1.397103 26 C 3.835452 6.193558 5.732092 10.294061 6.750910 27 C 4.835439 7.200585 6.552155 10.588658 7.394036 28 C 6.077612 8.476366 7.895270 11.935686 8.770083 29 C 6.520176 8.906956 8.515503 12.945023 9.535668 30 C 5.821420 8.120846 7.908252 12.713379 9.053191 31 C 4.491694 6.768303 6.556204 11.450774 7.717604 32 H 7.019739 8.422462 7.637408 9.956752 7.914755 33 H 5.498916 7.237832 7.041720 11.446401 8.022534 34 H 2.529521 4.276024 3.264148 7.120471 3.851934 35 H 2.116089 4.252496 4.323023 9.779632 5.689179 36 H 3.481336 1.075998 2.203990 6.591141 2.927955 37 H 4.814711 2.731868 2.718733 4.574229 2.152970 38 H 6.848464 5.060191 4.636396 2.663080 3.397060 39 H 6.161832 5.866954 4.619031 2.666448 3.396344 40 H 3.756430 4.016530 2.671388 4.586373 2.141197 41 H 4.860423 7.124741 6.299103 9.863585 6.960361 42 H 7.577926 9.966659 9.588017 13.970020 10.605061 43 H 6.461997 8.660910 8.591093 13.577651 9.806504 44 H 3.060613 4.679177 4.609143 9.551298 5.750805 45 H 2.612815 3.914396 3.434896 7.858021 4.297262 46 H 2.746472 4.795073 4.156531 8.492972 5.033053 47 H 2.700468 4.527357 4.398593 9.380574 5.563001 48 H 3.426837 5.714420 5.382084 10.167977 6.486003 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405171 1.397837 0.000000 24 C 2.778975 2.417168 1.396741 0.000000 25 C 2.406676 2.780414 2.406078 1.382415 0.000000 26 C 8.006712 9.053875 9.029204 7.937254 6.724682 27 C 8.714680 9.636446 9.416496 8.208694 7.112182 28 C 10.091494 11.018822 10.782738 9.556868 8.478987 29 C 10.813073 11.837568 11.731406 10.566260 9.411051 30 C 10.258626 11.376335 11.430803 10.364244 9.128764 31 C 8.899556 10.035878 10.144042 9.126350 7.864617 32 H 8.766215 9.322830 9.097502 8.272178 7.647498 33 H 8.957908 10.007967 10.220234 9.410120 8.289076 34 H 5.171716 6.047460 5.879160 4.757084 3.587597 35 H 6.790277 8.055145 8.380818 7.520632 6.149031 36 H 2.920036 4.238657 5.259856 5.269692 4.275329 37 H 1.081308 2.128753 3.380932 3.860038 3.390236 38 H 2.142267 1.080353 2.148095 3.394238 3.860719 39 H 3.859347 3.394564 2.147285 1.080393 2.142606 40 H 3.382829 3.860289 3.387273 2.139819 1.079923 41 H 8.304911 9.114479 8.760803 7.496281 6.497314 42 H 11.888724 12.904865 12.773560 11.589011 10.452517 43 H 10.959306 12.127321 12.268061 11.252482 9.987169 44 H 6.678136 7.855397 8.218810 7.485623 6.241808 45 H 5.251084 6.310058 6.565232 5.828806 4.665968 46 H 6.391676 7.365602 7.231904 6.067356 4.845253 47 H 6.770590 7.910646 8.043881 7.063518 5.760925 48 H 7.795459 8.883865 8.868105 7.746097 6.474142 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398944 1.382763 0.000000 29 C 2.815018 2.423807 1.382610 0.000000 30 C 2.436443 2.783110 2.378403 1.387514 0.000000 31 C 1.389479 2.373338 2.712953 2.384853 1.379956 32 H 5.219435 5.217252 5.837769 6.421966 6.417091 33 H 3.299353 4.156647 4.572556 4.310207 3.475504 34 H 3.183460 3.589355 4.971578 5.853324 5.616081 35 H 2.703268 3.936443 4.873782 4.939436 4.025438 36 H 7.237586 8.269565 9.538227 9.933415 9.099142 37 H 8.289498 9.135547 10.493383 11.097883 10.419961 38 H 10.022297 10.652010 12.034697 12.820180 12.310164 39 H 8.176281 8.266890 9.568568 10.673172 10.610417 40 H 5.921103 6.188388 7.535798 8.523232 8.337645 41 H 2.139500 1.078136 2.143346 3.396535 3.861144 42 H 3.894346 3.393714 2.137985 1.079633 2.159452 43 H 3.399037 3.862464 3.373378 2.160340 1.079989 44 H 2.875980 4.168979 5.145564 5.204565 4.236083 45 H 3.446108 4.434948 5.672229 6.126198 5.453396 46 H 3.356481 3.618667 4.725450 5.487668 5.321952 47 H 3.999965 4.622942 5.535465 5.919105 5.450297 48 H 2.664973 3.048408 3.806675 4.220444 3.951916 31 32 33 34 35 31 C 0.000000 32 H 5.842041 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418750 5.252848 5.157693 0.000000 35 H 2.790452 7.032591 4.431218 3.528524 0.000000 36 H 7.750795 9.266390 8.091073 5.310251 5.194035 37 H 9.043799 9.166862 9.002328 5.702534 6.803453 38 H 10.955897 10.101521 10.795780 7.067868 8.924634 39 H 9.443330 8.329800 9.800572 5.026515 8.055895 40 H 7.130446 7.186754 7.784812 2.795188 5.600134 41 H 3.357008 5.088678 4.841922 3.145995 4.416486 42 H 3.376700 7.120469 5.082403 6.901675 5.937979 43 H 2.127785 7.110603 3.742430 6.533518 4.513868 44 H 2.948586 5.147009 2.581339 3.520629 2.464775 45 H 4.132138 4.646083 3.732573 2.361649 3.245283 46 H 4.347500 7.416455 6.336817 2.607523 3.053052 47 H 4.501449 8.586376 6.693992 3.903181 2.518043 48 H 3.199088 7.636134 5.733022 3.698598 2.478224 36 37 38 39 40 36 H 0.000000 37 H 2.297307 0.000000 38 H 4.700338 2.456136 0.000000 39 H 6.281170 4.940367 4.283844 0.000000 40 H 4.740898 4.280258 4.940613 2.472529 0.000000 41 H 8.198196 8.838674 10.154438 7.450072 5.522648 42 H 10.988252 12.176644 13.891980 11.657915 9.545062 43 H 9.585864 11.034348 13.026404 11.553235 9.242457 44 H 5.546357 6.652831 8.645548 8.045825 5.849824 45 H 4.817989 5.401891 7.141793 6.379228 4.346188 46 H 5.810448 6.835991 8.392460 6.285570 3.953882 47 H 5.427336 6.972969 8.846553 7.466369 5.083443 48 H 6.717031 8.086097 9.876439 7.999715 5.623531 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940527 2.521892 0.000000 44 H 4.625739 6.213790 4.689135 0.000000 45 H 4.473076 7.183202 6.118080 1.769817 0.000000 46 H 3.387618 6.440846 6.183992 4.647810 4.310901 47 H 4.739920 6.824247 6.074669 4.784547 4.893289 48 H 3.332779 5.111087 4.706320 4.428239 4.766209 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766834 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395138 0.0704339 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3108465058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2710439510 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000008 -0.000049 0.000080 Rot= 1.000000 0.000002 -0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000521 -0.000001793 0.000000005 2 9 0.000001448 -0.000001634 -0.000001568 3 9 0.000003635 0.000001219 0.000000267 4 8 0.000001364 -0.000000476 0.000001011 5 7 0.000000051 -0.000001214 0.000003222 6 7 0.000001629 0.000001839 0.000001549 7 7 0.000000173 0.000002641 0.000003650 8 7 0.000002882 -0.000001944 -0.000001688 9 7 -0.000001590 0.000000202 0.000000885 10 6 -0.000003371 -0.000000302 0.000000732 11 6 -0.000001772 0.000002485 -0.000001417 12 6 -0.000003564 -0.000000547 -0.000000177 13 6 -0.000001712 0.000000432 -0.000000188 14 6 0.000001004 -0.000000370 -0.000002951 15 6 0.000001738 -0.000000025 -0.000001402 16 6 -0.000000450 -0.000000528 0.000000047 17 6 -0.000003535 -0.000001418 -0.000003014 18 6 -0.000000960 -0.000000369 0.000000981 19 6 0.000000019 0.000000358 0.000001373 20 6 0.000001773 -0.000001646 0.000001737 21 6 -0.000001325 -0.000000526 -0.000002733 22 6 -0.000002584 -0.000000660 -0.000000742 23 6 -0.000001647 0.000000053 -0.000001068 24 6 -0.000001184 0.000001065 0.000000355 25 6 -0.000002236 0.000001050 0.000001886 26 6 -0.000000268 0.000000431 -0.000000398 27 6 0.000001503 0.000000695 0.000001622 28 6 0.000004065 -0.000000297 0.000000439 29 6 0.000001063 0.000001461 -0.000001453 30 6 -0.000000786 0.000000624 0.000001559 31 6 -0.000000560 0.000001852 0.000001951 32 1 -0.000001774 0.000001502 0.000002014 33 1 -0.000001525 -0.000000308 -0.000000236 34 1 0.000000384 0.000000710 -0.000000484 35 1 0.000001347 -0.000001170 -0.000000802 36 1 -0.000000224 -0.000001618 -0.000002424 37 1 -0.000001009 -0.000001615 -0.000001127 38 1 -0.000001638 -0.000000845 0.000000045 39 1 0.000000992 0.000000079 0.000000561 40 1 0.000000699 0.000000153 -0.000000548 41 1 0.000001574 0.000001494 0.000000414 42 1 0.000002391 0.000000882 0.000000322 43 1 0.000000886 0.000000001 -0.000000409 44 1 -0.000000921 -0.000000147 -0.000000410 45 1 -0.000000878 -0.000000953 0.000000317 46 1 0.000001771 0.000000085 -0.000000327 47 1 0.000001831 -0.000000917 -0.000001316 48 1 0.000001817 0.000000007 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004065 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002993 RMS 0.000000651 Search for a local minimum. Step number 264 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 DE= -3.93D-09 DEPred=-4.24D-09 R= 9.27D-01 Trust test= 9.27D-01 RLast= 1.03D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00185 0.00247 0.00283 0.00357 0.00639 Eigenvalues --- 0.00697 0.00752 0.01071 0.01335 0.01496 Eigenvalues --- 0.01551 0.01626 0.01779 0.01871 0.01971 Eigenvalues --- 0.01981 0.02086 0.02120 0.02171 0.02173 Eigenvalues --- 0.02190 0.02236 0.02245 0.02318 0.02326 Eigenvalues --- 0.02360 0.02387 0.02533 0.02569 0.02890 Eigenvalues --- 0.03116 0.03611 0.04006 0.04464 0.04539 Eigenvalues --- 0.04689 0.04853 0.05083 0.05289 0.05444 Eigenvalues --- 0.05596 0.05722 0.05810 0.06488 0.07077 Eigenvalues --- 0.07932 0.08422 0.08681 0.08896 0.11429 Eigenvalues --- 0.12220 0.12441 0.13299 0.13420 0.13823 Eigenvalues --- 0.14125 0.14359 0.14594 0.14729 0.15125 Eigenvalues --- 0.15338 0.15451 0.15787 0.16286 0.16668 Eigenvalues --- 0.17624 0.18175 0.18501 0.19738 0.19813 Eigenvalues --- 0.20533 0.20980 0.21371 0.21724 0.21921 Eigenvalues --- 0.22388 0.22481 0.22867 0.23333 0.23595 Eigenvalues --- 0.24380 0.24605 0.25466 0.26630 0.27227 Eigenvalues --- 0.28428 0.29021 0.29450 0.29610 0.30702 Eigenvalues --- 0.32914 0.33442 0.34613 0.35327 0.35746 Eigenvalues --- 0.36471 0.36728 0.37686 0.39822 0.40535 Eigenvalues --- 0.41278 0.42206 0.42232 0.42943 0.43084 Eigenvalues --- 0.44133 0.44478 0.44804 0.45636 0.46067 Eigenvalues --- 0.46747 0.47091 0.47631 0.48144 0.48228 Eigenvalues --- 0.48649 0.49080 0.49570 0.50033 0.51001 Eigenvalues --- 0.51212 0.52606 0.53218 0.53847 0.54675 Eigenvalues --- 0.55656 0.57208 0.58056 0.59174 0.59968 Eigenvalues --- 0.61343 0.63180 0.63399 0.63894 0.67269 Eigenvalues --- 0.70132 0.73928 1.32625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-3.41920107D-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: 1.00659 -0.00659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23836 -0.00000 0.00000 -0.00001 -0.00001 3.23835 R3 2.56661 -0.00000 0.00000 -0.00001 -0.00001 2.56660 R4 2.53121 0.00000 -0.00000 0.00000 0.00000 2.53121 R5 2.64682 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54391 0.00000 -0.00000 0.00001 0.00001 2.54392 R9 2.71737 0.00000 -0.00000 0.00001 0.00001 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00001 0.00001 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00001 -0.00001 2.95115 R22 2.86662 -0.00000 0.00000 -0.00000 -0.00000 2.86662 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83257 0.00000 -0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69878 0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00001 -0.00001 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62574 -0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61304 0.00000 -0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 -0.00000 0.00001 0.00001 2.61276 R48 2.62202 0.00000 -0.00000 0.00001 0.00001 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 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0.00000 0.00000 0.00000 0.00000 0.00007 D98 -3.13379 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01707 -0.00000 -0.00000 0.00000 0.00000 -0.01707 D103 -0.00495 -0.00000 0.00000 -0.00001 -0.00001 -0.00496 D104 3.12661 -0.00000 -0.00000 -0.00001 -0.00001 3.12660 D105 0.03259 -0.00000 -0.00000 -0.00001 -0.00001 0.03258 D106 -3.13463 0.00000 0.00000 0.00001 0.00001 -3.13462 D107 -3.11113 -0.00000 -0.00000 0.00000 0.00000 -3.11112 D108 0.00484 0.00000 -0.00000 0.00002 0.00002 0.00486 D109 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 -0.00000 -0.00000 0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 -0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00001 0.00001 -3.13798 D114 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00493 D115 0.00620 0.00000 0.00000 0.00001 0.00001 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11708 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00083 -0.00000 -0.00000 -0.00001 -0.00001 0.00082 D123 -0.01926 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13551 -0.00000 -0.00000 -0.00001 -0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.547471D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904992 8.064266 6.675681 2 9 0 -1.752089 11.004194 3.035848 3 9 0 2.296323 9.258792 -0.100029 4 8 0 1.182302 8.323111 4.443770 5 7 0 1.088864 11.261557 5.002158 6 7 0 2.345375 11.047041 5.440344 7 7 0 2.230163 12.965985 4.247760 8 7 0 -0.469174 7.321266 6.504809 9 7 0 3.560764 4.031839 12.060176 10 6 0 2.985809 12.095779 4.963100 11 6 0 1.043354 12.403352 4.290509 12 6 0 0.041203 10.303147 5.229383 13 6 0 0.060704 9.131446 4.219259 14 6 0 -1.251237 8.299382 4.378403 15 6 0 -1.236356 7.070973 3.468123 16 6 0 -1.416645 7.872526 5.805723 17 6 0 -2.172759 7.350937 8.051046 18 6 0 -0.872582 7.022501 7.785898 19 6 0 2.813042 4.542556 11.337325 20 6 0 0.073908 6.393683 8.712180 21 6 0 -0.174348 6.353334 10.086976 22 6 0 0.717550 5.746443 10.949453 23 6 0 1.888250 5.170101 10.448213 24 6 0 2.150185 5.213564 9.076941 25 6 0 1.249495 5.820085 8.221395 26 6 0 0.169083 9.642184 2.794994 27 6 0 1.207098 9.217002 1.972983 28 6 0 1.289293 9.684020 0.674070 29 6 0 0.369480 10.570370 0.144970 30 6 0 -0.666695 11.007039 0.957907 31 6 0 -0.744667 10.537901 2.253326 32 1 0 4.037226 12.242244 5.144326 33 1 0 0.133745 12.770103 3.844096 34 1 0 1.064422 7.914944 5.314801 35 1 0 -2.087817 8.945201 4.109634 36 1 0 -2.732569 7.191870 8.956076 37 1 0 -1.064037 6.817201 10.490095 38 1 0 0.522173 5.721164 12.011693 39 1 0 3.056733 4.769647 8.691763 40 1 0 1.444432 5.849668 7.159623 41 1 0 1.945723 8.532849 2.358657 42 1 0 0.472464 10.911531 -0.874153 43 1 0 -1.409209 11.707125 0.604456 44 1 0 -0.911000 10.826164 5.183062 45 1 0 0.174134 9.901059 6.231360 46 1 0 -0.369847 6.454994 3.699081 47 1 0 -2.138613 6.477993 3.608780 48 1 0 -1.178024 7.372878 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818791 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664161 4.216764 4.771022 0.000000 5 N 5.382771 3.464624 5.612605 2.992489 0.000000 6 N 6.163550 4.751067 5.822025 3.125010 1.347904 7 N 7.502763 4.601704 5.714099 4.763686 2.185579 8 N 2.552343 5.219533 7.417942 2.824704 4.495702 9 N 9.330554 12.580883 13.296255 9.059896 10.401669 10 C 7.340815 5.230060 5.844584 4.213711 2.072644 11 C 6.332941 3.368429 5.543916 4.085481 1.346184 12 C 3.972962 2.918725 5.880380 2.416575 1.437975 13 C 3.996027 2.862492 4.865229 1.400641 2.491469 14 C 2.840365 3.060933 5.793271 2.434533 3.826175 15 C 3.749587 3.990372 5.477050 2.893034 5.031988 16 C 1.734580 4.194291 7.112367 2.968580 4.290550 17 C 1.713660 6.218959 9.489605 5.021354 5.935220 18 C 2.539399 6.260223 8.788105 4.133274 5.437470 19 C 8.174917 11.467681 12.382364 8.029509 9.394259 20 C 3.976433 7.537362 9.529061 4.813580 6.204079 21 C 4.692615 8.592914 10.877544 6.129135 7.179257 22 C 6.063022 9.816731 11.701289 7.012783 8.119401 23 C 6.751544 10.110977 11.320305 6.818590 8.210016 24 C 6.280714 9.233306 10.030055 5.663246 7.369429 25 C 4.968435 7.923029 9.064582 4.532119 6.324469 26 C 5.196103 2.367273 3.612935 2.342014 2.887895 27 C 6.352437 3.616700 2.342122 2.627631 3.656512 28 C 7.498998 4.070732 1.339461 4.009259 4.610980 29 C 7.723530 3.611985 2.343712 4.918388 4.958581 30 C 6.809025 2.344339 3.599315 4.772159 4.416189 31 C 5.508457 1.358186 4.052408 3.662861 3.382542 32 H 8.245904 6.284474 6.279728 4.899079 3.110434 33 H 6.276679 2.707040 5.706327 4.608125 2.128161 34 H 4.198873 4.761284 5.713483 0.969119 3.361273 35 H 2.833447 2.346312 6.086072 3.345493 4.031550 36 H 2.447653 7.109448 10.562904 6.080035 6.840991 37 H 4.415206 8.577303 11.375593 6.623583 7.382733 38 H 6.760813 10.660603 12.741908 8.029903 8.952691 39 H 7.103609 9.694520 9.900820 5.846883 7.722084 40 H 4.904705 7.334330 8.065382 3.682728 5.836919 41 H 6.510430 4.498882 2.587479 2.230358 3.894631 42 H 8.747235 4.499481 2.580169 5.956852 5.918909 43 H 7.236543 2.554084 4.496844 5.736533 5.077270 44 H 3.719139 2.312931 6.376097 3.345704 2.054689 45 H 3.612789 3.890827 6.708403 2.588783 2.049054 46 H 4.228104 4.800593 5.422451 2.540392 5.189305 47 H 3.536875 4.578662 6.415353 3.889749 5.936378 48 H 4.640898 3.726992 4.690209 3.248675 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789172 6.651582 0.000000 9 N 9.721749 11.942499 7.610704 0.000000 10 C 1.318245 1.356455 6.091777 10.757610 0.000000 11 C 2.203850 1.314115 5.746170 11.695610 2.078488 12 C 2.430450 3.584108 3.283110 9.918484 3.457620 13 C 3.221843 4.405798 2.963319 9.986810 4.230462 14 C 4.648974 5.823606 2.467781 10.018828 5.719008 15 C 5.703294 6.883005 3.142082 10.299129 6.731293 16 C 4.935974 6.455213 1.300119 8.868125 6.158529 17 C 6.394566 8.085756 2.300854 7.743566 7.658965 18 C 5.661607 7.580927 1.375931 6.846025 6.970905 19 C 8.792123 11.025236 6.468955 1.158634 9.884926 20 C 6.125211 8.232596 2.455165 5.380106 7.419479 21 C 7.069022 9.143592 3.722328 4.820157 8.319638 22 C 7.816421 9.966066 4.862431 3.501062 9.016401 23 C 7.734735 9.966861 5.073005 2.586768 8.902590 24 C 6.876947 9.133861 4.233121 3.505123 8.061442 25 C 6.021318 8.235009 2.855527 4.824523 7.281182 26 C 3.702397 4.172078 4.422303 11.350024 4.319116 27 C 4.082562 4.502904 5.190487 11.583485 4.515747 28 C 5.068580 4.942449 6.532407 12.913177 5.204856 29 C 5.672068 5.102352 7.190798 13.960974 5.690907 30 C 5.400593 4.801290 6.662737 13.776254 5.528807 31 C 4.468184 4.327006 5.338328 12.531555 4.866859 32 H 2.092486 2.143154 6.809889 10.745545 1.076927 33 H 3.226183 2.143895 6.093663 12.474201 3.137061 34 H 3.386241 5.292499 2.029899 8.173757 4.614629 35 H 5.083474 5.901756 3.315726 10.920563 6.032928 36 H 7.280674 8.951946 3.338923 7.695925 8.525961 37 H 7.417252 9.360879 4.060843 5.622470 8.649412 38 H 8.652841 10.755617 5.819695 3.476954 9.817733 39 H 7.105169 9.360145 4.870887 3.484912 8.220715 40 H 5.548000 7.729054 2.501253 5.639040 6.798121 41 H 3.997209 4.827247 4.948761 10.816049 4.534244 42 H 6.587794 5.791742 8.259889 14.972127 6.464740 43 H 6.157793 5.301266 7.411720 14.657563 6.202017 44 H 3.273981 3.914144 3.771808 10.651488 4.104318 45 H 2.579393 4.189951 2.672817 8.938238 3.785604 46 H 5.611713 7.032361 2.938095 9.551402 6.684057 47 H 6.658601 7.847836 3.447481 10.482970 7.723561 48 H 5.917148 6.798896 4.142320 11.246161 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531727 1.561680 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373625 2.892301 2.506852 1.498936 2.477774 17 C 7.071910 4.645315 4.779242 3.903468 4.685980 18 C 6.696426 4.258335 4.247303 3.658529 4.333343 19 C 10.704276 8.841632 8.905063 8.891496 9.204067 20 C 7.523770 5.235920 5.261355 4.916231 5.447536 21 C 8.466673 6.264479 6.496403 6.126549 6.741815 22 C 9.421365 7.344399 7.562090 7.319312 7.844898 23 C 9.536827 7.549564 7.604738 7.516074 7.880236 24 C 8.707931 6.719774 6.581247 6.570252 6.810101 25 C 7.670317 5.523582 5.328736 5.212405 5.507974 26 C 3.259596 2.525762 1.516947 2.515473 3.006574 27 C 3.943420 3.625350 2.523350 3.559702 3.579295 28 C 4.531433 4.763604 3.792511 4.700382 4.584065 29 C 4.582512 5.102003 4.331937 5.070115 5.086044 30 C 3.997523 4.386581 3.831889 4.401463 4.703011 31 C 3.290447 3.087008 2.547868 3.127863 3.706356 32 H 3.117407 4.442469 5.132791 6.640831 7.573795 33 H 1.077581 2.830805 3.658676 4.710732 5.873552 34 H 4.603848 2.599574 1.920297 2.527234 3.068564 35 H 4.668592 2.762351 2.159362 1.090497 2.156212 36 H 7.948877 5.591252 5.831103 4.937208 5.689542 37 H 8.607035 6.406908 6.778212 6.291637 7.028669 38 H 10.224477 8.199123 8.518509 8.249807 8.826493 39 H 9.038704 7.190349 6.928547 7.044339 7.142347 40 H 7.165434 5.052559 4.618496 4.582894 4.722858 41 H 4.418949 3.873270 2.715411 3.788724 3.673367 42 H 5.406031 6.148924 5.411200 6.114229 6.043617 43 H 4.481828 5.046266 4.675635 5.087272 5.452006 44 H 2.665272 1.087374 2.178346 2.673548 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142466 4.161619 2.760318 2.154088 1.087939 47 H 6.760144 4.691456 3.500070 2.167306 1.088796 48 H 5.807267 4.235992 2.801831 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022229 2.496052 3.710362 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449278 2.415918 25 C 4.142015 3.752912 2.477635 3.712920 1.397101 26 C 3.835454 6.193554 5.732096 10.294083 6.750919 27 C 4.835446 7.200589 6.552167 10.588693 7.394054 28 C 6.077621 8.476370 7.895283 11.935723 8.770103 29 C 6.520179 8.906950 8.515508 12.945051 9.535679 30 C 5.821418 8.120832 7.908248 12.713395 9.053192 31 C 4.491693 6.768289 6.556200 11.450786 7.717604 32 H 7.019729 8.422459 7.637398 9.956759 7.914742 33 H 5.498904 7.237800 7.041692 11.446381 8.022503 34 H 2.529525 4.276035 3.264163 7.120496 3.851952 35 H 2.116087 4.252484 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591131 2.927951 37 H 4.814705 2.731868 2.718729 4.574226 2.152967 38 H 6.848462 5.060192 4.636395 2.663075 3.397058 39 H 6.161833 5.866955 4.619032 2.666450 3.396344 40 H 3.756429 4.016530 2.671387 4.586374 2.141196 41 H 4.860433 7.124752 6.299122 9.863628 6.960386 42 H 7.577930 9.966654 9.588023 13.970051 10.605073 43 H 6.461995 8.660893 8.591087 13.577663 9.806502 44 H 3.060614 4.679163 4.609130 9.551291 5.750792 45 H 2.612793 3.914369 3.434866 7.858007 4.297232 46 H 2.746475 4.795081 4.156546 8.492995 5.033075 47 H 2.700466 4.527353 4.398595 9.380577 5.563008 48 H 3.426835 5.714417 5.382090 10.167998 6.486017 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006714 9.053884 9.029220 7.937273 6.724698 27 C 8.714693 9.636465 9.416523 8.208725 7.112208 28 C 10.091507 11.018843 10.782768 9.556901 8.479015 29 C 10.813077 11.837579 11.731427 10.566286 9.411072 30 C 10.258619 11.376335 11.430813 10.364260 9.128775 31 C 8.899547 10.035875 10.144047 9.126361 7.864625 32 H 8.766209 9.322831 9.097501 8.272166 7.647478 33 H 8.957868 10.007933 10.220209 9.410100 8.289053 34 H 5.171734 6.047481 5.879181 4.757104 3.587614 35 H 6.790269 8.055139 8.380815 7.520633 6.149031 36 H 2.920029 4.238647 5.259846 5.269686 4.275323 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304932 9.114508 8.760838 7.496319 6.497347 42 H 11.888728 12.904877 12.773583 11.589040 10.452540 43 H 10.959294 12.127316 12.268066 11.252494 9.987177 44 H 6.678116 7.855381 8.218799 7.485615 6.241797 45 H 5.251054 6.310035 6.565212 5.828784 4.665940 46 H 6.391694 7.365621 7.231924 6.067379 4.845276 47 H 6.770591 7.910646 8.043883 7.063524 5.760933 48 H 7.795467 8.883876 8.868122 7.746118 6.474162 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219407 5.217196 5.837708 6.421922 6.417064 33 H 3.299355 4.156642 4.572556 4.310212 3.475512 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873789 4.939437 4.025437 36 H 7.237579 8.269566 9.538229 9.933406 9.099123 37 H 8.289493 9.135552 10.493387 11.097877 10.419944 38 H 10.022305 10.652028 12.034716 12.820188 12.310160 39 H 8.176308 8.266929 9.568610 10.673209 10.610442 40 H 5.921121 6.188417 7.535829 8.523257 8.337662 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875979 4.168974 5.145560 5.204558 4.236075 45 H 3.446106 4.434943 5.672227 6.126196 5.453392 46 H 3.356486 3.618682 4.725468 5.487680 5.321961 47 H 3.999976 4.622963 5.535492 5.919127 5.450314 48 H 2.664985 3.048433 3.806704 4.220465 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842018 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252823 5.157684 0.000000 35 H 2.790452 7.032583 4.431221 3.528522 0.000000 36 H 7.750776 9.266382 8.091030 5.310259 5.194023 37 H 9.043782 9.166855 9.002280 5.702548 6.803441 38 H 10.955892 10.101525 10.795742 7.067889 8.924629 39 H 9.443350 8.329788 9.800562 5.026536 8.055902 40 H 7.130458 7.186726 7.784795 2.795199 5.600138 41 H 3.357011 5.088610 4.841912 3.145995 4.416491 42 H 3.376704 7.120422 5.082410 6.901673 5.937981 43 H 2.127786 7.110585 3.742444 6.533516 4.513867 44 H 2.948579 5.147011 2.581322 3.520631 2.464785 45 H 4.132132 4.646103 3.732569 2.361640 3.245274 46 H 4.347508 7.416420 6.336816 2.607515 3.053049 47 H 4.501465 8.586354 6.693999 3.903174 2.518045 48 H 3.199104 7.636111 5.733034 3.698596 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297301 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281165 4.940367 4.283844 0.000000 40 H 4.740895 4.280255 4.940613 2.472531 0.000000 41 H 8.198205 8.838687 10.154465 7.450118 5.522683 42 H 10.988244 12.176638 13.891990 11.657955 9.545089 43 H 9.585841 11.034327 13.026396 11.553258 9.242471 44 H 5.546335 6.652805 8.645531 8.045823 5.849817 45 H 4.817956 5.401859 7.141772 6.379212 4.346159 46 H 5.810459 6.836005 8.392480 6.285595 3.953907 47 H 5.427336 6.972968 8.846554 7.466377 5.083453 48 H 6.717028 8.086100 9.876450 7.999742 5.623554 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213784 4.689129 0.000000 45 H 4.473070 7.183200 6.118079 1.769820 0.000000 46 H 3.387636 6.440860 6.184000 4.647813 4.310883 47 H 4.739941 6.824270 6.074686 4.784557 4.893271 48 H 3.332805 5.111109 4.706334 4.428246 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704339 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114927664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716901838 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000020 0.000003 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000434 -0.000001628 -0.000001677 2 9 -0.000000032 -0.000000535 -0.000000571 3 9 0.000002395 0.000001721 0.000001088 4 8 0.000000525 0.000000571 0.000000367 5 7 -0.000001239 0.000000428 0.000000773 6 7 -0.000001047 0.000000828 0.000001422 7 7 -0.000001495 0.000000831 0.000001611 8 7 0.000000011 -0.000000497 -0.000000542 9 7 -0.000001245 0.000000525 0.000000905 10 6 -0.000001335 0.000001475 0.000001808 11 6 -0.000001086 0.000000480 0.000000877 12 6 -0.000000561 0.000000021 0.000000052 13 6 0.000000295 0.000000068 -0.000000110 14 6 0.000000674 -0.000000501 -0.000000867 15 6 0.000001630 -0.000000407 -0.000001016 16 6 0.000000146 -0.000000852 -0.000001001 17 6 -0.000000620 -0.000001527 -0.000001445 18 6 -0.000000520 -0.000000959 -0.000000635 19 6 -0.000000977 0.000000129 0.000000767 20 6 -0.000000675 -0.000000549 -0.000000651 21 6 -0.000001303 -0.000000903 -0.000000637 22 6 -0.000001488 -0.000000641 -0.000000149 23 6 -0.000000926 -0.000000051 0.000000158 24 6 -0.000000297 0.000000318 0.000000296 25 6 -0.000000179 -0.000000005 0.000000115 26 6 0.000000770 0.000000282 0.000000139 27 6 0.000001351 0.000000998 0.000000497 28 6 0.000001683 0.000001258 0.000000649 29 6 0.000001770 0.000000708 0.000000369 30 6 0.000001150 0.000000237 -0.000000144 31 6 0.000000865 -0.000000099 -0.000000338 32 1 -0.000001486 0.000001713 0.000002430 33 1 -0.000001114 0.000000144 0.000000576 34 1 0.000000363 0.000000338 0.000000319 35 1 0.000000480 -0.000000886 -0.000001165 36 1 -0.000001145 -0.000001923 -0.000001662 37 1 -0.000001789 -0.000001378 -0.000000909 38 1 -0.000001977 -0.000000917 -0.000000252 39 1 0.000000148 0.000000722 0.000000780 40 1 0.000000382 0.000000236 0.000000119 41 1 0.000001552 0.000001162 0.000000793 42 1 0.000002045 0.000001011 0.000000442 43 1 0.000000956 -0.000000057 -0.000000388 44 1 -0.000000930 -0.000000559 -0.000000270 45 1 -0.000000985 -0.000000194 0.000000146 46 1 0.000001854 -0.000000067 -0.000000650 47 1 0.000001831 -0.000000846 -0.000001500 48 1 0.000002008 -0.000000223 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000042 Search for a local minimum. Step number 265 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 167 168 169 171 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 213 215 216 217 220 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 253 254 255 256 257 258 259 261 262 263 264 265 DE= -2.46D-10 DEPred=-2.55D-10 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00010 0.00219 0.00273 0.00318 0.00359 Eigenvalues --- 0.00626 0.00683 0.00746 0.01230 0.01351 Eigenvalues --- 0.01459 0.01535 0.01623 0.01821 0.01899 Eigenvalues --- 0.01957 0.02039 0.02079 0.02102 0.02153 Eigenvalues --- 0.02172 0.02194 0.02243 0.02274 0.02283 Eigenvalues --- 0.02315 0.02396 0.02403 0.02425 0.02890 Eigenvalues --- 0.03064 0.03329 0.03784 0.04309 0.04518 Eigenvalues --- 0.04555 0.04659 0.05077 0.05125 0.05399 Eigenvalues --- 0.05535 0.05587 0.05750 0.05968 0.06466 Eigenvalues --- 0.07795 0.08112 0.08396 0.08710 0.11287 Eigenvalues --- 0.12053 0.12581 0.13074 0.13260 0.13490 Eigenvalues --- 0.13885 0.13971 0.14266 0.14487 0.15123 Eigenvalues --- 0.15132 0.15378 0.15792 0.16039 0.16663 Eigenvalues --- 0.17160 0.18235 0.18336 0.18576 0.19554 Eigenvalues --- 0.20421 0.20516 0.21314 0.21382 0.21823 Eigenvalues --- 0.22205 0.22406 0.22533 0.23109 0.23475 Eigenvalues --- 0.24450 0.24644 0.25278 0.25895 0.26483 Eigenvalues --- 0.28487 0.28653 0.28883 0.29581 0.30074 Eigenvalues --- 0.31068 0.32591 0.33356 0.34608 0.34868 Eigenvalues --- 0.35778 0.36646 0.37040 0.39456 0.40429 Eigenvalues --- 0.40781 0.40895 0.41185 0.42456 0.42532 Eigenvalues --- 0.43211 0.43928 0.44613 0.45075 0.46369 Eigenvalues --- 0.46691 0.46871 0.47560 0.48009 0.48122 Eigenvalues --- 0.48557 0.49277 0.49555 0.49813 0.51046 Eigenvalues --- 0.51440 0.52928 0.53348 0.54348 0.55012 Eigenvalues --- 0.56264 0.57355 0.58108 0.59425 0.60032 Eigenvalues --- 0.61320 0.63143 0.63285 0.64032 0.67948 Eigenvalues --- 0.70227 0.73909 1.32471 Eigenvalue 1 is 9.65D-05 Eigenvector: D67 D65 D63 D44 D42 1 0.28327 0.27673 0.25515 -0.18505 -0.18365 D68 D47 D45 D41 D66 1 0.16864 -0.16805 -0.16664 -0.16313 0.16211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.94757127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.03354. Iteration 1 RMS(Cart)= 0.00005569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 0.00000 -0.00001 -0.00001 3.23834 R3 2.56660 0.00000 0.00000 0.00001 0.00001 2.56661 R4 2.53121 -0.00000 -0.00000 -0.00001 -0.00001 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64682 R6 1.83137 0.00000 0.00000 0.00001 0.00001 1.83138 R7 2.54717 0.00000 -0.00000 -0.00001 -0.00001 2.54716 R8 2.54392 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R9 2.71738 -0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00000 0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 0.00000 0.00000 2.03634 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00001 -0.00001 2.95114 R22 2.86662 -0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 0.00001 0.00001 2.77041 R32 2.69879 0.00000 -0.00000 -0.00001 -0.00001 2.69878 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 -0.00000 -0.00000 2.61304 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 -0.00000 0.00000 0.00000 2.04089 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 0.00000 -0.00000 0.00001 0.00001 2.11967 A5 2.24492 0.00000 0.00000 -0.00001 -0.00001 2.24491 A6 1.78092 -0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95956 0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 -0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88672 A17 1.87851 -0.00000 -0.00000 0.00000 0.00000 1.87851 A18 1.92570 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A20 1.90079 -0.00000 -0.00000 -0.00001 -0.00001 1.90079 A21 1.92039 -0.00000 0.00000 0.00001 0.00001 1.92039 A22 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 0.00000 0.00000 -0.00001 -0.00001 1.86251 A24 1.90328 0.00000 -0.00000 -0.00000 -0.00000 1.90327 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 -0.00000 0.00001 0.00001 1.91250 A27 1.93822 -0.00000 -0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91685 -0.00000 -0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 -0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 0.00000 -0.00001 -0.00001 1.89513 A33 1.91373 -0.00000 0.00000 -0.00001 -0.00001 1.91372 A34 1.93112 -0.00000 -0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 0.00000 -0.00000 0.00001 0.00001 1.89442 A38 1.89587 0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 0.00000 -0.00000 1.98504 A40 2.14216 0.00000 0.00000 -0.00001 -0.00001 2.14216 A41 2.15597 -0.00000 -0.00000 0.00001 0.00001 2.15598 A42 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 -0.00000 0.00000 0.00000 2.11098 A44 2.24270 -0.00000 0.00000 -0.00000 -0.00000 2.24269 A45 1.99028 -0.00000 -0.00000 -0.00000 -0.00000 1.99027 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 0.00000 -0.00000 0.00000 0.00000 2.20752 A48 2.11673 0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 -0.00000 0.00000 0.00000 2.07507 A51 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 -0.00000 0.00000 0.00000 2.09496 A53 2.07946 -0.00000 0.00000 0.00000 0.00000 2.07947 A54 2.09217 -0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 0.00000 -0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 0.00000 -0.00000 -0.00000 -0.00000 2.09838 A59 2.09010 -0.00000 -0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 0.00000 -0.00000 -0.00000 -0.00000 2.10171 A63 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10709 A64 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 -0.00000 -0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 -0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00001 0.00001 2.09480 A77 2.12333 0.00000 -0.00000 -0.00001 -0.00001 2.12332 A78 2.07739 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 0.00000 0.00000 2.12432 A80 2.08146 0.00000 -0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 -0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 -0.00000 0.00001 0.00001 3.14443 A85 3.14250 0.00000 0.00000 -0.00001 -0.00001 3.14249 D1 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 -0.00000 -0.00000 -0.00003 -0.00003 3.13543 D3 0.00628 0.00000 -0.00000 0.00001 0.00001 0.00630 D4 -3.10944 0.00000 0.00000 -0.00001 -0.00001 -3.10945 D5 1.14842 0.00000 0.00000 -0.00002 -0.00002 1.14840 D6 -0.95340 -0.00000 0.00000 -0.00002 -0.00002 -0.95342 D7 -3.03070 -0.00000 0.00000 -0.00002 -0.00002 -3.03072 D8 0.00644 0.00000 -0.00000 -0.00001 -0.00001 0.00643 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 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D82 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 D83 0.00780 -0.00000 -0.00000 -0.00001 -0.00001 0.00779 D84 -3.14145 -0.00000 -0.00000 -0.00001 -0.00001 -3.14146 D85 0.00616 0.00000 -0.00000 -0.00000 -0.00000 0.00615 D86 3.13793 -0.00000 0.00000 0.00001 0.00001 3.13794 D87 -3.11500 0.00000 -0.00000 -0.00001 -0.00001 -3.11501 D88 0.01678 -0.00000 0.00000 -0.00000 -0.00000 0.01678 D89 3.14087 -0.00000 0.00000 0.00001 0.00001 3.14088 D90 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D91 0.00900 -0.00000 -0.00000 0.00000 0.00000 0.00901 D92 -3.12998 -0.00000 -0.00000 -0.00001 -0.00001 -3.12999 D93 3.13923 0.00000 0.00000 -0.00001 -0.00001 3.13922 D94 0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00002 D95 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13901 0.00000 -0.00000 0.00000 0.00000 3.13902 D97 0.00007 0.00000 -0.00000 0.00000 0.00000 0.00007 D98 -3.13378 -0.00000 -0.00000 0.00001 0.00001 -3.13377 D99 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13456 0.00000 0.00000 0.00000 0.00000 3.13457 D102 -0.01707 0.00000 -0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 -0.00000 0.00000 -0.00001 -0.00001 -0.00496 D104 3.12660 0.00000 0.00000 -0.00001 -0.00001 3.12659 D105 0.03258 -0.00000 0.00000 0.00001 0.00001 0.03259 D106 -3.13462 -0.00000 -0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 0.00000 -0.00000 0.00001 0.00001 -3.11111 D108 0.00486 -0.00000 -0.00000 0.00001 0.00001 0.00486 D109 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00046 D111 0.01227 -0.00000 0.00000 0.00001 0.00001 0.01227 D112 -3.13192 -0.00000 0.00000 0.00000 0.00000 -3.13191 D113 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 -0.00000 -0.00001 -0.00001 -0.00494 D115 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 -0.00000 -0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 -0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 -0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 -0.00000 -0.00001 -0.00001 -0.01926 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-6.315022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905019 8.064213 6.675689 2 9 0 -1.752102 11.004204 3.035806 3 9 0 2.296348 9.258756 -0.099992 4 8 0 1.182270 8.323116 4.443781 5 7 0 1.088879 11.261553 5.002155 6 7 0 2.345366 11.047030 5.440391 7 7 0 2.230227 12.965948 4.247757 8 7 0 -0.469177 7.321288 6.504823 9 7 0 3.560800 4.031842 12.060146 10 6 0 2.985837 12.095743 4.963138 11 6 0 1.043411 12.403329 4.290478 12 6 0 0.041188 10.303175 5.229371 13 6 0 0.060680 9.131458 4.219264 14 6 0 -1.251266 8.299412 4.378423 15 6 0 -1.236422 7.071018 3.468121 16 6 0 -1.416658 7.872539 5.805741 17 6 0 -2.172782 7.350871 8.051039 18 6 0 -0.872586 7.022491 7.785905 19 6 0 2.813079 4.542580 11.337307 20 6 0 0.073919 6.393688 8.712186 21 6 0 -0.174363 6.353279 10.086975 22 6 0 0.717549 5.746399 10.949447 23 6 0 1.888282 5.170127 10.448207 24 6 0 2.150239 5.213647 9.076943 25 6 0 1.249538 5.820156 8.221400 26 6 0 0.169069 9.642179 2.794992 27 6 0 1.207096 9.216993 1.973000 28 6 0 1.289309 9.683992 0.674084 29 6 0 0.369501 10.570334 0.144960 30 6 0 -0.666685 11.007011 0.957876 31 6 0 -0.744673 10.537888 2.253301 32 1 0 4.037252 12.242199 5.144398 33 1 0 0.133821 12.770087 3.844026 34 1 0 1.064396 7.914970 5.314827 35 1 0 -2.087841 8.945251 4.109684 36 1 0 -2.732594 7.191772 8.956064 37 1 0 -1.064085 6.817083 10.490093 38 1 0 0.522149 5.721068 12.011681 39 1 0 3.056811 4.769780 8.691764 40 1 0 1.444487 5.849778 7.159631 41 1 0 1.945720 8.532850 2.358696 42 1 0 0.472497 10.911488 -0.874165 43 1 0 -1.409196 11.707095 0.604407 44 1 0 -0.911004 10.826214 5.183019 45 1 0 0.174080 9.901101 6.231360 46 1 0 -0.369898 6.455042 3.699039 47 1 0 -2.138672 6.478031 3.608806 48 1 0 -1.178137 7.372942 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818870 0.000000 3 F 8.625022 5.410154 0.000000 4 O 4.664158 4.216772 4.771003 0.000000 5 N 5.382836 3.464669 5.612583 2.992477 0.000000 6 N 6.163578 4.751116 5.822042 3.125017 1.347898 7 N 7.502841 4.601762 5.714068 4.763668 2.185579 8 N 2.552344 5.219563 7.417917 2.824682 4.495691 9 N 9.330552 12.580916 13.296181 9.059881 10.401651 10 C 7.340862 5.230118 5.844585 4.213704 2.072642 11 C 6.333030 3.368479 5.543863 4.085453 1.346182 12 C 3.973024 2.918743 5.880363 2.416579 1.437975 13 C 3.996049 2.862504 4.865223 1.400638 2.491469 14 C 2.840360 3.060940 5.793282 2.434529 3.826173 15 C 3.749552 3.990335 5.477052 2.893049 5.031985 16 C 1.734580 4.194327 7.112362 2.968566 4.290557 17 C 1.713656 6.219033 9.489598 5.021349 5.935281 18 C 2.539399 6.260273 8.788083 4.133261 5.437486 19 C 8.174914 11.467710 12.382292 8.029489 9.394233 20 C 3.976437 7.537407 9.529024 4.813566 6.204078 21 C 4.692617 8.592983 10.877524 6.129140 7.179299 22 C 6.063024 9.816791 11.701255 7.012783 8.119426 23 C 6.751545 10.111011 11.320244 6.818572 8.209994 24 C 6.280715 9.233317 10.029975 5.663210 7.369366 25 C 4.968437 7.923042 9.064511 4.532079 6.324410 26 C 5.196133 2.367278 3.612930 2.342009 2.887904 27 C 6.352455 3.616702 2.342117 2.627621 3.656498 28 C 7.499022 4.070733 1.339458 4.009246 4.610973 29 C 7.723571 3.611985 2.343709 4.918378 4.958592 30 C 6.809081 2.344340 3.599311 4.772154 4.416219 31 C 5.508510 1.358189 4.052404 3.662858 3.382573 32 H 8.245941 6.284537 6.279753 4.899081 3.110434 33 H 6.276792 2.707078 5.706246 4.608091 2.128162 34 H 4.198865 4.761298 5.713470 0.969122 3.361247 35 H 2.833441 2.346321 6.086113 3.345489 4.031539 36 H 2.447650 7.109532 10.562899 6.080032 6.841065 37 H 4.415207 8.577397 11.375596 6.623605 7.382820 38 H 6.760815 10.660679 12.741886 8.029914 8.952743 39 H 7.103609 9.694511 9.900717 5.846834 7.721987 40 H 4.904704 7.334318 8.065292 3.682662 5.836820 41 H 6.510431 4.498884 2.587475 2.230342 3.894595 42 H 8.747279 4.499479 2.580174 5.956845 5.918920 43 H 7.236612 2.554084 4.496843 5.736533 5.077310 44 H 3.719248 2.312931 6.376067 3.345709 2.054693 45 H 3.612816 3.890833 6.708402 2.588807 2.049056 46 H 4.228086 4.800545 5.422390 2.540387 5.189286 47 H 3.536811 4.578647 6.415374 3.889753 5.936379 48 H 4.640856 3.726917 4.690252 3.248723 5.187290 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789136 6.651565 0.000000 9 N 9.721692 11.942449 7.610702 0.000000 10 C 1.318246 1.356456 6.091743 10.757537 0.000000 11 C 2.203845 1.314114 5.746163 11.695588 2.078485 12 C 2.430450 3.584107 3.283123 9.918506 3.457621 13 C 3.221856 4.405799 2.963316 9.986808 4.230471 14 C 4.648972 5.823609 2.467785 10.018832 5.719009 15 C 5.703308 6.883000 3.142110 10.299166 6.731301 16 C 4.935960 6.455223 1.300121 8.868124 6.158522 17 C 6.394586 8.085823 2.300854 7.743568 7.659001 18 C 5.661586 7.580938 1.375932 6.846022 6.970891 19 C 8.792055 11.025179 6.468951 1.158635 9.884844 20 C 6.125170 8.232582 2.455168 5.380101 7.419438 21 C 7.069022 9.143627 3.722334 4.820156 8.319643 22 C 7.816404 9.966079 4.862435 3.501062 9.016384 23 C 7.734671 9.966812 5.073006 2.586765 8.902515 24 C 6.876841 9.133762 4.233119 3.505117 8.061319 25 C 6.021218 8.234922 2.855524 4.824517 7.281072 26 C 3.702433 4.172091 4.422300 11.350012 4.319145 27 C 4.082584 4.502886 5.190473 11.583446 4.515755 28 C 5.068611 4.942439 6.532393 12.913128 5.204876 29 C 5.672114 5.102374 7.190795 13.960943 5.690952 30 C 5.400648 4.801339 6.662746 13.776248 5.528868 31 C 4.468233 4.327050 5.338338 12.531557 4.866912 32 H 2.092491 2.143155 6.809847 10.745442 1.076929 33 H 3.226179 2.143893 6.093673 12.474202 3.137060 34 H 3.386215 5.292464 2.029876 8.173741 4.614595 35 H 5.083461 5.901761 3.315723 10.920557 6.032926 36 H 7.280703 8.952031 3.338924 7.695927 8.526010 37 H 7.417297 9.360972 4.060852 5.622472 8.649472 38 H 8.652851 10.755665 5.819701 3.476957 9.817749 39 H 7.105030 9.360001 4.870883 3.484904 8.220549 40 H 5.547864 7.728924 2.501245 5.639035 6.797972 41 H 3.997207 4.827200 4.948735 10.815992 4.534222 42 H 6.587840 5.791763 8.259888 14.972092 6.464786 43 H 6.157854 5.301331 7.411738 14.657569 6.202089 44 H 3.273980 3.914142 3.771854 10.651544 4.104318 45 H 2.579392 4.189953 2.672826 8.938278 3.785607 46 H 5.611713 7.032328 2.938140 9.551461 6.684042 47 H 6.658608 7.847841 3.447493 10.482984 7.723568 48 H 5.917188 6.798902 4.142353 11.246216 6.789049 11 12 13 14 15 11 C 0.000000 12 C 2.509307 0.000000 13 C 3.417013 1.547132 0.000000 14 C 4.702703 2.531721 1.561676 0.000000 15 C 5.857257 3.896296 2.547960 1.528994 0.000000 16 C 5.373642 2.892319 2.506853 1.498936 2.477778 17 C 7.071991 4.645382 4.779262 3.903464 4.685960 18 C 6.696452 4.258372 4.247311 3.658532 4.333357 19 C 10.704247 8.841646 8.905056 8.891499 9.204105 20 C 7.523777 5.235949 5.261360 4.916239 5.447567 21 C 8.466727 6.264540 6.496426 6.126559 6.741835 22 C 9.421400 7.344449 7.562106 7.319321 7.844925 23 C 9.536806 7.549582 7.604735 7.516080 7.880277 24 C 8.707862 6.719762 6.581226 6.570256 6.810153 25 C 7.670255 5.523569 5.328714 5.212409 5.508023 26 C 3.259586 2.525761 1.516949 2.515478 3.006556 27 C 3.943378 3.625340 2.523349 3.559714 3.579299 28 C 4.531397 4.763595 3.792509 4.700395 4.584059 29 C 4.582504 5.102000 4.331939 5.070127 5.086020 30 C 3.997545 4.386586 3.831894 4.401474 4.702975 31 C 3.290472 3.087015 2.547872 3.127868 3.706318 32 H 3.117406 4.442472 5.132807 6.640836 7.573813 33 H 1.077582 2.830798 3.658658 4.710730 5.873522 34 H 4.603813 2.599572 1.920298 2.527238 3.068605 35 H 4.668590 2.762322 2.159357 1.090498 2.156215 36 H 7.948977 5.591326 5.831126 4.937205 5.689519 37 H 8.607144 6.407001 6.778254 6.291649 7.028675 38 H 10.224545 8.199192 8.518537 8.249817 8.826514 39 H 9.038594 7.190313 6.928513 7.044341 7.142408 40 H 7.165329 5.052514 4.618452 4.582893 4.722917 41 H 4.418886 3.873250 2.715404 3.788735 3.673392 42 H 5.406022 6.148921 5.411203 6.114244 6.043597 43 H 4.481868 5.046276 4.675643 5.087283 5.451965 44 H 2.665270 1.087376 2.178346 2.673552 4.141046 45 H 3.283886 1.087798 2.157253 2.833795 4.199331 46 H 6.142423 4.161614 2.760295 2.154083 1.087940 47 H 6.760140 4.691455 3.500069 2.167310 1.088798 48 H 5.807248 4.235988 2.801842 2.164207 1.088540 16 17 18 19 20 16 C 0.000000 17 C 2.425949 0.000000 18 C 2.222532 1.366982 0.000000 19 C 7.718648 6.598853 5.687402 0.000000 20 C 3.585561 2.530016 1.466036 4.221475 0.000000 21 C 4.709609 3.022235 2.496054 3.710359 1.397613 22 C 5.960958 4.396488 3.763633 2.447624 2.416315 23 C 6.306993 5.195603 4.259284 1.428133 2.793346 24 C 5.522068 4.930387 3.751822 2.449272 2.415916 25 C 4.142016 3.752917 2.477636 3.712914 1.397101 26 C 3.835461 6.193576 5.732104 10.294068 6.750921 27 C 4.835447 7.200594 6.552158 10.588653 7.394037 28 C 6.077624 8.476379 7.895275 11.935674 8.770084 29 C 6.520192 8.906977 8.515516 12.945019 9.535676 30 C 5.821440 8.120878 7.908272 12.713387 9.053208 31 C 4.491712 6.768334 6.556225 11.450785 7.717622 32 H 7.019717 8.422480 7.637369 9.956649 7.914683 33 H 5.498935 7.237906 7.041741 11.446377 8.022533 34 H 2.529511 4.276024 3.264145 7.120476 3.851934 35 H 2.116082 4.252475 4.323014 9.779625 5.689175 36 H 3.481331 1.075998 2.203987 6.591133 2.927957 37 H 4.814712 2.731871 2.718731 4.574225 2.152968 38 H 6.848467 5.060197 4.636396 2.663076 3.397056 39 H 6.161832 5.866958 4.619031 2.666444 3.396342 40 H 3.756426 4.016531 2.671386 4.586370 2.141196 41 H 4.860423 7.124739 6.299097 9.863571 6.960352 42 H 7.577945 9.966683 9.588032 13.970017 10.605070 43 H 6.462024 8.660952 8.591122 13.577667 9.806530 44 H 3.060664 4.679277 4.609208 9.551341 5.750860 45 H 2.612789 3.914418 3.434896 7.858038 4.297264 46 H 2.746488 4.795082 4.156582 8.493056 5.033129 47 H 2.700459 4.527301 4.398587 9.380594 5.563018 48 H 3.426839 5.714395 5.382109 10.168052 6.486056 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405169 1.397836 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406675 2.780412 2.406076 1.382414 0.000000 26 C 8.006736 9.053897 9.029210 7.937243 6.724669 27 C 8.714694 9.636456 9.416490 8.208672 7.112160 28 C 10.091507 11.018831 10.782729 9.556842 8.478962 29 C 10.813094 11.837585 11.731404 10.566241 9.411033 30 C 10.258658 11.376362 11.430812 10.364235 9.128755 31 C 8.899588 10.035906 10.144052 9.126344 7.864610 32 H 8.766193 9.322791 9.097399 8.272017 7.647348 33 H 8.957947 10.007993 10.220212 9.410055 8.289015 34 H 5.171731 6.047474 5.879162 4.757071 3.587575 35 H 6.790267 8.055136 8.380811 7.520628 6.149027 36 H 2.920031 4.238652 5.259852 5.269692 4.275330 37 H 1.081307 2.128753 3.380930 3.860037 3.390234 38 H 2.142268 1.080354 2.148093 3.394237 3.860718 39 H 3.859348 3.394564 2.147284 1.080395 2.142607 40 H 3.382829 3.860289 3.387272 2.139821 1.079924 41 H 8.304913 9.114478 8.760788 7.496251 6.497283 42 H 11.888747 12.904882 12.773558 11.588993 10.452500 43 H 10.959346 12.127357 12.268078 11.252481 9.987168 44 H 6.678217 7.855469 8.218852 7.485637 6.241820 45 H 5.251116 6.310091 6.565242 5.828788 4.665939 46 H 6.391739 7.365673 7.231989 6.067455 4.845349 47 H 6.770580 7.910644 8.043903 7.063565 5.760972 48 H 7.795495 8.883914 8.868177 7.746186 6.474223 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382762 0.000000 29 C 2.815016 2.423804 1.382613 0.000000 30 C 2.436442 2.783109 2.378409 1.387517 0.000000 31 C 1.389479 2.373339 2.712959 2.384857 1.379958 32 H 5.219449 5.217222 5.837749 6.421986 6.417139 33 H 3.299322 4.156577 4.572490 4.310169 3.475502 34 H 3.183461 3.589350 4.971571 5.853320 5.616082 35 H 2.703288 3.936480 4.873830 4.939480 4.025473 36 H 7.237606 8.269574 9.538241 9.933440 9.099178 37 H 8.289536 9.135574 10.493411 11.097921 10.420009 38 H 10.022331 10.652031 12.034717 12.820209 12.310204 39 H 8.176261 8.266858 9.568529 10.673140 10.610396 40 H 5.921069 6.188346 7.535755 8.523195 8.337617 41 H 2.139498 1.078136 2.143343 3.396532 3.861143 42 H 3.894346 3.393714 2.137990 1.079634 2.159452 43 H 3.399039 3.862466 3.373385 2.160343 1.079991 44 H 2.875964 4.168952 5.145536 5.204537 4.236061 45 H 3.446112 4.434947 5.672230 6.126201 5.453399 46 H 3.356430 3.618632 4.725403 5.487605 5.321886 47 H 3.999975 4.622980 5.535507 5.919131 5.450306 48 H 2.664976 3.048474 3.806726 4.220444 3.951875 31 32 33 34 35 31 C 0.000000 32 H 5.842081 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418752 5.252792 5.157652 0.000000 35 H 2.790475 7.032585 4.431222 3.528518 0.000000 36 H 7.750829 9.266413 8.091159 5.310250 5.194015 37 H 9.043846 9.166896 9.002413 5.702558 6.803440 38 H 10.955938 10.101518 10.795835 7.067892 8.924627 39 H 9.443313 8.329593 9.800477 5.026495 8.055896 40 H 7.130419 7.186559 7.784713 2.795137 5.600131 41 H 3.357008 5.088606 4.841834 3.145984 4.416519 42 H 3.376703 7.120490 5.082364 6.901672 5.938027 43 H 2.127790 7.110671 3.742458 6.533523 4.513902 44 H 2.948566 5.147013 2.581318 3.520641 2.464754 45 H 4.132137 4.646108 3.732568 2.361654 3.245219 46 H 4.347441 7.416415 6.336761 2.607558 3.053047 47 H 4.501452 8.586368 6.693992 3.903197 2.518062 48 H 3.199045 7.636162 5.732986 3.698663 2.478211 36 37 38 39 40 36 H 0.000000 37 H 2.297294 0.000000 38 H 4.700332 2.456139 0.000000 39 H 6.281171 4.940367 4.283842 0.000000 40 H 4.740900 4.280256 4.940614 2.472532 0.000000 41 H 8.198193 8.838688 10.154447 7.450032 5.522598 42 H 10.988280 12.176683 13.892010 11.657884 9.545027 43 H 9.585912 11.034406 13.026455 11.553221 9.242437 44 H 5.546460 6.652939 8.645639 8.045821 5.849807 45 H 4.818011 5.401947 7.141844 6.379199 4.346129 46 H 5.810458 6.836036 8.392526 6.285678 3.953990 47 H 5.427277 6.972934 8.846540 7.466433 5.083512 48 H 6.717001 8.086111 9.876481 7.999822 5.623626 41 42 43 44 45 41 H 0.000000 42 H 4.275476 0.000000 43 H 4.940529 2.521891 0.000000 44 H 4.625709 6.213761 4.689119 0.000000 45 H 4.473069 7.183204 6.118087 1.769819 0.000000 46 H 3.387608 6.440786 6.183927 4.647810 4.310904 47 H 4.739970 6.824278 6.074674 4.784560 4.893263 48 H 3.332885 5.111090 4.706261 4.428216 4.766205 46 47 48 46 H 0.000000 47 H 1.771223 0.000000 48 H 1.766841 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395133 0.0704342 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3099775573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2701750262 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000018 -0.000020 0.000016 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001076 -0.000001513 -0.000002862 2 9 0.000001730 -0.000002060 -0.000001430 3 9 0.000004597 0.000000997 -0.000000584 4 8 0.000001553 -0.000001267 0.000004527 5 7 -0.000005199 0.000000442 0.000000524 6 7 0.000003834 0.000000162 0.000001003 7 7 0.000000342 -0.000001290 0.000001324 8 7 -0.000001091 0.000001777 0.000000189 9 7 -0.000002765 0.000002365 -0.000000717 10 6 -0.000001431 0.000002458 0.000003742 11 6 -0.000003968 0.000003618 -0.000000517 12 6 -0.000001668 -0.000000495 0.000000953 13 6 0.000000400 0.000001790 -0.000000202 14 6 -0.000000826 0.000000455 -0.000001931 15 6 0.000000956 -0.000000872 -0.000000392 16 6 0.000001431 -0.000002820 -0.000000860 17 6 0.000001913 -0.000001317 0.000001666 18 6 -0.000001739 -0.000002946 -0.000001243 19 6 0.000002031 -0.000003002 0.000004292 20 6 -0.000002748 0.000000060 -0.000002437 21 6 -0.000001332 -0.000000783 -0.000001034 22 6 -0.000002586 -0.000000600 0.000000628 23 6 -0.000001579 0.000000618 -0.000001370 24 6 -0.000000061 0.000000285 -0.000000631 25 6 -0.000000523 0.000000382 0.000000211 26 6 -0.000000850 0.000001306 0.000001250 27 6 0.000002293 -0.000000684 0.000002232 28 6 0.000000688 0.000002068 0.000000073 29 6 0.000001038 0.000002011 -0.000001174 30 6 -0.000000142 0.000000641 0.000001626 31 6 -0.000001118 0.000002100 -0.000000515 32 1 -0.000002607 0.000001221 0.000002269 33 1 -0.000000544 -0.000000560 0.000000964 34 1 0.000000703 0.000001617 -0.000002956 35 1 0.000000597 -0.000001467 -0.000001729 36 1 -0.000000775 -0.000001796 -0.000002440 37 1 -0.000001240 -0.000001211 -0.000000877 38 1 -0.000001778 -0.000000754 -0.000000241 39 1 0.000000347 0.000000592 0.000000837 40 1 0.000000607 0.000000287 0.000000629 41 1 0.000001283 0.000001203 0.000000277 42 1 0.000002419 0.000000222 0.000001068 43 1 0.000002115 -0.000001168 0.000000215 44 1 0.000000757 -0.000001058 -0.000000517 45 1 -0.000000550 -0.000000042 -0.000000931 46 1 0.000001274 -0.000000188 -0.000001383 47 1 0.000002968 -0.000000183 -0.000001535 48 1 0.000002321 -0.000000600 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005199 RMS 0.000001704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003949 RMS 0.000000747 Search for a local minimum. Step number 266 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 DE= 3.61D-10 DEPred=-6.32D-12 R=-5.71D+01 Trust test=-5.71D+01 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00191 0.00243 0.00283 0.00351 0.00631 Eigenvalues --- 0.00688 0.00751 0.00972 0.01321 0.01389 Eigenvalues --- 0.01508 0.01600 0.01793 0.01869 0.01947 Eigenvalues --- 0.01972 0.02077 0.02120 0.02139 0.02171 Eigenvalues --- 0.02185 0.02223 0.02237 0.02299 0.02327 Eigenvalues --- 0.02371 0.02410 0.02455 0.02531 0.02891 Eigenvalues --- 0.03113 0.03711 0.03889 0.04205 0.04542 Eigenvalues --- 0.04648 0.04866 0.05083 0.05289 0.05442 Eigenvalues --- 0.05592 0.05669 0.05755 0.06144 0.06900 Eigenvalues --- 0.07854 0.08399 0.08709 0.08797 0.11451 Eigenvalues --- 0.12195 0.12486 0.13302 0.13392 0.13583 Eigenvalues --- 0.14070 0.14245 0.14455 0.14864 0.15144 Eigenvalues --- 0.15362 0.15446 0.15782 0.16272 0.16497 Eigenvalues --- 0.17481 0.18092 0.18346 0.19404 0.19767 Eigenvalues --- 0.20402 0.20859 0.21218 0.21659 0.21972 Eigenvalues --- 0.22246 0.22470 0.22801 0.23418 0.23520 Eigenvalues --- 0.24427 0.24602 0.25350 0.26175 0.26909 Eigenvalues --- 0.28579 0.28684 0.29329 0.29680 0.30383 Eigenvalues --- 0.32621 0.33454 0.34018 0.35253 0.35696 Eigenvalues --- 0.36553 0.36720 0.37188 0.39930 0.40423 Eigenvalues --- 0.41232 0.41679 0.41924 0.42503 0.42615 Eigenvalues --- 0.43630 0.44042 0.44534 0.45342 0.46118 Eigenvalues --- 0.46738 0.47149 0.47313 0.47608 0.48273 Eigenvalues --- 0.48588 0.49096 0.49715 0.49989 0.50975 Eigenvalues --- 0.51437 0.52678 0.53151 0.54205 0.54732 Eigenvalues --- 0.55379 0.57113 0.57910 0.59122 0.60018 Eigenvalues --- 0.61314 0.62991 0.63208 0.63787 0.66561 Eigenvalues --- 0.69934 0.73912 1.32229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.44128095D-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= 1.90867359D-03 Quartic linear search produced a step of -0.98183. Iteration 1 RMS(Cart)= 0.00004513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23834 0.00000 0.00001 0.00000 0.00001 3.23835 R3 2.56661 -0.00000 -0.00001 0.00000 -0.00001 2.56660 R4 2.53121 0.00000 0.00001 0.00000 0.00001 2.53121 R5 2.64682 0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83138 -0.00000 -0.00001 -0.00000 -0.00001 1.83137 R7 2.54716 0.00000 0.00001 0.00000 0.00001 2.54717 R8 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 0.00000 -0.00000 0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03634 -0.00000 -0.00000 -0.00000 -0.00000 2.03633 R18 2.92366 -0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95114 0.00000 0.00001 -0.00000 0.00001 2.95115 R22 2.86662 -0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 -0.00000 0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 0.00000 -0.00000 2.03334 R31 2.77041 -0.00000 -0.00001 -0.00000 -0.00001 2.77040 R32 2.69878 0.00000 0.00001 0.00000 0.00001 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 -0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61304 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00000 -0.00000 2.60774 R51 2.04089 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 0.00000 -0.00000 1.56068 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.815142D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904997 8.064260 6.675680 2 9 0 -1.752091 11.004198 3.035846 3 9 0 2.296316 9.258786 -0.100031 4 8 0 1.182298 8.323114 4.443770 5 7 0 1.088869 11.261552 5.002161 6 7 0 2.345373 11.047034 5.440367 7 7 0 2.230188 12.965967 4.247764 8 7 0 -0.469177 7.321270 6.504810 9 7 0 3.560776 4.031860 12.060175 10 6 0 2.985819 12.095765 4.963122 11 6 0 1.043375 12.403341 4.290501 12 6 0 0.041201 10.303150 5.229381 13 6 0 0.060699 9.131448 4.219258 14 6 0 -1.251241 8.299386 4.378403 15 6 0 -1.236362 7.070977 3.468123 16 6 0 -1.416648 7.872528 5.805724 17 6 0 -2.172764 7.350930 8.051044 18 6 0 -0.872585 7.022499 7.785897 19 6 0 2.813051 4.542570 11.337323 20 6 0 0.073907 6.393683 8.712179 21 6 0 -0.174356 6.353320 10.086973 22 6 0 0.717546 5.746433 10.949450 23 6 0 1.888255 5.170109 10.448210 24 6 0 2.150196 5.213585 9.076940 25 6 0 1.249503 5.820102 8.221395 26 6 0 0.169078 9.642184 2.794993 27 6 0 1.207092 9.217000 1.972981 28 6 0 1.289287 9.684017 0.674068 29 6 0 0.369475 10.570368 0.144967 30 6 0 -0.666698 11.007039 0.957905 31 6 0 -0.744671 10.537902 2.253324 32 1 0 4.037234 12.242226 5.144362 33 1 0 0.133774 12.770093 3.844073 34 1 0 1.064419 7.914950 5.314802 35 1 0 -2.087821 8.945205 4.109635 36 1 0 -2.732574 7.191859 8.956073 37 1 0 -1.064052 6.817172 10.490092 38 1 0 0.522164 5.721143 12.011688 39 1 0 3.056751 4.769682 8.691762 40 1 0 1.444444 5.849695 7.159624 41 1 0 1.945716 8.532846 2.358655 42 1 0 0.472460 10.911527 -0.874156 43 1 0 -1.409212 11.707126 0.604454 44 1 0 -0.910999 10.826172 5.183055 45 1 0 0.174125 9.901062 6.231359 46 1 0 -0.369849 6.455000 3.699076 47 1 0 -2.138616 6.477994 3.608785 48 1 0 -1.178037 7.372882 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818799 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664163 4.216764 4.771021 0.000000 5 N 5.382779 3.464633 5.612608 2.992483 0.000000 6 N 6.163549 4.751081 5.822048 3.125011 1.347904 7 N 7.502776 4.601720 5.714095 4.763673 2.185579 8 N 2.552343 5.219534 7.417940 2.824703 4.495696 9 N 9.330555 12.580881 13.296248 9.059892 10.401651 10 C 7.340818 5.230077 5.844603 4.213705 2.072645 11 C 6.332958 3.368441 5.543902 4.085467 1.346184 12 C 3.972971 2.918726 5.880380 2.416575 1.437975 13 C 3.996030 2.862493 4.865229 1.400641 2.491468 14 C 2.840366 3.060934 5.793270 2.434533 3.826176 15 C 3.749584 3.990372 5.477047 2.893035 5.031987 16 C 1.734580 4.194294 7.112366 2.968580 4.290550 17 C 1.713660 6.218966 9.489605 5.021355 5.935226 18 C 2.539399 6.260227 8.788104 4.133275 5.437469 19 C 8.174918 11.467680 12.382357 8.029504 9.394243 20 C 3.976433 7.537364 9.529058 4.813579 6.204073 21 C 4.692615 8.592922 10.877545 6.129138 7.179261 22 C 6.063023 9.816737 11.701288 7.012784 8.119400 23 C 6.751545 10.110977 11.320299 6.818586 8.210003 24 C 6.280715 9.233302 10.030045 5.663238 7.369407 25 C 4.968435 7.923025 9.064573 4.532111 6.324449 26 C 5.196106 2.367273 3.612935 2.342014 2.887899 27 C 6.352438 3.616700 2.342122 2.627631 3.656515 28 C 7.498999 4.070732 1.339461 4.009259 4.610985 29 C 7.723533 3.611985 2.343712 4.918388 4.958588 30 C 6.809030 2.344339 3.599315 4.772159 4.416197 31 C 5.508462 1.358186 4.052408 3.662861 3.382550 32 H 8.245903 6.284493 6.279759 4.899075 3.110435 33 H 6.276703 2.707047 5.706296 4.608109 2.128161 34 H 4.198875 4.761284 5.713483 0.969119 3.361264 35 H 2.833449 2.346313 6.086072 3.345493 4.031554 36 H 2.447653 7.109456 10.562904 6.080036 6.840998 37 H 4.415206 8.577317 11.375599 6.623591 7.382748 38 H 6.760814 10.660612 12.741910 8.029907 8.952695 39 H 7.103610 9.694511 9.900805 5.846870 7.722053 40 H 4.904706 7.334322 8.065369 3.682714 5.836890 41 H 6.510430 4.498883 2.587478 2.230359 3.894631 42 H 8.747238 4.499481 2.580169 5.956852 5.918917 43 H 7.236549 2.554084 4.496844 5.736533 5.077280 44 H 3.719156 2.312928 6.376093 3.345704 2.054690 45 H 3.612791 3.890825 6.708406 2.588785 2.049053 46 H 4.228104 4.800590 5.422440 2.540389 5.189300 47 H 3.536867 4.578666 6.415352 3.889748 5.936378 48 H 4.640893 3.726990 4.690210 3.248681 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789159 6.651574 0.000000 9 N 9.721715 11.942467 7.610704 0.000000 10 C 1.318245 1.356455 6.091765 10.757569 0.000000 11 C 2.203851 1.314115 5.746166 11.695591 2.078488 12 C 2.430450 3.584108 3.283111 9.918480 3.457620 13 C 3.221849 4.405795 2.963319 9.986807 4.230465 14 C 4.648975 5.823607 2.467781 10.018828 5.719010 15 C 5.703298 6.883002 3.142083 10.299132 6.731295 16 C 4.935968 6.455213 1.300119 8.868126 6.158525 17 C 6.394559 8.085763 2.300854 7.743567 7.658962 18 C 5.661595 7.580924 1.375931 6.846026 6.970895 19 C 8.792091 11.025207 6.468954 1.158634 9.884889 20 C 6.125192 8.232585 2.455164 5.380107 7.419460 21 C 7.069012 9.143593 3.722329 4.820157 8.319629 22 C 7.816405 9.966060 4.862432 3.501061 9.016384 23 C 7.734707 9.966838 5.073005 2.586768 8.902558 24 C 6.876910 9.133826 4.233120 3.505125 8.061399 25 C 6.021285 8.234979 2.855526 4.824524 7.281145 26 C 3.702414 4.172080 4.422302 11.350020 4.319129 27 C 4.082581 4.502901 5.190486 11.583479 4.515761 28 C 5.068604 4.942449 6.532406 12.913171 5.204877 29 C 5.672093 5.102361 7.190798 13.960969 5.690932 30 C 5.400615 4.801304 6.662737 13.776250 5.528831 31 C 4.468202 4.327017 5.338329 12.531552 4.866878 32 H 2.092486 2.143154 6.809873 10.745492 1.076927 33 H 3.226183 2.143895 6.093665 12.474190 3.137061 34 H 3.386232 5.292482 2.029899 8.173753 4.614615 35 H 5.083477 5.901763 3.315726 10.920563 6.032934 36 H 7.280667 8.951956 3.338923 7.695928 8.525959 37 H 7.417253 9.360895 4.060845 5.622469 8.649416 38 H 8.652830 10.755619 5.819696 3.476952 9.817722 39 H 7.105124 9.360097 4.870885 3.484914 8.220661 40 H 5.547959 7.729014 2.501251 5.639042 6.798077 41 H 3.997226 4.827237 4.948760 10.816043 4.534253 42 H 6.587819 5.791752 8.259889 14.972122 6.464767 43 H 6.157815 5.301284 7.411721 14.657559 6.202042 44 H 3.273981 3.914147 3.771814 10.651490 4.104319 45 H 2.579387 4.189951 2.672815 8.938235 3.785600 46 H 5.611711 7.032349 2.938100 9.551408 6.684051 47 H 6.658602 7.847837 3.447478 10.482969 7.723562 48 H 5.917160 6.798898 4.142323 11.246166 6.789027 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417018 1.547131 0.000000 14 C 4.702706 2.531727 1.561680 0.000000 15 C 5.857270 3.896299 2.547963 1.528993 0.000000 16 C 5.373629 2.892304 2.506852 1.498937 2.477774 17 C 7.071923 4.645323 4.779245 3.903468 4.685977 18 C 6.696429 4.258339 4.247305 3.658529 4.333342 19 C 10.704260 8.841628 8.905060 8.891496 9.204069 20 C 7.523768 5.235922 5.261356 4.916231 5.447536 21 C 8.466682 6.264489 6.496408 6.126551 6.741814 22 C 9.421368 7.344406 7.562093 7.319313 7.844897 23 C 9.536815 7.549563 7.604736 7.516074 7.880237 24 C 8.707907 6.719765 6.581240 6.570251 6.810103 25 C 7.670297 5.523573 5.328730 5.212404 5.507976 26 C 3.259590 2.525762 1.516947 2.515472 3.006572 27 C 3.943408 3.625350 2.523350 3.559701 3.579293 28 C 4.531422 4.763605 3.792511 4.700382 4.584063 29 C 4.582508 5.102003 4.331937 5.070114 5.086042 30 C 3.997525 4.386581 3.831889 4.401464 4.703010 31 C 3.290450 3.087008 2.547868 3.127864 3.706355 32 H 3.117408 4.442469 5.132795 6.640833 7.573798 33 H 1.077581 2.830805 3.658667 4.710732 5.873546 34 H 4.603835 2.599572 1.920297 2.527235 3.068568 35 H 4.668598 2.762350 2.159362 1.090497 2.156212 36 H 7.948893 5.591261 5.831106 4.937208 5.689539 37 H 8.607059 6.406927 6.778222 6.291641 7.028667 38 H 10.224488 8.199134 8.518515 8.249809 8.826492 39 H 9.038669 7.190334 6.928537 7.044336 7.142351 40 H 7.165403 5.052543 4.618485 4.582891 4.722862 41 H 4.418934 3.873270 2.715411 3.788723 3.673364 42 H 5.406027 6.148924 5.411201 6.114229 6.043615 43 H 4.481834 5.046266 4.675635 5.087273 5.452005 44 H 2.665276 1.087374 2.178346 2.673551 4.141056 45 H 3.283889 1.087797 2.157248 2.833810 4.199325 46 H 6.142454 4.161617 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807265 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709605 3.022228 2.496052 3.710363 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193556 5.732097 10.294079 6.750919 27 C 4.835445 7.200590 6.552167 10.588687 7.394052 28 C 6.077620 8.476371 7.895283 11.935717 8.770101 29 C 6.520179 8.906953 8.515509 12.945047 9.535678 30 C 5.821420 8.120837 7.908251 12.713392 9.053193 31 C 4.491694 6.768294 6.556203 11.450783 7.717605 32 H 7.019722 8.422449 7.637381 9.956711 7.914716 33 H 5.498912 7.237821 7.041703 11.446373 8.022508 34 H 2.529525 4.276036 3.264163 7.120492 3.851951 35 H 2.116087 4.252486 4.323020 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927952 37 H 4.814708 2.731867 2.718729 4.574226 2.152968 38 H 6.848463 5.060192 4.636395 2.663075 3.397059 39 H 6.161832 5.866957 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586375 2.141196 41 H 4.860432 7.124752 6.299121 9.863623 6.960384 42 H 7.577930 9.966657 9.588024 13.970046 10.605072 43 H 6.461997 8.660899 8.591090 13.577660 9.806504 44 H 3.060622 4.679179 4.609142 9.551294 5.750801 45 H 2.612791 3.914373 3.434868 7.858005 4.297234 46 H 2.746477 4.795082 4.156549 8.493000 5.033078 47 H 2.700463 4.527344 4.398589 9.380574 5.563002 48 H 3.426835 5.714414 5.382091 10.168002 6.486018 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006719 9.053886 9.029217 7.937265 6.724691 27 C 8.714696 9.636466 9.416518 8.208716 7.112200 28 C 10.091510 11.018844 10.782763 9.556892 8.479008 29 C 10.813081 11.837582 11.731423 10.566278 9.411066 30 C 10.258625 11.376338 11.430810 10.364253 9.128769 31 C 8.899553 10.035879 10.144046 9.126355 7.864619 32 H 8.766191 9.322805 9.097458 8.272114 7.647435 33 H 8.957886 10.007945 10.220205 9.410084 8.289040 34 H 5.171736 6.047481 5.879177 4.757096 3.587607 35 H 6.790271 8.055141 8.380815 7.520632 6.149030 36 H 2.920028 4.238648 5.259849 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304934 9.114508 8.760833 7.496310 6.497339 42 H 11.888732 12.904879 12.773579 11.589031 10.452533 43 H 10.959301 12.127320 12.268065 11.252488 9.987172 44 H 6.678133 7.855394 8.218803 7.485612 6.241796 45 H 5.251064 6.310042 6.565211 5.828777 4.665932 46 H 6.391696 7.365623 7.231928 6.067385 4.845282 47 H 6.770581 7.910638 8.043879 7.063523 5.760932 48 H 7.795467 8.883878 8.868125 7.746123 6.474166 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219424 5.217217 5.837738 6.421956 6.417094 33 H 3.299338 4.156617 4.572528 4.310189 3.475497 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936447 4.873789 4.939438 4.025438 36 H 7.237582 8.269567 9.538230 9.933409 9.099128 37 H 8.289503 9.135560 10.493395 11.097887 10.419956 38 H 10.022310 10.652032 12.034720 12.820193 12.310167 39 H 8.176296 8.266916 9.568597 10.673196 10.610431 40 H 5.921109 6.188404 7.535817 8.523246 8.337652 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875975 4.168970 5.145556 5.204554 4.236070 45 H 3.446107 4.434945 5.672229 6.126197 5.453392 46 H 3.356479 3.618673 4.725458 5.487672 5.321954 47 H 3.999976 4.622962 5.535492 5.919129 5.450317 48 H 2.664986 3.048435 3.806705 4.220465 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842041 0.000000 33 H 2.878337 4.148060 0.000000 34 H 4.418748 5.252809 5.157671 0.000000 35 H 2.790453 7.032589 4.431227 3.528522 0.000000 36 H 7.750782 9.266372 8.091057 5.310261 5.194025 37 H 9.043793 9.166851 9.002313 5.702555 6.803445 38 H 10.955898 10.101505 10.795762 7.067892 8.924631 39 H 9.443339 8.329725 9.800534 5.026525 8.055899 40 H 7.130448 7.186675 7.784770 2.795185 5.600135 41 H 3.357011 5.088626 4.841886 3.145996 4.416491 42 H 3.376704 7.120459 5.082387 6.901673 5.937982 43 H 2.127786 7.110617 3.742437 6.533516 4.513869 44 H 2.948574 5.147011 2.581328 3.520632 2.464787 45 H 4.132132 4.646098 3.732573 2.361640 3.245269 46 H 4.347503 7.416415 6.336802 2.607517 3.053049 47 H 4.501468 8.586356 6.694000 3.903174 2.518047 48 H 3.199103 7.636124 5.733025 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198205 8.838694 10.154468 7.450104 5.522669 42 H 10.988247 12.176647 13.891995 11.657942 9.545078 43 H 9.585847 11.034339 13.026404 11.553247 9.242462 44 H 5.546353 6.652830 8.645548 8.045815 5.849809 45 H 4.817961 5.401877 7.141783 6.379199 4.346144 46 H 5.810460 6.836007 8.392482 6.285602 3.953915 47 H 5.427327 6.972956 8.846544 7.466379 5.083457 48 H 6.717025 8.086099 9.876451 7.999748 5.623560 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625732 6.213779 4.689124 0.000000 45 H 4.473073 7.183201 6.118078 1.769820 0.000000 46 H 3.387626 6.440851 6.183995 4.647814 4.310882 47 H 4.739938 6.824272 6.074690 4.784561 4.893267 48 H 3.332808 5.111108 4.706332 4.428246 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395150 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113599903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715574138 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000002 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000024 0.000016 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000397 -0.000001650 -0.000001658 2 9 0.000000091 -0.000000586 -0.000000700 3 9 0.000002370 0.000001735 0.000001097 4 8 0.000000589 0.000000539 0.000000382 5 7 -0.000000807 0.000000377 0.000000839 6 7 -0.000001166 0.000000919 0.000001290 7 7 -0.000001395 0.000001137 0.000001574 8 7 0.000000026 -0.000000515 -0.000000636 9 7 -0.000001129 0.000000387 0.000001012 10 6 -0.000001509 0.000001164 0.000001893 11 6 -0.000001137 0.000000522 0.000000980 12 6 -0.000000706 -0.000000126 0.000000171 13 6 0.000000298 -0.000000032 -0.000000090 14 6 0.000000649 -0.000000570 -0.000000737 15 6 0.000001700 -0.000000415 -0.000000966 16 6 0.000000128 -0.000000868 -0.000000952 17 6 -0.000000846 -0.000001482 -0.000001481 18 6 -0.000000346 -0.000000876 -0.000000857 19 6 -0.000001306 0.000000403 0.000000414 20 6 -0.000000564 -0.000000684 -0.000000380 21 6 -0.000001276 -0.000000923 -0.000000584 22 6 -0.000001413 -0.000000682 -0.000000265 23 6 -0.000000911 -0.000000083 0.000000322 24 6 -0.000000319 0.000000293 0.000000460 25 6 -0.000000152 0.000000018 0.000000053 26 6 0.000000902 0.000000325 0.000000016 27 6 0.000001364 0.000000906 0.000000571 28 6 0.000001993 0.000001035 0.000000666 29 6 0.000001679 0.000000839 0.000000285 30 6 0.000001034 0.000000234 -0.000000098 31 6 0.000000640 -0.000000009 -0.000000133 32 1 -0.000001525 0.000001719 0.000002345 33 1 -0.000001163 0.000000201 0.000000514 34 1 0.000000368 0.000000338 0.000000272 35 1 0.000000474 -0.000000901 -0.000001106 36 1 -0.000001132 -0.000001916 -0.000001693 37 1 -0.000001706 -0.000001385 -0.000000951 38 1 -0.000001968 -0.000000897 -0.000000353 39 1 0.000000085 0.000000768 0.000000783 40 1 0.000000361 0.000000259 0.000000167 41 1 0.000001513 0.000001217 0.000000800 42 1 0.000002046 0.000001048 0.000000377 43 1 0.000000927 -0.000000029 -0.000000411 44 1 -0.000000938 -0.000000464 -0.000000264 45 1 -0.000001018 -0.000000195 0.000000149 46 1 0.000001774 -0.000000027 -0.000000651 47 1 0.000001811 -0.000000848 -0.000001530 48 1 0.000002010 -0.000000220 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000038 Search for a local minimum. Step number 267 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 169 171 173 174 175 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 196 198 199 200 202 203 204 205 206 207 208 209 210 211 213 215 216 217 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 249 250 251 253 254 255 256 257 258 259 261 262 263 264 265 266 267 DE= -4.22D-10 DEPred=-3.82D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00179 0.00234 0.00342 0.00506 0.00679 Eigenvalues --- 0.00721 0.00776 0.01007 0.01357 0.01377 Eigenvalues --- 0.01506 0.01638 0.01844 0.01896 0.01945 Eigenvalues --- 0.01989 0.02075 0.02115 0.02126 0.02172 Eigenvalues --- 0.02193 0.02236 0.02245 0.02316 0.02342 Eigenvalues --- 0.02362 0.02415 0.02447 0.02590 0.02901 Eigenvalues --- 0.03105 0.03821 0.03889 0.04377 0.04504 Eigenvalues --- 0.04597 0.04889 0.05078 0.05203 0.05451 Eigenvalues --- 0.05475 0.05687 0.05831 0.06431 0.06567 Eigenvalues --- 0.07885 0.08106 0.08597 0.08725 0.11605 Eigenvalues --- 0.12089 0.12563 0.13444 0.13549 0.13580 Eigenvalues --- 0.14074 0.14343 0.14624 0.14920 0.15159 Eigenvalues --- 0.15384 0.15434 0.15776 0.16299 0.16672 Eigenvalues --- 0.17664 0.18318 0.18456 0.19706 0.19922 Eigenvalues --- 0.20603 0.20763 0.21174 0.21806 0.22113 Eigenvalues --- 0.22419 0.22527 0.23020 0.23441 0.23596 Eigenvalues --- 0.24309 0.24580 0.25198 0.26059 0.27484 Eigenvalues --- 0.28346 0.28710 0.29016 0.30034 0.30999 Eigenvalues --- 0.32632 0.33394 0.34635 0.35040 0.35612 Eigenvalues --- 0.36397 0.37555 0.37964 0.40175 0.41198 Eigenvalues --- 0.41244 0.41840 0.41947 0.42592 0.43219 Eigenvalues --- 0.43989 0.44669 0.45123 0.45867 0.46655 Eigenvalues --- 0.46991 0.47416 0.47882 0.48174 0.48392 Eigenvalues --- 0.48668 0.49497 0.49572 0.49897 0.50770 Eigenvalues --- 0.51469 0.53265 0.53444 0.54286 0.54806 Eigenvalues --- 0.55970 0.57114 0.57821 0.59100 0.59732 Eigenvalues --- 0.61645 0.63091 0.63302 0.63722 0.67019 Eigenvalues --- 0.69993 0.73908 1.31576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.42622750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79458558D-03 Quartic linear search produced a step of -0.00988. Iteration 1 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 -0.00000 0.00000 -0.00000 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 0.00000 -0.00000 2.54717 R8 2.54392 0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 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2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 -0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 -0.00000 0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 -0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 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D101 3.13456 0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 -0.00000 -0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 0.00000 -0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 -0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 -0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 0.00000 -0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D111 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 -0.00000 -0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 -0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 -0.00000 0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 0.00000 -0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 -0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.098456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064257 6.675679 2 9 0 -1.752089 11.004200 3.035850 3 9 0 2.296313 9.258787 -0.100033 4 8 0 1.182298 8.323109 4.443767 5 7 0 1.088872 11.261549 5.002160 6 7 0 2.345379 11.047028 5.440355 7 7 0 2.230186 12.965967 4.247762 8 7 0 -0.469177 7.321269 6.504810 9 7 0 3.560776 4.031867 12.060179 10 6 0 2.985823 12.095760 4.963111 11 6 0 1.043374 12.403341 4.290505 12 6 0 0.041205 10.303147 5.229382 13 6 0 0.060700 9.131446 4.219258 14 6 0 -1.251241 8.299385 4.378403 15 6 0 -1.236364 7.070977 3.468123 16 6 0 -1.416649 7.872527 5.805723 17 6 0 -2.172765 7.350928 8.051043 18 6 0 -0.872587 7.022498 7.785897 19 6 0 2.813051 4.542576 11.337326 20 6 0 0.073906 6.393683 8.712179 21 6 0 -0.174361 6.353313 10.086972 22 6 0 0.717541 5.746428 10.949450 23 6 0 1.888255 5.170112 10.448212 24 6 0 2.150200 5.213595 9.076943 25 6 0 1.249506 5.820110 8.221397 26 6 0 0.169079 9.642184 2.794993 27 6 0 1.207091 9.217000 1.972980 28 6 0 1.289286 9.684018 0.674067 29 6 0 0.369475 10.570371 0.144969 30 6 0 -0.666697 11.007043 0.957908 31 6 0 -0.744669 10.537904 2.253326 32 1 0 4.037239 12.242220 5.144344 33 1 0 0.133769 12.770096 3.844086 34 1 0 1.064419 7.914945 5.314800 35 1 0 -2.087820 8.945206 4.109635 36 1 0 -2.732576 7.191857 8.956071 37 1 0 -1.064062 6.817159 10.490091 38 1 0 0.522155 5.721133 12.011688 39 1 0 3.056758 4.769698 8.691767 40 1 0 1.444451 5.849707 7.159627 41 1 0 1.945715 8.532844 2.358652 42 1 0 0.472459 10.911532 -0.874154 43 1 0 -1.409210 11.707132 0.604459 44 1 0 -0.910995 10.826168 5.183060 45 1 0 0.174131 9.901057 6.231359 46 1 0 -0.369852 6.454999 3.699075 47 1 0 -2.138619 6.477995 3.608785 48 1 0 -1.178040 7.372882 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664164 4.216764 4.771021 0.000000 5 N 5.382782 3.464630 5.612606 2.992485 0.000000 6 N 6.163555 4.751076 5.822037 3.125009 1.347904 7 N 7.502777 4.601714 5.714095 4.763677 2.185579 8 N 2.552343 5.219533 7.417942 2.824703 4.495696 9 N 9.330555 12.580877 13.296252 9.059892 10.401647 10 C 7.340823 5.230071 5.844593 4.213706 2.072644 11 C 6.332957 3.368437 5.543907 4.085473 1.346184 12 C 3.972973 2.918726 5.880380 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793270 2.434532 3.826175 15 C 3.749582 3.990372 5.477048 2.893034 5.031987 16 C 1.734580 4.194292 7.112366 2.968580 4.290550 17 C 1.713660 6.218965 9.489606 5.021356 5.935227 18 C 2.539399 6.260225 8.788106 4.133276 5.437469 19 C 8.174918 11.467676 12.382360 8.029504 9.394239 20 C 3.976433 7.537362 9.529061 4.813580 6.204073 21 C 4.692615 8.592921 10.877549 6.129142 7.179266 22 C 6.063023 9.816735 11.701293 7.012787 8.119403 23 C 6.751545 10.110973 11.320302 6.818586 8.210000 24 C 6.280715 9.233297 10.030046 5.663235 7.369399 25 C 4.968436 7.923021 9.064574 4.532109 6.324441 26 C 5.196107 2.367273 3.612935 2.342014 2.887897 27 C 6.352439 3.616700 2.342122 2.627631 3.656513 28 C 7.498999 4.070732 1.339461 4.009260 4.610983 29 C 7.723533 3.611985 2.343712 4.918388 4.958585 30 C 6.809030 2.344339 3.599315 4.772159 4.416194 31 C 5.508462 1.358186 4.052408 3.662861 3.382547 32 H 8.245910 6.284485 6.279744 4.899075 3.110434 33 H 6.276699 2.707045 5.706309 4.608115 2.128161 34 H 4.198876 4.761284 5.713483 0.969119 3.361265 35 H 2.833449 2.346313 6.086072 3.345492 4.031553 36 H 2.447652 7.109454 10.562905 6.080038 6.841000 37 H 4.415206 8.577318 11.375605 6.623597 7.382758 38 H 6.760814 10.660611 12.741915 8.029912 8.952701 39 H 7.103610 9.694504 9.900805 5.846865 7.722041 40 H 4.904707 7.334316 8.065368 3.682707 5.836877 41 H 6.510431 4.498883 2.587478 2.230359 3.894630 42 H 8.747237 4.499481 2.580169 5.956852 5.918914 43 H 7.236548 2.554084 4.496844 5.736533 5.077276 44 H 3.719155 2.312929 6.376094 3.345704 2.054690 45 H 3.612796 3.890825 6.708404 2.588784 2.049053 46 H 4.228103 4.800591 5.422442 2.540387 5.189300 47 H 3.536864 4.578667 6.415353 3.889747 5.936378 48 H 4.640891 3.726991 4.690211 3.248680 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651574 0.000000 9 N 9.721715 11.942465 7.610704 0.000000 10 C 1.318245 1.356455 6.091767 10.757571 0.000000 11 C 2.203851 1.314115 5.746165 11.695586 2.078488 12 C 2.430450 3.584108 3.283108 9.918474 3.457620 13 C 3.221846 4.405796 2.963319 9.986806 4.230463 14 C 4.648974 5.823606 2.467781 10.018828 5.719008 15 C 5.703295 6.883003 3.142085 10.299135 6.731293 16 C 4.935970 6.455213 1.300119 8.868125 6.158527 17 C 6.394566 8.085765 2.300854 7.743567 7.658968 18 C 5.661600 7.580925 1.375931 6.846026 6.970899 19 C 8.792092 11.025206 6.468954 1.158634 9.884891 20 C 6.125197 8.232586 2.455164 5.380107 7.419465 21 C 7.069024 9.143599 3.722330 4.820157 8.319640 22 C 7.816415 9.966065 4.862432 3.501061 9.016395 23 C 7.734710 9.966837 5.073005 2.586768 8.902561 24 C 6.876904 9.133820 4.233119 3.505125 8.061395 25 C 6.021280 8.234973 2.855525 4.824524 7.281141 26 C 3.702406 4.172078 4.422302 11.350020 4.319122 27 C 4.082572 4.502901 5.190487 11.583481 4.515753 28 C 5.068593 4.942447 6.532407 12.913173 5.204866 29 C 5.672082 5.102356 7.190799 13.960970 5.690920 30 C 5.400605 4.801298 6.662737 13.776249 5.528820 31 C 4.468194 4.327012 5.338328 12.531550 4.866869 32 H 2.092486 2.143154 6.809876 10.745497 1.076927 33 H 3.226183 2.143895 6.093662 12.474182 3.137061 34 H 3.386232 5.292486 2.029899 8.173753 4.614617 35 H 5.083476 5.901761 3.315726 10.920563 6.032932 36 H 7.280676 8.951957 3.338923 7.695928 8.525966 37 H 7.417271 9.360907 4.060847 5.622469 8.649434 38 H 8.652844 10.755628 5.819697 3.476951 9.817737 39 H 7.105112 9.360087 4.870884 3.484915 8.220651 40 H 5.547946 7.729003 2.501250 5.639042 6.798065 41 H 3.997217 4.827239 4.948762 10.816046 4.534247 42 H 6.587808 5.791747 8.259889 14.972123 6.464754 43 H 6.157806 5.301276 7.411720 14.657557 6.202031 44 H 3.273981 3.914146 3.771809 10.651481 4.104319 45 H 2.579390 4.189951 2.672812 8.938227 3.785602 46 H 5.611708 7.032351 2.938102 9.551412 6.684050 47 H 6.658600 7.847836 3.447479 10.482973 7.723561 48 H 5.917156 6.798898 4.142324 11.246170 6.789023 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892303 2.506852 1.498937 2.477773 17 C 7.071922 4.645323 4.779246 3.903468 4.685977 18 C 6.696428 4.258338 4.247305 3.658530 4.333343 19 C 10.704255 8.841622 8.905058 8.891496 9.204072 20 C 7.523766 5.235919 5.261355 4.916232 5.447537 21 C 8.466684 6.264490 6.496410 6.126551 6.741814 22 C 9.421369 7.344405 7.562094 7.319314 7.844899 23 C 9.536812 7.549557 7.604735 7.516074 7.880240 24 C 8.707899 6.719757 6.581237 6.570251 6.810107 25 C 7.670289 5.523565 5.328727 5.212404 5.507980 26 C 3.259592 2.525762 1.516947 2.515473 3.006573 27 C 3.943412 3.625350 2.523350 3.559701 3.579294 28 C 4.531426 4.763604 3.792511 4.700382 4.584064 29 C 4.582509 5.102003 4.331937 5.070115 5.086043 30 C 3.997524 4.386580 3.831889 4.401464 4.703011 31 C 3.290449 3.087008 2.547868 3.127864 3.706356 32 H 3.117407 4.442469 5.132793 6.640831 7.573795 33 H 1.077581 2.830804 3.658670 4.710733 5.873549 34 H 4.603838 2.599571 1.920297 2.527235 3.068567 35 H 4.668596 2.762351 2.159362 1.090497 2.156212 36 H 7.948892 5.591261 5.831107 4.937208 5.689538 37 H 8.607065 6.406932 6.778227 6.291642 7.028666 38 H 10.224492 8.199136 8.518517 8.249810 8.826493 39 H 9.038658 7.190322 6.928531 7.044336 7.142356 40 H 7.165392 5.052531 4.618478 4.582891 4.722867 41 H 4.418939 3.873270 2.715411 3.788723 3.673365 42 H 5.406028 6.148924 5.411201 6.114229 6.043617 43 H 4.481832 5.046265 4.675635 5.087273 5.452007 44 H 2.665274 1.087374 2.178346 2.673550 4.141055 45 H 3.283888 1.087797 2.157248 2.833811 4.199325 46 H 6.142456 4.161616 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709605 3.022228 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195600 4.259284 1.428137 2.793349 24 C 5.522066 4.930385 3.751822 2.449279 2.415918 25 C 4.142014 3.752914 2.477635 3.712921 1.397101 26 C 3.835454 6.193557 5.732098 10.294078 6.750919 27 C 4.835446 7.200590 6.552168 10.588689 7.394054 28 C 6.077621 8.476372 7.895284 11.935719 8.770103 29 C 6.520180 8.906953 8.515510 12.945047 9.535679 30 C 5.821420 8.120836 7.908250 12.713391 9.053193 31 C 4.491694 6.768293 6.556202 11.450781 7.717604 32 H 7.019725 8.422458 7.637388 9.956716 7.914724 33 H 5.498909 7.237816 7.041698 11.446366 8.022503 34 H 2.529526 4.276038 3.264165 7.120492 3.851952 35 H 2.116087 4.252485 4.323020 9.779632 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927953 37 H 4.814709 2.731865 2.718730 4.574226 2.152968 38 H 6.848463 5.060191 4.636395 2.663075 3.397059 39 H 6.161831 5.866958 4.619032 2.666451 3.396344 40 H 3.756427 4.016533 2.671388 4.586375 2.141196 41 H 4.860433 7.124754 6.299123 9.863625 6.960387 42 H 7.577931 9.966657 9.588024 13.970047 10.605073 43 H 6.461996 8.660897 8.591089 13.577658 9.806503 44 H 3.060620 4.679176 4.609137 9.551286 5.750795 45 H 2.612792 3.914375 3.434867 7.857997 4.297230 46 H 2.746477 4.795082 4.156551 8.493004 5.033080 47 H 2.700463 4.527343 4.398589 9.380578 5.563004 48 H 3.426835 5.714413 5.382092 10.168005 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006721 9.053888 9.029216 7.937263 6.724689 27 C 8.714699 9.636469 9.416520 8.208715 7.112199 28 C 10.091513 11.018848 10.782765 9.556892 8.479007 29 C 10.813083 11.837584 11.731424 10.566277 9.411065 30 C 10.258626 11.376339 11.430809 10.364250 9.128767 31 C 8.899554 10.035879 10.144044 9.126351 7.864616 32 H 8.766207 9.322820 9.097465 8.272112 7.647432 33 H 8.957884 10.007942 10.220199 9.410075 8.289031 34 H 5.171740 6.047484 5.879178 4.757093 3.587604 35 H 6.790272 8.055141 8.380815 7.520631 6.149029 36 H 2.920027 4.238647 5.259849 5.269690 4.275327 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304939 9.114512 8.760836 7.496310 6.497339 42 H 11.888735 12.904881 12.773580 11.589031 10.452532 43 H 10.959301 12.127320 12.268063 11.252485 9.987169 44 H 6.678130 7.855390 8.218796 7.485602 6.241785 45 H 5.251065 6.310041 6.565204 5.828765 4.665921 46 H 6.391697 7.365626 7.231932 6.067390 4.845287 47 H 6.770581 7.910639 8.043882 7.063529 5.760937 48 H 7.795468 8.883879 8.868127 7.746127 6.474169 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219416 5.217206 5.837724 6.421940 6.417081 33 H 3.299345 4.156627 4.572539 4.310198 3.475503 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939438 4.025437 36 H 7.237582 8.269568 9.538231 9.933409 9.099127 37 H 8.289507 9.135565 10.493400 11.097891 10.419958 38 H 10.022313 10.652036 12.034724 12.820196 12.310169 39 H 8.176292 8.266914 9.568595 10.673194 10.610427 40 H 5.921105 6.188401 7.535815 8.523243 8.337648 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168972 5.145557 5.204555 4.236072 45 H 3.446107 4.434944 5.672228 6.126197 5.453392 46 H 3.356480 3.618674 4.725460 5.487673 5.321956 47 H 3.999977 4.622963 5.535493 5.919130 5.450319 48 H 2.664987 3.048436 3.806707 4.220467 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842031 0.000000 33 H 2.878342 4.148060 0.000000 34 H 4.418748 5.252811 5.157674 0.000000 35 H 2.790453 7.032587 4.431225 3.528523 0.000000 36 H 7.750781 9.266383 8.091050 5.310263 5.194024 37 H 9.043796 9.166874 9.002313 5.702561 6.803446 38 H 10.955900 10.101525 10.795760 7.067897 8.924632 39 H 9.443335 8.329715 9.800523 5.026520 8.055898 40 H 7.130443 7.186664 7.784759 2.795177 5.600134 41 H 3.357011 5.088617 4.841896 3.145996 4.416491 42 H 3.376704 7.120442 5.082396 6.901674 5.937981 43 H 2.127786 7.110603 3.742440 6.533516 4.513868 44 H 2.948576 5.147011 2.581325 3.520630 2.464787 45 H 4.132132 4.646100 3.732571 2.361638 3.245272 46 H 4.347503 7.416413 6.336806 2.607517 3.053049 47 H 4.501469 8.586353 6.694001 3.903174 2.518047 48 H 3.199105 7.636119 5.733030 3.698603 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740900 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838700 10.154474 7.450103 5.522667 42 H 10.988246 12.176651 13.891998 11.657940 9.545075 43 H 9.585846 11.034341 13.026405 11.553242 9.242458 44 H 5.546350 6.652831 8.645546 8.045802 5.849796 45 H 4.817964 5.401884 7.141784 6.379185 4.346128 46 H 5.810460 6.836007 8.392483 6.285608 3.953921 47 H 5.427325 6.972953 8.846544 7.466387 5.083465 48 H 6.717024 8.086099 9.876452 7.999752 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213780 4.689126 0.000000 45 H 4.473072 7.183200 6.118078 1.769820 0.000000 46 H 3.387628 6.440853 6.183996 4.647813 4.310881 47 H 4.739939 6.824274 6.074692 4.784560 4.893267 48 H 3.332809 5.111110 4.706334 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115320495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717294685 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000000 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000519 -0.000001561 -0.000001759 2 9 0.000000020 -0.000000547 -0.000000649 3 9 0.000002279 0.000001780 0.000001171 4 8 0.000000634 0.000000528 0.000000460 5 7 -0.000000828 0.000000289 0.000000809 6 7 -0.000001057 0.000001045 0.000001355 7 7 -0.000001339 0.000001029 0.000001557 8 7 -0.000000095 -0.000000518 -0.000000448 9 7 -0.000001157 0.000000412 0.000000953 10 6 -0.000001525 0.000001115 0.000001948 11 6 -0.000001130 0.000000670 0.000000900 12 6 -0.000000672 -0.000000178 0.000000184 13 6 0.000000436 -0.000000154 0.000000040 14 6 0.000000550 -0.000000626 -0.000000725 15 6 0.000001682 -0.000000462 -0.000000984 16 6 0.000000255 -0.000000888 -0.000000900 17 6 -0.000000761 -0.000001526 -0.000001385 18 6 -0.000000138 -0.000000898 -0.000001089 19 6 -0.000001212 0.000000310 0.000000556 20 6 -0.000000568 -0.000000681 -0.000000440 21 6 -0.000001317 -0.000000887 -0.000000638 22 6 -0.000001428 -0.000000642 -0.000000222 23 6 -0.000000872 -0.000000069 0.000000230 24 6 -0.000000344 0.000000293 0.000000370 25 6 -0.000000162 -0.000000004 0.000000018 26 6 0.000001006 0.000000214 0.000000036 27 6 0.000001513 0.000000859 0.000000472 28 6 0.000002021 0.000001000 0.000000711 29 6 0.000001744 0.000000815 0.000000272 30 6 0.000001058 0.000000275 -0.000000251 31 6 0.000000495 0.000000088 -0.000000132 32 1 -0.000001588 0.000001725 0.000002360 33 1 -0.000001218 0.000000192 0.000000474 34 1 0.000000337 0.000000411 0.000000163 35 1 0.000000436 -0.000000856 -0.000001127 36 1 -0.000001190 -0.000001923 -0.000001640 37 1 -0.000001707 -0.000001365 -0.000000931 38 1 -0.000001972 -0.000000886 -0.000000315 39 1 0.000000028 0.000000773 0.000000808 40 1 0.000000337 0.000000241 0.000000276 41 1 0.000001435 0.000001272 0.000000783 42 1 0.000002030 0.000001037 0.000000397 43 1 0.000000923 -0.000000036 -0.000000394 44 1 -0.000001016 -0.000000426 -0.000000271 45 1 -0.000001023 -0.000000186 0.000000144 46 1 0.000001753 -0.000000011 -0.000000664 47 1 0.000001850 -0.000000817 -0.000001541 48 1 0.000002016 -0.000000226 -0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000056 Search for a local minimum. Step number 268 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 170 171 173 174 175 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 213 214 215 216 217 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 268 DE= 3.05D-11 DEPred=-2.10D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00020 0.00191 0.00295 0.00463 Eigenvalues --- 0.00524 0.00688 0.00807 0.01048 0.01335 Eigenvalues --- 0.01359 0.01454 0.01537 0.01611 0.01743 Eigenvalues --- 0.01901 0.01967 0.01998 0.02054 0.02112 Eigenvalues --- 0.02119 0.02170 0.02214 0.02251 0.02260 Eigenvalues --- 0.02279 0.02331 0.02370 0.02461 0.02564 Eigenvalues --- 0.02836 0.03033 0.03446 0.03771 0.04116 Eigenvalues --- 0.04305 0.04536 0.04723 0.04967 0.05097 Eigenvalues --- 0.05450 0.05491 0.05638 0.05901 0.06600 Eigenvalues --- 0.06868 0.07403 0.07959 0.08894 0.10578 Eigenvalues --- 0.11507 0.12155 0.12278 0.12437 0.12821 Eigenvalues --- 0.13530 0.13970 0.14125 0.14330 0.14794 Eigenvalues --- 0.14965 0.15132 0.15667 0.15784 0.15990 Eigenvalues --- 0.16632 0.16778 0.17059 0.18160 0.18841 Eigenvalues --- 0.19873 0.20348 0.20478 0.20835 0.21395 Eigenvalues --- 0.21949 0.22191 0.22246 0.22582 0.23120 Eigenvalues --- 0.23361 0.24007 0.24353 0.24938 0.25290 Eigenvalues --- 0.26699 0.27346 0.28512 0.28959 0.29906 Eigenvalues --- 0.30243 0.31501 0.31904 0.34005 0.34188 Eigenvalues --- 0.34896 0.35459 0.36382 0.37684 0.38549 Eigenvalues --- 0.39976 0.40737 0.41438 0.42765 0.42932 Eigenvalues --- 0.43333 0.44268 0.44446 0.44949 0.45574 Eigenvalues --- 0.46100 0.46846 0.47434 0.47990 0.48402 Eigenvalues --- 0.48699 0.48938 0.49563 0.49805 0.50400 Eigenvalues --- 0.51043 0.52633 0.53600 0.53999 0.55796 Eigenvalues --- 0.56395 0.56986 0.59039 0.59366 0.60887 Eigenvalues --- 0.62446 0.63206 0.63610 0.65822 0.69672 Eigenvalues --- 0.71876 0.73976 1.34979 Eigenvalue 1 is 4.47D-07 Eigenvector: D76 D16 D15 D75 D74 1 0.25981 0.25941 0.25847 0.25730 0.25031 D73 D14 D19 D18 D17 1 0.24781 0.24084 0.20540 0.20446 0.18684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.40861685D-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: 0.60887 0.39113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 -0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 -0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 -0.00000 0.00000 -0.00000 2.04021 R50 2.60774 0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 -0.00000 0.00000 0.00000 2.04088 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 -0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 -0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78368 A8 1.95957 0.00000 0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 -0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 -0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 -0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 -0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 -0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92038 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 -0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 -0.00000 -0.00000 -0.00000 1.90328 A25 1.93791 -0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91249 0.00000 -0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A28 1.91927 -0.00000 -0.00000 0.00000 -0.00000 1.91927 A29 1.87950 -0.00000 -0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 0.00000 0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 -0.00000 0.00000 0.00000 1.90099 A37 1.89441 0.00000 -0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 0.00000 -0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 -0.00000 -0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 -0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 -0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 -0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.786604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904997 8.064258 6.675679 2 9 0 -1.752090 11.004197 3.035849 3 9 0 2.296316 9.258789 -0.100032 4 8 0 1.182300 8.323112 4.443769 5 7 0 1.088869 11.261552 5.002161 6 7 0 2.345376 11.047032 5.440358 7 7 0 2.230183 12.965970 4.247764 8 7 0 -0.469176 7.321270 6.504811 9 7 0 3.560772 4.031856 12.060175 10 6 0 2.985819 12.095764 4.963114 11 6 0 1.043371 12.403343 4.290505 12 6 0 0.041203 10.303148 5.229382 13 6 0 0.060701 9.131447 4.219258 14 6 0 -1.251239 8.299385 4.378402 15 6 0 -1.236361 7.070975 3.468123 16 6 0 -1.416647 7.872527 5.805723 17 6 0 -2.172764 7.350930 8.051044 18 6 0 -0.872585 7.022499 7.785897 19 6 0 2.813048 4.542570 11.337324 20 6 0 0.073907 6.393685 8.712180 21 6 0 -0.174356 6.353322 10.086974 22 6 0 0.717545 5.746435 10.949451 23 6 0 1.888253 5.170109 10.448211 24 6 0 2.150195 5.213585 9.076942 25 6 0 1.249502 5.820102 8.221396 26 6 0 0.169080 9.642184 2.794993 27 6 0 1.207093 9.217001 1.972980 28 6 0 1.289287 9.684018 0.674067 29 6 0 0.369475 10.570370 0.144968 30 6 0 -0.666698 11.007040 0.957907 31 6 0 -0.744669 10.537902 2.253325 32 1 0 4.037235 12.242225 5.144347 33 1 0 0.133766 12.770096 3.844084 34 1 0 1.064422 7.914948 5.314802 35 1 0 -2.087819 8.945204 4.109634 36 1 0 -2.732575 7.191858 8.956073 37 1 0 -1.064052 6.817176 10.490093 38 1 0 0.522163 5.721145 12.011689 39 1 0 3.056749 4.769681 8.691764 40 1 0 1.444443 5.849695 7.159625 41 1 0 1.945717 8.532847 2.358653 42 1 0 0.472459 10.911530 -0.874155 43 1 0 -1.409212 11.707128 0.604457 44 1 0 -0.910998 10.826169 5.183058 45 1 0 0.174129 9.901059 6.231359 46 1 0 -0.369848 6.454998 3.699078 47 1 0 -2.138616 6.477993 3.608785 48 1 0 -1.178034 7.372880 2.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818796 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664164 4.216764 4.771021 0.000000 5 N 5.382780 3.464630 5.612607 2.992484 0.000000 6 N 6.163552 4.751076 5.822039 3.125008 1.347904 7 N 7.502775 4.601716 5.714096 4.763676 2.185579 8 N 2.552343 5.219532 7.417942 2.824704 4.495695 9 N 9.330554 12.580879 13.296252 9.059892 10.401652 10 C 7.340820 5.230072 5.844595 4.213705 2.072644 11 C 6.332955 3.368438 5.543908 4.085472 1.346184 12 C 3.972971 2.918726 5.880380 2.416575 1.437975 13 C 3.996031 2.862493 4.865229 1.400641 2.491468 14 C 2.840366 3.060933 5.793270 2.434533 3.826175 15 C 3.749583 3.990372 5.477049 2.893035 5.031987 16 C 1.734580 4.194292 7.112367 2.968581 4.290549 17 C 1.713660 6.218964 9.489607 5.021357 5.935225 18 C 2.539399 6.260224 8.788106 4.133276 5.437468 19 C 8.174917 11.467677 12.382360 8.029505 9.394243 20 C 3.976433 7.537362 9.529061 4.813581 6.204073 21 C 4.692615 8.592918 10.877548 6.129140 7.179260 22 C 6.063023 9.816734 11.701291 7.012786 8.119400 23 C 6.751544 10.110974 11.320302 6.818587 8.210003 24 C 6.280714 9.233299 10.030048 5.663239 7.369407 25 C 4.968435 7.923023 9.064577 4.532112 6.324449 26 C 5.196106 2.367273 3.612935 2.342014 2.887898 27 C 6.352438 3.616700 2.342121 2.627632 3.656515 28 C 7.498999 4.070732 1.339461 4.009260 4.610984 29 C 7.723532 3.611985 2.343712 4.918388 4.958587 30 C 6.809029 2.344340 3.599315 4.772159 4.416196 31 C 5.508461 1.358187 4.052408 3.662861 3.382548 32 H 8.245907 6.284487 6.279746 4.899073 3.110434 33 H 6.276698 2.707047 5.706308 4.608114 2.128161 34 H 4.198877 4.761284 5.713483 0.969119 3.361264 35 H 2.833449 2.346312 6.086071 3.345493 4.031553 36 H 2.447653 7.109453 10.562906 6.080039 6.840998 37 H 4.415207 8.577313 11.375601 6.623593 7.382746 38 H 6.760814 10.660608 12.741912 8.029909 8.952695 39 H 7.103609 9.694508 9.900809 5.846870 7.722053 40 H 4.904704 7.334319 8.065372 3.682714 5.836889 41 H 6.510431 4.498882 2.587478 2.230359 3.894631 42 H 8.747237 4.499481 2.580169 5.956852 5.918916 43 H 7.236547 2.554084 4.496844 5.736533 5.077278 44 H 3.719153 2.312929 6.376095 3.345704 2.054690 45 H 3.612794 3.890825 6.708405 2.588784 2.049053 46 H 4.228103 4.800591 5.422445 2.540389 5.189300 47 H 3.536865 4.578665 6.415353 3.889748 5.936378 48 H 4.640893 3.726991 4.690211 3.248680 5.187288 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789161 6.651574 0.000000 9 N 9.721721 11.942472 7.610703 0.000000 10 C 1.318245 1.356455 6.091766 10.757577 0.000000 11 C 2.203851 1.314115 5.746165 11.695592 2.078488 12 C 2.430450 3.584108 3.283108 9.918478 3.457620 13 C 3.221845 4.405795 2.963319 9.986806 4.230462 14 C 4.648974 5.823606 2.467781 10.018826 5.719008 15 C 5.703295 6.883003 3.142084 10.299130 6.731293 16 C 4.935969 6.455213 1.300119 8.868124 6.158525 17 C 6.394563 8.085763 2.300854 7.743566 7.658965 18 C 5.661598 7.580923 1.375931 6.846024 6.970897 19 C 8.792096 11.025211 6.468953 1.158634 9.884895 20 C 6.125196 8.232586 2.455164 5.380105 7.419464 21 C 7.069017 9.143593 3.722329 4.820156 8.319633 22 C 7.816410 9.966061 4.862431 3.501061 9.016390 23 C 7.734712 9.966840 5.073004 2.586767 8.902564 24 C 6.876914 9.133829 4.233119 3.505123 8.061405 25 C 6.021288 8.234981 2.855525 4.824522 7.281149 26 C 3.702407 4.172079 4.422302 11.350020 4.319123 27 C 4.082573 4.502901 5.190487 11.583481 4.515755 28 C 5.068595 4.942449 6.532407 12.913173 5.204869 29 C 5.672084 5.102359 7.190799 13.960970 5.690923 30 C 5.400607 4.801300 6.662737 13.776250 5.528823 31 C 4.468195 4.327013 5.338328 12.531551 4.866871 32 H 2.092486 2.143154 6.809875 10.745504 1.076928 33 H 3.226184 2.143895 6.093662 12.474188 3.137062 34 H 3.386230 5.292484 2.029901 8.173752 4.614615 35 H 5.083476 5.901761 3.315726 10.920562 6.032931 36 H 7.280673 8.951955 3.338924 7.695926 8.525963 37 H 7.417257 9.360893 4.060845 5.622469 8.649419 38 H 8.652836 10.755620 5.819696 3.476952 9.817728 39 H 7.105126 9.360101 4.870884 3.484913 8.220666 40 H 5.547960 7.729016 2.501250 5.639040 6.798079 41 H 3.997218 4.827239 4.948762 10.816046 4.534248 42 H 6.587810 5.791750 8.259889 14.972123 6.464758 43 H 6.157808 5.301280 7.411720 14.657558 6.202034 44 H 3.273981 3.914146 3.771810 10.651486 4.104319 45 H 2.579389 4.189950 2.672813 8.938232 3.785601 46 H 5.611708 7.032352 2.938100 9.551405 6.684050 47 H 6.658600 7.847836 3.447479 10.482967 7.723560 48 H 5.917155 6.798898 4.142323 11.246163 6.789023 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857272 3.896298 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498937 2.477773 17 C 7.071920 4.645322 4.779246 3.903469 4.685977 18 C 6.696427 4.258337 4.247305 3.658529 4.333342 19 C 10.704259 8.841625 8.905059 8.891495 9.204068 20 C 7.523766 5.235919 5.261355 4.916231 5.447536 21 C 8.466680 6.264486 6.496408 6.126551 6.741814 22 C 9.421367 7.344403 7.562093 7.319313 7.844897 23 C 9.536815 7.549560 7.604735 7.516073 7.880236 24 C 8.707908 6.719763 6.581240 6.570250 6.810103 25 C 7.670297 5.523571 5.328730 5.212403 5.507976 26 C 3.259592 2.525762 1.516947 2.515472 3.006573 27 C 3.943413 3.625351 2.523350 3.559701 3.579294 28 C 4.531427 4.763605 3.792511 4.700382 4.584064 29 C 4.582511 5.102003 4.331937 5.070114 5.086043 30 C 3.997526 4.386581 3.831889 4.401463 4.703011 31 C 3.290450 3.087008 2.547868 3.127863 3.706356 32 H 3.117408 4.442469 5.132792 6.640830 7.573795 33 H 1.077581 2.830805 3.658670 4.710733 5.873549 34 H 4.603837 2.599571 1.920297 2.527236 3.068568 35 H 4.668596 2.762351 2.159362 1.090498 2.156212 36 H 7.948890 5.591260 5.831107 4.937209 5.689539 37 H 8.607054 6.406923 6.778222 6.291641 7.028667 38 H 10.224486 8.199132 8.518514 8.249809 8.826492 39 H 9.038670 7.190331 6.928536 7.044335 7.142350 40 H 7.165403 5.052540 4.618484 4.582890 4.722861 41 H 4.418939 3.873271 2.715411 3.788723 3.673365 42 H 5.406030 6.148925 5.411201 6.114229 6.043617 43 H 4.481834 5.046266 4.675635 5.087272 5.452006 44 H 2.665274 1.087374 2.178346 2.673550 4.141055 45 H 3.283888 1.087797 2.157248 2.833811 4.199325 46 H 6.142457 4.161616 2.760315 2.154088 1.087939 47 H 6.760144 4.691455 3.500070 2.167306 1.088796 48 H 5.807267 4.235994 2.801834 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425952 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718649 6.598852 5.687405 0.000000 20 C 3.585557 2.530010 1.466033 4.221481 0.000000 21 C 4.709605 3.022229 2.496052 3.710362 1.397613 22 C 5.960955 4.396482 3.763632 2.447625 2.416316 23 C 6.306990 5.195599 4.259283 1.428136 2.793348 24 C 5.522065 4.930384 3.751822 2.449278 2.415918 25 C 4.142014 3.752913 2.477634 3.712920 1.397100 26 C 3.835454 6.193557 5.732097 10.294079 6.750919 27 C 4.835446 7.200591 6.552168 10.588689 7.394054 28 C 6.077621 8.476372 7.895284 11.935719 8.770103 29 C 6.520179 8.906953 8.515509 12.945048 9.535679 30 C 5.821419 8.120836 7.908250 12.713391 9.053193 31 C 4.491693 6.768293 6.556201 11.450782 7.717604 32 H 7.019723 8.422455 7.637386 9.956721 7.914722 33 H 5.498909 7.237815 7.041698 11.446371 8.022504 34 H 2.529527 4.276039 3.264165 7.120492 3.851953 35 H 2.116088 4.252486 4.323020 9.779632 5.689178 36 H 3.481333 1.075997 2.203986 6.591132 2.927952 37 H 4.814708 2.731867 2.718730 4.574226 2.152968 38 H 6.848463 5.060192 4.636395 2.663074 3.397058 39 H 6.161831 5.866956 4.619031 2.666451 3.396344 40 H 3.756426 4.016531 2.671387 4.586374 2.141196 41 H 4.860433 7.124755 6.299124 9.863625 6.960387 42 H 7.577930 9.966657 9.588024 13.970047 10.605073 43 H 6.461996 8.660897 8.591088 13.577659 9.806503 44 H 3.060620 4.679175 4.609137 9.551289 5.750796 45 H 2.612792 3.914374 3.434866 7.858001 4.297231 46 H 2.746476 4.795081 4.156548 8.492998 5.033077 47 H 2.700463 4.527345 4.398589 9.380573 5.563003 48 H 3.426835 5.714414 5.382091 10.168000 6.486018 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780411 2.406075 1.382414 0.000000 26 C 8.006719 9.053886 9.029217 7.937266 6.724691 27 C 8.714697 9.636468 9.416520 8.208718 7.112202 28 C 10.091511 11.018846 10.782765 9.556895 8.479010 29 C 10.813081 11.837582 11.731424 10.566280 9.411067 30 C 10.258624 11.376338 11.430810 10.364253 9.128769 31 C 8.899552 10.035877 10.144044 9.126354 7.864619 32 H 8.766199 9.322814 9.097467 8.272122 7.647441 33 H 8.957880 10.007940 10.220202 9.410083 8.289038 34 H 5.171738 6.047483 5.879178 4.757096 3.587607 35 H 6.790272 8.055141 8.380815 7.520631 6.149030 36 H 2.920028 4.238648 5.259848 5.269688 4.275325 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304937 9.114511 8.760836 7.496313 6.497342 42 H 11.888733 12.904880 12.773580 11.589033 10.452534 43 H 10.959299 12.127319 12.268064 11.252488 9.987172 44 H 6.678127 7.855389 8.218798 7.485608 6.241791 45 H 5.251062 6.310039 6.565207 5.828773 4.665928 46 H 6.391695 7.365622 7.231926 6.067383 4.845281 47 H 6.770583 7.910639 8.043879 7.063523 5.760933 48 H 7.795467 8.883877 8.868123 7.746122 6.474165 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219416 5.217208 5.837726 6.421943 6.417083 33 H 3.299344 4.156626 4.572539 4.310198 3.475504 34 H 3.183460 3.589355 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873788 4.939437 4.025436 36 H 7.237582 8.269569 9.538231 9.933409 9.099128 37 H 8.289502 9.135561 10.493396 11.097886 10.419954 38 H 10.022310 10.652033 12.034721 12.820194 12.310166 39 H 8.176296 8.266918 9.568599 10.673198 10.610431 40 H 5.921109 6.188406 7.535819 8.523247 8.337652 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875977 4.168972 5.145558 5.204555 4.236072 45 H 3.446107 4.434945 5.672229 6.126197 5.453392 46 H 3.356481 3.618676 4.725462 5.487675 5.321957 47 H 3.999977 4.622963 5.535493 5.919129 5.450318 48 H 2.664987 3.048435 3.806706 4.220467 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842032 0.000000 33 H 2.878342 4.148060 0.000000 34 H 4.418748 5.252808 5.157673 0.000000 35 H 2.790451 7.032587 4.431226 3.528524 0.000000 36 H 7.750781 9.266379 8.091050 5.310264 5.194026 37 H 9.043791 9.166858 9.002304 5.702556 6.803445 38 H 10.955897 10.101515 10.795756 7.067894 8.924631 39 H 9.443339 8.329732 9.800534 5.026524 8.055898 40 H 7.130447 7.186679 7.784770 2.795185 5.600134 41 H 3.357010 5.088617 4.841896 3.145996 4.416490 42 H 3.376704 7.120446 5.082397 6.901674 5.937980 43 H 2.127786 7.110607 3.742441 6.533517 4.513867 44 H 2.948576 5.147011 2.581326 3.520631 2.464787 45 H 4.132132 4.646099 3.732571 2.361638 3.245272 46 H 4.347504 7.416413 6.336807 2.607518 3.053048 47 H 4.501468 8.586353 6.694001 3.903176 2.518046 48 H 3.199105 7.636118 5.733031 3.698603 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281168 4.940367 4.283844 0.000000 40 H 4.740897 4.280255 4.940613 2.472531 0.000000 41 H 8.198208 8.838696 10.154471 7.450107 5.522672 42 H 10.988247 12.176647 13.891995 11.657944 9.545079 43 H 9.585846 11.034336 13.026402 11.553247 9.242461 44 H 5.546349 6.652824 8.645543 8.045811 5.849804 45 H 4.817963 5.401874 7.141780 6.379195 4.346139 46 H 5.810459 6.836006 8.392481 6.285600 3.953913 47 H 5.427327 6.972958 8.846545 7.466379 5.083457 48 H 6.717025 8.086099 9.876451 7.999746 5.623558 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625733 6.213781 4.689126 0.000000 45 H 4.473073 7.183201 6.118078 1.769820 0.000000 46 H 3.387630 6.440855 6.183997 4.647814 4.310881 47 H 4.739939 6.824273 6.074690 4.784559 4.893267 48 H 3.332807 5.111110 4.706334 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115110925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717085124 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000002 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000374 -0.000001663 -0.000001577 2 9 0.000000233 -0.000000617 -0.000000775 3 9 0.000002491 0.000001664 0.000001010 4 8 0.000000563 0.000000489 0.000000443 5 7 -0.000000952 0.000000449 0.000000637 6 7 -0.000001325 0.000000959 0.000001390 7 7 -0.000001411 0.000001161 0.000001506 8 7 0.000000013 -0.000000581 -0.000000574 9 7 -0.000001080 0.000000473 0.000001104 10 6 -0.000001289 0.000001255 0.000001823 11 6 -0.000001147 0.000000351 0.000001078 12 6 -0.000000614 -0.000000055 0.000000116 13 6 0.000000183 0.000000100 -0.000000013 14 6 0.000000515 -0.000000564 -0.000000690 15 6 0.000001604 -0.000000559 -0.000001010 16 6 0.000000080 -0.000000721 -0.000001029 17 6 -0.000000449 -0.000001620 -0.000001598 18 6 -0.000000713 -0.000000796 -0.000000502 19 6 -0.000001002 -0.000000007 0.000000572 20 6 -0.000000850 -0.000000547 -0.000000419 21 6 -0.000001277 -0.000000859 -0.000000652 22 6 -0.000001700 -0.000000484 -0.000000211 23 6 -0.000001101 0.000000067 0.000000485 24 6 -0.000000111 0.000000267 0.000000201 25 6 -0.000000233 0.000000060 -0.000000089 26 6 0.000000660 0.000000417 0.000000022 27 6 0.000001436 0.000000879 0.000000682 28 6 0.000001941 0.000001112 0.000000611 29 6 0.000001463 0.000000967 0.000000351 30 6 0.000001053 0.000000154 0.000000030 31 6 0.000000553 0.000000139 -0.000000297 32 1 -0.000001532 0.000001741 0.000002375 33 1 -0.000001075 0.000000170 0.000000578 34 1 0.000000344 0.000000348 0.000000229 35 1 0.000000571 -0.000000927 -0.000001044 36 1 -0.000001033 -0.000001868 -0.000001909 37 1 -0.000001621 -0.000001494 -0.000001000 38 1 -0.000001916 -0.000000928 -0.000000389 39 1 0.000000166 0.000000710 0.000000776 40 1 0.000000400 0.000000210 0.000000188 41 1 0.000001608 0.000001129 0.000000824 42 1 0.000002051 0.000001034 0.000000417 43 1 0.000001041 -0.000000126 -0.000000368 44 1 -0.000000815 -0.000000586 -0.000000256 45 1 -0.000001085 -0.000000223 0.000000146 46 1 0.000001776 -0.000000064 -0.000000685 47 1 0.000001938 -0.000000792 -0.000001553 48 1 0.000002024 -0.000000228 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000072 Search for a local minimum. Step number 269 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 DE= 6.37D-12 DEPred=-2.79D-12 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00001 0.00145 0.00217 0.00274 0.00431 Eigenvalues --- 0.00516 0.00618 0.00770 0.01106 0.01173 Eigenvalues --- 0.01285 0.01456 0.01585 0.01673 0.01728 Eigenvalues --- 0.01857 0.01961 0.02057 0.02081 0.02093 Eigenvalues --- 0.02149 0.02185 0.02192 0.02234 0.02263 Eigenvalues --- 0.02315 0.02372 0.02413 0.02456 0.02812 Eigenvalues --- 0.02883 0.03034 0.03475 0.03739 0.03962 Eigenvalues --- 0.04251 0.04457 0.04844 0.05123 0.05185 Eigenvalues --- 0.05362 0.05475 0.05717 0.06227 0.06464 Eigenvalues --- 0.06711 0.07335 0.08567 0.08663 0.10673 Eigenvalues --- 0.11533 0.12074 0.12303 0.12704 0.13234 Eigenvalues --- 0.13863 0.14094 0.14272 0.14638 0.14816 Eigenvalues --- 0.15047 0.15430 0.15456 0.15801 0.16146 Eigenvalues --- 0.16506 0.17122 0.17855 0.18517 0.19491 Eigenvalues --- 0.19720 0.20526 0.20636 0.20912 0.21932 Eigenvalues --- 0.22112 0.22218 0.22436 0.23102 0.23285 Eigenvalues --- 0.23977 0.24143 0.24769 0.25464 0.26914 Eigenvalues --- 0.27583 0.27918 0.28522 0.29072 0.29747 Eigenvalues --- 0.30758 0.32360 0.32676 0.34212 0.34640 Eigenvalues --- 0.35933 0.36301 0.36948 0.37800 0.40189 Eigenvalues --- 0.40481 0.41204 0.41644 0.41929 0.42865 Eigenvalues --- 0.42953 0.43681 0.44310 0.44581 0.46134 Eigenvalues --- 0.46463 0.46711 0.46893 0.47499 0.48411 Eigenvalues --- 0.48568 0.48852 0.49180 0.50217 0.50751 Eigenvalues --- 0.51752 0.52455 0.52662 0.54034 0.55443 Eigenvalues --- 0.56894 0.57942 0.58490 0.58858 0.59880 Eigenvalues --- 0.62056 0.62799 0.63312 0.64297 0.66988 Eigenvalues --- 0.69935 0.73855 1.31425 Eigenvalue 1 is 1.04D-05 Eigenvector: D66 D30 D33 D19 D53 1 -0.21894 0.21190 0.20230 0.16589 -0.16454 D68 D32 D36 D64 D65 1 -0.16025 0.15665 0.15549 -0.15466 -0.15247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.65219648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 0.00000 0.00000 2.92366 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92038 0.00000 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D120 -0.00296 -0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.416773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904993 8.064258 6.675677 2 9 0 -1.752094 11.004200 3.035850 3 9 0 2.296314 9.258800 -0.100033 4 8 0 1.182298 8.323114 4.443765 5 7 0 1.088865 11.261546 5.002168 6 7 0 2.345366 11.047025 5.440379 7 7 0 2.230192 12.965957 4.247772 8 7 0 -0.469176 7.321258 6.504799 9 7 0 3.560778 4.031866 12.060184 10 6 0 2.985818 12.095753 4.963135 11 6 0 1.043377 12.403334 4.290507 12 6 0 0.041193 10.303145 5.229383 13 6 0 0.060695 9.131444 4.219257 14 6 0 -1.251243 8.299376 4.378398 15 6 0 -1.236359 7.070971 3.468111 16 6 0 -1.416650 7.872516 5.805715 17 6 0 -2.172756 7.350935 8.051041 18 6 0 -0.872581 7.022497 7.785891 19 6 0 2.813050 4.542573 11.337332 20 6 0 0.073912 6.393685 8.712175 21 6 0 -0.174346 6.353342 10.086971 22 6 0 0.717554 5.746458 10.949453 23 6 0 1.888256 5.170116 10.448217 24 6 0 2.150193 5.213574 9.076945 25 6 0 1.249502 5.820087 8.221394 26 6 0 0.169072 9.642184 2.794991 27 6 0 1.207087 9.217001 1.972978 28 6 0 1.289285 9.684026 0.674067 29 6 0 0.369473 10.570380 0.144971 30 6 0 -0.666702 11.007046 0.957909 31 6 0 -0.744676 10.537904 2.253325 32 1 0 4.037233 12.242211 5.144376 33 1 0 0.133780 12.770089 3.844073 34 1 0 1.064417 7.914943 5.314795 35 1 0 -2.087825 8.945194 4.109632 36 1 0 -2.732562 7.191871 8.956074 37 1 0 -1.064038 6.817206 10.490085 38 1 0 0.522173 5.721183 12.011692 39 1 0 3.056743 4.769658 8.691769 40 1 0 1.444439 5.849665 7.159621 41 1 0 1.945711 8.532847 2.358652 42 1 0 0.472461 10.911548 -0.874148 43 1 0 -1.409214 11.707136 0.604460 44 1 0 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6.218958 9.489602 5.021351 5.935207 18 C 2.539398 6.260223 8.788102 4.133272 5.437455 19 C 8.174920 11.467684 12.382372 8.029516 9.394239 20 C 3.976433 7.537361 9.529058 4.813579 6.204059 21 C 4.692611 8.592908 10.877541 6.129132 7.179233 22 C 6.063019 9.816726 11.701289 7.012783 8.119376 23 C 6.751545 10.110978 11.320310 6.818594 8.209994 24 C 6.280716 9.233311 10.030061 5.663252 7.369409 25 C 4.968438 7.923034 9.064585 4.532123 6.324452 26 C 5.196100 2.367273 3.612935 2.342013 2.887902 27 C 6.352432 3.616701 2.342122 2.627629 3.656519 28 C 7.498995 4.070733 1.339461 4.009257 4.610986 29 C 7.723529 3.611984 2.343712 4.918385 4.958588 30 C 6.809025 2.344339 3.599315 4.772157 4.416199 31 C 5.508456 1.358186 4.052409 3.662861 3.382552 32 H 8.245889 6.284494 6.279758 4.899064 3.110435 33 H 6.276700 2.707048 5.706284 4.608102 2.128162 34 H 4.198870 4.761285 5.713482 0.969120 3.361262 35 H 2.833443 2.346322 6.086074 3.345494 4.031558 36 H 2.447652 7.109446 10.562900 6.080031 6.840974 37 H 4.415197 8.577293 11.375586 6.623578 7.382709 38 H 6.760808 10.660595 12.741906 8.029902 8.952664 39 H 7.103612 9.694526 9.900829 5.846891 7.722066 40 H 4.904710 7.334340 8.065387 3.682736 5.836907 41 H 6.510423 4.498882 2.587481 2.230355 3.894631 42 H 8.747235 4.499480 2.580169 5.956850 5.918914 43 H 7.236545 2.554084 4.496843 5.736532 5.077280 44 H 3.719149 2.312921 6.376090 3.345706 2.054690 45 H 3.612771 3.890819 6.708410 2.588790 2.049055 46 H 4.228110 4.800598 5.422443 2.540395 5.189302 47 H 3.536883 4.578670 6.415347 3.889753 5.936381 48 H 4.640901 3.726996 4.690203 3.248678 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789153 6.651571 0.000000 9 N 9.721703 11.942455 7.610711 0.000000 10 C 1.318245 1.356455 6.091758 10.757553 0.000000 11 C 2.203849 1.314115 5.746165 11.695583 2.078487 12 C 2.430450 3.584110 3.283111 9.918481 3.457621 13 C 3.221849 4.405794 2.963317 9.986813 4.230464 14 C 4.648976 5.823610 2.467778 10.018834 5.719010 15 C 5.703297 6.883002 3.142083 10.299146 6.731293 16 C 4.935964 6.455214 1.300120 8.868132 6.158522 17 C 6.394534 8.085746 2.300854 7.743569 7.658939 18 C 5.661576 7.580911 1.375932 6.846029 6.970876 19 C 8.792082 11.025199 6.468962 1.158634 9.884876 20 C 6.125172 8.232570 2.455167 5.380110 7.419439 21 C 7.068977 9.143563 3.722330 4.820163 8.319592 22 C 7.816373 9.966031 4.862434 3.501068 9.016350 23 C 7.734692 9.966825 5.073011 2.586770 8.902540 24 C 6.876908 9.133825 4.233127 3.505124 8.061395 25 C 6.021282 8.234979 2.855532 4.824525 7.281141 26 C 3.702419 4.172081 4.422300 11.350028 4.319133 27 C 4.082589 4.502900 5.190482 11.583489 4.515765 28 C 5.068609 4.942443 6.532403 12.913181 5.204878 29 C 5.672097 5.102356 7.190796 13.960977 5.690934 30 C 5.400619 4.801305 6.662736 13.776256 5.528836 31 C 4.468206 4.327019 5.338328 12.531558 4.866882 32 H 2.092487 2.143153 6.809865 10.745473 1.076927 33 H 3.226182 2.143894 6.093667 12.474187 3.137060 34 H 3.386228 5.292477 2.029897 8.173762 4.614609 35 H 5.083479 5.901770 3.315723 10.920567 6.032937 36 H 7.280637 8.951933 3.338922 7.695925 8.525930 37 H 7.417206 9.360853 4.060842 5.622478 8.649368 38 H 8.652791 10.755582 5.819697 3.476961 9.817680 39 H 7.105134 9.360108 4.870893 3.484911 8.220669 40 H 5.547974 7.729029 2.501260 5.639042 6.798089 41 H 3.997231 4.827232 4.948754 10.816053 4.534253 42 H 6.587820 5.791743 8.259887 14.972130 6.464765 43 H 6.157818 5.301285 7.411721 14.657565 6.202046 44 H 3.273980 3.914149 3.771821 10.651495 4.104319 45 H 2.579390 4.189955 2.672814 8.938237 3.785604 46 H 5.611712 7.032349 2.938098 9.551422 6.684050 47 H 6.658602 7.847837 3.447484 10.482990 7.723562 48 H 5.917156 6.798893 4.142321 11.246178 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417017 1.547132 0.000000 14 C 4.702710 2.531730 1.561680 0.000000 15 C 5.857272 3.896302 2.547964 1.528993 0.000000 16 C 5.373630 2.892304 2.506850 1.498935 2.477776 17 C 7.071907 4.645307 4.779235 3.903465 4.685986 18 C 6.696418 4.258330 4.247299 3.658527 4.333348 19 C 10.704254 8.841631 8.905066 8.891503 9.204084 20 C 7.523755 5.235914 5.261351 4.916231 5.447544 21 C 8.466655 6.264469 6.496397 6.126546 6.741822 22 C 9.421343 7.344390 7.562086 7.319311 7.844908 23 C 9.536806 7.549561 7.604739 7.516078 7.880251 24 C 8.707909 6.719774 6.581250 6.570258 6.810116 25 C 7.670299 5.523581 5.328738 5.212410 5.507986 26 C 3.259591 2.525765 1.516949 2.515473 3.006570 27 C 3.943407 3.625353 2.523351 3.559700 3.579287 28 C 4.531418 4.763606 3.792512 4.700383 4.584061 29 C 4.582504 5.102002 4.331937 5.070116 5.086042 30 C 3.997525 4.386580 3.831889 4.401467 4.703011 31 C 3.290452 3.087008 2.547869 3.127867 3.706357 32 H 3.117406 4.442470 5.132794 6.640832 7.573795 33 H 1.077581 2.830806 3.658666 4.710739 5.873548 34 H 4.603831 2.599575 1.920296 2.527234 3.068567 35 H 4.668605 2.762352 2.159362 1.090498 2.156213 36 H 7.948873 5.591241 5.831095 4.937205 5.689549 37 H 8.607020 6.406895 6.778202 6.291630 7.028671 38 H 10.224455 8.199112 8.518503 8.249804 8.826502 39 H 9.038681 7.190350 6.928553 7.044347 7.142364 40 H 7.165420 5.052564 4.618503 4.582902 4.722872 41 H 4.418930 3.873272 2.715410 3.788719 3.673357 42 H 5.406019 6.148921 5.411201 6.114232 6.043618 43 H 4.481834 5.046264 4.675636 5.087277 5.452009 44 H 2.665276 1.087374 2.178347 2.673558 4.141061 45 H 3.283891 1.087797 2.157248 2.833809 4.199325 46 H 6.142456 4.161622 2.760318 2.154088 1.087939 47 H 6.760146 4.691459 3.500070 2.167306 1.088796 48 H 5.807262 4.235994 2.801832 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425950 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718658 6.598854 5.687410 0.000000 20 C 3.585558 2.530009 1.466034 4.221486 0.000000 21 C 4.709603 3.022225 2.496051 3.710367 1.397613 22 C 5.960955 4.396479 3.763632 2.447631 2.416317 23 C 6.306996 5.195599 4.259286 1.428139 2.793350 24 C 5.522073 4.930384 3.751824 2.449280 2.415919 25 C 4.142021 3.752915 2.477637 3.712923 1.397101 26 C 3.835453 6.193549 5.732093 10.294088 6.750916 27 C 4.835443 7.200583 6.552162 10.588698 7.394050 28 C 6.077619 8.476366 7.895279 11.935729 8.770100 29 C 6.520178 8.906947 8.515505 12.945056 9.535676 30 C 5.821420 8.120830 7.908247 12.713399 9.053190 31 C 4.491694 6.768286 6.556198 11.450790 7.717602 32 H 7.019718 8.422426 7.637362 9.956695 7.914693 33 H 5.498917 7.237812 7.041698 11.446373 8.022501 34 H 2.529525 4.276031 3.264159 7.120502 3.851950 35 H 2.116084 4.252479 4.323016 9.779637 5.689175 36 H 3.481330 1.075996 2.203984 6.591129 2.927949 37 H 4.814700 2.731860 2.718725 4.574232 2.152967 38 H 6.848461 5.060187 4.636394 2.663081 3.397058 39 H 6.161840 5.866956 4.619034 2.666450 3.396344 40 H 3.756437 4.016534 2.671391 4.586377 2.141197 41 H 4.860427 7.124744 6.299115 9.863634 6.960381 42 H 7.577931 9.966652 9.588021 13.970056 10.605071 43 H 6.461998 8.660892 8.591087 13.577666 9.806501 44 H 3.060629 4.679169 4.609140 9.551300 5.750799 45 H 2.612787 3.914349 3.434854 7.858007 4.297222 46 H 2.746478 4.795090 4.156555 8.493016 5.033086 47 H 2.700469 4.527364 4.398604 9.380596 5.563019 48 H 3.426836 5.714421 5.382095 10.168015 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405171 1.397838 0.000000 24 C 2.778976 2.417170 1.396742 0.000000 25 C 2.406675 2.780413 2.406078 1.382415 0.000000 26 C 8.006709 9.053881 9.029222 7.937278 6.724701 27 C 8.714688 9.636463 9.416525 8.208729 7.112209 28 C 10.091503 11.018841 10.782771 9.556906 8.479017 29 C 10.813071 11.837576 11.731429 10.566291 9.411075 30 C 10.258614 11.376331 11.430815 10.364264 9.128778 31 C 8.899542 10.035871 10.144049 9.126366 7.864629 32 H 8.766153 9.322768 9.097438 8.272108 7.647428 33 H 8.957866 10.007927 10.220200 9.410090 8.289047 34 H 5.171730 6.047480 5.879185 4.757108 3.587617 35 H 6.790264 8.055136 8.380817 7.520637 6.149035 36 H 2.920022 4.238641 5.259843 5.269684 4.275322 37 H 1.081307 2.128753 3.380932 3.860037 3.390233 38 H 2.142268 1.080353 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147286 1.080394 2.142608 40 H 3.382829 3.860290 3.387274 2.139820 1.079924 41 H 8.304926 9.114504 8.760841 7.496322 6.497346 42 H 11.888723 12.904874 12.773585 11.589044 10.452543 43 H 10.959289 12.127312 12.268068 11.252499 9.987181 44 H 6.678119 7.855383 8.218805 7.485624 6.241808 45 H 5.251040 6.310024 6.565208 5.828785 4.665939 46 H 6.391705 7.365635 7.231943 6.067398 4.845292 47 H 6.770602 7.910660 8.043900 7.063541 5.760948 48 H 7.795473 8.883886 8.868137 7.746134 6.474175 26 27 28 29 30 26 C 0.000000 27 C 1.390669 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815016 2.423807 1.382614 0.000000 30 C 2.436440 2.783112 2.378410 1.387517 0.000000 31 C 1.389479 2.373343 2.712961 2.384856 1.379956 32 H 5.219427 5.217220 5.837738 6.421957 6.417098 33 H 3.299335 4.156611 4.572517 4.310177 3.475491 34 H 3.183460 3.589352 4.971576 5.853321 5.616078 35 H 2.703268 3.936446 4.873791 4.939441 4.025442 36 H 7.237573 8.269559 9.538224 9.933402 9.099120 37 H 8.289484 9.135543 10.493379 11.097867 10.419934 38 H 10.022300 10.652024 12.034712 12.820183 12.310154 39 H 8.176316 8.266936 9.568618 10.673216 10.610450 40 H 5.921128 6.188421 7.535835 8.523263 8.337670 41 H 2.139501 1.078136 2.143346 3.396535 3.861145 42 H 3.894344 3.393714 2.137986 1.079633 2.159455 43 H 3.399035 3.862466 3.373383 2.160340 1.079989 44 H 2.875974 4.168970 5.145553 5.204547 4.236064 45 H 3.446109 4.434950 5.672232 6.126197 5.453391 46 H 3.356481 3.618671 4.725461 5.487676 5.321958 47 H 3.999972 4.622954 5.535487 5.919125 5.450314 48 H 2.664979 3.048423 3.806699 4.220462 3.951930 31 32 33 34 35 31 C 0.000000 32 H 5.842045 0.000000 33 H 2.878335 4.148058 0.000000 34 H 4.418749 5.252802 5.157669 0.000000 35 H 2.790457 7.032592 4.431238 3.528521 0.000000 36 H 7.750772 9.266343 8.091043 5.310254 5.194018 37 H 9.043772 9.166803 9.002281 5.702542 6.803430 38 H 10.955886 10.101460 10.795736 7.067888 8.924622 39 H 9.443358 8.329731 9.800549 5.026543 8.055908 40 H 7.130466 7.186685 7.784790 2.795205 5.600145 41 H 3.357012 5.088625 4.841878 3.145992 4.416488 42 H 3.376703 7.120456 5.082371 6.901672 5.937986 43 H 2.127785 7.110620 3.742431 6.533516 4.513875 44 H 2.948570 5.147012 2.581330 3.520637 2.464792 45 H 4.132131 4.646103 3.732576 2.361646 3.245265 46 H 4.347507 7.416412 6.336805 2.607518 3.053049 47 H 4.501467 8.586353 6.694003 3.903177 2.518046 48 H 3.199103 7.636116 5.733023 3.698599 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297289 0.000000 38 H 4.700322 2.456139 0.000000 39 H 6.281164 4.940367 4.283844 0.000000 40 H 4.740896 4.280255 4.940614 2.472532 0.000000 41 H 8.198197 8.838678 10.154461 7.450124 5.522685 42 H 10.988241 12.176628 13.891984 11.657963 9.545096 43 H 9.585839 11.034317 13.026389 11.553265 9.242480 44 H 5.546339 6.652804 8.645531 8.045834 5.849832 45 H 4.817933 5.401840 7.141758 6.379216 4.346165 46 H 5.810469 6.836011 8.392493 6.285616 3.953923 47 H 5.427350 6.972974 8.846566 7.466395 5.083468 48 H 6.717035 8.086100 9.876458 7.999760 5.623569 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521893 0.000000 44 H 4.625731 6.213771 4.689117 0.000000 45 H 4.473077 7.183200 6.118075 1.769820 0.000000 46 H 3.387623 6.440857 6.184001 4.647821 4.310886 47 H 4.739930 6.824271 6.074690 4.784567 4.893269 48 H 3.332795 5.111109 4.706335 4.428248 4.766197 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115595923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717570137 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000010 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001096 -0.000001329 -0.000001636 2 9 -0.000000267 -0.000000680 -0.000000593 3 9 0.000002512 0.000001729 0.000001103 4 8 -0.000000392 0.000000194 0.000001761 5 7 -0.000001615 0.000000613 0.000000976 6 7 -0.000000157 0.000000538 0.000001632 7 7 -0.000001790 0.000000287 0.000002447 8 7 -0.000000230 -0.000000606 0.000000566 9 7 -0.000001552 0.000000222 0.000000772 10 6 -0.000001476 0.000001542 0.000001257 11 6 -0.000001095 0.000000973 0.000000059 12 6 -0.000000543 -0.000000696 -0.000000296 13 6 0.000000793 0.000000345 -0.000000871 14 6 0.000000492 -0.000000076 -0.000001742 15 6 0.000001944 -0.000000009 -0.000001166 16 6 0.000001103 -0.000001377 -0.000000657 17 6 -0.000000579 -0.000001807 -0.000001070 18 6 0.000000148 -0.000000912 -0.000001614 19 6 -0.000001887 0.000001774 -0.000000067 20 6 -0.000000439 -0.000000804 -0.000000354 21 6 -0.000000771 -0.000001157 -0.000001156 22 6 -0.000001236 -0.000001132 -0.000000483 23 6 -0.000000415 -0.000000565 -0.000000256 24 6 -0.000000952 0.000000433 0.000000920 25 6 -0.000000622 0.000000297 0.000000878 26 6 0.000000895 0.000000420 0.000000541 27 6 0.000001011 0.000001703 0.000000660 28 6 0.000001320 0.000001061 0.000000693 29 6 0.000002253 0.000000555 0.000000315 30 6 0.000001246 0.000000542 -0.000000261 31 6 0.000001191 -0.000000589 0.000000067 32 1 -0.000001533 0.000001588 0.000002634 33 1 -0.000001388 0.000000103 0.000000628 34 1 0.000000691 0.000000689 -0.000000631 35 1 0.000000573 -0.000000807 -0.000001393 36 1 -0.000001402 -0.000001926 -0.000001587 37 1 -0.000001545 -0.000001359 -0.000000708 38 1 -0.000001984 -0.000000901 0.000000000 39 1 0.000000307 0.000000587 0.000000753 40 1 0.000000495 0.000000274 0.000000184 41 1 0.000001587 0.000001046 0.000000659 42 1 0.000001946 0.000000908 0.000000261 43 1 0.000000729 0.000000094 -0.000000470 44 1 -0.000000915 -0.000000495 -0.000000223 45 1 -0.000000791 0.000000082 0.000000017 46 1 0.000001835 -0.000000106 -0.000000615 47 1 0.000001609 -0.000000997 -0.000001359 48 1 0.000001992 -0.000000270 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002634 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001811 RMS 0.000000284 Search for a local minimum. Step number 270 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 DE= 4.68D-11 DEPred=-6.42D-12 R=-7.30D+00 Trust test=-7.30D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00009 0.00188 0.00226 0.00334 0.00442 Eigenvalues --- 0.00520 0.00664 0.00799 0.00985 0.01137 Eigenvalues --- 0.01447 0.01504 0.01667 0.01730 0.01838 Eigenvalues --- 0.01931 0.01990 0.02065 0.02102 0.02112 Eigenvalues --- 0.02177 0.02188 0.02223 0.02244 0.02273 Eigenvalues --- 0.02340 0.02370 0.02498 0.02523 0.02875 Eigenvalues --- 0.02937 0.03174 0.03732 0.04117 0.04223 Eigenvalues --- 0.04581 0.04641 0.05007 0.05070 0.05344 Eigenvalues --- 0.05480 0.05542 0.05662 0.06398 0.06723 Eigenvalues --- 0.07206 0.08147 0.08386 0.09101 0.11078 Eigenvalues --- 0.11401 0.11606 0.12432 0.12732 0.13476 Eigenvalues --- 0.13996 0.14097 0.14483 0.14509 0.14811 Eigenvalues --- 0.15121 0.15436 0.15653 0.15789 0.16112 Eigenvalues --- 0.16937 0.17357 0.18282 0.19055 0.19412 Eigenvalues --- 0.19968 0.20557 0.20795 0.21253 0.21888 Eigenvalues --- 0.22123 0.22409 0.22625 0.23085 0.23350 Eigenvalues --- 0.24035 0.24179 0.24685 0.25723 0.26735 Eigenvalues --- 0.27206 0.28137 0.29008 0.29067 0.30425 Eigenvalues --- 0.31212 0.32007 0.33885 0.34211 0.35261 Eigenvalues --- 0.35544 0.36403 0.37039 0.37895 0.39812 Eigenvalues --- 0.40415 0.41088 0.41139 0.41970 0.42738 Eigenvalues --- 0.43371 0.43583 0.44313 0.44916 0.45638 Eigenvalues --- 0.46010 0.46764 0.47059 0.47280 0.48239 Eigenvalues --- 0.48447 0.48762 0.49076 0.49615 0.50816 Eigenvalues --- 0.51281 0.52287 0.53087 0.53492 0.54277 Eigenvalues --- 0.55007 0.56819 0.57580 0.58703 0.59040 Eigenvalues --- 0.61067 0.62646 0.63034 0.63679 0.66099 Eigenvalues --- 0.70008 0.73789 1.28714 Eigenvalue 1 is 9.25D-05 Eigenvector: D6 D5 D81 D7 D75 1 -0.26355 -0.23752 0.20798 -0.18909 0.17607 D53 D38 D78 D36 D82 1 0.16794 0.16627 -0.16464 0.15102 0.14926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-6.92667747D-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= 1.00000000D-04 Quartic linear search produced a step of -0.87037. Iteration 1 RMS(Cart)= 0.00026107 RMS(Int)= 0.00000001 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 3.27788 0.00000 0.00000 0.00005 0.00005 3.27793 R2 3.23835 0.00000 0.00000 0.00003 0.00004 3.23838 R3 2.56660 0.00000 0.00000 0.00002 0.00003 2.56662 R4 2.53121 0.00000 0.00000 0.00002 0.00002 2.53123 R5 2.64683 -0.00000 -0.00000 -0.00001 -0.00001 2.64682 R6 1.83137 -0.00000 -0.00000 -0.00000 -0.00001 1.83137 R7 2.54717 0.00000 0.00000 -0.00004 -0.00004 2.54713 R8 2.54392 0.00000 0.00000 0.00004 0.00004 2.54396 R9 2.71738 -0.00000 -0.00000 -0.00006 -0.00006 2.71732 R10 2.49112 -0.00000 -0.00000 -0.00008 -0.00008 2.49104 R11 2.56333 -0.00000 -0.00000 -0.00003 -0.00003 2.56329 R12 2.48332 -0.00000 -0.00000 0.00009 0.00009 2.48340 R13 2.45687 0.00000 -0.00000 0.00001 0.00001 2.45688 R14 2.60014 -0.00000 -0.00000 -0.00003 -0.00003 2.60010 R15 2.18950 -0.00000 -0.00000 0.00001 0.00001 2.18951 R16 2.03510 0.00000 0.00000 -0.00002 -0.00002 2.03508 R17 2.03633 0.00000 0.00000 0.00005 0.00005 2.03638 R18 2.92366 -0.00000 -0.00000 0.00002 0.00002 2.92368 R19 2.05484 0.00000 0.00000 0.00002 0.00002 2.05486 R20 2.05564 -0.00000 -0.00000 -0.00002 -0.00002 2.05562 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00000 2.95114 R22 2.86662 -0.00000 -0.00000 0.00008 0.00008 2.86670 R23 2.88938 -0.00000 -0.00000 0.00006 0.00006 2.88944 R24 2.83258 0.00000 0.00000 -0.00004 -0.00004 2.83254 R25 2.06074 0.00000 -0.00000 -0.00007 -0.00007 2.06067 R26 2.05591 0.00000 0.00000 0.00001 0.00001 2.05592 R27 2.05753 0.00000 0.00000 -0.00003 -0.00003 2.05749 R28 2.05704 -0.00000 -0.00000 -0.00002 -0.00002 2.05702 R29 2.58322 0.00000 0.00000 -0.00001 -0.00001 2.58321 R30 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R31 2.77040 -0.00000 -0.00000 0.00002 0.00001 2.77042 R32 2.69879 -0.00000 -0.00000 0.00004 0.00004 2.69883 R33 2.64111 -0.00000 -0.00000 0.00001 0.00001 2.64111 R34 2.64014 -0.00000 -0.00000 0.00004 0.00004 2.64017 R35 2.61006 -0.00000 -0.00000 -0.00003 -0.00003 2.61003 R36 2.04337 -0.00000 0.00000 -0.00001 -0.00001 2.04336 R37 2.64153 -0.00000 -0.00000 0.00005 0.00004 2.64158 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00003 0.00002 2.63948 R40 2.61239 -0.00000 -0.00000 0.00000 0.00000 2.61239 R41 2.04165 0.00000 0.00000 0.00001 0.00001 2.04166 R42 2.04076 -0.00000 0.00000 -0.00001 -0.00001 2.04075 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62574 -0.00000 -0.00000 0.00005 0.00005 2.62578 R45 2.61305 -0.00000 -0.00000 0.00001 0.00001 2.61306 R46 2.03738 0.00000 0.00000 0.00003 0.00003 2.03741 R47 2.61276 -0.00000 -0.00000 0.00001 0.00001 2.61277 R48 2.62203 0.00000 0.00000 -0.00003 -0.00003 2.62200 R49 2.04021 0.00000 0.00000 0.00002 0.00002 2.04023 R50 2.60774 0.00000 0.00000 -0.00001 -0.00001 2.60773 R51 2.04088 0.00000 0.00000 -0.00002 -0.00002 2.04087 A1 1.56068 -0.00000 -0.00000 -0.00002 -0.00002 1.56066 A2 1.86474 0.00000 0.00000 0.00009 0.00009 1.86483 A3 1.91596 0.00000 0.00000 -0.00006 -0.00006 1.91590 A4 2.11967 -0.00000 -0.00000 0.00001 0.00001 2.11968 A5 2.24492 -0.00000 -0.00000 0.00004 0.00004 2.24496 A6 1.78092 -0.00000 -0.00000 0.00008 0.00008 1.78100 A7 1.78368 0.00000 0.00000 -0.00002 -0.00002 1.78366 A8 1.95956 0.00000 0.00000 0.00005 0.00005 1.95961 A9 2.01601 -0.00000 0.00000 0.00001 0.00001 2.01602 A10 2.11951 -0.00000 -0.00000 0.00002 0.00002 2.11953 A11 2.14763 0.00000 0.00000 -0.00003 -0.00003 2.14760 A12 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00001 2.21825 A15 1.97405 0.00000 0.00000 0.00002 0.00003 1.97407 A16 1.88671 -0.00000 -0.00000 -0.00008 -0.00008 1.88663 A17 1.87851 -0.00000 -0.00000 0.00007 0.00006 1.87858 A18 1.92570 0.00000 0.00000 0.00002 0.00002 1.92572 A19 1.89643 0.00000 0.00000 0.00006 0.00006 1.89649 A20 1.90079 0.00000 0.00000 -0.00010 -0.00010 1.90070 A21 1.92038 -0.00000 0.00000 0.00002 0.00002 1.92040 A22 1.92719 -0.00000 -0.00000 0.00003 0.00003 1.92722 A23 1.86251 0.00000 0.00000 0.00005 0.00005 1.86256 A24 1.90328 0.00000 -0.00000 -0.00005 -0.00005 1.90322 A25 1.93791 0.00000 -0.00000 -0.00008 -0.00008 1.93783 A26 1.91249 -0.00000 0.00000 0.00004 0.00004 1.91253 A27 1.93822 -0.00000 0.00000 -0.00007 -0.00007 1.93815 A28 1.91927 0.00000 0.00000 -0.00002 -0.00002 1.91925 A29 1.87950 -0.00000 0.00000 -0.00005 -0.00005 1.87945 A30 1.91685 -0.00000 -0.00000 0.00003 0.00002 1.91687 A31 1.91403 0.00000 -0.00000 0.00008 0.00008 1.91411 A32 1.89513 0.00000 0.00000 0.00004 0.00004 1.89517 A33 1.91373 0.00000 -0.00000 -0.00000 -0.00000 1.91372 A34 1.93112 -0.00000 -0.00000 0.00001 0.00001 1.93113 A35 1.92708 -0.00000 0.00000 -0.00003 -0.00003 1.92705 A36 1.90100 0.00000 -0.00000 -0.00002 -0.00002 1.90098 A37 1.89441 0.00000 0.00000 0.00002 0.00002 1.89443 A38 1.89587 0.00000 0.00000 0.00002 0.00002 1.89589 A39 1.98504 -0.00000 -0.00000 -0.00003 -0.00003 1.98501 A40 2.14216 -0.00000 -0.00000 -0.00003 -0.00003 2.14214 A41 2.15597 0.00000 0.00000 0.00005 0.00006 2.15603 A42 1.92917 -0.00000 -0.00000 0.00002 0.00002 1.92919 A43 2.11098 -0.00000 -0.00000 -0.00007 -0.00007 2.11091 A44 2.24269 0.00000 0.00000 0.00005 0.00005 2.24274 A45 1.99028 0.00000 0.00000 -0.00002 -0.00002 1.99025 A46 2.08533 -0.00000 -0.00000 -0.00003 -0.00003 2.08529 A47 2.20752 0.00000 0.00000 0.00006 0.00006 2.20758 A48 2.11673 0.00000 0.00000 0.00002 0.00002 2.11675 A49 2.09139 -0.00000 -0.00000 -0.00002 -0.00002 2.09138 A50 2.07506 -0.00000 -0.00000 -0.00000 -0.00001 2.07506 A51 2.10858 -0.00000 -0.00000 0.00001 0.00001 2.10859 A52 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07947 -0.00000 -0.00000 -0.00001 -0.00001 2.07946 A54 2.09217 -0.00000 -0.00000 -0.00001 -0.00001 2.09216 A55 2.10305 0.00000 0.00000 0.00003 0.00003 2.10308 A56 2.08792 0.00000 0.00000 -0.00002 -0.00002 2.08790 A57 2.09470 -0.00000 -0.00000 -0.00002 -0.00002 2.09468 A58 2.09838 0.00000 0.00000 0.00000 0.00001 2.09839 A59 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A60 2.09331 -0.00000 -0.00000 -0.00002 -0.00002 2.09329 A61 2.08816 0.00000 0.00000 -0.00001 -0.00001 2.08815 A62 2.10171 0.00000 0.00000 0.00003 0.00003 2.10174 A63 2.10709 0.00000 0.00000 0.00001 0.00001 2.10711 A64 2.07833 0.00000 0.00000 0.00003 0.00004 2.07837 A65 2.09773 -0.00000 -0.00000 -0.00004 -0.00005 2.09769 A66 2.10060 0.00000 0.00000 -0.00003 -0.00003 2.10057 A67 2.13658 0.00000 0.00000 0.00005 0.00005 2.13663 A68 2.04600 -0.00000 -0.00000 -0.00002 -0.00002 2.04598 A69 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00001 0.00001 2.08741 A71 2.10555 -0.00000 -0.00000 -0.00001 -0.00001 2.10554 A72 2.07184 -0.00000 -0.00000 -0.00001 -0.00001 2.07184 A73 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 -0.00000 0.00001 0.00001 2.06504 A76 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A77 2.12333 0.00000 0.00000 -0.00006 -0.00006 2.12327 A78 2.07739 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 0.00000 0.00001 2.12433 A80 2.08146 0.00000 -0.00000 0.00000 -0.00000 2.08146 A81 2.07659 -0.00000 -0.00000 0.00001 0.00001 2.07660 A82 2.05562 -0.00000 -0.00000 -0.00002 -0.00002 2.05559 A83 2.15071 0.00000 0.00000 0.00001 0.00001 2.15073 A84 3.14441 0.00000 0.00001 0.00004 0.00005 3.14446 A85 3.14251 -0.00000 -0.00001 0.00016 0.00015 3.14266 D1 -0.00064 -0.00000 -0.00000 0.00007 0.00007 -0.00058 D2 3.13546 -0.00000 -0.00001 0.00004 0.00003 3.13550 D3 0.00628 0.00000 0.00000 -0.00002 -0.00002 0.00626 D4 -3.10944 0.00000 0.00000 -0.00005 -0.00004 -3.10948 D5 1.14842 -0.00000 -0.00001 0.00029 0.00028 1.14870 D6 -0.95340 0.00000 -0.00001 0.00032 0.00031 -0.95309 D7 -3.03069 0.00000 -0.00001 0.00023 0.00022 -3.03048 D8 0.00644 0.00000 0.00000 0.00003 0.00003 0.00647 D9 3.07641 0.00000 0.00000 0.00002 0.00002 3.07644 D10 -0.00873 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-0.00000 0.00008 0.00008 0.01041 D29 3.14081 -0.00000 -0.00000 0.00004 0.00003 3.14084 D30 1.20654 0.00000 0.00001 -0.00004 -0.00003 1.20651 D31 -2.96046 -0.00000 0.00001 -0.00002 -0.00001 -2.96047 D32 -0.85146 -0.00000 0.00001 -0.00006 -0.00005 -0.85151 D33 -2.96095 0.00000 0.00001 -0.00011 -0.00010 -2.96105 D34 -0.84475 -0.00000 0.00001 -0.00009 -0.00009 -0.84484 D35 1.26424 -0.00000 0.00001 -0.00013 -0.00012 1.26412 D36 -0.87820 0.00000 0.00001 -0.00018 -0.00017 -0.87837 D37 1.23799 0.00000 0.00001 -0.00016 -0.00015 1.23784 D38 -2.93620 0.00000 0.00001 -0.00020 -0.00019 -2.93639 D39 -0.96036 -0.00000 0.00000 -0.00006 -0.00006 -0.96041 D40 1.16495 -0.00000 -0.00000 -0.00009 -0.00009 1.16486 D41 -3.05618 -0.00000 0.00000 -0.00009 -0.00008 -3.05626 D42 -3.07240 0.00000 0.00000 -0.00007 -0.00007 -3.07246 D43 -0.94709 -0.00000 -0.00000 -0.00010 -0.00010 -0.94719 D44 1.11497 0.00000 0.00000 -0.00010 -0.00009 1.11487 D45 1.08631 0.00000 0.00000 0.00004 0.00004 1.08635 D46 -3.07157 -0.00000 0.00000 0.00001 0.00001 -3.07157 D47 -1.00951 0.00000 0.00000 0.00001 0.00002 -1.00950 D48 0.06411 -0.00000 -0.00000 -0.00002 -0.00003 0.06408 D49 -3.07966 -0.00000 -0.00001 -0.00012 -0.00012 -3.07979 D50 2.15691 -0.00000 -0.00000 -0.00002 -0.00002 2.15689 D51 -0.98686 -0.00000 -0.00000 -0.00011 -0.00012 -0.98697 D52 -2.02272 -0.00000 -0.00000 -0.00011 -0.00011 -2.02283 D53 1.11670 -0.00000 -0.00001 -0.00020 -0.00021 1.11649 D54 1.01118 0.00000 -0.00000 0.00005 0.00005 1.01123 D55 3.10837 0.00000 -0.00001 0.00004 0.00003 3.10841 D56 -1.07534 0.00000 -0.00001 0.00005 0.00005 -1.07529 D57 -1.11554 -0.00000 -0.00000 0.00011 0.00011 -1.11543 D58 0.98166 -0.00000 -0.00000 0.00010 0.00009 0.98175 D59 3.08113 -0.00000 -0.00000 0.00011 0.00011 3.08123 D60 3.08636 -0.00000 -0.00000 0.00000 -0.00000 3.08636 D61 -1.09963 -0.00000 -0.00000 -0.00001 -0.00002 -1.09965 D62 0.99984 -0.00000 -0.00000 -0.00000 -0.00000 0.99984 D63 2.30275 0.00000 0.00001 0.00013 0.00014 2.30289 D64 -0.84487 0.00000 0.00001 0.00010 0.00010 -0.84477 D65 -1.84245 0.00000 0.00001 0.00004 0.00005 -1.84240 D66 1.29312 -0.00000 0.00000 0.00001 0.00001 1.29313 D67 0.25038 0.00000 0.00001 0.00017 0.00018 0.25056 D68 -2.89724 -0.00000 0.00000 0.00014 0.00015 -2.89709 D69 -0.01062 -0.00000 0.00000 -0.00003 -0.00003 -0.01064 D70 -3.14018 0.00000 0.00000 0.00002 0.00002 -3.14016 D71 3.10263 -0.00000 0.00000 -0.00000 -0.00000 3.10262 D72 -0.02694 0.00000 0.00000 0.00004 0.00005 -0.02689 D73 2.88011 0.00000 0.00001 -0.00015 -0.00015 2.87996 D74 -0.26209 0.00000 0.00000 0.00006 0.00006 -0.26203 D75 -0.27410 0.00000 0.00000 -0.00020 -0.00020 -0.27430 D76 2.86688 0.00000 0.00000 0.00001 0.00001 2.86690 D77 3.13005 -0.00000 -0.00000 0.00015 0.00015 3.13020 D78 -0.03216 -0.00000 -0.00000 0.00020 0.00020 -0.03196 D79 -0.01094 -0.00000 0.00000 -0.00007 -0.00007 -0.01100 D80 3.11004 -0.00000 -0.00000 -0.00001 -0.00001 3.11002 D81 -3.13320 -0.00000 0.00000 -0.00025 -0.00025 -3.13345 D82 0.00074 0.00000 0.00000 -0.00018 -0.00018 0.00056 D83 0.00780 0.00000 -0.00000 -0.00004 -0.00004 0.00775 D84 -3.14145 0.00000 0.00000 0.00003 0.00003 -3.14142 D85 0.00616 0.00000 0.00000 0.00015 0.00015 0.00631 D86 3.13794 -0.00000 -0.00000 0.00011 0.00011 3.13805 D87 -3.11500 0.00000 0.00000 0.00009 0.00010 -3.11490 D88 0.01678 -0.00000 0.00000 0.00006 0.00006 0.01684 D89 3.14087 -0.00000 -0.00000 -0.00010 -0.00010 3.14077 D90 0.00188 -0.00000 -0.00000 -0.00012 -0.00013 0.00176 D91 0.00900 -0.00000 -0.00000 -0.00006 -0.00006 0.00894 D92 -3.12998 0.00000 0.00000 -0.00009 -0.00009 -3.13007 D93 3.13922 0.00000 0.00000 -0.00001 -0.00000 3.13922 D94 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00002 D95 -0.00498 0.00000 0.00000 0.00002 0.00002 -0.00496 D96 3.13901 0.00000 0.00000 0.00002 0.00002 3.13903 D97 0.00007 -0.00000 -0.00000 0.00007 0.00007 0.00014 D98 -3.13378 -0.00000 -0.00000 -0.00001 -0.00001 -3.13379 D99 3.13925 0.00000 0.00000 0.00006 0.00006 3.13932 D100 0.00540 -0.00000 -0.00000 -0.00001 -0.00001 0.00539 D101 3.13457 -0.00000 -0.00001 -0.00017 -0.00017 3.13440 D102 -0.01707 -0.00000 0.00000 0.00003 0.00003 -0.01704 D103 -0.00496 -0.00000 -0.00000 -0.00008 -0.00008 -0.00504 D104 3.12659 0.00000 0.00000 0.00012 0.00012 3.12671 D105 0.03258 -0.00000 0.00000 0.00001 0.00001 0.03259 D106 -3.13462 0.00000 0.00000 0.00005 0.00005 -3.13457 D107 -3.11112 -0.00000 -0.00000 -0.00008 -0.00009 -3.11121 D108 0.00486 -0.00000 -0.00000 -0.00004 -0.00004 0.00482 D109 -3.13947 0.00000 0.00000 0.00014 0.00014 -3.13933 D110 -0.00047 0.00000 0.00000 0.00013 0.00013 -0.00034 D111 0.01227 -0.00000 -0.00000 -0.00005 -0.00006 0.01221 D112 -3.13191 -0.00000 -0.00000 -0.00007 -0.00007 -3.13198 D113 -3.13798 0.00000 0.00000 -0.00007 -0.00007 -3.13805 D114 -0.00494 0.00000 0.00000 0.00002 0.00003 -0.00491 D115 0.00621 -0.00000 -0.00000 -0.00006 -0.00006 0.00615 D116 3.13925 0.00000 0.00000 0.00003 0.00004 3.13929 D117 -0.00627 -0.00000 -0.00000 -0.00006 -0.00006 -0.00633 D118 3.12993 0.00000 0.00000 0.00007 0.00007 3.13000 D119 -3.13916 -0.00000 -0.00001 -0.00015 -0.00016 -3.13932 D120 -0.00296 -0.00000 -0.00000 -0.00003 -0.00003 -0.00299 D121 3.11708 0.00000 0.00000 0.00016 0.00016 3.11724 D122 0.00082 0.00000 0.00000 0.00011 0.00011 0.00093 D123 -0.01925 0.00000 0.00000 0.00003 0.00003 -0.01922 D124 -3.13552 -0.00000 -0.00000 -0.00001 -0.00001 -3.13553 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001552 0.000006 NO RMS Displacement 0.000261 0.000004 NO Predicted change in Energy=-1.290472D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905190 8.064171 6.675599 2 9 0 -1.752195 11.004149 3.035716 3 9 0 2.296340 9.258680 -0.099991 4 8 0 1.182168 8.322921 4.443816 5 7 0 1.088880 11.261353 5.002333 6 7 0 2.345314 11.046759 5.440631 7 7 0 2.230485 12.965756 4.248186 8 7 0 -0.469370 7.321164 6.504769 9 7 0 3.561270 4.032687 12.060146 10 6 0 2.985917 12.095413 4.963551 11 6 0 1.043586 12.403189 4.290693 12 6 0 0.041149 10.303032 5.229423 13 6 0 0.060637 9.131333 4.219278 14 6 0 -1.251393 8.299406 4.378381 15 6 0 -1.236545 7.071046 3.467984 16 6 0 -1.416797 7.872480 5.805660 17 6 0 -2.172936 7.350844 8.050975 18 6 0 -0.872755 7.022419 7.785853 19 6 0 2.813469 4.543144 11.337182 20 6 0 0.073780 6.393592 8.712095 21 6 0 -0.174304 6.353383 10.086929 22 6 0 0.717710 5.746641 10.949365 23 6 0 1.888482 5.170443 10.448062 24 6 0 2.150281 5.213780 9.076747 25 6 0 1.249389 5.820053 8.221235 26 6 0 0.169099 9.642212 2.795024 27 6 0 1.207158 9.217057 1.973057 28 6 0 1.289350 9.684016 0.674115 29 6 0 0.369571 10.570397 0.144993 30 6 0 -0.666595 11.007109 0.957895 31 6 0 -0.744648 10.537931 2.253288 32 1 0 4.037292 12.241821 5.145010 33 1 0 0.134046 12.770067 3.844180 34 1 0 1.064176 7.914500 5.314711 35 1 0 -2.087843 8.945352 4.109670 36 1 0 -2.732798 7.191812 8.955985 37 1 0 -1.063985 6.817207 10.490096 38 1 0 0.522430 5.721372 12.011622 39 1 0 3.056869 4.769959 8.691541 40 1 0 1.444240 5.849530 7.159450 41 1 0 1.945737 8.532823 2.358719 42 1 0 0.472490 10.911516 -0.874159 43 1 0 -1.409107 11.707166 0.604409 44 1 0 -0.910980 10.826198 5.182991 45 1 0 0.173810 9.900971 6.231436 46 1 0 -0.370099 6.454971 3.698965 47 1 0 -2.138838 6.478123 3.608520 48 1 0 -1.178107 7.373063 2.423825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818881 0.000000 3 F 8.625044 5.410172 0.000000 4 O 4.664151 4.216897 4.771081 0.000000 5 N 5.382786 3.464887 5.612697 2.992495 0.000000 6 N 6.163503 4.751317 5.822209 3.125035 1.347881 7 N 7.502868 4.602144 5.714315 4.763734 2.185633 8 N 2.552344 5.219611 7.417949 2.824645 4.495614 9 N 9.330666 12.580720 13.295863 9.059509 10.400916 10 C 7.340788 5.230403 5.844829 4.213708 2.072658 11 C 6.333063 3.368779 5.543955 4.085492 1.346207 12 C 3.973014 2.918903 5.880409 2.416598 1.437946 13 C 3.996058 2.862624 4.865251 1.400635 2.491474 14 C 2.840350 3.060912 5.793310 2.434554 3.826136 15 C 3.749595 3.990244 5.476995 2.893028 5.031948 16 C 1.734605 4.194333 7.112359 2.968523 4.290479 17 C 1.713678 6.219042 9.489600 5.021280 5.935128 18 C 2.539430 6.260302 8.788092 4.133185 5.437329 19 C 8.175027 11.467529 12.381948 8.029094 9.393554 20 C 3.976483 7.537420 9.528975 4.813422 6.203858 21 C 4.692730 8.592960 10.877416 6.128933 7.178922 22 C 6.063121 9.816703 11.701058 7.012496 8.118929 23 C 6.751625 10.110862 11.319958 6.818208 8.209416 24 C 6.280767 9.233187 10.029709 5.662866 7.368892 25 C 4.968459 7.923002 9.064385 4.531860 6.324147 26 C 5.196184 2.367314 3.612944 2.342083 2.887875 27 C 6.352516 3.616727 2.342130 2.627691 3.656453 28 C 7.499058 4.070738 1.339470 4.009329 4.611036 29 C 7.723603 3.611968 2.343727 4.918470 4.958687 30 C 6.809136 2.344329 3.599321 4.772257 4.416311 31 C 5.508563 1.358199 4.052408 3.662964 3.382663 32 H 8.245818 6.284832 6.280133 4.899100 3.110436 33 H 6.276890 2.707395 5.706298 4.608170 2.128202 34 H 4.198844 4.761481 5.713497 0.969117 3.361490 35 H 2.833466 2.346205 6.086089 3.345451 4.031410 36 H 2.447630 7.109507 10.562901 6.079970 6.840888 37 H 4.415353 8.577406 11.375523 6.623434 7.382466 38 H 6.760949 10.660607 12.741682 8.029632 8.952228 39 H 7.103661 9.694358 9.900407 5.846469 7.721492 40 H 4.904722 7.334336 8.065226 3.682528 5.836717 41 H 6.510498 4.498942 2.587478 2.230410 3.894583 42 H 8.747282 4.499437 2.580238 5.956957 5.919078 43 H 7.236644 2.554055 4.496843 5.736625 5.077442 44 H 3.719347 2.313028 6.376042 3.345750 2.054613 45 H 3.612666 3.890903 6.708550 2.588940 2.049070 46 H 4.228068 4.800531 5.422430 2.540388 5.189286 47 H 3.536922 4.578483 6.415244 3.889741 5.936343 48 H 4.640908 3.726764 4.690095 3.248614 5.187170 6 7 8 9 10 6 N 0.000000 7 N 2.262225 0.000000 8 N 4.789039 6.651527 0.000000 9 N 9.720789 11.941417 7.610674 0.000000 10 C 1.318200 1.356437 6.091618 10.756405 0.000000 11 C 2.203805 1.314161 5.746141 11.694804 2.078489 12 C 2.430415 3.584148 3.283089 9.918027 3.457597 13 C 3.221849 4.405891 2.963290 9.986483 4.230481 14 C 4.648938 5.823680 2.467801 10.018789 5.718993 15 C 5.703276 6.883068 3.142161 10.299315 6.731283 16 C 4.935866 6.455219 1.300123 8.868131 6.158425 17 C 6.394394 8.085702 2.300820 7.743690 7.658779 18 C 5.661391 7.580794 1.375916 6.846069 6.970653 19 C 8.791217 11.024252 6.468899 1.158641 9.883809 20 C 6.124892 8.232327 2.455136 5.380139 7.419089 21 C 7.068546 9.143162 3.722303 4.820137 8.319069 22 C 7.815785 9.965436 4.862378 3.501043 9.015633 23 C 7.733961 9.966059 5.072931 2.586798 8.901653 24 C 6.876265 9.133158 4.233050 3.505216 8.060617 25 C 6.020903 8.234607 2.855473 4.824594 7.280672 26 C 3.702419 4.172163 4.422342 11.349717 4.319163 27 C 4.082558 4.502905 5.190527 11.583130 4.515747 28 C 5.068709 4.942625 6.532433 12.912817 5.205039 29 C 5.672237 5.102640 7.190833 13.960640 5.691172 30 C 5.400749 4.801603 6.662799 13.775971 5.529062 31 C 4.468325 4.327283 5.338394 12.531305 4.867072 32 H 2.092451 2.143111 6.809685 10.744095 1.076918 33 H 3.226166 2.143962 6.093717 12.473562 3.137087 34 H 3.386476 5.292726 2.029790 8.173422 4.614806 35 H 5.083330 5.901762 3.315711 10.920477 6.032829 36 H 7.280491 8.951871 3.338907 7.696179 8.525757 37 H 7.416841 9.360536 4.060834 5.622419 8.648923 38 H 8.652201 10.754976 5.819660 3.476860 9.816948 39 H 7.104432 9.359349 4.870830 3.485038 8.219807 40 H 5.547745 7.728798 2.501244 5.639109 6.797779 41 H 3.997215 4.827222 4.948797 10.815676 4.534222 42 H 6.588045 5.792139 8.259921 14.971810 6.465121 43 H 6.157991 5.301678 7.411771 14.657291 6.202345 44 H 3.273909 3.914125 3.771919 10.651201 4.104250 45 H 2.579464 4.190001 2.672787 8.937868 3.785638 46 H 5.611719 7.032425 2.938143 9.551570 6.684056 47 H 6.658580 7.847901 3.447622 10.483386 7.723547 48 H 5.917066 6.798898 4.142354 11.246265 6.788954 11 12 13 14 15 11 C 0.000000 12 C 2.509333 0.000000 13 C 3.417064 1.547143 0.000000 14 C 4.702728 2.531690 1.561679 0.000000 15 C 5.857269 3.896268 2.547922 1.529024 0.000000 16 C 5.373633 2.892272 2.506817 1.498915 2.477804 17 C 7.071911 4.645293 4.779215 3.903454 4.686034 18 C 6.696356 4.258283 4.247258 3.658541 4.333439 19 C 10.703542 8.841199 8.904725 8.891430 9.204193 20 C 7.523601 5.235818 5.261255 4.916227 5.447622 21 C 8.466390 6.264305 6.496271 6.126552 6.741945 22 C 9.420920 7.344125 7.561876 7.319277 7.845013 23 C 9.536228 7.549192 7.604434 7.516000 7.880328 24 C 8.707393 6.719437 6.580946 6.570169 6.810158 25 C 7.670019 5.523395 5.328543 5.212354 5.508016 26 C 3.259562 2.525738 1.516990 2.515540 3.006594 27 C 3.943302 3.625306 2.523364 3.559796 3.579366 28 C 4.531439 4.763614 3.792541 4.700437 4.584045 29 C 4.582603 5.102036 4.331990 5.070158 5.085995 30 C 3.997662 4.386636 3.831973 4.401519 4.702976 31 C 3.290591 3.087076 2.547963 3.127908 3.706311 32 H 3.117399 4.442430 5.132825 6.640824 7.573816 33 H 1.077606 2.830863 3.658753 4.710798 5.873576 34 H 4.604060 2.599798 1.920351 2.527198 3.068409 35 H 4.668538 2.762200 2.159298 1.090459 2.156268 36 H 7.948866 5.591220 5.831074 4.937184 5.689597 37 H 8.606837 6.406792 6.778135 6.291669 7.028817 38 H 10.224042 8.198870 8.518317 8.249792 8.826628 39 H 9.038084 7.189974 6.928212 7.044250 7.142404 40 H 7.165245 5.052461 4.618355 4.582868 4.722884 41 H 4.418839 3.873247 2.715418 3.788821 3.673443 42 H 5.406194 6.148985 5.411263 6.114251 6.043527 43 H 4.482057 5.046343 4.675718 5.087294 5.451922 44 H 2.665225 1.087386 2.178382 2.673565 4.141064 45 H 3.283914 1.087788 2.157298 2.833730 4.199315 46 H 6.142470 4.161610 2.760285 2.154119 1.087947 47 H 6.760147 4.691439 3.500035 2.167330 1.088779 48 H 5.807175 4.235881 2.801723 2.164203 1.088530 16 17 18 19 20 16 C 0.000000 17 C 2.425962 0.000000 18 C 2.222555 1.366976 0.000000 19 C 7.718638 6.598983 5.687442 0.000000 20 C 3.585568 2.530049 1.466041 4.221509 0.000000 21 C 4.709640 3.022345 2.496076 3.710376 1.397616 22 C 5.960958 4.396586 3.763642 2.447655 2.416313 23 C 6.306962 5.195700 4.259296 1.428160 2.793352 24 C 5.522023 4.930462 3.751844 2.449314 2.415943 25 C 4.141981 3.752948 2.477648 3.712946 1.397120 26 C 3.835484 6.193586 5.732115 10.293768 6.750877 27 C 4.835481 7.200617 6.552181 10.588321 7.393993 28 C 6.077635 8.476389 7.895290 11.935347 8.770041 29 C 6.520200 8.906987 8.515531 12.944710 9.535640 30 C 5.821471 8.120906 7.908303 12.713115 9.053193 31 C 4.491743 6.768361 6.556257 11.450537 7.717614 32 H 7.019593 8.422187 7.637065 9.955419 7.914247 33 H 5.498988 7.237905 7.041724 11.445814 8.022447 34 H 2.529432 4.275950 3.264054 7.120128 3.851787 35 H 2.116067 4.252480 4.323012 9.779531 5.689149 36 H 3.481339 1.076002 2.204011 6.591405 2.928057 37 H 4.814771 2.732005 2.718752 4.574229 2.152963 38 H 6.848491 5.060327 4.636420 2.663072 3.397064 39 H 6.161788 5.867039 4.619068 2.666478 3.396384 40 H 3.756409 4.016557 2.671426 4.586379 2.141231 41 H 4.860462 7.124768 6.299127 9.863230 6.960310 42 H 7.577937 9.966679 9.588043 13.969724 10.605040 43 H 6.462034 8.660965 8.591138 13.577399 9.806507 44 H 3.060721 4.679311 4.609239 9.551040 5.750854 45 H 2.612679 3.914216 3.434759 7.857655 4.297136 46 H 2.746465 4.795081 4.156599 8.493089 5.033117 47 H 2.700555 4.527495 4.398788 9.380923 5.563210 48 H 3.426834 5.714454 5.382149 10.168041 6.486056 21 22 23 24 25 21 C 0.000000 22 C 1.381166 0.000000 23 C 2.405171 1.397862 0.000000 24 C 2.779003 2.417209 1.396754 0.000000 25 C 2.406690 2.780426 2.406074 1.382416 0.000000 26 C 8.006634 9.053713 9.028952 7.937011 6.724559 27 C 8.714585 9.636258 9.416210 8.208418 7.112043 28 C 10.091405 11.018642 10.782455 9.556591 8.478846 29 C 10.813006 11.837411 11.731148 10.566007 9.410927 30 C 10.258595 11.376216 11.430588 10.364034 9.128672 31 C 8.899532 10.035772 10.143847 9.126160 7.864538 32 H 8.765490 9.321885 9.096380 8.271199 7.646873 33 H 8.957724 10.007639 10.219764 9.409699 8.288866 34 H 5.171555 6.047229 5.878828 4.756724 3.587324 35 H 6.790255 8.055080 8.380711 7.520518 6.148950 36 H 2.920255 4.238878 5.260081 5.269882 4.275440 37 H 1.081300 2.128727 3.380927 3.860058 3.390243 38 H 2.142270 1.080352 2.148101 3.394265 3.860730 39 H 3.859380 3.394605 2.147296 1.080399 2.142631 40 H 3.382852 3.860297 3.387252 2.139789 1.079918 41 H 8.304804 9.114278 8.760499 7.495985 6.497162 42 H 11.888666 12.904720 12.773317 11.588775 10.452405 43 H 10.959284 12.127214 12.267858 11.252280 9.987078 44 H 6.678127 7.855292 8.218609 7.485446 6.241763 45 H 5.250846 6.309765 6.564901 5.828549 4.665839 46 H 6.391772 7.365689 7.231979 6.067406 4.845286 47 H 6.770874 7.910939 8.044170 7.063754 5.761101 48 H 7.795545 8.883929 8.868138 7.746098 6.474144 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398951 1.382771 0.000000 29 C 2.815028 2.423819 1.382620 0.000000 30 C 2.436467 2.783126 2.378409 1.387504 0.000000 31 C 1.389505 2.373349 2.712951 2.384836 1.379950 32 H 5.219513 5.217292 5.838018 6.422305 6.417398 33 H 3.299308 4.156507 4.572500 4.310221 3.475585 34 H 3.183548 3.589395 4.971622 5.853397 5.616195 35 H 2.703274 3.936492 4.873817 4.939465 4.025477 36 H 7.237604 8.269593 9.538246 9.933435 9.099183 37 H 8.289468 9.135499 10.493344 11.097868 10.419983 38 H 10.022151 10.651829 12.034524 12.820035 12.310064 39 H 8.176000 8.266567 9.568239 10.672869 10.610160 40 H 5.921034 6.188306 7.535705 8.523152 8.337598 41 H 2.139521 1.078151 2.143357 3.396556 3.861176 42 H 3.894366 3.393754 2.138029 1.079641 2.159416 43 H 3.399053 3.862471 3.373376 2.160324 1.079980 44 H 2.875896 4.168875 5.145483 5.204485 4.236022 45 H 3.446144 4.435013 5.672329 6.126275 5.453445 46 H 3.356538 3.618787 4.725486 5.487673 5.321966 47 H 3.999976 4.623007 5.535427 5.919024 5.450232 48 H 2.664919 3.048443 3.806618 4.220348 3.951821 31 32 33 34 35 31 C 0.000000 32 H 5.842281 0.000000 33 H 2.878450 4.148075 0.000000 34 H 4.418886 5.252992 5.157920 0.000000 35 H 2.790454 7.032489 4.431221 3.528457 0.000000 36 H 7.750833 9.266080 8.091123 5.310195 5.194001 37 H 9.043825 9.166210 9.002223 5.702432 6.803464 38 H 10.955812 10.100538 10.795464 7.067667 8.924597 39 H 9.443100 8.328736 9.800078 5.026125 8.055775 40 H 7.130412 7.186326 7.784694 2.794926 5.600079 41 H 3.357044 5.088682 4.841803 3.146008 4.416534 42 H 3.376672 7.120949 5.082468 6.901762 5.937984 43 H 2.127772 7.110989 3.742619 6.533635 4.513884 44 H 2.948546 5.146924 2.581302 3.520878 2.464671 45 H 4.132185 4.646116 3.732598 2.362034 3.245023 46 H 4.347508 7.416453 6.336851 2.607299 3.053084 47 H 4.501384 8.586361 6.694035 3.903021 2.518129 48 H 3.198963 7.636101 5.732959 3.698407 2.478262 36 37 38 39 40 36 H 0.000000 37 H 2.297555 0.000000 38 H 4.700597 2.456137 0.000000 39 H 6.281364 4.940391 4.283866 0.000000 40 H 4.740982 4.280280 4.940620 2.472518 0.000000 41 H 8.198227 8.838612 10.154240 7.449724 5.522552 42 H 10.988258 12.176634 13.891848 11.657630 9.544993 43 H 9.585896 11.034383 13.026322 11.552985 9.242405 44 H 5.546465 6.652878 8.645468 8.045606 5.849845 45 H 4.817788 5.401659 7.141507 6.378983 4.346191 46 H 5.810469 6.836093 8.392559 6.285634 3.953903 47 H 5.427479 6.973262 8.846872 7.466612 5.083571 48 H 6.717070 8.086206 9.876525 7.999714 5.623522 41 42 43 44 45 41 H 0.000000 42 H 4.275528 0.000000 43 H 4.940550 2.521831 0.000000 44 H 4.625680 6.213721 4.689098 0.000000 45 H 4.473197 7.183307 6.118121 1.769761 0.000000 46 H 3.387746 6.440823 6.183960 4.647850 4.310935 47 H 4.739995 6.824106 6.074543 4.784595 4.893253 48 H 3.332820 5.110952 4.706176 4.428148 4.766120 46 47 48 46 H 0.000000 47 H 1.771201 0.000000 48 H 1.766847 1.768452 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394963 0.0704386 0.0655775 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3087116438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2689092352 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000326 -0.000073 0.000097 Rot= 1.000000 0.000003 0.000003 -0.000008 Ang= 0.00 deg. B after Tr= 0.000317 -0.000078 0.000103 Rot= 1.000000 0.000003 0.000002 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872176 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016503 -0.000003028 0.000003009 2 9 0.000012631 -0.000001699 -0.000000628 3 9 -0.000002334 0.000006054 0.000005622 4 8 0.000004141 0.000002763 -0.000019651 5 7 0.000026268 0.000038814 -0.000023806 6 7 0.000001619 -0.000054545 0.000036273 7 7 -0.000061604 -0.000018469 -0.000015500 8 7 0.000008282 0.000011427 -0.000022854 9 7 -0.000009833 0.000006098 -0.000013203 10 6 0.000010914 0.000031808 0.000001634 11 6 0.000012070 0.000021155 0.000006549 12 6 -0.000027559 0.000005546 -0.000002932 13 6 -0.000004167 0.000025493 0.000004971 14 6 0.000041243 -0.000025455 -0.000016840 15 6 0.000004273 0.000011654 0.000013472 16 6 -0.000016335 -0.000012157 0.000019813 17 6 -0.000015766 0.000003216 0.000002337 18 6 -0.000006365 -0.000016064 -0.000000066 19 6 -0.000006549 0.000003429 0.000006986 20 6 0.000019231 0.000009621 -0.000004280 21 6 -0.000014216 -0.000004239 -0.000014446 22 6 0.000030319 -0.000013468 -0.000001151 23 6 -0.000001879 -0.000006484 0.000003049 24 6 -0.000008307 -0.000000523 0.000018014 25 6 -0.000006740 0.000004415 0.000008430 26 6 -0.000008611 -0.000007206 0.000004747 27 6 0.000001508 -0.000010451 -0.000005498 28 6 0.000006423 0.000004524 -0.000002153 29 6 0.000010762 -0.000002460 -0.000012954 30 6 -0.000003310 -0.000008853 0.000007277 31 6 0.000002614 -0.000007515 0.000024954 32 1 0.000007094 -0.000002162 0.000001391 33 1 0.000014182 -0.000006676 0.000006056 34 1 -0.000007664 0.000009933 0.000006198 35 1 -0.000021857 0.000004670 -0.000008739 36 1 0.000004809 -0.000004249 -0.000001647 37 1 -0.000007048 0.000000812 -0.000000391 38 1 -0.000002044 0.000002717 0.000000399 39 1 -0.000003393 0.000002604 0.000000167 40 1 -0.000003255 0.000002771 -0.000004022 41 1 -0.000004860 0.000010462 -0.000000690 42 1 0.000008799 -0.000002366 0.000006323 43 1 -0.000003019 0.000004653 -0.000001886 44 1 -0.000000703 -0.000009904 -0.000006961 45 1 0.000010679 -0.000004825 0.000002385 46 1 -0.000001122 0.000005218 -0.000002691 47 1 -0.000008317 -0.000005755 -0.000000617 48 1 0.000002491 -0.000001301 -0.000006447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061604 RMS 0.000013747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050867 RMS 0.000008102 Search for a local minimum. Step number 271 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 DE= 3.60D-08 DEPred=-1.29D-10 R=-2.79D+02 Trust test=-2.79D+02 RLast= 1.20D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00180 0.00222 0.00299 0.00385 0.00500 Eigenvalues --- 0.00656 0.00730 0.00920 0.01092 0.01448 Eigenvalues --- 0.01501 0.01570 0.01724 0.01838 0.01914 Eigenvalues --- 0.01983 0.02021 0.02068 0.02112 0.02143 Eigenvalues --- 0.02177 0.02186 0.02238 0.02270 0.02323 Eigenvalues --- 0.02370 0.02424 0.02468 0.02517 0.02901 Eigenvalues --- 0.03151 0.03579 0.03755 0.04216 0.04532 Eigenvalues --- 0.04636 0.04712 0.05031 0.05110 0.05352 Eigenvalues --- 0.05469 0.05569 0.05634 0.06379 0.06896 Eigenvalues --- 0.07188 0.08200 0.08517 0.09029 0.11099 Eigenvalues --- 0.11471 0.11954 0.12695 0.13316 0.13495 Eigenvalues --- 0.14026 0.14278 0.14488 0.14538 0.14843 Eigenvalues --- 0.15143 0.15463 0.15654 0.15799 0.16802 Eigenvalues --- 0.17170 0.17582 0.18477 0.19176 0.19661 Eigenvalues --- 0.20392 0.20608 0.21219 0.21463 0.22017 Eigenvalues --- 0.22419 0.22458 0.22943 0.23274 0.23373 Eigenvalues --- 0.24010 0.24328 0.25039 0.25664 0.27038 Eigenvalues --- 0.27225 0.28903 0.29026 0.29538 0.30390 Eigenvalues --- 0.32141 0.33078 0.34248 0.34718 0.35297 Eigenvalues --- 0.35830 0.36671 0.37575 0.39355 0.40201 Eigenvalues --- 0.40775 0.40957 0.42108 0.42298 0.43219 Eigenvalues --- 0.43363 0.43863 0.44346 0.44933 0.45788 Eigenvalues --- 0.46379 0.47058 0.47441 0.48015 0.48349 Eigenvalues --- 0.48484 0.48872 0.49032 0.49654 0.50971 Eigenvalues --- 0.51420 0.52332 0.53199 0.53512 0.54295 Eigenvalues --- 0.55372 0.56904 0.57662 0.58863 0.59381 Eigenvalues --- 0.61093 0.62870 0.63184 0.63709 0.66748 Eigenvalues --- 0.70008 0.73800 1.29179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 271 270 269 268 267 266 265 264 263 262 RFO step: Lambda=-7.22996440D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00121 0.99879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026593 RMS(Int)= 0.00000001 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 3.27793 -0.00001 -0.00005 0.00000 -0.00005 3.27788 R2 3.23838 -0.00001 -0.00004 0.00000 -0.00003 3.23835 R3 2.56662 -0.00001 -0.00003 0.00000 -0.00002 2.56660 R4 2.53123 -0.00001 -0.00002 0.00000 -0.00002 2.53121 R5 2.64682 -0.00001 0.00001 -0.00000 0.00001 2.64683 R6 1.83137 0.00000 0.00001 -0.00000 0.00000 1.83137 R7 2.54713 0.00002 0.00004 0.00000 0.00004 2.54717 R8 2.54396 -0.00001 -0.00004 0.00000 -0.00004 2.54392 R9 2.71732 0.00002 0.00006 -0.00000 0.00006 2.71738 R10 2.49104 0.00003 0.00008 0.00000 0.00008 2.49112 R11 2.56329 0.00002 0.00003 -0.00000 0.00003 2.56333 R12 2.48340 -0.00005 -0.00009 -0.00000 -0.00009 2.48332 R13 2.45688 -0.00001 -0.00001 -0.00000 -0.00001 2.45687 R14 2.60010 0.00001 0.00003 -0.00000 0.00003 2.60013 R15 2.18951 -0.00002 -0.00001 -0.00000 -0.00001 2.18950 R16 2.03508 0.00001 0.00002 0.00000 0.00002 2.03510 R17 2.03638 -0.00002 -0.00005 0.00000 -0.00005 2.03633 R18 2.92368 -0.00001 -0.00002 -0.00000 -0.00002 2.92365 R19 2.05486 -0.00000 -0.00002 0.00000 -0.00002 2.05484 R20 2.05562 0.00001 0.00002 -0.00000 0.00002 2.05564 R21 2.95114 0.00001 0.00000 -0.00000 0.00000 2.95115 R22 2.86670 -0.00003 -0.00008 -0.00000 -0.00008 2.86661 R23 2.88944 -0.00001 -0.00006 -0.00000 -0.00006 2.88938 R24 2.83254 0.00001 0.00004 0.00000 0.00004 2.83258 R25 2.06067 0.00002 0.00007 -0.00000 0.00007 2.06074 R26 2.05592 -0.00001 -0.00001 0.00000 -0.00001 2.05591 R27 2.05749 0.00001 0.00003 0.00000 0.00003 2.05753 R28 2.05702 0.00001 0.00002 -0.00000 0.00002 2.05704 R29 2.58321 0.00000 0.00001 0.00000 0.00001 2.58322 R30 2.03335 -0.00000 -0.00001 0.00000 -0.00001 2.03334 R31 2.77042 -0.00001 -0.00001 -0.00000 -0.00002 2.77040 R32 2.69883 -0.00002 -0.00004 -0.00000 -0.00004 2.69879 R33 2.64111 -0.00001 -0.00001 -0.00000 -0.00001 2.64111 R34 2.64017 -0.00002 -0.00004 -0.00000 -0.00004 2.64014 R35 2.61003 0.00001 0.00003 -0.00000 0.00003 2.61006 R36 2.04336 0.00001 0.00001 0.00000 0.00001 2.04337 R37 2.64158 -0.00002 -0.00004 -0.00000 -0.00005 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63948 -0.00001 -0.00002 -0.00000 -0.00003 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04166 -0.00000 -0.00001 0.00000 -0.00001 2.04165 R42 2.04075 0.00000 0.00001 -0.00000 0.00001 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 0.00000 2.62798 R44 2.62578 -0.00003 -0.00005 -0.00000 -0.00005 2.62573 R45 2.61306 -0.00001 -0.00001 -0.00000 -0.00001 2.61305 R46 2.03741 -0.00001 -0.00003 0.00000 -0.00003 2.03738 R47 2.61277 -0.00001 -0.00001 -0.00000 -0.00001 2.61276 R48 2.62200 0.00002 0.00003 0.00000 0.00003 2.62203 R49 2.04023 -0.00001 -0.00002 0.00000 -0.00002 2.04021 R50 2.60773 0.00000 0.00001 0.00000 0.00001 2.60774 R51 2.04087 0.00001 0.00002 0.00000 0.00002 2.04088 A1 1.56066 0.00000 0.00002 -0.00000 0.00002 1.56068 A2 1.86483 -0.00002 -0.00009 0.00000 -0.00009 1.86474 A3 1.91590 0.00002 0.00006 0.00000 0.00006 1.91596 A4 2.11968 -0.00000 -0.00001 0.00000 -0.00001 2.11967 A5 2.24496 -0.00002 -0.00004 -0.00000 -0.00004 2.24492 A6 1.78100 -0.00004 -0.00008 -0.00000 -0.00008 1.78092 A7 1.78366 0.00001 0.00002 0.00000 0.00002 1.78368 A8 1.95961 -0.00001 -0.00005 0.00000 -0.00005 1.95957 A9 2.01602 -0.00000 -0.00001 -0.00000 -0.00001 2.01601 A10 2.11953 -0.00000 -0.00002 -0.00000 -0.00002 2.11951 A11 2.14760 0.00000 0.00003 0.00000 0.00003 2.14763 A12 1.92816 0.00000 0.00000 -0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 0.00000 2.13674 A14 2.21825 -0.00000 -0.00001 0.00000 -0.00000 2.21824 A15 1.97407 -0.00000 -0.00003 0.00000 -0.00002 1.97405 A16 1.88663 0.00001 0.00008 -0.00000 0.00008 1.88671 A17 1.87858 -0.00000 -0.00006 -0.00000 -0.00007 1.87851 A18 1.92572 -0.00001 -0.00002 -0.00000 -0.00002 1.92570 A19 1.89649 -0.00000 -0.00006 0.00000 -0.00006 1.89643 A20 1.90070 0.00001 0.00010 -0.00000 0.00010 1.90079 A21 1.92040 -0.00000 -0.00002 0.00000 -0.00002 1.92039 A22 1.92722 0.00000 -0.00003 -0.00000 -0.00003 1.92719 A23 1.86256 -0.00000 -0.00005 0.00000 -0.00004 1.86251 A24 1.90322 0.00001 0.00005 -0.00000 0.00005 1.90328 A25 1.93783 0.00000 0.00008 -0.00000 0.00008 1.93791 A26 1.91253 -0.00000 -0.00004 0.00000 -0.00004 1.91249 A27 1.93815 0.00001 0.00007 0.00000 0.00007 1.93822 A28 1.91925 0.00000 0.00002 0.00000 0.00002 1.91928 A29 1.87945 -0.00000 0.00005 0.00000 0.00005 1.87950 A30 1.91687 -0.00001 -0.00002 -0.00000 -0.00003 1.91685 A31 1.91411 -0.00000 -0.00008 -0.00000 -0.00008 1.91403 A32 1.89517 0.00000 -0.00004 0.00000 -0.00004 1.89514 A33 1.91372 -0.00000 0.00000 -0.00000 0.00000 1.91373 A34 1.93113 -0.00000 -0.00001 -0.00000 -0.00001 1.93112 A35 1.92705 0.00000 0.00003 -0.00000 0.00003 1.92708 A36 1.90098 0.00000 0.00002 -0.00000 0.00002 1.90099 A37 1.89443 -0.00000 -0.00002 0.00000 -0.00002 1.89441 A38 1.89589 -0.00000 -0.00002 0.00000 -0.00002 1.89587 A39 1.98501 0.00001 0.00003 -0.00000 0.00003 1.98504 A40 2.14214 0.00000 0.00003 -0.00000 0.00002 2.14216 A41 2.15603 -0.00001 -0.00006 0.00000 -0.00005 2.15597 A42 1.92919 -0.00001 -0.00002 -0.00000 -0.00002 1.92917 A43 2.11091 0.00001 0.00007 -0.00000 0.00007 2.11098 A44 2.24274 -0.00000 -0.00005 0.00000 -0.00004 2.24270 A45 1.99025 0.00001 0.00002 0.00000 0.00002 1.99028 A46 2.08529 0.00001 0.00003 -0.00000 0.00003 2.08533 A47 2.20758 -0.00002 -0.00006 0.00000 -0.00006 2.20752 A48 2.11675 -0.00001 -0.00002 0.00000 -0.00002 2.11673 A49 2.09138 0.00001 0.00002 -0.00000 0.00002 2.09139 A50 2.07506 0.00000 0.00001 -0.00000 0.00000 2.07506 A51 2.10859 -0.00000 -0.00001 0.00000 -0.00001 2.10858 A52 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A53 2.07946 0.00000 0.00001 -0.00000 0.00001 2.07946 A54 2.09216 -0.00000 0.00001 -0.00000 0.00001 2.09217 A55 2.10308 -0.00000 -0.00003 0.00000 -0.00003 2.10305 A56 2.08790 0.00000 0.00002 -0.00000 0.00002 2.08792 A57 2.09468 -0.00000 0.00002 -0.00000 0.00002 2.09470 A58 2.09839 0.00000 -0.00001 0.00000 -0.00000 2.09839 A59 2.09011 -0.00000 -0.00001 0.00000 -0.00001 2.09010 A60 2.09329 0.00001 0.00002 -0.00000 0.00002 2.09331 A61 2.08815 -0.00000 0.00001 -0.00000 0.00001 2.08816 A62 2.10174 -0.00001 -0.00003 0.00000 -0.00003 2.10172 A63 2.10711 -0.00000 -0.00001 0.00000 -0.00001 2.10710 A64 2.07837 -0.00000 -0.00003 0.00000 -0.00003 2.07833 A65 2.09769 0.00001 0.00005 -0.00000 0.00004 2.09773 A66 2.10057 0.00000 0.00003 0.00000 0.00003 2.10060 A67 2.13663 -0.00001 -0.00005 0.00000 -0.00005 2.13658 A68 2.04598 0.00001 0.00002 -0.00000 0.00002 2.04600 A69 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A70 2.08741 -0.00000 -0.00001 0.00000 -0.00001 2.08740 A71 2.10554 0.00000 0.00001 -0.00000 0.00001 2.10555 A72 2.07184 0.00000 0.00001 -0.00000 0.00001 2.07184 A73 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A74 2.13702 -0.00000 -0.00000 0.00000 -0.00000 2.13702 A75 2.06504 -0.00000 -0.00001 -0.00000 -0.00001 2.06503 A76 2.09485 -0.00001 -0.00005 0.00000 -0.00005 2.09480 A77 2.12327 0.00001 0.00006 0.00000 0.00006 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 0.00000 2.07739 A79 2.12433 -0.00000 -0.00001 0.00000 -0.00001 2.12432 A80 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A81 2.07660 -0.00000 -0.00001 -0.00000 -0.00001 2.07659 A82 2.05559 0.00001 0.00002 -0.00000 0.00002 2.05562 A83 2.15073 -0.00000 -0.00001 0.00000 -0.00001 2.15071 A84 3.14446 -0.00000 -0.00005 0.00001 -0.00004 3.14442 A85 3.14266 -0.00001 -0.00015 -0.00000 -0.00016 3.14250 D1 -0.00058 -0.00000 -0.00007 -0.00000 -0.00007 -0.00065 D2 3.13550 -0.00000 -0.00003 -0.00002 -0.00005 3.13545 D3 0.00626 0.00000 0.00002 0.00000 0.00002 0.00628 D4 -3.10948 0.00000 0.00004 -0.00000 0.00004 -3.10944 D5 1.14870 -0.00000 -0.00028 -0.00001 -0.00029 1.14841 D6 -0.95309 -0.00001 -0.00031 -0.00001 -0.00032 -0.95341 D7 -3.03048 -0.00000 -0.00022 -0.00001 -0.00023 -3.03071 D8 0.00647 -0.00000 -0.00003 0.00000 -0.00003 0.00644 D9 3.07644 -0.00000 -0.00002 -0.00000 -0.00002 3.07641 D10 -0.00881 0.00000 0.00008 -0.00000 0.00007 -0.00874 D11 -3.14108 -0.00000 -0.00002 0.00000 -0.00002 -3.14110 D12 -3.07218 0.00000 0.00007 -0.00000 0.00007 -3.07211 D13 0.07874 -0.00000 -0.00003 0.00000 -0.00003 0.07871 D14 -1.41113 -0.00000 -0.00001 0.00002 0.00001 -1.41112 D15 2.73449 0.00000 -0.00002 0.00002 -0.00000 2.73449 D16 0.68402 -0.00000 -0.00014 0.00002 -0.00012 0.68390 D17 1.64415 -0.00000 0.00001 0.00001 0.00002 1.64417 D18 -0.49341 0.00000 -0.00001 0.00001 0.00001 -0.49341 D19 -2.54388 -0.00000 -0.00013 0.00002 -0.00011 -2.54399 D20 -0.00232 -0.00000 -0.00003 0.00000 -0.00003 -0.00234 D21 3.13076 0.00001 0.00012 -0.00000 0.00012 3.13088 D22 -0.00272 0.00001 0.00007 -0.00000 0.00007 -0.00265 D23 -3.13564 -0.00000 -0.00008 0.00000 -0.00008 -3.13572 D24 0.00676 -0.00001 -0.00009 0.00000 -0.00008 0.00668 D25 3.13848 0.00000 0.00002 -0.00000 0.00002 3.13850 D26 -0.00531 0.00000 0.00009 0.00000 0.00010 -0.00521 D27 -3.14133 0.00000 0.00006 0.00002 0.00008 -3.14125 D28 0.01041 -0.00000 -0.00008 -0.00000 -0.00008 0.01033 D29 3.14084 -0.00000 -0.00003 -0.00000 -0.00004 3.14081 D30 1.20651 -0.00000 0.00003 0.00002 0.00005 1.20656 D31 -2.96047 -0.00000 0.00001 0.00002 0.00003 -2.96044 D32 -0.85151 -0.00000 0.00005 0.00002 0.00007 -0.85144 D33 -2.96105 -0.00000 0.00010 0.00002 0.00012 -2.96093 D34 -0.84484 0.00000 0.00009 0.00001 0.00010 -0.84474 D35 1.26412 0.00000 0.00012 0.00001 0.00014 1.26426 D36 -0.87837 0.00000 0.00017 0.00002 0.00019 -0.87818 D37 1.23784 0.00000 0.00015 0.00001 0.00017 1.23801 D38 -2.93639 0.00000 0.00019 0.00001 0.00020 -2.93618 D39 -0.96041 0.00000 0.00006 0.00000 0.00006 -0.96035 D40 1.16486 0.00000 0.00009 -0.00000 0.00009 1.16495 D41 -3.05626 0.00000 0.00008 0.00000 0.00009 -3.05618 D42 -3.07246 -0.00000 0.00007 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-0.00000 3.08635 D61 -1.09965 0.00000 0.00002 -0.00001 0.00001 -1.09964 D62 0.99984 0.00000 0.00000 -0.00001 -0.00000 0.99984 D63 2.30289 -0.00000 -0.00014 0.00003 -0.00011 2.30278 D64 -0.84477 -0.00000 -0.00010 0.00002 -0.00008 -0.84485 D65 -1.84240 0.00000 -0.00005 0.00003 -0.00002 -1.84242 D66 1.29313 0.00000 -0.00001 0.00002 0.00001 1.29313 D67 0.25056 -0.00001 -0.00018 0.00003 -0.00015 0.25041 D68 -2.89709 -0.00001 -0.00014 0.00002 -0.00013 -2.89722 D69 -0.01064 0.00000 0.00003 -0.00000 0.00002 -0.01062 D70 -3.14016 -0.00000 -0.00002 0.00000 -0.00002 -3.14018 D71 3.10262 0.00000 0.00000 0.00000 0.00000 3.10263 D72 -0.02689 -0.00000 -0.00005 0.00000 -0.00004 -0.02693 D73 2.87996 0.00000 0.00015 0.00001 0.00016 2.88013 D74 -0.26203 -0.00000 -0.00006 0.00001 -0.00005 -0.26207 D75 -0.27430 0.00000 0.00020 0.00001 0.00021 -0.27409 D76 2.86690 -0.00000 -0.00001 0.00001 -0.00000 2.86689 D77 3.13020 -0.00000 -0.00015 0.00000 -0.00015 3.13005 D78 -0.03196 -0.00000 -0.00020 -0.00000 -0.00020 -0.03216 D79 -0.01100 0.00000 0.00007 0.00000 0.00007 -0.01094 D80 3.11002 0.00000 0.00001 -0.00000 0.00001 3.11004 D81 -3.13345 0.00001 0.00025 -0.00000 0.00025 -3.13320 D82 0.00056 0.00000 0.00018 0.00000 0.00018 0.00074 D83 0.00775 0.00000 0.00004 -0.00000 0.00004 0.00780 D84 -3.14142 -0.00000 -0.00003 -0.00000 -0.00003 -3.14145 D85 0.00631 -0.00000 -0.00015 0.00000 -0.00015 0.00616 D86 3.13805 -0.00000 -0.00011 -0.00000 -0.00011 3.13793 D87 -3.11490 -0.00000 -0.00010 0.00000 -0.00010 -3.11500 D88 0.01684 -0.00000 -0.00006 -0.00000 -0.00006 0.01678 D89 3.14077 0.00000 0.00010 -0.00001 0.00010 3.14087 D90 0.00176 0.00000 0.00013 -0.00000 0.00012 0.00188 D91 0.00894 0.00000 0.00006 -0.00000 0.00006 0.00900 D92 -3.13007 0.00000 0.00009 0.00000 0.00009 -3.12998 D93 3.13922 0.00000 0.00000 0.00001 0.00001 3.13923 D94 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 D95 -0.00496 -0.00000 -0.00002 0.00000 -0.00002 -0.00497 D96 3.13903 -0.00000 -0.00002 0.00000 -0.00002 3.13901 D97 0.00014 -0.00000 -0.00007 -0.00000 -0.00007 0.00007 D98 -3.13379 0.00000 0.00001 -0.00000 0.00001 -3.13378 D99 3.13932 -0.00000 -0.00006 0.00000 -0.00006 3.13925 D100 0.00539 0.00000 0.00001 -0.00000 0.00001 0.00540 D101 3.13440 0.00000 0.00017 -0.00000 0.00017 3.13457 D102 -0.01704 -0.00000 -0.00003 0.00000 -0.00002 -0.01706 D103 -0.00504 0.00000 0.00008 -0.00000 0.00008 -0.00496 D104 3.12671 -0.00000 -0.00012 0.00000 -0.00012 3.12660 D105 0.03259 0.00000 -0.00001 -0.00000 -0.00001 0.03258 D106 -3.13457 -0.00000 -0.00005 0.00000 -0.00005 -3.13462 D107 -3.11121 0.00000 0.00009 -0.00000 0.00009 -3.11112 D108 0.00482 0.00000 0.00004 0.00000 0.00004 0.00486 D109 -3.13933 -0.00000 -0.00014 0.00000 -0.00014 -3.13947 D110 -0.00034 -0.00000 -0.00013 0.00000 -0.00013 -0.00047 D111 0.01221 0.00000 0.00006 -0.00000 0.00005 0.01227 D112 -3.13198 0.00000 0.00007 -0.00000 0.00007 -3.13192 D113 -3.13805 0.00000 0.00007 0.00000 0.00007 -3.13798 D114 -0.00491 -0.00000 -0.00003 0.00000 -0.00002 -0.00493 D115 0.00615 0.00000 0.00006 -0.00000 0.00006 0.00621 D116 3.13929 -0.00000 -0.00004 0.00000 -0.00003 3.13925 D117 -0.00633 0.00000 0.00006 -0.00000 0.00006 -0.00627 D118 3.13000 -0.00000 -0.00007 0.00000 -0.00007 3.12993 D119 -3.13932 0.00000 0.00016 -0.00001 0.00015 -3.13917 D120 -0.00299 -0.00000 0.00003 -0.00000 0.00003 -0.00296 D121 3.11724 -0.00001 -0.00016 0.00000 -0.00016 3.11709 D122 0.00093 -0.00000 -0.00011 0.00000 -0.00011 0.00082 D123 -0.01922 -0.00000 -0.00003 0.00000 -0.00003 -0.01925 D124 -3.13553 0.00000 0.00001 -0.00000 0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001526 0.000006 NO RMS Displacement 0.000266 0.000004 NO Predicted change in Energy=-3.614986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905005 8.064239 6.675673 2 9 0 -1.752082 11.004206 3.035859 3 9 0 2.296309 9.258787 -0.100036 4 8 0 1.182296 8.323100 4.443763 5 7 0 1.088879 11.261545 5.002157 6 7 0 2.345392 11.047019 5.440334 7 7 0 2.230186 12.965966 4.247755 8 7 0 -0.469176 7.321274 6.504813 9 7 0 3.560777 4.031880 12.060189 10 6 0 2.985830 12.095754 4.963088 11 6 0 1.043373 12.403342 4.290510 12 6 0 0.041213 10.303142 5.229384 13 6 0 0.060702 9.131442 4.219258 14 6 0 -1.251243 8.299387 4.378404 15 6 0 -1.236373 7.070980 3.468121 16 6 0 -1.416650 7.872525 5.805724 17 6 0 -2.172772 7.350910 8.051037 18 6 0 -0.872589 7.022493 7.785896 19 6 0 2.813052 4.542587 11.337334 20 6 0 0.073904 6.393683 8.712181 21 6 0 -0.174370 6.353303 10.086972 22 6 0 0.717532 5.746422 10.949452 23 6 0 1.888254 5.170120 10.448218 24 6 0 2.150208 5.213612 9.076951 25 6 0 1.249513 5.820123 8.221403 26 6 0 0.169079 9.642183 2.794994 27 6 0 1.207089 9.216998 1.972978 28 6 0 1.289284 9.684019 0.674067 29 6 0 0.369476 10.570378 0.144973 30 6 0 -0.666694 11.007051 0.957914 31 6 0 -0.744666 10.537908 2.253331 32 1 0 4.037250 12.242211 5.144308 33 1 0 0.133763 12.770100 3.844104 34 1 0 1.064420 7.914939 5.314797 35 1 0 -2.087820 8.945211 4.109639 36 1 0 -2.732586 7.191830 8.956063 37 1 0 -1.064078 6.817139 10.490088 38 1 0 0.522140 5.721119 12.011688 39 1 0 3.056772 4.769726 8.691778 40 1 0 1.444464 5.849729 7.159634 41 1 0 1.945711 8.532838 2.358648 42 1 0 0.472460 10.911541 -0.874149 43 1 0 -1.409204 11.707144 0.604468 44 1 0 -0.910987 10.826164 5.183067 45 1 0 0.174145 9.901051 6.231360 46 1 0 -0.369862 6.454999 3.699069 47 1 0 -2.138629 6.478002 3.608783 48 1 0 -1.178049 7.372888 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818806 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664168 4.216764 4.771021 0.000000 5 N 5.382800 3.464622 5.612601 2.992489 0.000000 6 N 6.163579 4.751065 5.822017 3.125009 1.347904 7 N 7.502793 4.601701 5.714091 4.763685 2.185579 8 N 2.552343 5.219529 7.417944 2.824702 4.495692 9 N 9.330555 12.580871 13.296258 9.059894 10.401642 10 C 7.340845 5.230057 5.844574 4.213710 2.072645 11 C 6.332970 3.368427 5.543912 4.085481 1.346184 12 C 3.972989 2.918724 5.880378 2.416575 1.437975 13 C 3.996038 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793271 2.434532 3.826175 15 C 3.749572 3.990372 5.477050 2.893033 5.031987 16 C 1.734580 4.194293 7.112368 2.968581 4.290553 17 C 1.713660 6.218969 9.489608 5.021361 5.935243 18 C 2.539399 6.260224 8.788108 4.133278 5.437474 19 C 8.174918 11.467670 12.382366 8.029506 9.394235 20 C 3.976433 7.537359 9.529064 4.813582 6.204074 21 C 4.692614 8.592920 10.877555 6.129148 7.179275 22 C 6.063022 9.816733 11.701300 7.012793 8.119409 23 C 6.751545 10.110968 11.320307 6.818588 8.209997 24 C 6.280715 9.233290 10.030048 5.663232 7.369387 25 C 4.968436 7.923014 9.064575 4.532105 6.324430 26 C 5.196111 2.367273 3.612935 2.342013 2.887894 27 C 6.352441 3.616700 2.342121 2.627631 3.656510 28 C 7.499002 4.070732 1.339461 4.009259 4.610977 29 C 7.723536 3.611985 2.343712 4.918387 4.958577 30 C 6.809034 2.344340 3.599315 4.772158 4.416186 31 C 5.508468 1.358186 4.052408 3.662861 3.382540 32 H 8.245935 6.284471 6.279716 4.899077 3.110435 33 H 6.276705 2.707038 5.706327 4.608126 2.128161 34 H 4.198882 4.761283 5.713483 0.969119 3.361267 35 H 2.833449 2.346313 6.086072 3.345492 4.031551 36 H 2.447652 7.109460 10.562907 6.080043 6.841020 37 H 4.415205 8.577320 11.375612 6.623606 7.382775 38 H 6.760813 10.660610 12.741924 8.029919 8.952712 39 H 7.103611 9.694495 9.900805 5.846858 7.722022 40 H 4.904708 7.334307 8.065365 3.682696 5.836857 41 H 6.510433 4.498883 2.587478 2.230358 3.894630 42 H 8.747240 4.499481 2.580169 5.956852 5.918905 43 H 7.236554 2.554084 4.496844 5.736533 5.077267 44 H 3.719169 2.312929 6.376095 3.345704 2.054689 45 H 3.612819 3.890826 6.708401 2.588784 2.049054 46 H 4.228094 4.800590 5.422443 2.540387 5.189301 47 H 3.536848 4.578667 6.415355 3.889746 5.936378 48 H 4.640883 3.726991 4.690213 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789164 6.651573 0.000000 9 N 9.721719 11.942466 7.610705 0.000000 10 C 1.318245 1.356455 6.091769 10.757577 0.000000 11 C 2.203851 1.314115 5.746160 11.695580 2.078488 12 C 2.430451 3.584108 3.283101 9.918465 3.457621 13 C 3.221842 4.405797 2.963316 9.986804 4.230461 14 C 4.648974 5.823605 2.467782 10.018830 5.719007 15 C 5.703293 6.883002 3.142091 10.299146 6.731291 16 C 4.935978 6.455216 1.300119 8.868126 6.158533 17 C 6.394592 8.085781 2.300854 7.743567 7.658992 18 C 5.661614 7.580932 1.375931 6.846026 6.970913 19 C 8.792096 11.025207 6.468955 1.158634 9.884897 20 C 6.125208 8.232591 2.455165 5.380107 7.419476 21 C 7.069046 9.143613 3.722330 4.820157 8.319663 22 C 7.816434 9.966076 4.862433 3.501061 9.016415 23 C 7.734715 9.966839 5.073006 2.586768 8.902569 24 C 6.876897 9.133812 4.233120 3.505125 8.061390 25 C 6.021273 8.234966 2.855526 4.824524 7.281137 26 C 3.702394 4.172075 4.422301 11.350019 4.319112 27 C 4.082556 4.502900 5.190487 11.583484 4.515741 28 C 5.068573 4.942441 6.532407 12.913176 5.204847 29 C 5.672062 5.102344 7.190798 13.960971 5.690898 30 C 5.400587 4.801283 6.662736 13.776248 5.528799 31 C 4.468180 4.327001 5.338326 12.531548 4.866854 32 H 2.092486 2.143154 6.809881 10.745509 1.076927 33 H 3.226183 2.143895 6.093654 12.474172 3.137062 34 H 3.386233 5.292491 2.029900 8.173754 4.614621 35 H 5.083474 5.901755 3.315725 10.920563 6.032928 36 H 7.280707 8.951978 3.338923 7.695927 8.525996 37 H 7.417303 9.360928 4.060847 5.622469 8.649466 38 H 8.652870 10.755644 5.819698 3.476952 9.817765 39 H 7.105094 9.360071 4.870885 3.484915 8.220635 40 H 5.547927 7.728987 2.501251 5.639041 6.798048 41 H 3.997204 4.827244 4.948763 10.816051 4.534239 42 H 6.587786 5.791733 8.259890 14.972125 6.464730 43 H 6.157788 5.301258 7.411719 14.657555 6.202008 44 H 3.273983 3.914144 3.771799 10.651468 4.104319 45 H 2.579395 4.189952 2.672806 8.938215 3.785606 46 H 5.611707 7.032354 2.938110 9.551426 6.684050 47 H 6.658599 7.847835 3.447487 10.482986 7.723559 48 H 5.917149 6.798895 4.142329 11.246180 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702705 2.531728 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892305 2.506853 1.498937 2.477774 17 C 7.071932 4.645335 4.779251 3.903468 4.685972 18 C 6.696430 4.258339 4.247306 3.658530 4.333345 19 C 10.704249 8.841614 8.905057 8.891498 9.204082 20 C 7.523765 5.235915 5.261355 4.916232 5.447543 21 C 8.466690 6.264492 6.496413 6.126552 6.741817 22 C 9.421373 7.344405 7.562096 7.319315 7.844904 23 C 9.536807 7.549550 7.604733 7.516076 7.880249 24 C 8.707888 6.719743 6.581232 6.570252 6.810119 25 C 7.670279 5.523551 5.328721 5.212405 5.507991 26 C 3.259595 2.525761 1.516947 2.515472 3.006572 27 C 3.943418 3.625349 2.523350 3.559702 3.579294 28 C 4.531429 4.763603 3.792510 4.700383 4.584065 29 C 4.582508 5.102001 4.331937 5.070115 5.086044 30 C 3.997518 4.386579 3.831889 4.401464 4.703012 31 C 3.290444 3.087007 2.547868 3.127864 3.706356 32 H 3.117407 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830804 3.658676 4.710732 5.873552 34 H 4.603842 2.599569 1.920296 2.527237 3.068571 35 H 4.668592 2.762351 2.159361 1.090497 2.156212 36 H 7.948906 5.591275 5.831112 4.937208 5.689531 37 H 8.607077 6.406941 6.778233 6.291643 7.028666 38 H 10.224499 8.199139 8.518521 8.249811 8.826497 39 H 9.038640 7.190303 6.928524 7.044337 7.142371 40 H 7.165374 5.052511 4.618469 4.582892 4.722882 41 H 4.418948 3.873269 2.715411 3.788724 3.673365 42 H 5.406026 6.148922 5.411200 6.114230 6.043618 43 H 4.481822 5.046264 4.675635 5.087273 5.452008 44 H 2.665271 1.087374 2.178345 2.673548 4.141054 45 H 3.283887 1.087797 2.157248 2.833814 4.199327 46 H 6.142460 4.161617 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801834 2.164205 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598853 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221483 0.000000 21 C 4.709605 3.022227 2.496052 3.710363 1.397613 22 C 5.960956 4.396481 3.763632 2.447626 2.416317 23 C 6.306992 5.195600 4.259284 1.428137 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712921 1.397100 26 C 3.835455 6.193560 5.732098 10.294078 6.750919 27 C 4.835447 7.200593 6.552169 10.588691 7.394056 28 C 6.077622 8.476375 7.895286 11.935722 8.770105 29 C 6.520180 8.906956 8.515511 12.945048 9.535680 30 C 5.821420 8.120839 7.908251 12.713389 9.053192 31 C 4.491694 6.768297 6.556202 11.450779 7.717603 32 H 7.019732 8.422486 7.637405 9.956729 7.914740 33 H 5.498906 7.237819 7.041694 11.446356 8.022496 34 H 2.529528 4.276044 3.264168 7.120493 3.851955 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591134 2.927952 37 H 4.814708 2.731864 2.718730 4.574226 2.152968 38 H 6.848464 5.060190 4.636395 2.663075 3.397059 39 H 6.161832 5.866958 4.619032 2.666451 3.396344 40 H 3.756428 4.016534 2.671388 4.586374 2.141196 41 H 4.860434 7.124757 6.299126 9.863630 6.960390 42 H 7.577932 9.966659 9.588026 13.970049 10.605074 43 H 6.461997 8.660901 8.591089 13.577655 9.806502 44 H 3.060618 4.679183 4.609133 9.551273 5.750786 45 H 2.612797 3.914392 3.434870 7.857986 4.297226 46 H 2.746477 4.795077 4.156554 8.493017 5.033088 47 H 2.700463 4.527334 4.398591 9.380590 5.563010 48 H 3.426835 5.714409 5.382093 10.168015 6.486025 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006724 9.053891 9.029216 7.937260 6.724685 27 C 8.714704 9.636474 9.416522 8.208714 7.112198 28 C 10.091518 11.018853 10.782768 9.556892 8.479007 29 C 10.813086 11.837587 11.731425 10.566276 9.411063 30 C 10.258627 11.376340 11.430808 10.364247 9.128764 31 C 8.899555 10.035879 10.144042 9.126347 7.864612 32 H 8.766237 9.322848 9.097479 8.272110 7.647431 33 H 8.957881 10.007937 10.220189 9.410061 8.289018 34 H 5.171746 6.047490 5.879179 4.757090 3.587599 35 H 6.790271 8.055141 8.380815 7.520631 6.149029 36 H 2.920026 4.238646 5.259849 5.269690 4.275327 37 H 1.081307 2.128751 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139818 1.079924 41 H 8.304945 9.114519 8.760840 7.496311 6.497339 42 H 11.888738 12.904885 12.773582 11.589030 10.452531 43 H 10.959302 12.127320 12.268061 11.252481 9.987166 44 H 6.678127 7.855384 8.218784 7.485585 6.241770 45 H 5.251069 6.310040 6.565194 5.828748 4.665904 46 H 6.391702 7.365633 7.231944 6.067405 4.845301 47 H 6.770583 7.910644 8.043893 7.063545 5.760952 48 H 7.795471 8.883885 8.868137 7.746138 6.474180 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219403 5.217189 5.837698 6.421911 6.417055 33 H 3.299356 4.156643 4.572556 4.310211 3.475510 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703267 3.936447 4.873789 4.939438 4.025438 36 H 7.237586 8.269571 9.538234 9.933412 9.099132 37 H 8.289512 9.135572 10.493407 11.097896 10.419962 38 H 10.022317 10.652043 12.034731 12.820201 12.310171 39 H 8.176286 8.266911 9.568593 10.673190 10.610422 40 H 5.921098 6.188396 7.535811 8.523239 8.337642 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160342 1.079989 44 H 2.875977 4.168973 5.145558 5.204556 4.236073 45 H 3.446106 4.434942 5.672226 6.126195 5.453390 46 H 3.356479 3.618674 4.725461 5.487674 5.321956 47 H 3.999977 4.622963 5.535494 5.919131 5.450320 48 H 2.664986 3.048437 3.806708 4.220468 3.951933 31 32 33 34 35 31 C 0.000000 32 H 5.842012 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252815 5.157679 0.000000 35 H 2.790452 7.032583 4.431220 3.528524 0.000000 36 H 7.750785 9.266418 8.091055 5.310269 5.194024 37 H 9.043799 9.166914 9.002315 5.702570 6.803445 38 H 10.955902 10.101562 10.795759 7.067904 8.924631 39 H 9.443328 8.329700 9.800505 5.026512 8.055898 40 H 7.130436 7.186648 7.784743 2.795165 5.600135 41 H 3.357011 5.088604 4.841914 3.145997 4.416491 42 H 3.376704 7.120410 5.082408 6.901674 5.937982 43 H 2.127786 7.110576 3.742441 6.533516 4.513869 44 H 2.948577 5.147012 2.581320 3.520627 2.464785 45 H 4.132131 4.646105 3.732568 2.361634 3.245275 46 H 4.347503 7.416413 6.336812 2.607521 3.053049 47 H 4.501469 8.586351 6.694001 3.903178 2.518047 48 H 3.199104 7.636110 5.733035 3.698606 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297291 0.000000 38 H 4.700328 2.456138 0.000000 39 H 6.281171 4.940367 4.283844 0.000000 40 H 4.740901 4.280255 4.940613 2.472530 0.000000 41 H 8.198210 8.838709 10.154482 7.450101 5.522662 42 H 10.988250 12.176656 13.892003 11.657938 9.545072 43 H 9.585850 11.034344 13.026406 11.553237 9.242453 44 H 5.546360 6.652834 8.645543 8.045782 5.849776 45 H 4.817984 5.401896 7.141788 6.379161 4.346104 46 H 5.810453 6.836009 8.392490 6.285627 3.953940 47 H 5.427314 6.972950 8.846546 7.466407 5.083486 48 H 6.717018 8.086099 9.876456 7.999767 5.623578 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213781 4.689127 0.000000 45 H 4.473070 7.183198 6.118077 1.769820 0.000000 46 H 3.387628 6.440854 6.183997 4.647812 4.310883 47 H 4.739939 6.824276 6.074693 4.784558 4.893271 48 H 3.332809 5.111112 4.706335 4.428245 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115226103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717200272 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000320 0.000070 -0.000093 Rot= 1.000000 -0.000003 -0.000002 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000476 -0.000001638 -0.000001661 2 9 0.000000056 -0.000000611 -0.000000692 3 9 0.000002419 0.000001704 0.000001074 4 8 0.000000672 0.000000520 0.000000464 5 7 -0.000000847 0.000000538 0.000000689 6 7 -0.000001214 0.000000788 0.000001385 7 7 -0.000001501 0.000001224 0.000001450 8 7 0.000000062 -0.000000580 -0.000000572 9 7 -0.000001150 0.000000510 0.000000969 10 6 -0.000001532 0.000001096 0.000001990 11 6 -0.000001221 0.000000462 0.000000963 12 6 -0.000000742 -0.000000132 0.000000274 13 6 0.000000326 -0.000000050 0.000000017 14 6 0.000000643 -0.000000431 -0.000000716 15 6 0.000001678 -0.000000441 -0.000001031 16 6 0.000000150 -0.000000825 -0.000001119 17 6 -0.000000626 -0.000001519 -0.000001358 18 6 -0.000000564 -0.000000925 -0.000000723 19 6 -0.000001392 0.000000319 0.000000405 20 6 -0.000000781 -0.000000558 -0.000000427 21 6 -0.000001243 -0.000000986 -0.000000506 22 6 -0.000001375 -0.000000643 -0.000000308 23 6 -0.000000837 -0.000000071 0.000000339 24 6 -0.000000269 0.000000225 0.000000594 25 6 -0.000000083 -0.000000033 -0.000000004 26 6 0.000000923 0.000000415 0.000000029 27 6 0.000001360 0.000000843 0.000000583 28 6 0.000001842 0.000001206 0.000000546 29 6 0.000001571 0.000000880 0.000000360 30 6 0.000001163 0.000000167 -0.000000077 31 6 0.000000678 0.000000048 -0.000000365 32 1 -0.000001468 0.000001740 0.000002379 33 1 -0.000001050 0.000000159 0.000000535 34 1 0.000000327 0.000000357 0.000000221 35 1 0.000000475 -0.000000924 -0.000001087 36 1 -0.000001085 -0.000001902 -0.000001747 37 1 -0.000001692 -0.000001381 -0.000000969 38 1 -0.000001967 -0.000000877 -0.000000392 39 1 0.000000090 0.000000766 0.000000763 40 1 0.000000355 0.000000236 0.000000117 41 1 0.000001511 0.000001206 0.000000824 42 1 0.000002048 0.000000997 0.000000469 43 1 0.000000967 -0.000000078 -0.000000388 44 1 -0.000000824 -0.000000498 -0.000000249 45 1 -0.000000997 -0.000000159 0.000000050 46 1 0.000001798 -0.000000057 -0.000000660 47 1 0.000001807 -0.000000847 -0.000001530 48 1 0.000002012 -0.000000243 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000051 Search for a local minimum. Step number 272 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 196 198 199 200 201 202 203 204 205 206 207 208 209 210 211 213 214 215 216 217 218 219 220 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 268 269 270 271 272 DE= -3.61D-08 DEPred=-3.61D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.20D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00113 0.00239 0.00369 0.00489 Eigenvalues --- 0.00525 0.00583 0.00808 0.01009 0.01255 Eigenvalues --- 0.01374 0.01466 0.01526 0.01822 0.01867 Eigenvalues --- 0.01978 0.02013 0.02093 0.02106 0.02159 Eigenvalues --- 0.02179 0.02186 0.02211 0.02227 0.02311 Eigenvalues --- 0.02352 0.02363 0.02423 0.02850 0.02970 Eigenvalues --- 0.03199 0.03352 0.03552 0.03870 0.04223 Eigenvalues --- 0.04470 0.04783 0.05011 0.05211 0.05255 Eigenvalues --- 0.05454 0.05578 0.05724 0.06307 0.06739 Eigenvalues --- 0.07323 0.07652 0.08417 0.09275 0.10222 Eigenvalues --- 0.11250 0.11972 0.12706 0.12755 0.13068 Eigenvalues --- 0.13786 0.14086 0.14355 0.14796 0.14933 Eigenvalues --- 0.15376 0.15438 0.15673 0.15860 0.16424 Eigenvalues --- 0.16560 0.16958 0.17580 0.18618 0.19155 Eigenvalues --- 0.20101 0.20489 0.20598 0.21509 0.21813 Eigenvalues --- 0.22269 0.22381 0.22643 0.23234 0.23569 Eigenvalues --- 0.23949 0.24195 0.24882 0.25735 0.27036 Eigenvalues --- 0.27306 0.27582 0.28999 0.29707 0.30685 Eigenvalues --- 0.31522 0.33049 0.33982 0.34875 0.34989 Eigenvalues --- 0.36030 0.37160 0.38371 0.38983 0.40285 Eigenvalues --- 0.40465 0.41015 0.41695 0.42183 0.43125 Eigenvalues --- 0.43349 0.43724 0.44302 0.45451 0.45549 Eigenvalues --- 0.46067 0.46449 0.47444 0.47907 0.48534 Eigenvalues --- 0.49148 0.49648 0.50176 0.50663 0.51166 Eigenvalues --- 0.51963 0.52855 0.54207 0.54510 0.55569 Eigenvalues --- 0.56518 0.57308 0.58723 0.59605 0.60917 Eigenvalues --- 0.62716 0.63303 0.64087 0.69584 0.71273 Eigenvalues --- 0.73851 1.12063 1.33474 Eigenvalue 1 is 3.00D-06 Eigenvector: D76 D74 D75 D65 D73 1 -0.33382 -0.30150 -0.30117 0.27243 -0.26885 D67 D63 D66 D68 D64 1 0.24830 0.24511 0.23493 0.21080 0.20761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 272 271 270 269 268 267 266 265 264 263 RFO step: Lambda=-1.81845101D-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: 0.99537 0.00463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.23835 0.00000 0.00000 -0.00001 -0.00001 3.23834 R3 2.56660 -0.00000 0.00000 -0.00001 -0.00001 2.56659 R4 2.53121 0.00000 0.00000 0.00001 0.00001 2.53122 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 -0.00000 -0.00001 -0.00001 1.83136 R7 2.54717 -0.00000 -0.00000 0.00001 0.00001 2.54717 R8 2.54392 -0.00000 0.00000 -0.00001 -0.00001 2.54391 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 0.00001 0.00001 2.49113 R11 2.56333 0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00001 -0.00001 2.48331 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00001 0.00001 2.60014 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 -0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00001 -0.00001 2.03633 R18 2.92365 0.00000 0.00000 -0.00001 -0.00001 2.92364 R19 2.05484 -0.00000 0.00000 -0.00001 -0.00001 2.05483 R20 2.05564 -0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 -0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00001 -0.00001 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00002 -0.00002 2.58320 R30 2.03334 -0.00000 0.00000 -0.00001 -0.00001 2.03333 R31 2.77040 -0.00000 0.00000 -0.00001 -0.00001 2.77040 R32 2.69879 -0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00000 0.00000 2.61239 R41 2.04165 -0.00000 0.00000 0.00001 0.00001 2.04166 R42 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00001 -0.00001 2.62573 R45 2.61305 0.00000 0.00000 0.00001 0.00001 2.61305 R46 2.03738 -0.00000 0.00000 0.00001 0.00001 2.03739 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 -0.00000 -0.00001 -0.00001 2.60773 R51 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 -0.00000 -0.00000 1.56067 A2 1.86474 -0.00000 0.00000 0.00001 0.00001 1.86475 A3 1.91596 0.00000 -0.00000 0.00000 0.00000 1.91597 A4 2.11967 -0.00000 0.00000 -0.00001 -0.00001 2.11966 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00001 -0.00001 1.78091 A7 1.78368 -0.00000 -0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00001 -0.00001 2.11950 A11 2.14763 -0.00000 -0.00000 0.00001 0.00001 2.14764 A12 1.92816 -0.00000 -0.00000 0.00000 0.00000 1.92817 A13 2.13674 0.00000 -0.00000 -0.00000 -0.00000 2.13673 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00001 0.00001 1.97406 A16 1.88671 -0.00000 -0.00000 0.00001 0.00001 1.88672 A17 1.87851 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.179162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904968 8.064415 6.675732 2 9 0 -1.752098 11.004186 3.035821 3 9 0 2.296325 9.258745 -0.100018 4 8 0 1.182269 8.323117 4.443789 5 7 0 1.088868 11.261557 5.002164 6 7 0 2.345348 11.047053 5.440453 7 7 0 2.230221 12.965949 4.247776 8 7 0 -0.469210 7.321236 6.504798 9 7 0 3.560835 4.031942 12.060158 10 6 0 2.985818 12.095775 4.963207 11 6 0 1.043412 12.403318 4.290466 12 6 0 0.041187 10.303166 5.229371 13 6 0 0.060680 9.131461 4.219259 14 6 0 -1.251258 8.299396 4.378405 15 6 0 -1.236360 7.070972 3.468144 16 6 0 -1.416659 7.872557 5.805730 17 6 0 -2.172745 7.351043 8.051075 18 6 0 -0.872605 7.022515 7.785906 19 6 0 2.813093 4.542587 11.337278 20 6 0 0.073886 6.393666 8.712161 21 6 0 -0.174392 6.353217 10.086949 22 6 0 0.717523 5.746332 10.949413 23 6 0 1.888268 5.170086 10.448165 24 6 0 2.150223 5.213629 9.076898 25 6 0 1.249511 5.820147 8.221370 26 6 0 0.169072 9.642185 2.794994 27 6 0 1.207093 9.216993 1.972996 28 6 0 1.289291 9.683987 0.674072 29 6 0 0.369473 10.570324 0.144957 30 6 0 -0.666700 11.007003 0.957886 31 6 0 -0.744673 10.537890 2.253309 32 1 0 4.037222 12.242245 5.144510 33 1 0 0.133834 12.770053 3.843982 34 1 0 1.064381 7.914954 5.314817 35 1 0 -2.087839 8.945205 4.109627 36 1 0 -2.732543 7.192046 8.956119 37 1 0 -1.064116 6.816996 10.490086 38 1 0 0.522133 5.720985 12.011649 39 1 0 3.056806 4.769782 8.691714 40 1 0 1.444471 5.849792 7.159603 41 1 0 1.945718 8.532840 2.358680 42 1 0 0.472455 10.911461 -0.874173 43 1 0 -1.409216 11.707077 0.604418 44 1 0 -0.911008 10.826188 5.183038 45 1 0 0.174098 9.901080 6.231352 46 1 0 -0.369824 6.455024 3.699090 47 1 0 -2.138593 6.477967 3.608834 48 1 0 -1.178064 7.372867 2.423933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818746 0.000000 3 F 8.625002 5.410155 0.000000 4 O 4.664119 4.216754 4.771027 0.000000 5 N 5.382682 3.464654 5.612617 2.992480 0.000000 6 N 6.163430 4.751122 5.822136 3.125047 1.347907 7 N 7.502677 4.601762 5.714109 4.763666 2.185576 8 N 2.552342 5.219552 7.417932 2.824696 4.495736 9 N 9.330567 12.580863 13.296178 9.059847 10.401598 10 C 7.340706 5.230127 5.844688 4.213731 2.072645 11 C 6.332873 3.368469 5.543869 4.085441 1.346179 12 C 3.972882 2.918726 5.880378 2.416568 1.437974 13 C 3.995987 2.862480 4.865230 1.400641 2.491468 14 C 2.840367 3.060925 5.793269 2.434521 3.826180 15 C 3.749640 3.990371 5.477042 2.893011 5.031987 16 C 1.734582 4.194284 7.112357 2.968554 4.290536 17 C 1.713656 6.218936 9.489585 5.021310 5.935157 18 C 2.539398 6.260233 8.788097 4.133258 5.437469 19 C 8.174931 11.467668 12.382283 8.029457 9.394210 20 C 3.976433 7.537371 9.529031 4.813554 6.204082 21 C 4.692616 8.592966 10.877538 6.129134 7.179322 22 C 6.063027 9.816771 11.701264 7.012771 8.119444 23 C 6.751555 10.110975 11.320238 6.818546 8.209992 24 C 6.280727 9.233270 10.029960 5.663175 7.369353 25 C 4.968443 7.922994 9.064507 4.532053 6.324400 26 C 5.196076 2.367264 3.612939 2.342015 2.887904 27 C 6.352417 3.616693 2.342127 2.627631 3.656511 28 C 7.498983 4.070729 1.339464 4.009263 4.610995 29 C 7.723507 3.611980 2.343717 4.918387 4.958608 30 C 6.808996 2.344336 3.599318 4.772154 4.416220 31 C 5.508427 1.358183 4.052411 3.662858 3.382568 32 H 8.245781 6.284551 6.279894 4.899116 3.110435 33 H 6.276635 2.707055 5.706206 4.608060 2.128152 34 H 4.198828 4.761274 5.713484 0.969116 3.361265 35 H 2.833441 2.346313 6.086075 3.345485 4.031572 36 H 2.447636 7.109403 10.562877 6.079984 6.840896 37 H 4.415211 8.577409 11.375632 6.623621 7.382869 38 H 6.760820 10.660667 12.741899 8.029905 8.952765 39 H 7.103629 9.694456 9.900691 5.846790 7.721963 40 H 4.904723 7.334263 8.065278 3.682626 5.836797 41 H 6.510416 4.498880 2.587481 2.230363 3.894624 42 H 8.747212 4.499476 2.580172 5.956851 5.918941 43 H 7.236512 2.554084 4.496843 5.736528 5.077310 44 H 3.719060 2.312932 6.376091 3.345694 2.054693 45 H 3.612680 3.890821 6.708404 2.588776 2.049049 46 H 4.228178 4.800571 5.422401 2.540343 5.189272 47 H 3.536949 4.578688 6.415357 3.889712 5.936380 48 H 4.640930 3.726983 4.690229 3.248687 5.187307 6 7 8 9 10 6 N 0.000000 7 N 2.262276 0.000000 8 N 4.789184 6.651606 0.000000 9 N 9.721609 11.942375 7.610699 0.000000 10 C 1.318249 1.356455 6.091793 10.757451 0.000000 11 C 2.203852 1.314112 5.746203 11.695532 2.078486 12 C 2.430449 3.584105 3.283158 9.918459 3.457621 13 C 3.221880 4.405793 2.963340 9.986785 4.230489 14 C 4.648994 5.823613 2.467781 10.018819 5.719029 15 C 5.703319 6.883005 3.142040 10.299102 6.731317 16 C 4.935945 6.455199 1.300119 8.868125 6.158507 17 C 6.394451 8.085688 2.300846 7.743586 7.658862 18 C 5.661562 7.580917 1.375936 6.846031 6.970870 19 C 8.792008 11.025144 6.468946 1.158634 9.884799 20 C 6.125164 8.232583 2.455157 5.380115 7.419438 21 C 7.069025 9.143649 3.722336 4.820145 8.319653 22 C 7.816399 9.966095 4.862433 3.501045 9.016387 23 C 7.734652 9.966806 5.072996 2.586770 8.902502 24 C 6.876819 9.133744 4.233099 3.505147 8.061303 25 C 6.021205 8.234909 2.855501 4.824540 7.281064 26 C 3.702470 4.172088 4.422313 11.349985 4.319179 27 C 4.082647 4.502898 5.190483 11.583423 4.515818 28 C 5.068688 4.942467 6.532403 12.913113 5.204960 29 C 5.672181 5.102404 7.190795 13.960919 5.691028 30 C 5.400689 4.801353 6.662740 13.776210 5.528915 31 C 4.468262 4.327050 5.338342 12.531522 4.866941 32 H 2.092487 2.143159 6.809893 10.745334 1.076928 33 H 3.226180 2.143889 6.093702 12.474151 3.137057 34 H 3.386253 5.292477 2.029890 8.173719 4.614630 35 H 5.083504 5.901788 3.315732 10.920560 6.032966 36 H 7.280520 8.951842 3.338914 7.695968 8.525817 37 H 7.417320 9.361021 4.060874 5.622440 8.649501 38 H 8.652846 10.755686 5.819706 3.476914 9.817750 39 H 7.104999 9.359967 4.870863 3.484949 8.220522 40 H 5.547845 7.728896 2.501218 5.639061 6.797956 41 H 3.997286 4.827223 4.948753 10.815977 4.534299 42 H 6.587914 5.791806 8.259882 14.972067 6.464874 43 H 6.157891 5.301350 7.411726 14.657526 6.202132 44 H 3.273973 3.914155 3.771860 10.651477 4.104318 45 H 2.579361 4.189944 2.672866 8.938219 3.785584 46 H 5.611706 7.032314 2.938060 9.551381 6.684041 47 H 6.658612 7.847847 3.447398 10.482910 7.723580 48 H 5.917218 6.798924 4.142294 11.246145 6.789085 11 12 13 14 15 11 C 0.000000 12 C 2.509310 0.000000 13 C 3.416998 1.547125 0.000000 14 C 4.702703 2.531729 1.561679 0.000000 15 C 5.857259 3.896296 2.547960 1.528994 0.000000 16 C 5.373618 2.892294 2.506843 1.498935 2.477772 17 C 7.071868 4.645270 4.779214 3.903462 4.685991 18 C 6.696437 4.258352 4.247310 3.658534 4.333329 19 C 10.704224 8.841621 8.905039 8.891483 9.204025 20 C 7.523782 5.235942 5.261356 4.916224 5.447496 21 C 8.466758 6.264554 6.496436 6.126559 6.741775 22 C 9.421424 7.344456 7.562110 7.319315 7.844853 23 C 9.536806 7.549571 7.604724 7.516062 7.880188 24 C 8.707846 6.719738 6.581204 6.570226 6.810050 25 C 7.670243 5.523546 5.328697 5.212380 5.507929 26 C 3.259565 2.525756 1.516944 2.515473 3.006576 27 C 3.943365 3.625340 2.523346 3.559700 3.579292 28 C 4.531394 4.763601 3.792509 4.700379 4.584059 29 C 4.582501 5.102001 4.331930 5.070105 5.086033 30 C 3.997533 4.386579 3.831879 4.401453 4.703003 31 C 3.290453 3.087007 2.547861 3.127861 3.706359 32 H 3.117408 4.442468 5.132830 6.640858 7.573832 33 H 1.077578 2.830797 3.658624 4.710717 5.873517 34 H 4.603819 2.599574 1.920300 2.527221 3.068536 35 H 4.668617 2.762361 2.159363 1.090495 2.156216 36 H 7.948805 5.591180 5.831061 4.937195 5.689560 37 H 8.607204 6.407043 6.778288 6.291676 7.028645 38 H 10.224577 8.199206 8.518546 8.249820 8.826451 39 H 9.038563 7.190280 6.928483 7.044305 7.142299 40 H 7.165299 5.052479 4.618425 4.582857 4.722818 41 H 4.418886 3.873262 2.715414 3.788725 3.673362 42 H 5.406027 6.148924 5.411193 6.114216 6.043601 43 H 4.481862 5.046268 4.675625 5.087260 5.451996 44 H 2.665292 1.087371 2.178336 2.673553 4.141058 45 H 3.283891 1.087797 2.157242 2.833804 4.199312 46 H 6.142408 4.161597 2.760295 2.154090 1.087939 47 H 6.760146 4.691453 3.500066 2.167305 1.088795 48 H 5.807266 4.236001 2.801846 2.164203 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425946 0.000000 18 C 2.222535 1.366971 0.000000 19 C 7.718647 6.598874 5.687411 0.000000 20 C 3.585552 2.530011 1.466030 4.221491 0.000000 21 C 4.709613 3.022227 2.496048 3.710360 1.397611 22 C 5.960959 4.396488 3.763631 2.447622 2.416320 23 C 6.306987 5.195617 4.259287 1.428138 2.793356 24 C 5.522054 4.930406 3.751828 2.449288 2.415925 25 C 4.142000 3.752929 2.477638 3.712927 1.397102 26 C 3.835447 6.193530 5.732100 10.294045 6.750912 27 C 4.835435 7.200563 6.552160 10.588630 7.394030 28 C 6.077611 8.476349 7.895278 11.935658 8.770081 29 C 6.520166 8.906926 8.515504 12.944997 9.535661 30 C 5.821407 8.120808 7.908249 12.713355 9.053183 31 C 4.491687 6.768269 6.556207 11.450757 7.717603 32 H 7.019701 8.422331 7.637340 9.956586 7.914673 33 H 5.498904 7.237789 7.041724 11.446357 8.022535 34 H 2.529496 4.275989 3.264145 7.120455 3.851928 35 H 2.116087 4.252478 4.323027 9.779628 5.689177 36 H 3.481321 1.075992 2.203976 6.591178 2.927963 37 H 4.814736 2.731857 2.718732 4.574212 2.152968 38 H 6.848475 5.060198 4.636397 2.663061 3.397064 39 H 6.161819 5.866987 4.619044 2.666462 3.396356 40 H 3.756410 4.016557 2.671400 4.586379 2.141201 41 H 4.860423 7.124727 6.299112 9.863553 6.960356 42 H 7.577915 9.966629 9.588016 13.969992 10.605052 43 H 6.461984 8.660871 8.591091 13.577632 9.806499 44 H 3.060615 4.679129 4.609158 9.551296 5.750825 45 H 2.612770 3.914301 3.434875 7.858004 4.297257 46 H 2.746488 4.795117 4.156549 8.492956 5.033044 47 H 2.700449 4.527354 4.398544 9.380498 5.562924 48 H 3.426831 5.714419 5.382082 10.167966 6.485987 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405170 1.397839 0.000000 24 C 2.778974 2.417171 1.396742 0.000000 25 C 2.406667 2.780409 2.406076 1.382416 0.000000 26 C 8.006740 9.053895 9.029193 7.937215 6.724647 27 C 8.714697 9.636453 9.416471 8.208644 7.112140 28 C 10.091514 11.018833 10.782716 9.556819 8.478948 29 C 10.813093 11.837580 11.731385 10.566211 9.411009 30 C 10.258649 11.376349 11.430785 10.364197 9.128720 31 C 8.899585 10.035898 10.144030 9.126310 7.864580 32 H 8.766188 9.322777 9.097372 8.271994 7.647336 33 H 8.957980 10.008021 10.220213 9.410035 8.288995 34 H 5.171733 6.047470 5.879145 4.757043 3.587553 35 H 6.790292 8.055155 8.380812 7.520612 6.149010 36 H 2.920025 4.238663 5.259887 5.269737 4.275361 37 H 1.081305 2.128741 3.380923 3.860034 3.390228 38 H 2.142273 1.080354 2.148091 3.394238 3.860715 39 H 3.859351 3.394570 2.147288 1.080398 2.142617 40 H 3.382825 3.860287 3.387269 2.139815 1.079925 41 H 8.304924 9.114482 8.760775 7.496228 6.497272 42 H 11.888742 12.904875 12.773537 11.588960 10.452473 43 H 10.959333 12.127341 12.268047 11.252439 9.987128 44 H 6.678205 7.855452 8.218820 7.485593 6.241775 45 H 5.251134 6.310098 6.565226 5.828757 4.665909 46 H 6.391659 7.365579 7.231878 6.067332 4.845238 47 H 6.770496 7.910549 8.043793 7.063442 5.760857 48 H 7.795438 8.883843 8.868085 7.746079 6.474128 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398948 1.382767 0.000000 29 C 2.815013 2.423807 1.382613 0.000000 30 C 2.436433 2.783107 2.378408 1.387515 0.000000 31 C 1.389475 2.373339 2.712960 2.384853 1.379952 32 H 5.219495 5.217307 5.837862 6.422090 6.417206 33 H 3.299269 4.156526 4.572441 4.310119 3.475450 34 H 3.183460 3.589351 4.971578 5.853319 5.616071 35 H 2.703273 3.936450 4.873791 4.939433 4.025433 36 H 7.237542 8.269531 9.538198 9.933370 9.099084 37 H 8.289565 9.135600 10.493441 11.097943 10.420025 38 H 10.022335 10.652032 12.034724 12.820210 12.310198 39 H 8.176224 8.266819 9.568496 10.673102 10.610350 40 H 5.921039 6.188318 7.535732 8.523163 8.337575 41 H 2.139507 1.078139 2.143348 3.396536 3.861144 42 H 3.894340 3.393713 2.137984 1.079632 2.159454 43 H 3.399028 3.862460 3.373378 2.160335 1.079987 44 H 2.875968 4.168960 5.145553 5.204551 4.236069 45 H 3.446100 4.434935 5.672226 6.126195 5.453388 46 H 3.356456 3.618638 4.725421 5.487633 5.321921 47 H 3.999991 4.622969 5.535502 5.919141 5.450336 48 H 2.665007 3.048461 3.806722 4.220466 3.951927 31 32 33 34 35 31 C 0.000000 32 H 5.842122 0.000000 33 H 2.878292 4.148058 0.000000 34 H 4.418744 5.252832 5.157640 0.000000 35 H 2.790457 7.032626 4.431237 3.528511 0.000000 36 H 7.750739 9.266207 8.090996 5.310208 5.194006 37 H 9.043870 9.166906 9.002481 5.702580 6.803495 38 H 10.955937 10.101499 10.795874 7.067891 8.924657 39 H 9.443271 8.329561 9.800439 5.026460 8.055871 40 H 7.130381 7.186544 7.784672 2.795103 5.600103 41 H 3.357013 5.088706 4.841799 3.145995 4.416497 42 H 3.376700 7.120611 5.082324 6.901669 5.937973 43 H 2.127782 7.110733 3.742419 6.533509 4.513862 44 H 2.948574 5.147007 2.581351 3.520627 2.464800 45 H 4.132129 4.646074 3.732580 2.361639 3.245269 46 H 4.347481 7.416417 6.336739 2.607473 3.053051 47 H 4.501493 8.586379 6.693995 3.903121 2.518062 48 H 3.199111 7.636203 5.732995 3.698598 2.478205 36 37 38 39 40 36 H 0.000000 37 H 2.297252 0.000000 38 H 4.700341 2.456131 0.000000 39 H 6.281229 4.940368 4.283845 0.000000 40 H 4.740946 4.280258 4.940612 2.472531 0.000000 41 H 8.198174 8.838721 10.154454 7.449996 5.522577 42 H 10.988207 12.176702 13.892009 11.657842 9.544992 43 H 9.585802 11.034419 13.026447 11.553171 9.242390 44 H 5.546271 6.652957 8.645631 8.045771 5.849754 45 H 4.817861 5.401997 7.141860 6.379155 4.346083 46 H 5.810508 6.835985 8.392440 6.285550 3.953875 47 H 5.427351 6.972881 8.846456 7.466307 5.083396 48 H 6.717035 8.086087 9.876420 7.999704 5.623524 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940526 2.521888 0.000000 44 H 4.625725 6.213778 4.689129 0.000000 45 H 4.473065 7.183200 6.118078 1.769814 0.000000 46 H 3.387589 6.440807 6.183962 4.647802 4.310860 47 H 4.739936 6.824280 6.074710 4.784571 4.893245 48 H 3.332838 5.111102 4.706319 4.428251 4.766198 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766837 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395137 0.0704344 0.0655759 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3141864238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2743838053 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000136 0.000013 0.000019 Rot= 1.000000 0.000000 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000564 -0.000001602 -0.000004326 2 9 -0.000001780 0.000000797 0.000000442 3 9 0.000000085 0.000002829 0.000002588 4 8 0.000003194 0.000003195 -0.000003221 5 7 0.000000418 -0.000003721 0.000003805 6 7 -0.000001104 0.000005667 -0.000001960 7 7 0.000002733 0.000001883 0.000002318 8 7 -0.000001057 0.000001047 0.000000368 9 7 -0.000001277 -0.000000540 -0.000000048 10 6 -0.000002586 -0.000002357 0.000003957 11 6 -0.000003077 0.000001201 0.000000447 12 6 -0.000000565 -0.000000856 0.000002340 13 6 0.000001955 -0.000002847 0.000000420 14 6 0.000001810 -0.000001558 0.000000008 15 6 0.000001351 0.000000489 -0.000000714 16 6 -0.000000307 -0.000001794 0.000000833 17 6 -0.000006342 0.000000308 0.000001479 18 6 0.000007153 -0.000001814 -0.000008705 19 6 -0.000001936 0.000001656 0.000000893 20 6 0.000001573 -0.000002497 0.000001505 21 6 -0.000001937 -0.000001135 0.000001808 22 6 0.000000663 -0.000001558 -0.000001029 23 6 0.000000001 0.000000109 -0.000000452 24 6 -0.000000470 -0.000000074 0.000002109 25 6 0.000001432 -0.000000876 -0.000001820 26 6 0.000004091 -0.000002792 0.000000278 27 6 0.000003460 -0.000000226 -0.000002125 28 6 0.000003043 -0.000000429 0.000002344 29 6 0.000004496 -0.000000500 -0.000000737 30 6 0.000000118 0.000001824 -0.000002745 31 6 -0.000000738 -0.000000397 0.000000609 32 1 -0.000002173 0.000002096 0.000001540 33 1 -0.000002813 0.000001159 -0.000000578 34 1 -0.000000411 -0.000000916 0.000002646 35 1 -0.000000781 -0.000000385 -0.000001390 36 1 -0.000002526 -0.000002748 0.000001298 37 1 -0.000002901 -0.000000262 -0.000000974 38 1 -0.000002749 -0.000000610 -0.000000820 39 1 -0.000002243 0.000002034 0.000001033 40 1 -0.000000434 0.000000639 0.000001046 41 1 -0.000000220 0.000002867 0.000000385 42 1 0.000001912 0.000001502 -0.000000079 43 1 0.000000055 0.000000769 -0.000000437 44 1 -0.000002800 0.000001431 -0.000000557 45 1 -0.000000855 0.000000103 0.000000100 46 1 0.000001516 0.000000349 -0.000000589 47 1 0.000001450 -0.000000877 -0.000001848 48 1 0.000002138 -0.000000586 -0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008705 RMS 0.000002125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007283 RMS 0.000001118 Search for a local minimum. Step number 273 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 DE= 9.15D-10 DEPred=-2.18D-11 R=-4.20D+01 Trust test=-4.20D+01 RLast= 4.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00005 0.00174 0.00189 0.00276 0.00444 Eigenvalues --- 0.00564 0.00672 0.00805 0.01035 0.01122 Eigenvalues --- 0.01469 0.01516 0.01528 0.01657 0.01833 Eigenvalues --- 0.01906 0.01981 0.02022 0.02116 0.02134 Eigenvalues --- 0.02169 0.02180 0.02199 0.02240 0.02293 Eigenvalues --- 0.02319 0.02372 0.02448 0.02536 0.02829 Eigenvalues --- 0.03033 0.03242 0.03742 0.03869 0.03919 Eigenvalues --- 0.04580 0.04598 0.04674 0.05022 0.05224 Eigenvalues --- 0.05450 0.05551 0.05675 0.06160 0.06692 Eigenvalues --- 0.07491 0.07804 0.08073 0.08631 0.10646 Eigenvalues --- 0.11445 0.12221 0.12636 0.12733 0.13197 Eigenvalues --- 0.13732 0.14049 0.14285 0.14667 0.14840 Eigenvalues --- 0.15123 0.15299 0.15587 0.15709 0.15854 Eigenvalues --- 0.16447 0.17099 0.17728 0.18406 0.19508 Eigenvalues --- 0.20101 0.20299 0.21049 0.21425 0.21972 Eigenvalues --- 0.22059 0.22382 0.22522 0.22701 0.23485 Eigenvalues --- 0.23832 0.24115 0.24598 0.25016 0.26435 Eigenvalues --- 0.27246 0.28434 0.28946 0.29726 0.29893 Eigenvalues --- 0.31846 0.32731 0.33557 0.34595 0.35253 Eigenvalues --- 0.35540 0.36290 0.37490 0.38647 0.39668 Eigenvalues --- 0.40293 0.40614 0.41542 0.42012 0.42226 Eigenvalues --- 0.42759 0.43324 0.44125 0.44683 0.45426 Eigenvalues --- 0.45772 0.46343 0.46616 0.47475 0.48008 Eigenvalues --- 0.48251 0.48665 0.48960 0.49275 0.50226 Eigenvalues --- 0.50823 0.51906 0.52434 0.53456 0.53777 Eigenvalues --- 0.54816 0.56427 0.57544 0.58751 0.59216 Eigenvalues --- 0.60577 0.62606 0.63139 0.63790 0.66789 Eigenvalues --- 0.69821 0.73701 1.31374 Eigenvalue 1 is 4.78D-05 Eigenvector: D75 D73 D76 D13 D9 1 -0.28400 -0.24181 -0.20235 -0.18376 0.16799 D12 D18 D74 D2 D17 1 -0.16398 0.16203 -0.16016 -0.14652 0.14436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 273 272 271 270 269 268 267 266 265 264 RFO step: Lambda=-1.00066292D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04172 0.95828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 -0.00000 0.00000 -0.00000 3.27788 R2 3.23834 0.00000 0.00001 0.00000 0.00001 3.23835 R3 2.56659 0.00000 0.00001 0.00001 0.00001 2.56661 R4 2.53122 -0.00000 -0.00001 -0.00000 -0.00001 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 -0.00000 2.64683 R6 1.83136 0.00000 0.00001 0.00001 0.00001 1.83138 R7 2.54717 -0.00000 -0.00001 -0.00000 -0.00001 2.54717 R8 2.54391 0.00000 0.00001 0.00000 0.00001 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49113 -0.00000 -0.00001 -0.00000 -0.00001 2.49112 R11 2.56333 -0.00000 -0.00000 0.00001 0.00000 2.56333 R12 2.48331 0.00000 0.00001 -0.00000 0.00001 2.48332 R13 2.45687 -0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60014 -0.00000 -0.00001 -0.00001 -0.00002 2.60012 R15 2.18950 -0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00001 -0.00001 0.00000 2.03633 R18 2.92364 0.00000 0.00001 -0.00000 0.00001 2.92365 R19 2.05483 0.00000 0.00001 -0.00000 0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05563 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00001 0.00001 0.00001 2.86662 R23 2.88938 -0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00001 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58320 0.00001 0.00002 0.00000 0.00002 2.58322 R30 2.03333 0.00000 0.00001 0.00000 0.00001 2.03334 R31 2.77040 0.00000 0.00001 -0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64110 0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 -0.00000 -0.00000 -0.00000 -0.00001 2.64013 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00001 2.63945 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00001 2.61238 R41 2.04166 -0.00000 -0.00001 -0.00000 -0.00001 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00001 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00001 0.00000 0.00001 2.62574 R45 2.61305 -0.00000 -0.00001 -0.00001 -0.00001 2.61304 R46 2.03739 -0.00000 -0.00001 -0.00000 -0.00001 2.03738 R47 2.61276 0.00000 -0.00000 -0.00000 -0.00000 2.61276 R48 2.62202 0.00000 0.00000 -0.00000 0.00000 2.62202 R49 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R50 2.60773 0.00000 0.00001 0.00000 0.00001 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56067 0.00000 0.00000 -0.00000 -0.00000 1.56067 A2 1.86475 -0.00000 -0.00001 -0.00000 -0.00001 1.86474 A3 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A4 2.11966 0.00000 0.00001 -0.00000 0.00000 2.11967 A5 2.24492 0.00000 -0.00000 -0.00000 -0.00001 2.24491 A6 1.78091 0.00000 0.00001 -0.00000 0.00001 1.78092 A7 1.78368 -0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 0.00000 -0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11950 0.00000 0.00001 0.00000 0.00001 2.11951 A11 2.14764 -0.00000 -0.00001 -0.00000 -0.00001 2.14763 A12 1.92817 -0.00000 -0.00000 -0.00000 -0.00001 1.92816 A13 2.13673 0.00000 0.00000 0.00000 0.00001 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97406 -0.00000 -0.00001 0.00000 -0.00000 1.97405 A16 1.88672 -0.00000 -0.00001 -0.00000 -0.00001 1.88671 A17 1.87850 0.00000 0.00001 0.00000 0.00001 1.87851 A18 1.92569 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 -0.00000 0.00000 1.90079 A21 1.92038 -0.00000 0.00000 0.00000 0.00001 1.92039 A22 1.92717 0.00000 0.00001 0.00000 0.00001 1.92719 A23 1.86252 -0.00000 -0.00000 0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 -0.00001 -0.00001 -0.00002 1.90327 A25 1.93791 0.00000 -0.00000 0.00000 -0.00000 1.93791 A26 1.91250 -0.00000 -0.00000 0.00000 -0.00000 1.91250 A27 1.93822 -0.00000 0.00000 0.00001 0.00001 1.93823 A28 1.91926 0.00000 0.00001 -0.00000 0.00001 1.91927 A29 1.87950 0.00000 -0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 -0.00001 -0.00001 1.91684 A31 1.91404 -0.00000 -0.00001 -0.00000 -0.00001 1.91403 A32 1.89514 -0.00000 -0.00000 -0.00000 -0.00001 1.89513 A33 1.91373 -0.00000 -0.00000 -0.00000 -0.00000 1.91372 A34 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 -0.00001 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A37 1.89441 -0.00000 -0.00000 0.00000 0.00000 1.89441 A38 1.89587 -0.00000 -0.00000 0.00000 -0.00000 1.89587 A39 1.98503 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 -0.00000 -0.00001 -0.00002 2.14215 A41 2.15597 -0.00000 -0.00000 0.00001 0.00001 2.15598 A42 1.92918 -0.00000 -0.00001 0.00000 -0.00001 1.92917 A43 2.11097 0.00000 0.00001 -0.00001 0.00000 2.11097 A44 2.24270 0.00000 -0.00000 0.00001 0.00000 2.24270 A45 1.99027 0.00000 0.00001 -0.00000 0.00000 1.99028 A46 2.08531 0.00000 0.00001 0.00000 0.00001 2.08533 A47 2.20754 -0.00000 -0.00002 0.00000 -0.00002 2.20752 A48 2.11673 0.00000 -0.00000 0.00000 0.00000 2.11673 A49 2.09140 -0.00000 -0.00001 -0.00000 -0.00001 2.09139 A50 2.07505 0.00000 0.00001 -0.00000 0.00001 2.07506 A51 2.10859 -0.00000 -0.00001 0.00000 -0.00001 2.10858 A52 2.09496 0.00000 -0.00001 0.00000 -0.00000 2.09496 A53 2.07945 0.00000 0.00001 -0.00000 0.00001 2.07946 A54 2.09217 0.00000 0.00000 -0.00000 0.00000 2.09217 A55 2.10306 -0.00000 -0.00001 -0.00000 -0.00001 2.10305 A56 2.08791 0.00000 0.00001 0.00000 0.00001 2.08792 A57 2.09469 0.00000 0.00001 0.00000 0.00001 2.09470 A58 2.09839 -0.00000 -0.00001 0.00000 -0.00001 2.09839 A59 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A61 2.08815 0.00000 0.00000 -0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00001 -0.00000 -0.00001 2.10171 A63 2.10710 -0.00000 -0.00001 0.00000 -0.00000 2.10710 A64 2.07834 -0.00000 -0.00000 0.00000 -0.00000 2.07834 A65 2.09772 0.00000 0.00001 -0.00000 0.00001 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 -0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A70 2.08741 -0.00000 -0.00000 -0.00000 -0.00001 2.08740 A71 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 -0.00000 -0.00000 -0.00001 2.07432 A74 2.13701 0.00000 0.00000 0.00000 0.00001 2.13702 A75 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 0.00000 0.00000 0.00001 2.09480 A77 2.12333 -0.00000 -0.00000 -0.00001 -0.00001 2.12332 A78 2.07740 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00001 0.00001 0.00001 2.12433 A80 2.08146 0.00000 -0.00000 -0.00000 -0.00001 2.08145 A81 2.07658 0.00000 0.00000 0.00000 0.00001 2.07659 A82 2.05562 -0.00000 -0.00000 -0.00000 -0.00001 2.05562 A83 2.15071 -0.00000 -0.00000 -0.00000 -0.00000 2.15071 A84 3.14441 0.00000 0.00001 -0.00002 -0.00001 3.14440 A85 3.14255 -0.00000 -0.00005 0.00002 -0.00003 3.14253 D1 -0.00065 0.00000 0.00000 0.00001 0.00002 -0.00063 D2 3.13546 0.00000 -0.00001 0.00003 0.00002 3.13548 D3 0.00629 -0.00000 -0.00001 -0.00002 -0.00002 0.00627 D4 -3.10946 0.00000 0.00002 -0.00002 0.00000 -3.10946 D5 1.14842 -0.00000 -0.00001 -0.00001 -0.00003 1.14839 D6 -0.95340 0.00000 -0.00002 -0.00000 -0.00002 -0.95342 D7 -3.03069 0.00000 -0.00002 -0.00001 -0.00003 -3.03072 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07643 -0.00000 -0.00002 -0.00003 -0.00004 3.07639 D10 -0.00874 0.00000 -0.00000 0.00000 -0.00000 -0.00874 D11 -3.14109 -0.00000 -0.00001 0.00000 -0.00001 -3.14110 D12 -3.07213 0.00000 0.00002 0.00003 0.00004 -3.07208 D13 0.07870 0.00000 0.00001 0.00003 0.00004 0.07874 D14 -1.41120 0.00000 0.00007 0.00000 0.00008 -1.41112 D15 2.73440 0.00000 0.00008 0.00000 0.00008 2.73448 D16 0.68382 0.00000 0.00008 0.00001 0.00008 0.68390 D17 1.64412 0.00000 0.00005 -0.00002 0.00003 1.64415 D18 -0.49347 0.00000 0.00006 -0.00003 0.00003 -0.49344 D19 -2.54405 0.00000 0.00006 -0.00002 0.00003 -2.54402 D20 -0.00234 0.00000 -0.00000 0.00000 0.00000 -0.00234 D21 3.13087 0.00000 0.00001 0.00001 0.00001 3.13088 D22 -0.00265 -0.00000 -0.00000 -0.00000 -0.00001 -0.00265 D23 -3.13571 -0.00000 -0.00001 -0.00001 -0.00002 -3.13573 D24 0.00667 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13849 0.00000 0.00001 0.00000 0.00001 3.13850 D26 -0.00521 0.00000 0.00000 -0.00001 -0.00000 -0.00522 D27 -3.14127 0.00000 0.00002 -0.00002 -0.00001 -3.14128 D28 0.01033 -0.00000 -0.00001 -0.00001 -0.00002 0.01032 D29 3.14083 -0.00000 -0.00002 -0.00000 -0.00002 3.14081 D30 1.20654 -0.00000 0.00001 -0.00001 -0.00000 1.20654 D31 -2.96047 0.00000 0.00003 -0.00002 0.00001 -2.96046 D32 -0.85146 -0.00000 0.00002 -0.00002 -0.00000 -0.85146 D33 -2.96093 -0.00000 -0.00000 -0.00001 -0.00001 -2.96094 D34 -0.84475 0.00000 0.00001 -0.00001 -0.00000 -0.84475 D35 1.26426 -0.00000 0.00000 -0.00002 -0.00001 1.26424 D36 -0.87819 -0.00000 0.00001 -0.00002 -0.00001 -0.87820 D37 1.23798 0.00000 0.00002 -0.00002 0.00000 1.23799 D38 -2.93619 0.00000 0.00001 -0.00002 -0.00001 -2.93620 D39 -0.96035 -0.00000 -0.00001 -0.00001 -0.00002 -0.96037 D40 1.16495 0.00000 0.00000 -0.00002 -0.00002 1.16493 D41 -3.05618 0.00000 0.00000 -0.00002 -0.00002 -3.05620 D42 -3.07238 0.00000 -0.00002 -0.00001 -0.00003 -3.07240 D43 -0.94709 0.00000 -0.00001 -0.00002 -0.00002 -0.94711 D44 1.11498 0.00000 -0.00001 -0.00002 -0.00002 1.11495 D45 1.08632 -0.00000 -0.00001 -0.00001 -0.00001 1.08631 D46 -3.07157 0.00000 0.00000 -0.00001 -0.00001 -3.07158 D47 -1.00951 -0.00000 0.00000 -0.00001 -0.00001 -1.00952 D48 0.06409 0.00000 0.00001 0.00002 0.00002 0.06412 D49 -3.07968 0.00000 0.00002 0.00001 0.00002 -3.07966 D50 2.15690 0.00000 0.00001 0.00002 0.00003 2.15693 D51 -0.98688 0.00000 0.00002 0.00001 0.00003 -0.98685 D52 -2.02272 -0.00000 -0.00001 0.00001 0.00001 -2.02271 D53 1.11669 -0.00000 0.00000 0.00000 0.00001 1.11669 D54 1.01113 0.00000 0.00004 0.00001 0.00005 1.01118 D55 3.10833 0.00000 0.00004 0.00001 0.00005 3.10838 D56 -1.07538 0.00000 0.00004 0.00001 0.00005 -1.07533 D57 -1.11557 -0.00000 0.00002 0.00001 0.00004 -1.11554 D58 0.98163 -0.00000 0.00002 0.00002 0.00004 0.98166 D59 3.08110 -0.00000 0.00002 0.00002 0.00004 3.08114 D60 3.08632 0.00000 0.00003 0.00002 0.00005 3.08637 D61 -1.09967 0.00000 0.00003 0.00002 0.00005 -1.09962 D62 0.99980 0.00000 0.00003 0.00002 0.00005 0.99986 D63 2.30267 0.00000 0.00011 -0.00000 0.00010 2.30277 D64 -0.84494 0.00000 0.00009 0.00002 0.00011 -0.84484 D65 -1.84254 0.00000 0.00012 -0.00000 0.00012 -1.84243 D66 1.29303 0.00000 0.00010 0.00002 0.00012 1.29315 D67 0.25029 0.00000 0.00011 -0.00001 0.00010 0.25040 D68 -2.89732 0.00000 0.00009 0.00001 0.00010 -2.89721 D69 -0.01063 0.00000 0.00001 0.00002 0.00003 -0.01060 D70 -3.14020 0.00000 0.00002 0.00001 0.00003 -3.14017 D71 3.10264 -0.00000 -0.00002 0.00002 -0.00000 3.10264 D72 -0.02693 -0.00000 -0.00000 0.00001 0.00001 -0.02693 D73 2.88024 -0.00000 -0.00010 0.00002 -0.00009 2.88015 D74 -0.26195 -0.00000 -0.00012 0.00001 -0.00011 -0.26206 D75 -0.27396 -0.00000 -0.00012 0.00003 -0.00009 -0.27406 D76 2.86703 -0.00000 -0.00013 0.00001 -0.00012 2.86691 D77 3.13008 -0.00000 -0.00003 -0.00000 -0.00003 3.13005 D78 -0.03212 -0.00000 -0.00003 -0.00001 -0.00004 -0.03216 D79 -0.01092 -0.00000 -0.00002 0.00001 -0.00001 -0.01093 D80 3.11006 -0.00000 -0.00002 0.00001 -0.00002 3.11004 D81 -3.13323 0.00000 0.00003 0.00002 0.00004 -3.13319 D82 0.00071 0.00000 0.00002 -0.00001 0.00001 0.00073 D83 0.00778 0.00000 0.00002 0.00000 0.00002 0.00780 D84 -3.14146 -0.00000 0.00001 -0.00002 -0.00001 -3.14147 D85 0.00615 0.00000 0.00000 -0.00002 -0.00001 0.00614 D86 3.13792 0.00000 0.00001 -0.00001 0.00000 3.13792 D87 -3.11501 -0.00000 0.00001 -0.00001 -0.00000 -3.11501 D88 0.01676 0.00000 0.00002 -0.00001 0.00001 0.01677 D89 3.14083 0.00000 0.00003 0.00000 0.00003 3.14087 D90 0.00187 0.00000 0.00001 0.00001 0.00001 0.00188 D91 0.00898 0.00000 0.00003 -0.00000 0.00002 0.00900 D92 -3.12999 -0.00000 0.00000 -0.00000 0.00000 -3.12999 D93 3.13926 -0.00000 -0.00003 0.00001 -0.00002 3.13924 D94 0.00006 -0.00000 -0.00003 0.00001 -0.00002 0.00004 D95 -0.00496 -0.00000 -0.00001 0.00001 -0.00000 -0.00496 D96 3.13902 0.00000 -0.00000 0.00001 0.00000 3.13902 D97 0.00007 -0.00000 -0.00000 -0.00001 -0.00002 0.00006 D98 -3.13379 0.00000 0.00000 0.00001 0.00001 -3.13377 D99 3.13926 -0.00000 -0.00001 -0.00001 -0.00002 3.13924 D100 0.00540 -0.00000 -0.00000 0.00001 0.00001 0.00541 D101 3.13455 0.00000 0.00001 -0.00000 0.00001 3.13456 D102 -0.01707 0.00000 0.00000 -0.00000 -0.00000 -0.01707 D103 -0.00497 0.00000 0.00001 0.00001 0.00001 -0.00495 D104 3.12660 -0.00000 -0.00001 0.00001 -0.00000 3.12660 D105 0.03259 0.00000 -0.00001 -0.00000 -0.00001 0.03258 D106 -3.13461 -0.00000 -0.00002 0.00001 -0.00000 -3.13461 D107 -3.11113 0.00000 0.00000 -0.00001 -0.00001 -3.11113 D108 0.00487 -0.00000 -0.00001 0.00000 -0.00000 0.00486 D109 -3.13946 -0.00000 -0.00000 -0.00001 -0.00002 -3.13948 D110 -0.00047 -0.00000 -0.00000 -0.00001 -0.00001 -0.00048 D111 0.01226 0.00000 0.00001 -0.00001 -0.00000 0.01225 D112 -3.13193 0.00000 0.00001 -0.00001 0.00000 -3.13193 D113 -3.13798 -0.00000 -0.00000 0.00001 0.00001 -3.13797 D114 -0.00493 -0.00000 -0.00000 0.00001 0.00001 -0.00492 D115 0.00621 -0.00000 -0.00000 0.00000 0.00000 0.00621 D116 3.13926 -0.00000 -0.00001 0.00001 0.00000 3.13926 D117 -0.00627 0.00000 0.00000 0.00000 0.00001 -0.00626 D118 3.12994 -0.00000 -0.00000 0.00000 -0.00000 3.12994 D119 -3.13917 0.00000 0.00001 -0.00000 0.00000 -3.13917 D120 -0.00296 -0.00000 -0.00000 -0.00001 -0.00001 -0.00297 D121 3.11709 -0.00000 -0.00001 0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 -0.00001 -0.00001 0.00081 D123 -0.01925 -0.00000 -0.00000 0.00001 0.00001 -0.01924 D124 -3.13553 0.00000 0.00001 -0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-9.069589D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905001 8.064233 6.675660 2 9 0 -1.752080 11.004217 3.035850 3 9 0 2.296312 9.258790 -0.100040 4 8 0 1.182294 8.323102 4.443768 5 7 0 1.088864 11.261540 5.002185 6 7 0 2.345365 11.047005 5.440392 7 7 0 2.230201 12.965936 4.247782 8 7 0 -0.469171 7.321260 6.504807 9 7 0 3.560803 4.031919 12.060192 10 6 0 2.985825 12.095723 4.963141 11 6 0 1.043381 12.403326 4.290520 12 6 0 0.041192 10.303137 5.229381 13 6 0 0.060698 9.131441 4.219253 14 6 0 -1.251247 8.299385 4.378397 15 6 0 -1.236387 7.070982 3.468107 16 6 0 -1.416645 7.872508 5.805714 17 6 0 -2.172756 7.350932 8.051035 18 6 0 -0.872578 7.022497 7.785892 19 6 0 2.813065 4.542597 11.337330 20 6 0 0.073916 6.393694 8.712177 21 6 0 -0.174362 6.353306 10.086966 22 6 0 0.717543 5.746430 10.949447 23 6 0 1.888263 5.170126 10.448213 24 6 0 2.150212 5.213617 9.076947 25 6 0 1.249524 5.820137 8.221402 26 6 0 0.169082 9.642187 2.794987 27 6 0 1.207087 9.216993 1.972969 28 6 0 1.289284 9.684018 0.674061 29 6 0 0.369479 10.570377 0.144966 30 6 0 -0.666689 11.007054 0.957905 31 6 0 -0.744659 10.537917 2.253325 32 1 0 4.037243 12.242170 5.144372 33 1 0 0.133786 12.770088 3.844093 34 1 0 1.064412 7.914948 5.314809 35 1 0 -2.087828 8.945210 4.109646 36 1 0 -2.732570 7.191884 8.956067 37 1 0 -1.064071 6.817131 10.490085 38 1 0 0.522152 5.721129 12.011683 39 1 0 3.056771 4.769724 8.691772 40 1 0 1.444472 5.849730 7.159635 41 1 0 1.945701 8.532827 2.358636 42 1 0 0.472456 10.911536 -0.874157 43 1 0 -1.409199 11.707146 0.604462 44 1 0 -0.911005 10.826160 5.183047 45 1 0 0.174097 9.901041 6.231356 46 1 0 -0.369884 6.454991 3.699057 47 1 0 -2.138652 6.478011 3.608762 48 1 0 -1.178056 7.372900 2.423905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818813 0.000000 3 F 8.625006 5.410156 0.000000 4 O 4.664154 4.216771 4.771031 0.000000 5 N 5.382774 3.464629 5.612631 2.992487 0.000000 6 N 6.163535 4.751074 5.822070 3.125003 1.347903 7 N 7.502772 4.601704 5.714092 4.763657 2.185575 8 N 2.552345 5.219549 7.417945 2.824695 4.495682 9 N 9.330560 12.580875 13.296253 9.059882 10.401603 10 C 7.340808 5.230065 5.844606 4.213685 2.072642 11 C 6.332957 3.368428 5.543912 4.085463 1.346184 12 C 3.972967 2.918719 5.880387 2.416576 1.437975 13 C 3.996028 2.862498 4.865232 1.400641 2.491471 14 C 2.840355 3.060945 5.793274 2.434534 3.826173 15 C 3.749563 3.990379 5.477055 2.893050 5.031995 16 C 1.734580 4.194313 7.112366 2.968571 4.290545 17 C 1.713662 6.218966 9.489600 5.021339 5.935192 18 C 2.539404 6.260233 8.788104 4.133263 5.437441 19 C 8.174922 11.467678 12.382364 8.029497 9.394207 20 C 3.976436 7.537365 9.529060 4.813568 6.204038 21 C 4.692618 8.592928 10.877553 6.129135 7.179241 22 C 6.063027 9.816740 11.701297 7.012781 8.119375 23 C 6.751547 10.110976 11.320305 6.818578 8.209968 24 C 6.280714 9.233298 10.030048 5.663225 7.369364 25 C 4.968436 7.923022 9.064574 4.532094 6.324401 26 C 5.196109 2.367278 3.612933 2.342020 2.887910 27 C 6.352435 3.616704 2.342119 2.627643 3.656542 28 C 7.498995 4.070733 1.339461 4.009268 4.611009 29 C 7.723532 3.611985 2.343709 4.918395 4.958608 30 C 6.809036 2.344341 3.599312 4.772167 4.416213 31 C 5.508470 1.358189 4.052406 3.662867 3.382554 32 H 8.245893 6.284476 6.279749 4.899048 3.110432 33 H 6.276709 2.707037 5.706305 4.608109 2.128161 34 H 4.198862 4.761288 5.713499 0.969122 3.361251 35 H 2.833429 2.346332 6.086088 3.345497 4.031549 36 H 2.447648 7.109446 10.562898 6.080021 6.840954 37 H 4.415215 8.577335 11.375615 6.623598 7.382747 38 H 6.760817 10.660616 12.741920 8.029906 8.952675 39 H 7.103606 9.694504 9.900806 5.846854 7.722006 40 H 4.904709 7.334323 8.065370 3.682695 5.836843 41 H 6.510422 4.498885 2.587476 2.230370 3.894662 42 H 8.747234 4.499478 2.580170 5.956860 5.918940 43 H 7.236552 2.554079 4.496841 5.736537 5.077288 44 H 3.719161 2.312914 6.376091 3.345704 2.054688 45 H 3.612771 3.890811 6.708417 2.588788 2.049053 46 H 4.228078 4.800600 5.422456 2.540411 5.189316 47 H 3.536843 4.578669 6.415360 3.889765 5.936382 48 H 4.640873 3.726989 4.690214 3.248689 5.187290 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789131 6.651552 0.000000 9 N 9.721650 11.942399 7.610700 0.000000 10 C 1.318243 1.356458 6.091734 10.757493 0.000000 11 C 2.203854 1.314115 5.746153 11.695540 2.078492 12 C 2.430448 3.584104 3.283104 9.918457 3.457617 13 C 3.221842 4.405781 2.963321 9.986800 4.230449 14 C 4.648964 5.823594 2.467790 10.018835 5.718994 15 C 5.703299 6.882995 3.142102 10.299168 6.731287 16 C 4.935951 6.455203 1.300120 8.868123 6.158507 17 C 6.394516 8.085730 2.300849 7.743570 7.658922 18 C 5.661554 7.580892 1.375927 6.846025 6.970854 19 C 8.792039 11.025155 6.468950 1.158634 9.884828 20 C 6.125142 8.232542 2.455159 5.380108 7.419408 21 C 7.068981 9.143570 3.722326 4.820157 8.319598 22 C 7.816367 9.966028 4.862429 3.501060 9.016345 23 C 7.734657 9.966791 5.073000 2.586770 8.902502 24 C 6.876848 9.133766 4.233112 3.505128 8.061329 25 C 6.021216 8.234916 2.855518 4.824524 7.281071 26 C 3.702416 4.172066 4.422310 11.350017 4.319117 27 C 4.082603 4.502900 5.190492 11.583482 4.515764 28 C 5.068624 4.942448 6.532410 12.913171 5.204881 29 C 5.672110 5.102361 7.190804 13.960966 5.690937 30 C 5.400625 4.801300 6.662748 13.776246 5.528832 31 C 4.468201 4.327000 5.338340 12.531546 4.866865 32 H 2.092486 2.143154 6.809839 10.745407 1.076926 33 H 3.226184 2.143893 6.093660 12.474146 3.137063 34 H 3.386207 5.292456 2.029886 8.173743 4.614583 35 H 5.083466 5.901753 3.315729 10.920560 6.032921 36 H 7.280615 8.951912 3.338920 7.695940 8.525909 37 H 7.417243 9.360896 4.060849 5.622464 8.649410 38 H 8.652799 10.755595 5.819693 3.476950 9.817692 39 H 7.105057 9.360029 4.870875 3.484918 8.220582 40 H 5.547890 7.728949 2.501246 5.639038 6.797998 41 H 3.997255 4.827242 4.948761 10.816049 4.534262 42 H 6.587842 5.791760 8.259894 14.972120 6.464779 43 H 6.157820 5.301279 7.411728 14.657549 6.202041 44 H 3.273980 3.914146 3.771815 10.651473 4.104318 45 H 2.579392 4.189953 2.672797 8.938216 3.785605 46 H 5.611721 7.032349 2.938113 9.551447 6.684051 47 H 6.658602 7.847827 3.447508 10.483025 7.723554 48 H 5.917156 6.798882 4.142335 11.246197 6.789012 11 12 13 14 15 11 C 0.000000 12 C 2.509310 0.000000 13 C 3.417013 1.547129 0.000000 14 C 4.702699 2.531718 1.561680 0.000000 15 C 5.857269 3.896296 2.547969 1.528994 0.000000 16 C 5.373626 2.892301 2.506853 1.498937 2.477770 17 C 7.071895 4.645299 4.779234 3.903462 4.685978 18 C 6.696405 4.258323 4.247300 3.658532 4.333356 19 C 10.704222 8.841613 8.905056 8.891503 9.204100 20 C 7.523735 5.235903 5.261349 4.916235 5.447558 21 C 8.466666 6.264484 6.496410 6.126554 6.741829 22 C 9.421346 7.344398 7.562094 7.319318 7.844918 23 C 9.536781 7.549548 7.604732 7.516079 7.880265 24 C 8.707863 6.719743 6.581231 6.570256 6.810136 25 C 7.670249 5.523545 5.328718 5.212410 5.508011 26 C 3.259587 2.525764 1.516951 2.515480 3.006581 27 C 3.943420 3.625361 2.523355 3.559705 3.579297 28 C 4.531433 4.763611 3.792513 4.700384 4.584066 29 C 4.582517 5.102007 4.331940 5.070118 5.086043 30 C 3.997529 4.386583 3.831894 4.401471 4.703013 31 C 3.290441 3.087005 2.547872 3.127873 3.706364 32 H 3.117409 4.442465 5.132776 6.640813 7.573786 33 H 1.077578 2.830803 3.658666 4.710731 5.873547 34 H 4.603819 2.599562 1.920296 2.527238 3.068593 35 H 4.668592 2.762336 2.159366 1.090498 2.156214 36 H 7.948853 5.591228 5.831092 4.937200 5.689542 37 H 8.607063 6.406937 6.778235 6.291649 7.028678 38 H 10.224471 8.199130 8.518517 8.249812 8.826509 39 H 9.038619 7.190307 6.928524 7.044340 7.142386 40 H 7.165355 5.052515 4.618474 4.582903 4.722907 41 H 4.418950 3.873284 2.715414 3.788721 3.673364 42 H 5.406041 6.148928 5.411202 6.114230 6.043613 43 H 4.481834 5.046261 4.675635 5.087275 5.452003 44 H 2.665273 1.087372 2.178343 2.673541 4.141046 45 H 3.283889 1.087795 2.157244 2.833790 4.199316 46 H 6.142461 4.161622 2.760324 2.154087 1.087939 47 H 6.760139 4.691451 3.500076 2.167309 1.088797 48 H 5.807256 4.235983 2.801830 2.164202 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425946 0.000000 18 C 2.222529 1.366980 0.000000 19 C 7.718648 6.598855 5.687405 0.000000 20 C 3.585553 2.530009 1.466031 4.221484 0.000000 21 C 4.709603 3.022226 2.496050 3.710363 1.397611 22 C 5.960953 4.396482 3.763631 2.447626 2.416316 23 C 6.306987 5.195599 4.259281 1.428138 2.793348 24 C 5.522060 4.930382 3.751817 2.449279 2.415916 25 C 4.142009 3.752913 2.477630 3.712919 1.397098 26 C 3.835461 6.193552 5.732099 10.294079 6.750918 27 C 4.835447 7.200584 6.552167 10.588692 7.394054 28 C 6.077621 8.476365 7.895282 11.935720 8.770101 29 C 6.520184 8.906947 8.515509 12.945047 9.535677 30 C 5.821431 8.120835 7.908255 12.713392 9.053194 31 C 4.491707 6.768292 6.556206 11.450782 7.717605 32 H 7.019701 8.422409 7.637339 9.956644 7.914661 33 H 5.498917 7.237800 7.041687 11.446342 8.022483 34 H 2.529512 4.276015 3.264146 7.120484 3.851936 35 H 2.116086 4.252468 4.323013 9.779630 5.689171 36 H 3.481327 1.075998 2.203990 6.591145 2.927960 37 H 4.814714 2.731866 2.718733 4.574222 2.152968 38 H 6.848461 5.060190 4.636393 2.663075 3.397057 39 H 6.161822 5.866953 4.619024 2.666450 3.396340 40 H 3.756425 4.016534 2.671385 4.586368 2.141194 41 H 4.860426 7.124744 6.299119 9.863630 6.960385 42 H 7.577933 9.966649 9.588023 13.970048 10.605071 43 H 6.462006 8.660893 8.591090 13.577655 9.806500 44 H 3.060628 4.679164 4.609136 9.551285 5.750789 45 H 2.612773 3.914334 3.434841 7.857992 4.297208 46 H 2.746464 4.795078 4.156558 8.493034 5.033099 47 H 2.700465 4.527356 4.398616 9.380623 5.563040 48 H 3.426830 5.714412 5.382100 10.168028 6.486035 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405169 1.397836 0.000000 24 C 2.778970 2.417165 1.396739 0.000000 25 C 2.406667 2.780407 2.406073 1.382412 0.000000 26 C 8.006725 9.053891 9.029218 7.937262 6.724686 27 C 8.714704 9.636474 9.416523 8.208716 7.112198 28 C 10.091515 11.018850 10.782766 9.556892 8.479005 29 C 10.813085 11.837586 11.731424 10.566275 9.411062 30 C 10.258631 11.376343 11.430812 10.364251 9.128767 31 C 8.899559 10.035882 10.144045 9.126351 7.864615 32 H 8.766161 9.322765 9.097398 8.272037 7.647353 33 H 8.957875 10.007928 10.220177 9.410048 8.289001 34 H 5.171728 6.047474 5.879168 4.757083 3.587588 35 H 6.790263 8.055134 8.380811 7.520629 6.149028 36 H 2.920029 4.238653 5.259857 5.269697 4.275335 37 H 1.081305 2.128747 3.380925 3.860031 3.390227 38 H 2.142269 1.080353 2.148093 3.394234 3.860712 39 H 3.859342 3.394560 2.147282 1.080393 2.142605 40 H 3.382822 3.860282 3.387264 2.139812 1.079922 41 H 8.304943 9.114518 8.760840 7.496312 6.497337 42 H 11.888736 12.904883 12.773580 11.589030 10.452530 43 H 10.959302 12.127320 12.268061 11.252481 9.987165 44 H 6.678135 7.855393 8.218795 7.485596 6.241775 45 H 5.251055 6.310033 6.565197 5.828754 4.665899 46 H 6.391709 7.365644 7.231957 6.067421 4.845320 47 H 6.770607 7.910672 8.043923 7.063576 5.760988 48 H 7.795478 8.883894 8.868148 7.746150 6.474194 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398944 1.382761 0.000000 29 C 2.815015 2.423804 1.382611 0.000000 30 C 2.436442 2.783111 2.378407 1.387516 0.000000 31 C 1.389480 2.373341 2.712958 2.384855 1.379957 32 H 5.219405 5.217209 5.837731 6.421950 6.417086 33 H 3.299339 4.156629 4.572539 4.310200 3.475505 34 H 3.183468 3.589370 4.971591 5.853333 5.616088 35 H 2.703285 3.936461 4.873804 4.939455 4.025458 36 H 7.237574 8.269560 9.538221 9.933400 9.099120 37 H 8.289520 9.135577 10.493410 11.097901 10.419973 38 H 10.022317 10.652042 12.034727 12.820198 12.310173 39 H 8.176289 8.266913 9.568594 10.673191 10.610426 40 H 5.921106 6.188402 7.535816 8.523245 8.337652 41 H 2.139499 1.078134 2.143342 3.396530 3.861143 42 H 3.894343 3.393712 2.137987 1.079632 2.159450 43 H 3.399033 3.862463 3.373381 2.160342 1.079987 44 H 2.875971 4.168973 5.145553 5.204549 4.236065 45 H 3.446108 4.434958 5.672237 6.126200 5.453391 46 H 3.356492 3.618684 4.725468 5.487679 5.321962 47 H 3.999984 4.622965 5.535493 5.919126 5.450316 48 H 2.664985 3.048431 3.806702 4.220460 3.951927 31 32 33 34 35 31 C 0.000000 32 H 5.842022 0.000000 33 H 2.878333 4.148059 0.000000 34 H 4.418754 5.252773 5.157660 0.000000 35 H 2.790474 7.032574 4.431228 3.528523 0.000000 36 H 7.750773 9.266325 8.091023 5.310240 5.194001 37 H 9.043810 9.166848 9.002320 5.702554 6.803440 38 H 10.955903 10.101475 10.795749 7.067886 8.924622 39 H 9.443332 8.329635 9.800493 5.026511 8.055896 40 H 7.130447 7.186587 7.784734 2.795166 5.600141 41 H 3.357009 5.088624 4.841900 3.146014 4.416498 42 H 3.376700 7.120461 5.082400 6.901684 5.937995 43 H 2.127782 7.110608 3.742440 6.533520 4.513883 44 H 2.948564 5.147012 2.581326 3.520623 2.464767 45 H 4.132125 4.646107 3.732570 2.361628 3.245238 46 H 4.347514 7.416410 6.336811 2.607552 3.053049 47 H 4.501473 8.586344 6.693997 3.903204 2.518043 48 H 3.199103 7.636103 5.733019 3.698621 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.297289 0.000000 38 H 4.700332 2.456132 0.000000 39 H 6.281176 4.940359 4.283839 0.000000 40 H 4.740910 4.280252 4.940606 2.472522 0.000000 41 H 8.198198 8.838711 10.154480 7.450103 5.522666 42 H 10.988235 12.176661 13.892000 11.657939 9.545078 43 H 9.585834 11.034351 13.026404 11.553237 9.242459 44 H 5.546327 6.652848 8.645551 8.045795 5.849789 45 H 4.817914 5.401883 7.141778 6.379175 4.346111 46 H 5.810460 6.836015 8.392498 6.285641 3.953963 47 H 5.427341 6.972972 8.846572 7.466435 5.083524 48 H 6.717025 8.086108 9.876464 7.999777 5.623597 41 42 43 44 45 41 H 0.000000 42 H 4.275471 0.000000 43 H 4.940524 2.521891 0.000000 44 H 4.625737 6.213773 4.689113 0.000000 45 H 4.473092 7.183205 6.118069 1.769814 0.000000 46 H 3.387634 6.440855 6.183997 4.647812 4.310883 47 H 4.739939 6.824265 6.074682 4.784547 4.893255 48 H 3.332799 5.111101 4.706324 4.428226 4.766183 46 47 48 46 H 0.000000 47 H 1.771221 0.000000 48 H 1.766836 1.768461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395153 0.0704342 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3124797052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2726771065 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000174 -0.000012 -0.000022 Rot= 1.000000 -0.000000 0.000002 -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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002134 -0.000001605 0.000000216 2 9 0.000001829 -0.000001442 -0.000001767 3 9 0.000002374 0.000001180 0.000000809 4 8 -0.000000638 -0.000000169 0.000002490 5 7 -0.000003489 -0.000001769 0.000000693 6 7 -0.000001511 0.000000239 0.000000490 7 7 0.000000240 0.000000696 0.000001909 8 7 0.000000197 0.000000912 -0.000005470 9 7 -0.000002384 0.000000129 -0.000000094 10 6 -0.000002958 0.000004224 0.000000254 11 6 0.000002825 -0.000000518 0.000002576 12 6 0.000000039 0.000000922 0.000000298 13 6 0.000000161 0.000000632 -0.000001597 14 6 0.000001181 -0.000003261 -0.000000827 15 6 0.000001568 0.000000783 -0.000000597 16 6 -0.000000535 0.000000439 -0.000001249 17 6 -0.000003369 -0.000002198 -0.000000514 18 6 -0.000003153 0.000000618 0.000001277 19 6 -0.000000429 0.000001646 0.000001189 20 6 -0.000001542 -0.000001160 0.000000174 21 6 -0.000000411 -0.000000601 0.000001728 22 6 -0.000002375 -0.000000615 -0.000000836 23 6 0.000000049 -0.000001186 0.000002006 24 6 0.000000975 0.000000059 0.000000805 25 6 0.000000028 -0.000001668 -0.000001506 26 6 -0.000000596 -0.000000380 0.000001935 27 6 0.000000474 0.000001198 0.000002898 28 6 0.000003580 0.000000991 -0.000001032 29 6 0.000000401 0.000001885 -0.000000935 30 6 0.000001227 -0.000000554 0.000002884 31 6 -0.000000718 -0.000000263 0.000000203 32 1 -0.000000878 0.000001931 0.000002911 33 1 -0.000002834 0.000000660 -0.000000222 34 1 0.000001081 0.000001306 -0.000002858 35 1 0.000001044 -0.000000782 -0.000001320 36 1 -0.000000308 -0.000002643 -0.000002089 37 1 -0.000002638 -0.000000735 -0.000000961 38 1 -0.000002214 -0.000000996 0.000000158 39 1 0.000001060 0.000000479 0.000000363 40 1 0.000000637 0.000001087 -0.000001248 41 1 0.000002536 0.000000597 0.000001310 42 1 0.000002783 0.000001053 -0.000000001 43 1 0.000000107 0.000000872 -0.000001361 44 1 -0.000001749 0.000000053 -0.000000445 45 1 -0.000000407 -0.000000630 0.000001611 46 1 0.000002097 -0.000000315 -0.000000933 47 1 0.000002465 -0.000000377 -0.000001585 48 1 0.000002044 -0.000000723 -0.000001740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004159 RMS 0.000000818 Search for a local minimum. Step number 274 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 DE= -5.23D-10 DEPred=-9.07D-10 R= 5.77D-01 Trust test= 5.77D-01 RLast= 4.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00122 0.00176 0.00276 0.00285 0.00486 Eigenvalues --- 0.00604 0.00731 0.00770 0.01006 0.01236 Eigenvalues --- 0.01357 0.01518 0.01751 0.01841 0.01857 Eigenvalues --- 0.01942 0.02001 0.02031 0.02118 0.02139 Eigenvalues --- 0.02174 0.02187 0.02218 0.02248 0.02320 Eigenvalues --- 0.02362 0.02407 0.02484 0.02557 0.02796 Eigenvalues --- 0.02926 0.03397 0.03808 0.04232 0.04514 Eigenvalues --- 0.04636 0.04697 0.04836 0.05019 0.05241 Eigenvalues --- 0.05403 0.05502 0.05637 0.06248 0.06843 Eigenvalues --- 0.07472 0.07968 0.08249 0.08863 0.10563 Eigenvalues --- 0.11543 0.12334 0.12612 0.12947 0.13065 Eigenvalues --- 0.13726 0.13910 0.14385 0.14491 0.14887 Eigenvalues --- 0.15114 0.15381 0.15554 0.15801 0.16335 Eigenvalues --- 0.16963 0.17522 0.18499 0.18820 0.19125 Eigenvalues --- 0.20167 0.20325 0.20870 0.21281 0.21592 Eigenvalues --- 0.22263 0.22401 0.22642 0.23246 0.23502 Eigenvalues --- 0.23589 0.24209 0.25076 0.25765 0.26504 Eigenvalues --- 0.27319 0.28383 0.28741 0.29373 0.30015 Eigenvalues --- 0.31135 0.32487 0.33580 0.35069 0.35343 Eigenvalues --- 0.35866 0.36810 0.36969 0.38655 0.40357 Eigenvalues --- 0.40788 0.41112 0.41445 0.42094 0.42406 Eigenvalues --- 0.43050 0.43791 0.44041 0.44593 0.45123 Eigenvalues --- 0.45528 0.46132 0.47120 0.47286 0.48097 Eigenvalues --- 0.48474 0.48610 0.48746 0.49205 0.50003 Eigenvalues --- 0.51074 0.51905 0.52620 0.53387 0.53933 Eigenvalues --- 0.55000 0.56018 0.57164 0.58683 0.58921 Eigenvalues --- 0.60415 0.62375 0.63110 0.63898 0.66145 Eigenvalues --- 0.69892 0.73657 1.31183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 274 273 272 271 270 269 268 267 266 265 RFO step: Lambda=-5.38549172D-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: 0.97861 0.02139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00000 -0.00000 3.23835 R3 2.56661 -0.00000 -0.00000 -0.00001 -0.00001 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83138 -0.00000 -0.00000 0.00000 0.00000 1.83138 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 -0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 0.00000 -0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60012 0.00000 0.00000 0.00001 0.00001 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00001 0.00001 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 -0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05563 0.00000 0.00000 0.00001 0.00001 2.05564 R21 2.95115 -0.00000 -0.00000 -0.00000 -0.00000 2.95114 R22 2.86662 -0.00000 -0.00000 -0.00001 -0.00001 2.86661 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 -0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 0.00000 -0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 -0.00000 -0.00000 -0.00000 2.69879 R33 2.64110 0.00000 0.00000 0.00000 0.00000 2.64110 R34 2.64013 0.00000 0.00000 0.00001 0.00001 2.64014 R35 2.61006 -0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 -0.00000 0.00001 0.00001 2.04338 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63945 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 0.00000 0.00001 0.00001 2.61239 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00001 0.00001 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62574 -0.00000 -0.00000 -0.00000 -0.00001 2.62573 R45 2.61304 0.00000 0.00000 0.00001 0.00001 2.61305 R46 2.03738 0.00000 0.00000 0.00001 0.00001 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62202 0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60774 -0.00000 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1.92570 0.00000 -0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 -0.00000 0.00000 0.00000 1.90079 A21 1.92039 -0.00000 -0.00000 -0.00001 -0.00001 1.92038 A22 1.92719 0.00000 -0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90327 0.00000 0.00000 0.00001 0.00001 1.90328 A25 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A26 1.91250 -0.00000 0.00000 -0.00000 -0.00000 1.91250 A27 1.93823 -0.00000 -0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 -0.00000 0.00000 0.00000 1.91927 A29 1.87950 -0.00000 -0.00000 -0.00001 -0.00001 1.87949 A30 1.91684 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A33 1.91372 0.00000 0.00000 -0.00000 -0.00000 1.91372 A34 1.93112 -0.00000 -0.00000 0.00000 0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00001 0.00001 1.92709 A36 1.90100 -0.00000 -0.00000 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2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 -0.00000 0.00000 0.00000 2.08816 A62 2.10171 0.00000 0.00000 -0.00000 -0.00000 2.10171 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07834 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 -0.00000 0.00001 0.00001 2.09773 A66 2.10060 -0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00001 0.00001 2.08741 A71 2.10555 -0.00000 -0.00000 -0.00001 -0.00001 2.10554 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A73 2.07432 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0.00001 -0.95341 D7 -3.03072 0.00000 0.00000 0.00001 0.00001 -3.03070 D8 0.00644 0.00000 0.00000 0.00001 0.00001 0.00644 D9 3.07639 0.00000 0.00000 0.00004 0.00004 3.07643 D10 -0.00874 -0.00000 0.00000 -0.00001 -0.00001 -0.00874 D11 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14109 D12 -3.07208 -0.00000 -0.00000 -0.00004 -0.00004 -3.07213 D13 0.07874 -0.00000 -0.00000 -0.00003 -0.00003 0.07871 D14 -1.41112 -0.00000 -0.00000 -0.00001 -0.00001 -1.41113 D15 2.73448 0.00000 -0.00000 -0.00001 -0.00001 2.73447 D16 0.68390 -0.00000 -0.00000 -0.00001 -0.00001 0.68389 D17 1.64415 0.00000 -0.00000 0.00003 0.00003 1.64417 D18 -0.49344 0.00000 -0.00000 0.00003 0.00003 -0.49341 D19 -2.54402 -0.00000 -0.00000 0.00003 0.00003 -2.54399 D20 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D21 3.13088 -0.00000 -0.00000 -0.00002 -0.00002 3.13087 D22 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D23 -3.13573 0.00000 0.00000 0.00001 0.00001 -3.13572 D24 0.00668 -0.00000 -0.00000 0.00000 0.00000 0.00668 D25 3.13850 -0.00000 -0.00000 -0.00001 -0.00001 3.13849 D26 -0.00522 0.00000 0.00000 0.00002 0.00002 -0.00520 D27 -3.14128 0.00000 0.00000 0.00002 0.00002 -3.14126 D28 0.01032 0.00000 0.00000 -0.00001 -0.00001 0.01031 D29 3.14081 -0.00000 0.00000 -0.00001 -0.00001 3.14079 D30 1.20654 -0.00000 0.00000 0.00001 0.00001 1.20655 D31 -2.96046 0.00000 -0.00000 0.00001 0.00001 -2.96045 D32 -0.85146 0.00000 0.00000 0.00002 0.00002 -0.85144 D33 -2.96094 -0.00000 0.00000 0.00001 0.00001 -2.96093 D34 -0.84475 0.00000 0.00000 0.00001 0.00001 -0.84474 D35 1.26424 -0.00000 0.00000 0.00002 0.00002 1.26426 D36 -0.87820 -0.00000 0.00000 0.00001 0.00001 -0.87819 D37 1.23799 0.00000 -0.00000 0.00001 0.00001 1.23800 D38 -2.93620 0.00000 0.00000 0.00002 0.00002 -2.93618 D39 -0.96037 0.00000 0.00000 0.00001 0.00002 -0.96035 D40 1.16493 0.00000 0.00000 0.00002 0.00002 1.16495 D41 -3.05620 0.00000 0.00000 0.00002 0.00002 -3.05618 D42 -3.07240 -0.00000 0.00000 0.00002 0.00002 -3.07239 D43 -0.94711 0.00000 0.00000 0.00002 0.00002 -0.94709 D44 1.11495 0.00000 0.00000 0.00002 0.00002 1.11497 D45 1.08631 -0.00000 0.00000 0.00001 0.00001 1.08632 D46 -3.07158 -0.00000 0.00000 0.00001 0.00001 -3.07157 D47 -1.00952 -0.00000 0.00000 0.00001 0.00001 -1.00951 D48 0.06412 -0.00000 -0.00000 -0.00000 -0.00000 0.06411 D49 -3.07966 -0.00000 -0.00000 0.00002 0.00002 -3.07964 D50 2.15693 -0.00000 -0.00000 -0.00001 -0.00001 2.15691 D51 -0.98685 -0.00000 -0.00000 0.00001 0.00001 -0.98684 D52 -2.02271 0.00000 -0.00000 -0.00000 -0.00000 -2.02271 D53 1.11669 0.00000 -0.00000 0.00002 0.00002 1.11672 D54 1.01118 0.00000 -0.00000 0.00001 0.00001 1.01119 D55 3.10838 0.00000 -0.00000 0.00000 0.00000 3.10838 D56 -1.07533 0.00000 -0.00000 0.00001 0.00000 -1.07533 D57 -1.11554 -0.00000 -0.00000 0.00000 0.00000 -1.11553 D58 0.98166 -0.00000 -0.00000 0.00000 0.00000 0.98166 D59 3.08114 -0.00000 -0.00000 0.00000 0.00000 3.08114 D60 3.08637 -0.00000 -0.00000 -0.00000 -0.00000 3.08637 D61 -1.09962 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 -0.01094 D80 3.11004 -0.00000 0.00000 -0.00001 -0.00001 3.11004 D81 -3.13319 -0.00000 -0.00000 -0.00002 -0.00002 -3.13321 D82 0.00073 0.00000 -0.00000 0.00001 0.00001 0.00074 D83 0.00780 -0.00000 -0.00000 -0.00001 -0.00001 0.00779 D84 -3.14147 0.00000 0.00000 0.00002 0.00002 -3.14145 D85 0.00614 0.00000 0.00000 0.00002 0.00002 0.00616 D86 3.13792 0.00000 -0.00000 0.00002 0.00002 3.13794 D87 -3.11501 0.00000 0.00000 0.00001 0.00001 -3.11500 D88 0.01677 0.00000 -0.00000 0.00001 0.00001 0.01678 D89 3.14087 -0.00000 -0.00000 0.00001 0.00001 3.14087 D90 0.00188 -0.00000 -0.00000 -0.00001 -0.00001 0.00188 D91 0.00900 0.00000 -0.00000 0.00001 0.00001 0.00901 D92 -3.12999 -0.00000 -0.00000 -0.00000 -0.00000 -3.12999 D93 3.13924 -0.00000 0.00000 -0.00002 -0.00002 3.13922 D94 0.00004 -0.00000 0.00000 -0.00002 -0.00002 0.00002 D95 -0.00496 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D96 3.13902 -0.00000 -0.00000 -0.00001 -0.00001 3.13901 D97 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D98 -3.13377 -0.00000 -0.00000 -0.00001 -0.00001 -3.13378 D99 3.13924 0.00000 0.00000 0.00001 0.00001 3.13926 D100 0.00541 -0.00000 -0.00000 -0.00001 -0.00001 0.00540 D101 3.13456 -0.00000 -0.00000 0.00001 0.00001 3.13457 D102 -0.01707 0.00000 0.00000 0.00001 0.00001 -0.01706 D103 -0.00495 -0.00000 -0.00000 -0.00002 -0.00002 -0.00497 D104 3.12660 -0.00000 0.00000 -0.00001 -0.00001 3.12659 D105 0.03258 0.00000 0.00000 -0.00002 -0.00002 0.03256 D106 -3.13461 -0.00000 0.00000 -0.00002 -0.00002 -3.13463 D107 -3.11113 0.00000 0.00000 -0.00000 -0.00000 -3.11113 D108 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13948 0.00000 0.00000 0.00003 0.00003 -3.13946 D110 -0.00048 0.00000 0.00000 0.00002 0.00002 -0.00046 D111 0.01225 0.00000 0.00000 0.00002 0.00002 0.01228 D112 -3.13193 0.00000 -0.00000 0.00001 0.00001 -3.13191 D113 -3.13797 -0.00000 -0.00000 -0.00001 -0.00001 -3.13798 D114 -0.00492 -0.00000 -0.00000 -0.00002 -0.00003 -0.00495 D115 0.00621 -0.00000 -0.00000 -0.00001 -0.00001 0.00621 D116 3.13926 -0.00000 -0.00000 -0.00002 -0.00002 3.13925 D117 -0.00626 -0.00000 -0.00000 -0.00001 -0.00001 -0.00627 D118 3.12994 0.00000 0.00000 0.00000 0.00000 3.12994 D119 -3.13917 -0.00000 -0.00000 0.00000 0.00000 -3.13916 D120 -0.00297 0.00000 0.00000 0.00001 0.00001 -0.00296 D121 3.11709 0.00000 0.00000 0.00001 0.00001 3.11710 D122 0.00081 0.00000 0.00000 0.00001 0.00001 0.00082 D123 -0.01924 -0.00000 -0.00000 0.00001 0.00001 -0.01924 D124 -3.13552 0.00000 -0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.445350D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905002 8.064260 6.675678 2 9 0 -1.752079 11.004206 3.035842 3 9 0 2.296311 9.258757 -0.100033 4 8 0 1.182294 8.323115 4.443775 5 7 0 1.088855 11.261552 5.002158 6 7 0 2.345363 11.047041 5.440356 7 7 0 2.230155 12.965986 4.247779 8 7 0 -0.469178 7.321278 6.504814 9 7 0 3.560768 4.031831 12.060163 10 6 0 2.985801 12.095782 4.963123 11 6 0 1.043349 12.403345 4.290510 12 6 0 0.041193 10.303146 5.229379 13 6 0 0.060694 9.131444 4.219255 14 6 0 -1.251243 8.299377 4.378398 15 6 0 -1.236355 7.070962 3.468127 16 6 0 -1.416654 7.872525 5.805720 17 6 0 -2.172763 7.350940 8.051046 18 6 0 -0.872585 7.022506 7.785902 19 6 0 2.813056 4.542560 11.337312 20 6 0 0.073909 6.393690 8.712179 21 6 0 -0.174333 6.353352 10.086976 22 6 0 0.717570 5.746461 10.949449 23 6 0 1.888262 5.170110 10.448203 24 6 0 2.150185 5.213562 9.076929 25 6 0 1.249486 5.820078 8.221386 26 6 0 0.169077 9.642177 2.794991 27 6 0 1.207089 9.216987 1.972982 28 6 0 1.289291 9.684006 0.674069 29 6 0 0.369495 10.570376 0.144971 30 6 0 -0.666672 11.007058 0.957911 31 6 0 -0.744653 10.537911 2.253325 32 1 0 4.037216 12.242256 5.144367 33 1 0 0.133742 12.770097 3.844091 34 1 0 1.064412 7.914954 5.314812 35 1 0 -2.087824 8.945193 4.109625 36 1 0 -2.732574 7.191866 8.956075 37 1 0 -1.064017 6.817227 10.490102 38 1 0 0.522200 5.721187 12.011691 39 1 0 3.056727 4.769638 8.691743 40 1 0 1.444413 5.849651 7.159610 41 1 0 1.945707 8.532822 2.358652 42 1 0 0.472490 10.911540 -0.874151 43 1 0 -1.409174 11.707159 0.604461 44 1 0 -0.911010 10.826160 5.183054 45 1 0 0.174119 9.901057 6.231358 46 1 0 -0.369848 6.454984 3.699101 47 1 0 -2.138614 6.477983 3.608776 48 1 0 -1.178010 7.372858 2.423918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818809 0.000000 3 F 8.625006 5.410153 0.000000 4 O 4.664160 4.216760 4.771022 0.000000 5 N 5.382772 3.464612 5.612619 2.992479 0.000000 6 N 6.163549 4.751058 5.822051 3.125008 1.347903 7 N 7.502763 4.601691 5.714140 4.763683 2.185577 8 N 2.552343 5.219536 7.417935 2.824698 4.495686 9 N 9.330560 12.580888 13.296240 9.059892 10.401666 10 C 7.340816 5.230053 5.844627 4.213713 2.072647 11 C 6.332943 3.368412 5.543935 4.085471 1.346182 12 C 3.972965 2.918718 5.880386 2.416569 1.437974 13 C 3.996029 2.862490 4.865228 1.400640 2.491468 14 C 2.840369 3.060947 5.793263 2.434531 3.826175 15 C 3.749587 3.990394 5.477037 2.893033 5.031987 16 C 1.734580 4.194301 7.112361 2.968579 4.290547 17 C 1.713661 6.218971 9.489599 5.021349 5.935213 18 C 2.539402 6.260233 8.788099 4.133270 5.437461 19 C 8.174924 11.467682 12.382342 8.029498 9.394248 20 C 3.976436 7.537366 9.529048 4.813572 6.204067 21 C 4.692623 8.592917 10.877528 6.129121 7.179237 22 C 6.063030 9.816732 11.701269 7.012768 8.119381 23 C 6.751550 10.110977 11.320284 6.818577 8.210001 24 C 6.280716 9.233307 10.030034 5.663237 7.369420 25 C 4.968434 7.923032 9.064567 4.532114 6.324465 26 C 5.196105 2.367271 3.612935 2.342012 2.887898 27 C 6.352434 3.616697 2.342123 2.627630 3.656520 28 C 7.498999 4.070728 1.339462 4.009258 4.610985 29 C 7.723541 3.611982 2.343713 4.918388 4.958576 30 C 6.809041 2.344336 3.599315 4.772156 4.416173 31 C 5.508472 1.358186 4.052406 3.662857 3.382528 32 H 8.245905 6.284471 6.279789 4.899089 3.110439 33 H 6.276683 2.707021 5.706341 4.608115 2.128161 34 H 4.198868 4.761282 5.713487 0.969122 3.361260 35 H 2.833452 2.346331 6.086064 3.345491 4.031554 36 H 2.447655 7.109464 10.562898 6.080031 6.840989 37 H 4.415217 8.577308 11.375581 6.623570 7.382710 38 H 6.760824 10.660605 12.741889 8.029888 8.952669 39 H 7.103609 9.694518 9.900796 5.846874 7.722079 40 H 4.904700 7.334334 8.065367 3.682729 5.836924 41 H 6.510426 4.498883 2.587477 2.230362 3.894649 42 H 8.747249 4.499482 2.580169 5.956853 5.918904 43 H 7.236566 2.554083 4.496844 5.736531 5.077249 44 H 3.719143 2.312924 6.376101 3.345698 2.054690 45 H 3.612787 3.890822 6.708409 2.588778 2.049053 46 H 4.228094 4.800614 5.422450 2.540393 5.189303 47 H 3.536879 4.578685 6.415336 3.889752 5.936380 48 H 4.640905 3.727022 4.690187 3.248668 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262269 0.000000 8 N 4.789157 6.651566 0.000000 9 N 9.721740 11.942487 7.610706 0.000000 10 C 1.318245 1.356455 6.091763 10.757597 0.000000 11 C 2.203848 1.314115 5.746154 11.695605 2.078491 12 C 2.430451 3.584105 3.283100 9.918488 3.457623 13 C 3.221850 4.405802 2.963316 9.986812 4.230472 14 C 4.648977 5.823610 2.467782 10.018828 5.719015 15 C 5.703297 6.883012 3.142083 10.299117 6.731302 16 C 4.935972 6.455211 1.300122 8.868130 6.158530 17 C 6.394555 8.085745 2.300852 7.743571 7.658954 18 C 5.661595 7.580914 1.375932 6.846026 6.970893 19 C 8.792104 11.025214 6.468954 1.158634 9.884902 20 C 6.125195 8.232578 2.455162 5.380109 7.419461 21 C 7.068993 9.143561 3.722325 4.820157 8.319604 22 C 7.816391 9.966034 4.862428 3.501060 9.016366 23 C 7.734714 9.966836 5.073004 2.586769 8.902563 24 C 6.876935 9.133847 4.233120 3.505128 8.061427 25 C 6.021313 8.235002 2.855526 4.824528 7.281176 26 C 3.702408 4.172091 4.422298 11.350021 4.319133 27 C 4.082579 4.502928 5.190480 11.583474 4.515775 28 C 5.068594 4.942471 6.532402 12.913165 5.204882 29 C 5.672070 5.102357 7.190800 13.960967 5.690915 30 C 5.400580 4.801275 6.662740 13.776250 5.528798 31 C 4.468174 4.326994 5.338331 12.531553 4.866853 32 H 2.092490 2.143157 6.809876 10.745525 1.076929 33 H 3.226181 2.143894 6.093651 12.474199 3.137064 34 H 3.386232 5.292489 2.029890 8.173751 4.614623 35 H 5.083479 5.901763 3.315727 10.920567 6.032938 36 H 7.280666 8.951938 3.338921 7.695931 8.525953 37 H 7.417219 9.360844 4.060840 5.622470 8.649374 38 H 8.652808 10.755582 5.819692 3.476948 9.817693 39 H 7.105164 9.360136 4.870886 3.484921 8.220708 40 H 5.548009 7.729060 2.501254 5.639048 6.798131 41 H 3.997240 4.827282 4.948754 10.816038 4.534286 42 H 6.587793 5.791744 8.259893 14.972119 6.464745 43 H 6.157775 5.301239 7.411728 14.657561 6.201997 44 H 3.273982 3.914142 3.771799 10.651496 4.104320 45 H 2.579392 4.189947 2.672802 8.938243 3.785603 46 H 5.611714 7.032369 2.938087 9.551375 6.684066 47 H 6.658606 7.847844 3.447492 10.482966 7.723572 48 H 5.917151 6.798907 4.142320 11.246142 6.789028 11 12 13 14 15 11 C 0.000000 12 C 2.509309 0.000000 13 C 3.417020 1.547132 0.000000 14 C 4.702705 2.531728 1.561678 0.000000 15 C 5.857275 3.896299 2.547963 1.528992 0.000000 16 C 5.373622 2.892301 2.506852 1.498937 2.477772 17 C 7.071903 4.645312 4.779241 3.903470 4.685979 18 C 6.696417 4.258332 4.247304 3.658532 4.333342 19 C 10.704262 8.841629 8.905060 8.891495 9.204055 20 C 7.523758 5.235915 5.261353 4.916230 5.447529 21 C 8.466651 6.264468 6.496397 6.126549 6.741811 22 C 9.421343 7.344390 7.562084 7.319311 7.844891 23 C 9.536811 7.549559 7.604733 7.516072 7.880224 24 C 8.707920 6.719773 6.581244 6.570247 6.810084 25 C 7.670312 5.523583 5.328735 5.212401 5.507957 26 C 3.259598 2.525763 1.516945 2.515471 3.006575 27 C 3.943429 3.625352 2.523348 3.559695 3.579287 28 C 4.531439 4.763605 3.792508 4.700379 4.584064 29 C 4.582505 5.102000 4.331937 5.070122 5.086061 30 C 3.997500 4.386571 3.831887 4.401476 4.703039 31 C 3.290428 3.087000 2.547865 3.127876 3.706380 32 H 3.117412 4.442474 5.132807 6.640843 7.573811 33 H 1.077581 2.830801 3.658672 4.710733 5.873555 34 H 4.603835 2.599565 1.920298 2.527234 3.068566 35 H 4.668595 2.762354 2.159360 1.090498 2.156214 36 H 7.948875 5.591253 5.831104 4.937211 5.689540 37 H 8.607012 6.406896 6.778207 6.291641 7.028671 38 H 10.224455 8.199114 8.518503 8.249807 8.826488 39 H 9.038696 7.190349 6.928543 7.044331 7.142325 40 H 7.165437 5.052566 4.618498 4.582887 4.722834 41 H 4.418968 3.873280 2.715413 3.788715 3.673349 42 H 5.406023 6.148922 5.411202 6.114239 6.043638 43 H 4.481797 5.046255 4.675634 5.087290 5.452042 44 H 2.665270 1.087374 2.178343 2.673549 4.141055 45 H 3.283884 1.087798 2.157250 2.833813 4.199324 46 H 6.142467 4.161617 2.760320 2.154086 1.087940 47 H 6.760146 4.691459 3.500071 2.167308 1.088797 48 H 5.807272 4.235995 2.801829 2.164207 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222535 1.366980 0.000000 19 C 7.718654 6.598859 5.687407 0.000000 20 C 3.585559 2.530012 1.466032 4.221485 0.000000 21 C 4.709607 3.022237 2.496050 3.710364 1.397612 22 C 5.960957 4.396490 3.763631 2.447626 2.416316 23 C 6.306994 5.195605 4.259284 1.428137 2.793351 24 C 5.522068 4.930386 3.751822 2.449280 2.415920 25 C 4.142015 3.752912 2.477633 3.712923 1.397101 26 C 3.835453 6.193552 5.732095 10.294074 6.750913 27 C 4.835441 7.200583 6.552162 10.588677 7.394043 28 C 6.077619 8.476368 7.895280 11.935706 8.770093 29 C 6.520185 8.906956 8.515513 12.945040 9.535676 30 C 5.821428 8.120842 7.908256 12.713387 9.053192 31 C 4.491702 6.768298 6.556207 11.450780 7.717604 32 H 7.019732 8.422446 7.637384 9.956729 7.914721 33 H 5.498902 7.237796 7.041687 11.446372 8.022495 34 H 2.529522 4.276025 3.264154 7.120484 3.851940 35 H 2.116087 4.252488 4.323024 9.779635 5.689179 36 H 3.481333 1.075998 2.203985 6.591140 2.927955 37 H 4.814711 2.731879 2.718729 4.574228 2.152968 38 H 6.848466 5.060201 4.636394 2.663074 3.397058 39 H 6.161832 5.866957 4.619032 2.666454 3.396346 40 H 3.756426 4.016527 2.671387 4.586379 2.141198 41 H 4.860427 7.124746 6.299116 9.863611 6.960375 42 H 7.577939 9.966663 9.588030 13.970039 10.605072 43 H 6.462010 8.660909 8.591099 13.577658 9.806507 44 H 3.060613 4.679162 4.609130 9.551293 5.750790 45 H 2.612790 3.914361 3.434859 7.858005 4.297225 46 H 2.746465 4.795067 4.156532 8.492968 5.033053 47 H 2.700470 4.527359 4.398603 9.380574 5.563010 48 H 3.426835 5.714419 5.382090 10.167978 6.486007 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405171 1.397837 0.000000 24 C 2.778975 2.417167 1.396741 0.000000 25 C 2.406672 2.780411 2.406077 1.382416 0.000000 26 C 8.006706 9.053874 9.029210 7.937264 6.724692 27 C 8.714679 9.636449 9.416506 8.208709 7.112196 28 C 10.091495 11.018827 10.782751 9.556885 8.479004 29 C 10.813071 11.837570 11.731416 10.566276 9.411067 30 C 10.258616 11.376328 11.430805 10.364253 9.128773 31 C 8.899544 10.035869 10.144041 9.126355 7.864623 32 H 8.766168 9.322788 9.097468 8.272150 7.647473 33 H 8.957853 10.007918 10.220197 9.410093 8.289050 34 H 5.171715 6.047462 5.879166 4.757094 3.587607 35 H 6.790273 8.055142 8.380816 7.520631 6.149029 36 H 2.920041 4.238659 5.259855 5.269690 4.275322 37 H 1.081308 2.128754 3.380932 3.860038 3.390232 38 H 2.142269 1.080354 2.148093 3.394237 3.860717 39 H 3.859349 3.394565 2.147286 1.080396 2.142610 40 H 3.382828 3.860289 3.387274 2.139821 1.079925 41 H 8.304918 9.114490 8.760820 7.496302 6.497334 42 H 11.888724 12.904868 12.773571 11.589029 10.452535 43 H 10.959296 12.127314 12.268062 11.252491 9.987179 44 H 6.678111 7.855377 8.218798 7.485616 6.241800 45 H 5.251040 6.310024 6.565206 5.828784 4.665942 46 H 6.391674 7.365597 7.231897 6.067349 4.845245 47 H 6.770599 7.910651 8.043881 7.063515 5.760923 48 H 7.795461 8.883865 8.868104 7.746095 6.474140 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398946 1.382765 0.000000 29 C 2.815018 2.423809 1.382614 0.000000 30 C 2.436440 2.783111 2.378408 1.387518 0.000000 31 C 1.389477 2.373338 2.712957 2.384856 1.379955 32 H 5.219433 5.217237 5.837747 6.421941 6.417062 33 H 3.299355 4.156647 4.572558 4.310202 3.475486 34 H 3.183461 3.589356 4.971581 5.853327 5.616080 35 H 2.703266 3.936440 4.873786 4.939445 4.025452 36 H 7.237580 8.269562 9.538228 9.933414 9.099136 37 H 8.289487 9.135541 10.493378 11.097875 10.419944 38 H 10.022295 10.652012 12.034701 12.820179 12.310154 39 H 8.176297 8.266911 9.568591 10.673195 10.610432 40 H 5.921117 6.188407 7.535820 8.523253 8.337661 41 H 2.139504 1.078137 2.143344 3.396535 3.861146 42 H 3.894348 3.393716 2.137987 1.079634 2.159460 43 H 3.399037 3.862465 3.373382 2.160340 1.079989 44 H 2.875978 4.168974 5.145560 5.204555 4.236066 45 H 3.446108 4.434946 5.672228 6.126195 5.453385 46 H 3.356494 3.618685 4.725479 5.487707 5.321993 47 H 3.999976 4.622953 5.535488 5.919142 5.450342 48 H 2.664985 3.048418 3.806699 4.220485 3.951969 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878327 4.148064 0.000000 34 H 4.418748 5.252823 5.157672 0.000000 35 H 2.790468 7.032597 4.431225 3.528521 0.000000 36 H 7.750788 9.266370 8.091032 5.310250 5.194029 37 H 9.043781 9.166809 9.002263 5.702529 6.803448 38 H 10.955887 10.101475 10.795726 7.067870 8.924634 39 H 9.443342 8.329781 9.800556 5.026529 8.055896 40 H 7.130458 7.186739 7.784798 2.795202 5.600132 41 H 3.357010 5.088666 4.841926 3.146002 4.416484 42 H 3.376706 7.120438 5.082400 6.901678 5.937992 43 H 2.127787 7.110573 3.742410 6.533518 4.513889 44 H 2.948571 5.147015 2.581321 3.520622 2.464788 45 H 4.132127 4.646103 3.732567 2.361627 3.245275 46 H 4.347534 7.416436 6.336819 2.607515 3.053050 47 H 4.501488 8.586371 6.694003 3.903181 2.518046 48 H 3.199135 7.636129 5.733042 3.698594 2.478226 36 37 38 39 40 36 H 0.000000 37 H 2.297319 0.000000 38 H 4.700345 2.456140 0.000000 39 H 6.281168 4.940369 4.283844 0.000000 40 H 4.740891 4.280257 4.940614 2.472533 0.000000 41 H 8.198200 8.838676 10.154449 7.450098 5.522672 42 H 10.988256 12.176637 13.891982 11.657940 9.545086 43 H 9.585860 11.034331 13.026395 11.553251 9.242474 44 H 5.546340 6.652798 8.645527 8.045825 5.849824 45 H 4.817953 5.401842 7.141759 6.379215 4.346169 46 H 5.810443 6.835991 8.392458 6.285561 3.953870 47 H 5.427341 6.972983 8.846561 7.466362 5.083434 48 H 6.717031 8.086101 9.876442 7.999711 5.623525 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940529 2.521897 0.000000 44 H 4.625741 6.213782 4.689119 0.000000 45 H 4.473080 7.183199 6.118071 1.769820 0.000000 46 H 3.387627 6.440890 6.184039 4.647812 4.310875 47 H 4.739922 6.824290 6.074724 4.784560 4.893272 48 H 3.332775 5.111134 4.706381 4.428252 4.766198 46 47 48 46 H 0.000000 47 H 1.771221 0.000000 48 H 1.766837 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395148 0.0704340 0.0655756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117702713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719676843 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000047 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000002185 -0.000001025 2 9 -0.000000087 -0.000000272 0.000000110 3 9 0.000001944 0.000002326 0.000001900 4 8 0.000001025 -0.000001823 0.000002863 5 7 -0.000000328 0.000000369 0.000000533 6 7 -0.000000238 -0.000000294 0.000002731 7 7 -0.000000794 0.000001475 0.000000562 8 7 -0.000001506 -0.000001017 -0.000002636 9 7 -0.000001000 0.000000965 0.000000740 10 6 -0.000002978 0.000001618 0.000001931 11 6 -0.000000239 0.000002375 0.000001267 12 6 -0.000001711 -0.000001165 0.000000485 13 6 0.000001088 -0.000000279 0.000001894 14 6 -0.000000612 -0.000000150 -0.000000366 15 6 0.000001775 -0.000001482 -0.000000885 16 6 0.000002590 -0.000001226 0.000001245 17 6 -0.000001476 -0.000002231 -0.000000521 18 6 -0.000001597 0.000001115 -0.000002930 19 6 -0.000001839 -0.000000107 0.000000534 20 6 0.000000082 -0.000000987 -0.000000143 21 6 -0.000001991 -0.000001111 0.000000559 22 6 -0.000002382 -0.000000215 0.000000560 23 6 -0.000000361 -0.000000274 -0.000000251 24 6 -0.000000834 0.000000412 -0.000000678 25 6 0.000001356 -0.000000064 -0.000000043 26 6 0.000002277 0.000001173 0.000000546 27 6 0.000003001 -0.000000094 -0.000000956 28 6 0.000001777 0.000000767 -0.000000099 29 6 0.000002654 0.000000835 0.000000501 30 6 0.000001779 0.000000234 -0.000001999 31 6 -0.000001997 0.000000149 -0.000000822 32 1 -0.000002954 0.000001288 0.000001861 33 1 -0.000001134 0.000000195 0.000000454 34 1 0.000000730 0.000001662 -0.000002762 35 1 0.000000491 -0.000000945 -0.000001360 36 1 -0.000000924 -0.000001668 -0.000002232 37 1 -0.000000985 -0.000001688 -0.000001210 38 1 -0.000001856 -0.000000766 -0.000000744 39 1 -0.000000319 0.000000927 0.000000988 40 1 0.000000185 0.000000210 0.000001168 41 1 0.000000649 0.000001707 0.000000764 42 1 0.000001598 0.000000636 0.000001465 43 1 0.000000967 -0.000000282 0.000000100 44 1 -0.000000678 0.000000059 -0.000000016 45 1 -0.000001082 -0.000000055 -0.000000764 46 1 0.000001280 0.000000267 -0.000001079 47 1 0.000002403 -0.000000331 -0.000001374 48 1 0.000002129 -0.000000054 -0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003001 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003322 RMS 0.000000546 Search for a local minimum. Step number 275 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 DE= -2.44D-10 DEPred=-4.45D-10 R= 5.48D-01 Trust test= 5.48D-01 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00195 0.00292 0.00370 0.00615 Eigenvalues --- 0.00695 0.00770 0.00984 0.01217 0.01351 Eigenvalues --- 0.01486 0.01570 0.01788 0.01848 0.01872 Eigenvalues --- 0.02005 0.02027 0.02061 0.02117 0.02143 Eigenvalues --- 0.02174 0.02188 0.02237 0.02262 0.02331 Eigenvalues --- 0.02365 0.02410 0.02538 0.02578 0.02870 Eigenvalues --- 0.03187 0.03633 0.03895 0.04377 0.04552 Eigenvalues --- 0.04690 0.04778 0.04864 0.05201 0.05372 Eigenvalues --- 0.05443 0.05603 0.05721 0.06386 0.07049 Eigenvalues --- 0.07545 0.08186 0.08415 0.09016 0.10990 Eigenvalues --- 0.11592 0.12443 0.12774 0.13010 0.13454 Eigenvalues --- 0.13881 0.14153 0.14387 0.14756 0.14895 Eigenvalues --- 0.15195 0.15419 0.15606 0.15814 0.16562 Eigenvalues --- 0.16998 0.17504 0.18628 0.19214 0.19551 Eigenvalues --- 0.20363 0.20634 0.21136 0.21356 0.21837 Eigenvalues --- 0.22334 0.22461 0.22761 0.23310 0.23524 Eigenvalues --- 0.24136 0.24513 0.25460 0.26046 0.26559 Eigenvalues --- 0.27755 0.28539 0.29275 0.29858 0.30022 Eigenvalues --- 0.32470 0.33490 0.33998 0.35078 0.35489 Eigenvalues --- 0.35970 0.36867 0.37017 0.39082 0.40794 Eigenvalues --- 0.41082 0.41581 0.42377 0.42507 0.42915 Eigenvalues --- 0.43390 0.44156 0.44828 0.44938 0.45250 Eigenvalues --- 0.45748 0.46478 0.47099 0.47976 0.48257 Eigenvalues --- 0.48540 0.48581 0.48916 0.49275 0.50392 Eigenvalues --- 0.51115 0.52235 0.52817 0.53466 0.53983 Eigenvalues --- 0.55112 0.56675 0.57142 0.58716 0.58971 Eigenvalues --- 0.60945 0.62522 0.63084 0.63914 0.66441 Eigenvalues --- 0.70028 0.73645 1.31124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 275 274 273 272 271 270 269 268 267 266 RFO step: Lambda=-2.39513970D-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= 1.87692304D-03 Quartic linear search produced a step of -0.31260. Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83138 -0.00000 -0.00000 -0.00001 -0.00001 1.83137 R7 2.54717 -0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 -0.00000 0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 -0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 -0.00000 0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92365 0.00000 -0.00000 0.00000 -0.00000 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 R21 2.95114 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 0.00000 0.00000 -0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 0.00000 -0.00000 0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64110 0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 -0.00000 0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 -0.00000 -0.00000 -0.00000 2.61006 R36 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 -0.00000 2.63946 R40 2.61239 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 -0.00000 0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 -0.00000 0.00000 -0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 -0.00000 0.00000 -0.00000 2.04088 A1 1.56068 0.00000 -0.00000 0.00000 0.00000 1.56068 A2 1.86474 0.00000 -0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 0.00000 1.91596 A4 2.11967 -0.00000 -0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 -0.00000 0.00000 0.00000 2.24492 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78369 -0.00000 -0.00000 -0.00000 -0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00001 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 -0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 -0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 -0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88672 -0.00000 -0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92569 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 -0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 -0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00001 1.92039 A22 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 -0.00000 0.00000 -0.00000 1.90328 A25 1.93791 0.00000 -0.00000 -0.00000 -0.00000 1.93791 A26 1.91250 -0.00000 0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 -0.00000 -0.00000 -0.00000 1.91927 A29 1.87949 0.00000 0.00000 -0.00000 0.00000 1.87950 A30 1.91685 0.00000 -0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 -0.00000 -0.00000 -0.00000 1.91403 A32 1.89513 -0.00000 -0.00000 0.00000 0.00000 1.89514 A33 1.91372 0.00000 0.00000 0.00000 0.00000 1.91373 A34 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A35 1.92709 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A39 1.98503 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14217 -0.00000 -0.00001 0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 -0.00000 0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 -0.00000 0.00000 0.00000 2.11098 A44 2.24269 0.00000 0.00000 -0.00000 0.00000 2.24270 A45 1.99027 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08532 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20753 -0.00000 -0.00000 -0.00000 -0.00001 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 -0.00000 0.00000 0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 0.00000 2.09496 A53 2.07946 0.00000 -0.00000 0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 -0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 -0.00000 0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 -0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A60 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10171 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 0.00000 -0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 -0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A70 2.08741 -0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 -0.00000 -0.00000 0.00000 0.00000 2.07184 A73 2.07432 0.00000 -0.00000 0.00000 0.00000 2.07433 A74 2.13702 0.00000 0.00000 -0.00000 -0.00000 2.13702 A75 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 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D118 3.12994 0.00000 -0.00000 -0.00000 -0.00000 3.12993 D119 -3.13916 0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 -0.00000 -0.00000 -0.00001 -0.00296 D121 3.11710 -0.00000 -0.00000 -0.00001 -0.00002 3.11709 D122 0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D123 -0.01924 -0.00000 -0.00000 -0.00001 -0.00001 -0.01925 D124 -3.13552 0.00000 -0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.988950D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904997 8.064263 6.675681 2 9 0 -1.752087 11.004198 3.035852 3 9 0 2.296319 9.258790 -0.100030 4 8 0 1.182299 8.323105 4.443767 5 7 0 1.088871 11.261550 5.002156 6 7 0 2.345381 11.047031 5.440344 7 7 0 2.230175 12.965975 4.247761 8 7 0 -0.469179 7.321264 6.504809 9 7 0 3.560777 4.031875 12.060183 10 6 0 2.985818 12.095768 4.963101 11 6 0 1.043365 12.403345 4.290508 12 6 0 0.041208 10.303143 5.229384 13 6 0 0.060702 9.131443 4.219259 14 6 0 -1.251241 8.299384 4.378403 15 6 0 -1.236365 7.070976 3.468122 16 6 0 -1.416649 7.872526 5.805723 17 6 0 -2.172765 7.350930 8.051044 18 6 0 -0.872587 7.022495 7.785897 19 6 0 2.813051 4.542580 11.337328 20 6 0 0.073904 6.393679 8.712178 21 6 0 -0.174359 6.353318 10.086972 22 6 0 0.717544 5.746435 10.949450 23 6 0 1.888255 5.170112 10.448212 24 6 0 2.150195 5.213584 9.076942 25 6 0 1.249500 5.820096 8.221395 26 6 0 0.169081 9.642182 2.794995 27 6 0 1.207095 9.217000 1.972982 28 6 0 1.289291 9.684020 0.674069 29 6 0 0.369480 10.570375 0.144972 30 6 0 -0.666693 11.007044 0.957911 31 6 0 -0.744666 10.537903 2.253328 32 1 0 4.037235 12.242231 5.144329 33 1 0 0.133757 12.770098 3.844094 34 1 0 1.064417 7.914936 5.314797 35 1 0 -2.087819 8.945206 4.109635 36 1 0 -2.732575 7.191860 8.956074 37 1 0 -1.064056 6.817169 10.490090 38 1 0 0.522161 5.721146 12.011688 39 1 0 3.056749 4.769681 8.691765 40 1 0 1.444439 5.849687 7.159624 41 1 0 1.945718 8.532844 2.358654 42 1 0 0.472465 10.911538 -0.874149 43 1 0 -1.409206 11.707134 0.604463 44 1 0 -0.910994 10.826162 5.183064 45 1 0 0.174141 9.901056 6.231360 46 1 0 -0.369854 6.454997 3.699075 47 1 0 -2.138621 6.477996 3.608782 48 1 0 -1.178037 7.372882 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818794 0.000000 3 F 8.625013 5.410156 0.000000 4 O 4.664164 4.216765 4.771021 0.000000 5 N 5.382778 3.464624 5.612600 2.992488 0.000000 6 N 6.163556 4.751069 5.822023 3.125012 1.347904 7 N 7.502771 4.601707 5.714095 4.763687 2.185579 8 N 2.552343 5.219532 7.417944 2.824704 4.495702 9 N 9.330554 12.580872 13.296250 9.059889 10.401647 10 C 7.340821 5.230063 5.844583 4.213713 2.072644 11 C 6.332949 3.368431 5.543910 4.085481 1.346184 12 C 3.972969 2.918726 5.880378 2.416575 1.437975 13 C 3.996029 2.862493 4.865230 1.400640 2.491469 14 C 2.840365 3.060932 5.793272 2.434533 3.826175 15 C 3.749585 3.990371 5.477052 2.893034 5.031987 16 C 1.734580 4.194291 7.112369 2.968582 4.290552 17 C 1.713660 6.218962 9.489608 5.021357 5.935228 18 C 2.539399 6.260224 8.788107 4.133276 5.437473 19 C 8.174917 11.467671 12.382359 8.029501 9.394240 20 C 3.976433 7.537361 9.529061 4.813580 6.204078 21 C 4.692614 8.592916 10.877547 6.129139 7.179265 22 C 6.063022 9.816730 11.701290 7.012784 8.119402 23 C 6.751545 10.110971 11.320301 6.818584 8.210003 24 C 6.280715 9.233297 10.030048 5.663237 7.369409 25 C 4.968436 7.923023 9.064578 4.532112 6.324454 26 C 5.196105 2.367273 3.612935 2.342014 2.887893 27 C 6.352439 3.616700 2.342122 2.627631 3.656509 28 C 7.499000 4.070732 1.339461 4.009259 4.610976 29 C 7.723532 3.611985 2.343712 4.918388 4.958577 30 C 6.809028 2.344339 3.599315 4.772159 4.416186 31 C 5.508460 1.358186 4.052408 3.662861 3.382541 32 H 8.245910 6.284477 6.279730 4.899081 3.110434 33 H 6.276687 2.707040 5.706319 4.608124 2.128161 34 H 4.198875 4.761284 5.713483 0.969119 3.361275 35 H 2.833449 2.346311 6.086073 3.345493 4.031551 36 H 2.447653 7.109452 10.562906 6.080038 6.841000 37 H 4.415204 8.577311 11.375601 6.623592 7.382753 38 H 6.760812 10.660604 12.741911 8.029906 8.952696 39 H 7.103610 9.694506 9.900809 5.846868 7.722054 40 H 4.904706 7.334321 8.065374 3.682715 5.836896 41 H 6.510432 4.498882 2.587479 2.230358 3.894628 42 H 8.747237 4.499481 2.580170 5.956852 5.918904 43 H 7.236546 2.554083 4.496844 5.736533 5.077267 44 H 3.719144 2.312932 6.376096 3.345703 2.054690 45 H 3.612799 3.890828 6.708401 2.588783 2.049053 46 H 4.228105 4.800590 5.422448 2.540388 5.189302 47 H 3.536870 4.578664 6.415357 3.889747 5.936378 48 H 4.640895 3.726990 4.690214 3.248678 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789172 6.651582 0.000000 9 N 9.721721 11.942470 7.610703 0.000000 10 C 1.318245 1.356455 6.091777 10.757579 0.000000 11 C 2.203851 1.314115 5.746170 11.695586 2.078487 12 C 2.430450 3.584109 3.283109 9.918467 3.457620 13 C 3.221845 4.405799 2.963319 9.986801 4.230464 14 C 4.648975 5.823607 2.467781 10.018827 5.719010 15 C 5.703295 6.883005 3.142083 10.299136 6.731295 16 C 4.935976 6.455215 1.300120 8.868125 6.158531 17 C 6.394573 8.085764 2.300854 7.743566 7.658972 18 C 5.661610 7.580930 1.375931 6.846024 6.970908 19 C 8.792099 11.025211 6.468953 1.158634 9.884900 20 C 6.125209 8.232594 2.455165 5.380105 7.419477 21 C 7.069030 9.143599 3.722329 4.820155 8.319646 22 C 7.816420 9.966065 4.862431 3.501059 9.016400 23 C 7.734719 9.966844 5.073005 2.586767 8.902572 24 C 6.876921 9.133836 4.233120 3.505125 8.061415 25 C 6.021299 8.234991 2.855526 4.824524 7.281163 26 C 3.702398 4.172079 4.422303 11.350016 4.319118 27 C 4.082562 4.502903 5.190488 11.583478 4.515748 28 C 5.068579 4.942446 6.532408 12.913170 5.204856 29 C 5.672067 5.102349 7.190799 13.960967 5.690906 30 C 5.400592 4.801288 6.662737 13.776245 5.528807 31 C 4.468185 4.327006 5.338328 12.531546 4.866861 32 H 2.092486 2.143153 6.809888 10.745510 1.076927 33 H 3.226183 2.143895 6.093663 12.474179 3.137061 34 H 3.386244 5.292500 2.029899 8.173751 4.614632 35 H 5.083475 5.901757 3.315726 10.920562 6.032930 36 H 7.280682 8.951955 3.338923 7.695926 8.525970 37 H 7.417273 9.360900 4.060845 5.622467 8.649433 38 H 8.652846 10.755623 5.819695 3.476949 9.817738 39 H 7.105132 9.360109 4.870885 3.484916 8.220676 40 H 5.547973 7.729029 2.501251 5.639042 6.798095 41 H 3.997209 4.827245 4.948763 10.816044 4.534245 42 H 6.587791 5.791738 8.259890 14.972120 6.464738 43 H 6.157792 5.301264 7.411720 14.657553 6.202016 44 H 3.273982 3.914146 3.771805 10.651471 4.104318 45 H 2.579389 4.189949 2.672818 8.938219 3.785600 46 H 5.611710 7.032358 2.938099 9.551413 6.684055 47 H 6.658601 7.847838 3.447479 10.482978 7.723563 48 H 5.917152 6.798899 4.142322 11.246169 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509314 0.000000 13 C 3.417023 1.547131 0.000000 14 C 4.702706 2.531727 1.561680 0.000000 15 C 5.857273 3.896298 2.547962 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498937 2.477774 17 C 7.071918 4.645321 4.779245 3.903468 4.685978 18 C 6.696430 4.258337 4.247304 3.658530 4.333343 19 C 10.704256 8.841617 8.905054 8.891495 9.204073 20 C 7.523770 5.235918 5.261354 4.916232 5.447537 21 C 8.466681 6.264484 6.496406 6.126550 6.741815 22 C 9.421366 7.344398 7.562089 7.319312 7.844899 23 C 9.536814 7.549554 7.604732 7.516073 7.880240 24 C 8.707910 6.719758 6.581237 6.570251 6.810107 25 C 7.670302 5.523569 5.328728 5.212405 5.507978 26 C 3.259594 2.525762 1.516948 2.515473 3.006573 27 C 3.943416 3.625349 2.523351 3.559703 3.579296 28 C 4.531427 4.763603 3.792511 4.700384 4.584067 29 C 4.582506 5.102001 4.331938 5.070116 5.086046 30 C 3.997518 4.386579 3.831889 4.401464 4.703012 31 C 3.290446 3.087008 2.547869 3.127863 3.706356 32 H 3.117407 4.442468 5.132794 6.640833 7.573797 33 H 1.077581 2.830806 3.658675 4.710732 5.873550 34 H 4.603850 2.599575 1.920296 2.527233 3.068563 35 H 4.668592 2.762352 2.159362 1.090498 2.156212 36 H 7.948887 5.591259 5.831105 4.937208 5.689540 37 H 8.607056 6.406923 6.778220 6.291639 7.028666 38 H 10.224484 8.199126 8.518511 8.249807 8.826493 39 H 9.038673 7.190325 6.928533 7.044336 7.142354 40 H 7.165412 5.052540 4.618484 4.582892 4.722864 41 H 4.418945 3.873268 2.715411 3.788725 3.673368 42 H 5.406024 6.148922 5.411201 6.114231 6.043620 43 H 4.481823 5.046264 4.675635 5.087272 5.452007 44 H 2.665274 1.087374 2.178345 2.673547 4.141052 45 H 3.283887 1.087797 2.157249 2.833816 4.199328 46 H 6.142461 4.161616 2.760314 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235993 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718650 6.598852 5.687405 0.000000 20 C 3.585557 2.530010 1.466033 4.221481 0.000000 21 C 4.709604 3.022228 2.496051 3.710361 1.397613 22 C 5.960954 4.396482 3.763631 2.447624 2.416316 23 C 6.306991 5.195600 4.259283 1.428136 2.793349 24 C 5.522067 4.930385 3.751822 2.449279 2.415918 25 C 4.142015 3.752914 2.477635 3.712920 1.397101 26 C 3.835455 6.193556 5.732097 10.294075 6.750918 27 C 4.835447 7.200591 6.552168 10.588686 7.394054 28 C 6.077622 8.476373 7.895285 11.935716 8.770103 29 C 6.520180 8.906953 8.515510 12.945044 9.535679 30 C 5.821419 8.120835 7.908250 12.713387 9.053192 31 C 4.491693 6.768292 6.556201 11.450777 7.717603 32 H 7.019730 8.422465 7.637400 9.956730 7.914739 33 H 5.498906 7.237808 7.041696 11.446363 8.022503 34 H 2.529525 4.276038 3.264164 7.120490 3.851952 35 H 2.116087 4.252486 4.323020 9.779631 5.689178 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814706 2.731864 2.718728 4.574224 2.152967 38 H 6.848461 5.060190 4.636394 2.663073 3.397057 39 H 6.161832 5.866957 4.619031 2.666452 3.396344 40 H 3.756429 4.016532 2.671387 4.586375 2.141196 41 H 4.860434 7.124754 6.299124 9.863623 6.960387 42 H 7.577931 9.966657 9.588025 13.970044 10.605073 43 H 6.461995 8.660896 8.591088 13.577654 9.806502 44 H 3.060614 4.679168 4.609132 9.551276 5.750789 45 H 2.612798 3.914378 3.434871 7.857991 4.297232 46 H 2.746477 4.795083 4.156549 8.493004 5.033079 47 H 2.700464 4.527347 4.398591 9.380582 5.563006 48 H 3.426835 5.714415 5.382091 10.168004 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006717 9.053884 9.029214 7.937264 6.724691 27 C 8.714696 9.636466 9.416518 8.208717 7.112202 28 C 10.091510 11.018844 10.782763 9.556894 8.479010 29 C 10.813080 11.837580 11.731422 10.566279 9.411067 30 C 10.258622 11.376334 11.430807 10.364252 9.128769 31 C 8.899550 10.035874 10.144042 9.126352 7.864618 32 H 8.766216 9.322829 9.097480 8.272136 7.647458 33 H 8.957876 10.007935 10.220198 9.410082 8.289040 34 H 5.171738 6.047481 5.879176 4.757095 3.587606 35 H 6.790271 8.055140 8.380815 7.520632 6.149031 36 H 2.920027 4.238647 5.259849 5.269690 4.275326 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142268 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080394 2.142608 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304936 9.114509 8.760834 7.496312 6.497342 42 H 11.888731 12.904877 12.773578 11.589033 10.452535 43 H 10.959297 12.127315 12.268060 11.252486 9.987171 44 H 6.678119 7.855379 8.218788 7.485599 6.241785 45 H 5.251061 6.310035 6.565201 5.828767 4.665926 46 H 6.391696 7.365625 7.231931 6.067388 4.845284 47 H 6.770585 7.910643 8.043885 7.063530 5.760937 48 H 7.795467 8.883878 8.868127 7.746125 6.474167 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382614 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384856 1.379956 32 H 5.219410 5.217199 5.837710 6.421923 6.417065 33 H 3.299351 4.156636 4.572548 4.310203 3.475504 34 H 3.183459 3.589354 4.971577 5.853323 5.616078 35 H 2.703267 3.936447 4.873790 4.939438 4.025437 36 H 7.237581 8.269568 9.538231 9.933409 9.099127 37 H 8.289501 9.135560 10.493395 11.097885 10.419952 38 H 10.022307 10.652031 12.034719 12.820190 12.310162 39 H 8.176295 8.266917 9.568598 10.673197 10.610430 40 H 5.921111 6.188408 7.535821 8.523249 8.337653 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373384 2.160342 1.079989 44 H 2.875978 4.168973 5.145559 5.204557 4.236074 45 H 3.446106 4.434942 5.672225 6.126194 5.453391 46 H 3.356481 3.618678 4.725464 5.487677 5.321958 47 H 3.999977 4.622964 5.535495 5.919132 5.450319 48 H 2.664986 3.048437 3.806709 4.220469 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842020 0.000000 33 H 2.878343 4.148060 0.000000 34 H 4.418748 5.252826 5.157684 0.000000 35 H 2.790451 7.032585 4.431220 3.528522 0.000000 36 H 7.750780 9.266389 8.091041 5.310262 5.194025 37 H 9.043790 9.166877 9.002300 5.702556 6.803443 38 H 10.955893 10.101530 10.795749 7.067892 8.924629 39 H 9.443337 8.329745 9.800535 5.026522 8.055899 40 H 7.130449 7.186697 7.784776 2.795185 5.600136 41 H 3.357011 5.088613 4.841906 3.145995 4.416491 42 H 3.376703 7.120422 5.082400 6.901673 5.937982 43 H 2.127785 7.110586 3.742437 6.533516 4.513867 44 H 2.948578 5.147011 2.581325 3.520631 2.464784 45 H 4.132133 4.646099 3.732570 2.361641 3.245277 46 H 4.347504 7.416419 6.336810 2.607511 3.053049 47 H 4.501468 8.586356 6.694000 3.903170 2.518047 48 H 3.199104 7.636116 5.733032 3.698597 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297293 0.000000 38 H 4.700329 2.456137 0.000000 39 H 6.281169 4.940366 4.283843 0.000000 40 H 4.740898 4.280254 4.940612 2.472531 0.000000 41 H 8.198207 8.838695 10.154468 7.450106 5.522674 42 H 10.988247 12.176646 13.891992 11.657943 9.545082 43 H 9.585844 11.034334 13.026397 11.553244 9.242463 44 H 5.546342 6.652817 8.645532 8.045802 5.849800 45 H 4.817967 5.401877 7.141776 6.379187 4.346139 46 H 5.810460 6.836005 8.392482 6.285606 3.953917 47 H 5.427330 6.972957 8.846548 7.466386 5.083461 48 H 6.717026 8.086098 9.876451 7.999750 5.623561 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625733 6.213782 4.689128 0.000000 45 H 4.473068 7.183198 6.118078 1.769820 0.000000 46 H 3.387632 6.440858 6.183998 4.647810 4.310883 47 H 4.739941 6.824276 6.074691 4.784556 4.893273 48 H 3.332809 5.111114 4.706335 4.428245 4.766201 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116353054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718327203 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000008 -0.000003 0.000008 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000527 -0.000001775 -0.000001514 2 9 0.000000052 -0.000000574 -0.000000619 3 9 0.000002253 0.000001804 0.000001170 4 8 0.000000479 0.000000488 0.000000338 5 7 -0.000001234 0.000000464 0.000000750 6 7 -0.000001099 0.000001031 0.000001424 7 7 -0.000001553 0.000001050 0.000001530 8 7 0.000000163 -0.000000492 -0.000000543 9 7 -0.000001376 0.000000500 0.000000783 10 6 -0.000001391 0.000001183 0.000001834 11 6 -0.000001185 0.000000349 0.000001024 12 6 -0.000000455 -0.000000035 -0.000000137 13 6 0.000000145 0.000000393 -0.000000416 14 6 0.000000650 -0.000000557 -0.000000798 15 6 0.000001652 -0.000000450 -0.000001050 16 6 0.000000257 -0.000000875 -0.000001015 17 6 -0.000000407 -0.000001526 -0.000001531 18 6 -0.000000899 -0.000000822 -0.000000924 19 6 -0.000000529 -0.000000092 0.000000995 20 6 -0.000000851 -0.000000499 -0.000000763 21 6 -0.000001233 -0.000000965 -0.000000431 22 6 -0.000001514 -0.000000689 -0.000000189 23 6 -0.000001470 0.000000233 0.000000115 24 6 -0.000000462 0.000000335 0.000000334 25 6 -0.000000116 0.000000021 0.000000310 26 6 0.000000824 0.000000178 0.000000094 27 6 0.000001094 0.000001162 0.000000554 28 6 0.000001785 0.000001269 0.000000461 29 6 0.000001931 0.000000612 0.000000402 30 6 0.000001067 0.000000238 -0.000000236 31 6 0.000000804 -0.000000077 0.000000068 32 1 -0.000001309 0.000001740 0.000002413 33 1 -0.000001070 0.000000172 0.000000588 34 1 0.000000412 0.000000289 0.000000469 35 1 0.000000662 -0.000000984 -0.000001053 36 1 -0.000001146 -0.000001842 -0.000001765 37 1 -0.000001707 -0.000001319 -0.000000886 38 1 -0.000001892 -0.000000864 -0.000000243 39 1 0.000000388 0.000000608 0.000000698 40 1 0.000000501 0.000000240 -0.000000049 41 1 0.000001715 0.000001008 0.000000839 42 1 0.000002050 0.000001017 0.000000381 43 1 0.000000983 -0.000000057 -0.000000435 44 1 -0.000000965 -0.000000378 -0.000000233 45 1 -0.000001096 -0.000000365 0.000000292 46 1 0.000001833 -0.000000104 -0.000000618 47 1 0.000001782 -0.000000855 -0.000001493 48 1 0.000002003 -0.000000188 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000549 RMS 0.000000092 Search for a local minimum. Step number 276 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 DE= -1.63D-10 DEPred=-1.99D-10 R= 8.21D-01 Trust test= 8.21D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00229 0.00283 0.00433 0.00641 Eigenvalues --- 0.00713 0.00754 0.00895 0.01179 0.01483 Eigenvalues --- 0.01541 0.01610 0.01855 0.01859 0.01904 Eigenvalues --- 0.01975 0.02016 0.02096 0.02122 0.02163 Eigenvalues --- 0.02179 0.02191 0.02248 0.02272 0.02329 Eigenvalues --- 0.02370 0.02390 0.02508 0.02673 0.02863 Eigenvalues --- 0.02976 0.03512 0.03517 0.04368 0.04511 Eigenvalues --- 0.04649 0.04729 0.05116 0.05170 0.05400 Eigenvalues --- 0.05542 0.05624 0.05733 0.06226 0.06891 Eigenvalues --- 0.07787 0.08406 0.08783 0.09114 0.11133 Eigenvalues --- 0.11932 0.12526 0.12947 0.13090 0.13212 Eigenvalues --- 0.13992 0.14231 0.14623 0.14889 0.14929 Eigenvalues --- 0.15209 0.15416 0.15706 0.15830 0.16791 Eigenvalues --- 0.17352 0.17762 0.18395 0.19186 0.19493 Eigenvalues --- 0.19641 0.20369 0.20692 0.21782 0.21993 Eigenvalues --- 0.22409 0.22450 0.22797 0.23314 0.23469 Eigenvalues --- 0.24161 0.24500 0.25247 0.26394 0.27402 Eigenvalues --- 0.27904 0.28467 0.29280 0.29984 0.30753 Eigenvalues --- 0.33246 0.33792 0.34406 0.35052 0.36122 Eigenvalues --- 0.36611 0.37135 0.37995 0.38541 0.40957 Eigenvalues --- 0.41174 0.41660 0.42075 0.42535 0.43089 Eigenvalues --- 0.43944 0.44106 0.44529 0.45093 0.46175 Eigenvalues --- 0.46237 0.46578 0.47447 0.47915 0.48383 Eigenvalues --- 0.48842 0.49224 0.49317 0.49977 0.51184 Eigenvalues --- 0.51771 0.52557 0.53065 0.53850 0.54698 Eigenvalues --- 0.55791 0.57048 0.57967 0.58827 0.59105 Eigenvalues --- 0.61052 0.62534 0.63032 0.63776 0.66537 Eigenvalues --- 0.70008 0.73647 1.32493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 276 275 274 273 272 271 270 269 268 267 RFO step: Lambda=-6.60076279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73012557D-03 Quartic linear search produced a step of -0.09747. Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 0.00000 3.23835 R3 2.56660 0.00000 -0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 -0.00000 0.00000 1.83137 R7 2.54717 0.00000 -0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 -0.00000 0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 -0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 -0.00000 0.00000 -0.00000 2.95115 R22 2.86662 -0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 -0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 0.00000 2.03334 R31 2.77040 0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 -0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 -0.00000 -0.00000 0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 -0.00000 0.00000 2.04021 R50 2.60774 0.00000 -0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 0.00000 2.04088 A1 1.56068 -0.00000 -0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.490076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064251 6.675676 2 9 0 -1.752087 11.004199 3.035852 3 9 0 2.296314 9.258788 -0.100032 4 8 0 1.182297 8.323106 4.443767 5 7 0 1.088870 11.261547 5.002161 6 7 0 2.345379 11.047026 5.440351 7 7 0 2.230180 12.965970 4.247767 8 7 0 -0.469177 7.321267 6.504808 9 7 0 3.560777 4.031873 12.060181 10 6 0 2.985820 12.095761 4.963109 11 6 0 1.043369 12.403342 4.290511 12 6 0 0.041205 10.303143 5.229384 13 6 0 0.060700 9.131443 4.219258 14 6 0 -1.251242 8.299383 4.378401 15 6 0 -1.236365 7.070976 3.468119 16 6 0 -1.416650 7.872523 5.805721 17 6 0 -2.172766 7.350923 8.051041 18 6 0 -0.872587 7.022495 7.785895 19 6 0 2.813052 4.542581 11.337328 20 6 0 0.073906 6.393683 8.712178 21 6 0 -0.174355 6.353326 10.086972 22 6 0 0.717548 5.746443 10.949451 23 6 0 1.888255 5.170116 10.448213 24 6 0 2.150195 5.213585 9.076943 25 6 0 1.249501 5.820098 8.221395 26 6 0 0.169079 9.642183 2.794994 27 6 0 1.207092 9.216999 1.972981 28 6 0 1.289288 9.684020 0.674068 29 6 0 0.369478 10.570376 0.144972 30 6 0 -0.666693 11.007047 0.957911 31 6 0 -0.744667 10.537905 2.253328 32 1 0 4.037237 12.242222 5.144339 33 1 0 0.133763 12.770098 3.844095 34 1 0 1.064418 7.914941 5.314799 35 1 0 -2.087821 8.945204 4.109635 36 1 0 -2.732577 7.191850 8.956069 37 1 0 -1.064050 6.817182 10.490091 38 1 0 0.522167 5.721159 12.011690 39 1 0 3.056749 4.769679 8.691766 40 1 0 1.444440 5.849686 7.159624 41 1 0 1.945715 8.532842 2.358652 42 1 0 0.472464 10.911539 -0.874150 43 1 0 -1.409205 11.707138 0.604463 44 1 0 -0.910996 10.826164 5.183062 45 1 0 0.174133 9.901053 6.231360 46 1 0 -0.369856 6.454994 3.699074 47 1 0 -2.138623 6.477997 3.608775 48 1 0 -1.178033 7.372882 2.423913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818799 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664164 4.216764 4.771021 0.000000 5 N 5.382784 3.464626 5.612605 2.992485 0.000000 6 N 6.163559 4.751072 5.822032 3.125009 1.347904 7 N 7.502778 4.601710 5.714099 4.763681 2.185579 8 N 2.552343 5.219531 7.417941 2.824702 4.495694 9 N 9.330554 12.580873 13.296251 9.059890 10.401643 10 C 7.340826 5.230066 5.844590 4.213708 2.072645 11 C 6.332957 3.368433 5.543912 4.085476 1.346184 12 C 3.972974 2.918725 5.880380 2.416575 1.437975 13 C 3.996032 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793270 2.434532 3.826176 15 C 3.749581 3.990373 5.477048 2.893034 5.031987 16 C 1.734580 4.194292 7.112366 2.968581 4.290551 17 C 1.713660 6.218964 9.489606 5.021356 5.935227 18 C 2.539399 6.260223 8.788105 4.133275 5.437468 19 C 8.174917 11.467672 12.382360 8.029503 9.394235 20 C 3.976433 7.537360 9.529060 4.813579 6.204070 21 C 4.692614 8.592913 10.877545 6.129136 7.179254 22 C 6.063022 9.816728 11.701289 7.012782 8.119392 23 C 6.751544 10.110970 11.320302 6.818585 8.209996 24 C 6.280715 9.233298 10.030050 5.663238 7.369404 25 C 4.968435 7.923023 9.064578 4.532112 6.324448 26 C 5.196107 2.367273 3.612935 2.342013 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656513 28 C 7.499000 4.070732 1.339461 4.009259 4.610981 29 C 7.723534 3.611985 2.343712 4.918387 4.958581 30 C 6.809031 2.344339 3.599315 4.772158 4.416189 31 C 5.508463 1.358186 4.052408 3.662861 3.382543 32 H 8.245914 6.284480 6.279739 4.899076 3.110435 33 H 6.276697 2.707043 5.706318 4.608120 2.128161 34 H 4.198877 4.761283 5.713483 0.969119 3.361266 35 H 2.833448 2.346313 6.086072 3.345493 4.031552 36 H 2.447653 7.109454 10.562905 6.080037 6.841001 37 H 4.415205 8.577306 11.375596 6.623588 7.382738 38 H 6.760813 10.660601 12.741909 8.029904 8.952685 39 H 7.103610 9.694509 9.900812 5.846871 7.722052 40 H 4.904706 7.334323 8.065375 3.682717 5.836893 41 H 6.510431 4.498883 2.587479 2.230358 3.894631 42 H 8.747239 4.499481 2.580169 5.956852 5.918909 43 H 7.236550 2.554084 4.496844 5.736533 5.077270 44 H 3.719155 2.312930 6.376096 3.345704 2.054689 45 H 3.612800 3.890826 6.708404 2.588784 2.049053 46 H 4.228099 4.800593 5.422448 2.540392 5.189303 47 H 3.536865 4.578663 6.415350 3.889749 5.936378 48 H 4.640893 3.726992 4.690206 3.248676 5.187285 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651574 0.000000 9 N 9.721713 11.942462 7.610704 0.000000 10 C 1.318245 1.356455 6.091768 10.757569 0.000000 11 C 2.203851 1.314115 5.746163 11.695581 2.078488 12 C 2.430450 3.584108 3.283105 9.918468 3.457621 13 C 3.221845 4.405797 2.963317 9.986803 4.230463 14 C 4.648974 5.823607 2.467781 10.018828 5.719009 15 C 5.703295 6.883004 3.142086 10.299138 6.731293 16 C 4.935973 6.455215 1.300120 8.868125 6.158529 17 C 6.394569 8.085764 2.300854 7.743566 7.658970 18 C 5.661601 7.580924 1.375931 6.846025 6.970900 19 C 8.792090 11.025203 6.468954 1.158634 9.884889 20 C 6.125197 8.232584 2.455165 5.380106 7.419465 21 C 7.069014 9.143586 3.722328 4.820156 8.319629 22 C 7.816406 9.966052 4.862431 3.501061 9.016384 23 C 7.734708 9.966834 5.073005 2.586768 8.902560 24 C 6.876913 9.133828 4.233121 3.505124 8.061405 25 C 6.021290 8.234983 2.855527 4.824523 7.281153 26 C 3.702402 4.172079 4.422301 11.350017 4.319120 27 C 4.082567 4.502904 5.190486 11.583479 4.515752 28 C 5.068587 4.942449 6.532406 12.913171 5.204862 29 C 5.672074 5.102353 7.190798 13.960968 5.690913 30 C 5.400597 4.801292 6.662736 13.776246 5.528812 31 C 4.468188 4.327008 5.338327 12.531547 4.866863 32 H 2.092486 2.143154 6.809878 10.745497 1.076927 33 H 3.226183 2.143895 6.093659 12.474176 3.137062 34 H 3.386234 5.292490 2.029898 8.173751 4.614621 35 H 5.083475 5.901760 3.315725 10.920562 6.032931 36 H 7.280680 8.951957 3.338923 7.695926 8.525968 37 H 7.417254 9.360884 4.060844 5.622469 8.649414 38 H 8.652829 10.755608 5.819695 3.476951 9.817720 39 H 7.105127 9.360103 4.870887 3.484914 8.220668 40 H 5.547967 7.729023 2.501253 5.639041 6.798087 41 H 3.997214 4.827245 4.948760 10.816044 4.534248 42 H 6.587799 5.791742 8.259889 14.972121 6.464745 43 H 6.157797 5.301268 7.411720 14.657554 6.202021 44 H 3.273981 3.914145 3.771806 10.651474 4.104318 45 H 2.579391 4.189951 2.672811 8.938221 3.785603 46 H 5.611711 7.032358 2.938101 9.551413 6.684055 47 H 6.658601 7.847837 3.447486 10.482983 7.723562 48 H 5.917150 6.798896 4.142324 11.246169 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373628 2.892304 2.506852 1.498936 2.477774 17 C 7.071920 4.645322 4.779245 3.903468 4.685978 18 C 6.696425 4.258335 4.247303 3.658529 4.333345 19 C 10.704250 8.841617 8.905056 8.891496 9.204075 20 C 7.523763 5.235915 5.261353 4.916231 5.447540 21 C 8.466671 6.264478 6.496403 6.126549 6.741818 22 C 9.421356 7.344394 7.562088 7.319312 7.844902 23 C 9.536807 7.549552 7.604732 7.516074 7.880243 24 C 8.707905 6.719758 6.581239 6.570252 6.810109 25 C 7.670297 5.523568 5.328730 5.212405 5.507981 26 C 3.259594 2.525762 1.516947 2.515473 3.006573 27 C 3.943416 3.625350 2.523350 3.559701 3.579293 28 C 4.531429 4.763604 3.792511 4.700382 4.584064 29 C 4.582509 5.102002 4.331937 5.070115 5.086044 30 C 3.997521 4.386579 3.831889 4.401465 4.703013 31 C 3.290446 3.087007 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132793 6.640832 7.573796 33 H 1.077581 2.830805 3.658673 4.710734 5.873551 34 H 4.603841 2.599571 1.920296 2.527235 3.068568 35 H 4.668595 2.762351 2.159362 1.090497 2.156212 36 H 7.948890 5.591260 5.831106 4.937208 5.689539 37 H 8.607043 6.406914 6.778216 6.291638 7.028669 38 H 10.224472 8.199121 8.518508 8.249807 8.826497 39 H 9.038670 7.190328 6.928537 7.044338 7.142358 40 H 7.165409 5.052542 4.618487 4.582894 4.722867 41 H 4.418945 3.873270 2.715411 3.788723 3.673364 42 H 5.406027 6.148923 5.411201 6.114230 6.043618 43 H 4.481826 5.046264 4.675635 5.087274 5.452009 44 H 2.665273 1.087374 2.178346 2.673550 4.141055 45 H 3.283887 1.087797 2.157248 2.833813 4.199327 46 H 6.142462 4.161619 2.760317 2.154088 1.087939 47 H 6.760144 4.691456 3.500070 2.167306 1.088796 48 H 5.807266 4.235993 2.801832 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718650 6.598852 5.687405 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396482 3.763632 2.447625 2.416316 23 C 6.306991 5.195599 4.259283 1.428136 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142015 3.752913 2.477635 3.712920 1.397101 26 C 3.835454 6.193556 5.732096 10.294076 6.750917 27 C 4.835446 7.200590 6.552167 10.588687 7.394052 28 C 6.077621 8.476372 7.895283 11.935717 8.770101 29 C 6.520180 8.906953 8.515509 12.945045 9.535678 30 C 5.821420 8.120836 7.908249 12.713388 9.053191 31 C 4.491694 6.768293 6.556201 11.450778 7.717602 32 H 7.019728 8.422461 7.637390 9.956716 7.914725 33 H 5.498909 7.237812 7.041695 11.446360 8.022499 34 H 2.529526 4.276038 3.264164 7.120490 3.851951 35 H 2.116087 4.252485 4.323019 9.779631 5.689176 36 H 3.481332 1.075997 2.203985 6.591132 2.927952 37 H 4.814706 2.731867 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663074 3.397058 39 H 6.161833 5.866956 4.619032 2.666451 3.396344 40 H 3.756429 4.016531 2.671388 4.586375 2.141196 41 H 4.860432 7.124753 6.299122 9.863624 6.960385 42 H 7.577931 9.966657 9.588024 13.970045 10.605072 43 H 6.461997 8.660898 8.591089 13.577655 9.806501 44 H 3.060619 4.679173 4.609133 9.551279 5.750790 45 H 2.612794 3.914376 3.434865 7.857991 4.297226 46 H 2.746475 4.795079 4.156549 8.493005 5.033080 47 H 2.700466 4.527349 4.398597 9.380588 5.563013 48 H 3.426835 5.714415 5.382092 10.168005 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397837 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006714 9.053882 9.029214 7.937265 6.724692 27 C 8.714693 9.636464 9.416518 8.208718 7.112203 28 C 10.091508 11.018842 10.782764 9.556895 8.479011 29 C 10.813077 11.837578 11.731422 10.566280 9.411068 30 C 10.258619 11.376333 11.430807 10.364253 9.128770 31 C 8.899547 10.035872 10.144041 9.126353 7.864619 32 H 8.766197 9.322811 9.097465 8.272124 7.647446 33 H 8.957869 10.007928 10.220193 9.410079 8.289037 34 H 5.171734 6.047479 5.879176 4.757096 3.587607 35 H 6.790269 8.055138 8.380814 7.520632 6.149031 36 H 2.920028 4.238648 5.259847 5.269687 4.275324 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304933 9.114507 8.760835 7.496313 6.497342 42 H 11.888729 12.904876 12.773578 11.589034 10.452536 43 H 10.959295 12.127314 12.268061 11.252487 9.987172 44 H 6.678117 7.855378 8.218789 7.485602 6.241788 45 H 5.251053 6.310029 6.565199 5.828767 4.665925 46 H 6.391697 7.365626 7.231932 6.067390 4.845286 47 H 6.770593 7.910651 8.043892 7.063536 5.760944 48 H 7.795469 8.883880 8.868128 7.746126 6.474169 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219413 5.217203 5.837718 6.421931 6.417071 33 H 3.299350 4.156635 4.572547 4.310203 3.475505 34 H 3.183460 3.589354 4.971578 5.853323 5.616078 35 H 2.703268 3.936446 4.873790 4.939439 4.025439 36 H 7.237582 8.269567 9.538231 9.933409 9.099128 37 H 8.289496 9.135555 10.493391 11.097881 10.419947 38 H 10.022304 10.652028 12.034717 12.820188 12.310159 39 H 8.176298 8.266920 9.568601 10.673200 10.610433 40 H 5.921113 6.188409 7.535822 8.523251 8.337655 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168973 5.145558 5.204556 4.236072 45 H 3.446106 4.434944 5.672227 6.126196 5.453391 46 H 3.356484 3.618679 4.725466 5.487680 5.321962 47 H 3.999975 4.622960 5.535491 5.919128 5.450317 48 H 2.664984 3.048431 3.806703 4.220466 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842024 0.000000 33 H 2.878343 4.148060 0.000000 34 H 4.418748 5.252815 5.157677 0.000000 35 H 2.790454 7.032586 4.431225 3.528523 0.000000 36 H 7.750781 9.266387 8.091047 5.310262 5.194024 37 H 9.043785 9.166856 9.002290 5.702552 6.803441 38 H 10.955890 10.101509 10.795740 7.067890 8.924628 39 H 9.443340 8.329735 9.800534 5.026525 8.055900 40 H 7.130451 7.186688 7.784774 2.795188 5.600137 41 H 3.357011 5.088616 4.841905 3.145996 4.416490 42 H 3.376704 7.120431 5.082400 6.901673 5.937983 43 H 2.127786 7.110592 3.742438 6.533516 4.513870 44 H 2.948576 5.147011 2.581324 3.520630 2.464787 45 H 4.132131 4.646101 3.732570 2.361638 3.245273 46 H 4.347508 7.416418 6.336813 2.607519 3.053049 47 H 4.501467 8.586355 6.694000 3.903178 2.518045 48 H 3.199106 7.636114 5.733032 3.698600 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297298 0.000000 38 H 4.700330 2.456138 0.000000 39 H 6.281167 4.940367 4.283844 0.000000 40 H 4.740896 4.280255 4.940613 2.472531 0.000000 41 H 8.198206 8.838691 10.154466 7.450109 5.522674 42 H 10.988247 12.176641 13.891990 11.657946 9.545083 43 H 9.585847 11.034330 13.026395 11.553248 9.242466 44 H 5.546348 6.652812 8.645530 8.045807 5.849805 45 H 4.817965 5.401865 7.141769 6.379190 4.346140 46 H 5.810456 6.836007 8.392484 6.285608 3.953918 47 H 5.427330 6.972966 8.846557 7.466393 5.083467 48 H 6.717026 8.086100 9.876453 7.999751 5.623562 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213780 4.689126 0.000000 45 H 4.473071 7.183199 6.118077 1.769820 0.000000 46 H 3.387632 6.440860 6.184002 4.647815 4.310884 47 H 4.739937 6.824272 6.074690 4.784559 4.893271 48 H 3.332802 5.111111 4.706337 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116735660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718709835 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000007 -0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000410 -0.000001638 -0.000001605 2 9 0.000000095 -0.000000505 -0.000000588 3 9 0.000002397 0.000001754 0.000001121 4 8 0.000000547 0.000000432 0.000000526 5 7 -0.000000885 0.000000475 0.000000790 6 7 -0.000001197 0.000000817 0.000001444 7 7 -0.000001470 0.000001044 0.000001514 8 7 -0.000000106 -0.000000645 -0.000000511 9 7 -0.000001309 0.000000547 0.000000854 10 6 -0.000001448 0.000001279 0.000001810 11 6 -0.000001147 0.000000533 0.000001024 12 6 -0.000000624 -0.000000048 0.000000021 13 6 0.000000353 0.000000026 -0.000000096 14 6 0.000000562 -0.000000491 -0.000000885 15 6 0.000001648 -0.000000454 -0.000001001 16 6 0.000000320 -0.000000829 -0.000000787 17 6 -0.000000703 -0.000001574 -0.000001466 18 6 -0.000000463 -0.000000817 -0.000000951 19 6 -0.000000780 -0.000000022 0.000000860 20 6 -0.000000647 -0.000000575 -0.000000498 21 6 -0.000001363 -0.000000931 -0.000000641 22 6 -0.000001675 -0.000000520 -0.000000125 23 6 -0.000001011 0.000000009 0.000000218 24 6 -0.000000280 0.000000288 0.000000168 25 6 -0.000000221 0.000000096 0.000000043 26 6 0.000000795 0.000000377 0.000000061 27 6 0.000001396 0.000000984 0.000000488 28 6 0.000001771 0.000001204 0.000000653 29 6 0.000001864 0.000000725 0.000000371 30 6 0.000001117 0.000000228 -0.000000225 31 6 0.000000605 -0.000000148 -0.000000216 32 1 -0.000001522 0.000001711 0.000002389 33 1 -0.000001114 0.000000140 0.000000550 34 1 0.000000395 0.000000363 0.000000172 35 1 0.000000529 -0.000000921 -0.000001168 36 1 -0.000001131 -0.000001879 -0.000001751 37 1 -0.000001650 -0.000001414 -0.000000937 38 1 -0.000001946 -0.000000916 -0.000000291 39 1 0.000000162 0.000000719 0.000000785 40 1 0.000000402 0.000000234 0.000000212 41 1 0.000001507 0.000001194 0.000000767 42 1 0.000002003 0.000000999 0.000000435 43 1 0.000000945 -0.000000071 -0.000000364 44 1 -0.000000949 -0.000000499 -0.000000238 45 1 -0.000001017 -0.000000201 0.000000120 46 1 0.000001783 -0.000000028 -0.000000670 47 1 0.000001866 -0.000000840 -0.000001502 48 1 0.000002004 -0.000000208 -0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000046 Search for a local minimum. Step number 277 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 220 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 249 250 251 253 254 255 256 257 258 259 261 262 263 264 266 267 268 269 270 271 272 273 274 275 276 277 DE= 3.50D-11 DEPred=-5.49D-12 R=-6.38D+00 Trust test=-6.38D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00181 0.00211 0.00247 0.00475 0.00656 Eigenvalues --- 0.00696 0.00744 0.01032 0.01234 0.01466 Eigenvalues --- 0.01524 0.01633 0.01735 0.01848 0.01921 Eigenvalues --- 0.01981 0.02013 0.02050 0.02117 0.02162 Eigenvalues --- 0.02177 0.02193 0.02258 0.02264 0.02335 Eigenvalues --- 0.02350 0.02389 0.02460 0.02762 0.02882 Eigenvalues --- 0.03119 0.03611 0.03904 0.04075 0.04462 Eigenvalues --- 0.04520 0.04677 0.05070 0.05156 0.05181 Eigenvalues --- 0.05555 0.05601 0.05690 0.05855 0.06980 Eigenvalues --- 0.07901 0.08346 0.08719 0.09289 0.11020 Eigenvalues --- 0.11569 0.12086 0.12496 0.13109 0.13361 Eigenvalues --- 0.13836 0.14118 0.14637 0.14805 0.15073 Eigenvalues --- 0.15240 0.15376 0.15699 0.15843 0.16686 Eigenvalues --- 0.16868 0.17206 0.18133 0.19243 0.19399 Eigenvalues --- 0.20021 0.20507 0.21024 0.21740 0.22101 Eigenvalues --- 0.22384 0.22469 0.22687 0.23262 0.23382 Eigenvalues --- 0.24198 0.24454 0.25061 0.26048 0.26900 Eigenvalues --- 0.28274 0.28928 0.29175 0.30155 0.30320 Eigenvalues --- 0.32689 0.32878 0.34333 0.35365 0.35564 Eigenvalues --- 0.37011 0.37543 0.37919 0.38505 0.40710 Eigenvalues --- 0.41529 0.41723 0.42379 0.42813 0.43269 Eigenvalues --- 0.43543 0.43949 0.44634 0.45193 0.45660 Eigenvalues --- 0.46382 0.46613 0.46945 0.47400 0.48564 Eigenvalues --- 0.48672 0.49158 0.49290 0.49750 0.51515 Eigenvalues --- 0.51917 0.52517 0.53608 0.53670 0.54967 Eigenvalues --- 0.55743 0.56651 0.57098 0.58755 0.59238 Eigenvalues --- 0.61153 0.62198 0.63195 0.63887 0.66728 Eigenvalues --- 0.69857 0.73612 1.32373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 277 276 275 274 273 272 271 270 269 268 RFO step: Lambda=-1.83592180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80808168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12994 -0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.023214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064255 6.675677 2 9 0 -1.752087 11.004199 3.035852 3 9 0 2.296317 9.258792 -0.100031 4 8 0 1.182297 8.323106 4.443767 5 7 0 1.088870 11.261548 5.002160 6 7 0 2.345380 11.047026 5.440349 7 7 0 2.230180 12.965970 4.247765 8 7 0 -0.469177 7.321266 6.504809 9 7 0 3.560777 4.031870 12.060180 10 6 0 2.985820 12.095761 4.963106 11 6 0 1.043368 12.403343 4.290511 12 6 0 0.041205 10.303143 5.229383 13 6 0 0.060700 9.131443 4.219258 14 6 0 -1.251241 8.299383 4.378402 15 6 0 -1.236365 7.070975 3.468120 16 6 0 -1.416649 7.872524 5.805722 17 6 0 -2.172766 7.350926 8.051042 18 6 0 -0.872587 7.022496 7.785896 19 6 0 2.813051 4.542579 11.337327 20 6 0 0.073905 6.393683 8.712179 21 6 0 -0.174357 6.353322 10.086973 22 6 0 0.717545 5.746439 10.949451 23 6 0 1.888254 5.170114 10.448213 24 6 0 2.150196 5.213587 9.076943 25 6 0 1.249502 5.820101 8.221396 26 6 0 0.169079 9.642183 2.794994 27 6 0 1.207093 9.217001 1.972981 28 6 0 1.289289 9.684021 0.674068 29 6 0 0.369479 10.570376 0.144971 30 6 0 -0.666694 11.007045 0.957910 31 6 0 -0.744667 10.537904 2.253328 32 1 0 4.037237 12.242221 5.144334 33 1 0 0.133761 12.770099 3.844096 34 1 0 1.064419 7.914941 5.314799 35 1 0 -2.087820 8.945204 4.109635 36 1 0 -2.732577 7.191855 8.956070 37 1 0 -1.064054 6.817175 10.490091 38 1 0 0.522163 5.721151 12.011690 39 1 0 3.056751 4.769684 8.691766 40 1 0 1.444443 5.849692 7.159625 41 1 0 1.945716 8.532844 2.358652 42 1 0 0.472463 10.911538 -0.874150 43 1 0 -1.409207 11.707135 0.604462 44 1 0 -0.910995 10.826164 5.183063 45 1 0 0.174134 9.901053 6.231359 46 1 0 -0.369854 6.454995 3.699074 47 1 0 -2.138621 6.477995 3.608780 48 1 0 -1.178037 7.372881 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818797 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664163 4.216764 4.771022 0.000000 5 N 5.382781 3.464626 5.612603 2.992486 0.000000 6 N 6.163557 4.751071 5.822027 3.125008 1.347904 7 N 7.502775 4.601709 5.714094 4.763682 2.185579 8 N 2.552343 5.219532 7.417943 2.824703 4.495696 9 N 9.330555 12.580874 13.296252 9.059890 10.401644 10 C 7.340824 5.230065 5.844585 4.213708 2.072644 11 C 6.332954 3.368433 5.543910 4.085477 1.346184 12 C 3.972972 2.918725 5.880379 2.416575 1.437975 13 C 3.996031 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060934 5.793272 2.434532 3.826175 15 C 3.749582 3.990373 5.477051 2.893034 5.031987 16 C 1.734580 4.194292 7.112368 2.968580 4.290550 17 C 1.713660 6.218963 9.489607 5.021356 5.935226 18 C 2.539399 6.260223 8.788107 4.133275 5.437468 19 C 8.174918 11.467673 12.382360 8.029503 9.394237 20 C 3.976433 7.537360 9.529061 4.813579 6.204071 21 C 4.692614 8.592915 10.877547 6.129138 7.179258 22 C 6.063022 9.816730 11.701291 7.012784 8.119396 23 C 6.751544 10.110970 11.320303 6.818585 8.209998 24 C 6.280715 9.233297 10.030050 5.663237 7.369403 25 C 4.968435 7.923022 9.064578 4.532111 6.324447 26 C 5.196106 2.367273 3.612935 2.342014 2.887895 27 C 6.352439 3.616700 2.342122 2.627631 3.656512 28 C 7.499000 4.070732 1.339461 4.009260 4.610980 29 C 7.723533 3.611985 2.343712 4.918388 4.958581 30 C 6.809029 2.344339 3.599315 4.772158 4.416190 31 C 5.508462 1.358186 4.052408 3.662861 3.382543 32 H 8.245912 6.284479 6.279731 4.899076 3.110434 33 H 6.276693 2.707044 5.706318 4.608121 2.128161 34 H 4.198877 4.761284 5.713483 0.969119 3.361268 35 H 2.833448 2.346313 6.086073 3.345492 4.031552 36 H 2.447652 7.109452 10.562906 6.080037 6.840999 37 H 4.415205 8.577309 11.375600 6.623591 7.382745 38 H 6.760813 10.660603 12.741912 8.029907 8.952690 39 H 7.103610 9.694507 9.900811 5.846869 7.722049 40 H 4.904706 7.334320 8.065374 3.682714 5.836889 41 H 6.510432 4.498883 2.587479 2.230359 3.894630 42 H 8.747238 4.499481 2.580169 5.956852 5.918909 43 H 7.236548 2.554084 4.496843 5.736533 5.077272 44 H 3.719152 2.312931 6.376095 3.345704 2.054689 45 H 3.612798 3.890826 6.708403 2.588783 2.049053 46 H 4.228101 4.800592 5.422449 2.540390 5.189302 47 H 3.536865 4.578665 6.415356 3.889748 5.936378 48 H 4.640893 3.726992 4.690213 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789164 6.651575 0.000000 9 N 9.721716 11.942465 7.610703 0.000000 10 C 1.318245 1.356455 6.091769 10.757573 0.000000 11 C 2.203851 1.314115 5.746165 11.695583 2.078488 12 C 2.430450 3.584108 3.283107 9.918469 3.457620 13 C 3.221844 4.405797 2.963318 9.986803 4.230463 14 C 4.648974 5.823607 2.467781 10.018827 5.719008 15 C 5.703294 6.883004 3.142085 10.299136 6.731293 16 C 4.935972 6.455214 1.300119 8.868125 6.158528 17 C 6.394569 8.085763 2.300854 7.743567 7.658969 18 C 5.661602 7.580925 1.375931 6.846025 6.970901 19 C 8.792093 11.025206 6.468954 1.158634 9.884893 20 C 6.125199 8.232586 2.455164 5.380106 7.419467 21 C 7.069020 9.143591 3.722329 4.820157 8.319635 22 C 7.816411 9.966057 4.862431 3.501061 9.016390 23 C 7.734711 9.966837 5.073005 2.586768 8.902563 24 C 6.876912 9.133827 4.233120 3.505124 8.061404 25 C 6.021288 8.234981 2.855526 4.824523 7.281151 26 C 3.702401 4.172078 4.422302 11.350017 4.319118 27 C 4.082565 4.502901 5.190487 11.583479 4.515748 28 C 5.068584 4.942445 6.532408 12.913172 5.204858 29 C 5.672072 5.102352 7.190799 13.960968 5.690911 30 C 5.400597 4.801292 6.662737 13.776246 5.528811 31 C 4.468188 4.327008 5.338328 12.531547 4.866863 32 H 2.092486 2.143154 6.809880 10.745501 1.076928 33 H 3.226183 2.143895 6.093660 12.474178 3.137061 34 H 3.386234 5.292491 2.029899 8.173751 4.614621 35 H 5.083475 5.901759 3.315725 10.920561 6.032930 36 H 7.280679 8.951955 3.338923 7.695927 8.525967 37 H 7.417262 9.360892 4.060845 5.622469 8.649422 38 H 8.652836 10.755615 5.819696 3.476952 9.817728 39 H 7.105124 9.360100 4.870885 3.484913 8.220665 40 H 5.547961 7.729018 2.501252 5.639041 6.798082 41 H 3.997211 4.827243 4.948762 10.816045 4.534245 42 H 6.587797 5.791741 8.259890 14.972121 6.464743 43 H 6.157797 5.301269 7.411720 14.657554 6.202022 44 H 3.273981 3.914145 3.771806 10.651475 4.104318 45 H 2.579391 4.189951 2.672812 8.938222 3.785603 46 H 5.611709 7.032356 2.938101 9.551412 6.684053 47 H 6.658600 7.847837 3.447482 10.482978 7.723561 48 H 5.917151 6.798898 4.142324 11.246169 6.789020 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417022 1.547131 0.000000 14 C 4.702706 2.531728 1.561679 0.000000 15 C 5.857274 3.896299 2.547963 1.528993 0.000000 16 C 5.373627 2.892303 2.506852 1.498936 2.477774 17 C 7.071918 4.645321 4.779245 3.903468 4.685977 18 C 6.696425 4.258335 4.247304 3.658529 4.333344 19 C 10.704252 8.841618 8.905056 8.891496 9.204074 20 C 7.523763 5.235916 5.261354 4.916231 5.447539 21 C 8.466674 6.264481 6.496406 6.126550 6.741817 22 C 9.421360 7.344397 7.562090 7.319313 7.844901 23 C 9.536809 7.549553 7.604733 7.516074 7.880242 24 C 8.707904 6.719757 6.581238 6.570251 6.810108 25 C 7.670295 5.523566 5.328729 5.212404 5.507980 26 C 3.259594 2.525762 1.516947 2.515473 3.006574 27 C 3.943416 3.625349 2.523350 3.559702 3.579295 28 C 4.531428 4.763604 3.792511 4.700383 4.584066 29 C 4.582509 5.102002 4.331937 5.070116 5.086046 30 C 3.997522 4.386580 3.831889 4.401465 4.703013 31 C 3.290448 3.087008 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132792 6.640831 7.573794 33 H 1.077581 2.830805 3.658674 4.710734 5.873552 34 H 4.603842 2.599572 1.920297 2.527235 3.068567 35 H 4.668595 2.762351 2.159361 1.090497 2.156212 36 H 7.948887 5.591259 5.831106 4.937208 5.689539 37 H 8.607049 6.406919 6.778219 6.291639 7.028668 38 H 10.224477 8.199125 8.518511 8.249808 8.826495 39 H 9.038667 7.190325 6.928535 7.044337 7.142357 40 H 7.165404 5.052538 4.618484 4.582893 4.722867 41 H 4.418944 3.873270 2.715411 3.788724 3.673366 42 H 5.406028 6.148923 5.411201 6.114231 6.043619 43 H 4.481828 5.046265 4.675635 5.087273 5.452008 44 H 2.665272 1.087374 2.178346 2.673550 4.141056 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142462 4.161618 2.760316 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807268 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718650 6.598853 5.687406 0.000000 20 C 3.585556 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522066 4.930384 3.751822 2.449279 2.415918 25 C 4.142014 3.752913 2.477635 3.712920 1.397101 26 C 3.835454 6.193556 5.732097 10.294076 6.750918 27 C 4.835446 7.200590 6.552168 10.588688 7.394053 28 C 6.077622 8.476372 7.895284 11.935718 8.770103 29 C 6.520180 8.906953 8.515510 12.945046 9.535679 30 C 5.821420 8.120835 7.908249 12.713389 9.053191 31 C 4.491694 6.768292 6.556201 11.450779 7.717602 32 H 7.019727 8.422461 7.637392 9.956721 7.914728 33 H 5.498908 7.237810 7.041694 11.446361 8.022499 34 H 2.529526 4.276038 3.264165 7.120491 3.851952 35 H 2.116087 4.252484 4.323019 9.779631 5.689176 36 H 3.481332 1.075997 2.203986 6.591133 2.927952 37 H 4.814707 2.731866 2.718729 4.574226 2.152968 38 H 6.848462 5.060191 4.636395 2.663075 3.397059 39 H 6.161832 5.866956 4.619032 2.666451 3.396344 40 H 3.756428 4.016532 2.671388 4.586374 2.141197 41 H 4.860433 7.124754 6.299124 9.863625 6.960387 42 H 7.577931 9.966657 9.588024 13.970046 10.605073 43 H 6.461997 8.660897 8.591088 13.577655 9.806501 44 H 3.060618 4.679172 4.609133 9.551279 5.750789 45 H 2.612793 3.914375 3.434865 7.857992 4.297227 46 H 2.746476 4.795081 4.156550 8.493005 5.033080 47 H 2.700464 4.527346 4.398593 9.380583 5.563008 48 H 3.426835 5.714414 5.382092 10.168005 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396740 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006716 9.053884 9.029215 7.937265 6.724691 27 C 8.714696 9.636466 9.416519 8.208718 7.112202 28 C 10.091510 11.018845 10.782765 9.556895 8.479010 29 C 10.813079 11.837580 11.731423 10.566279 9.411067 30 C 10.258621 11.376335 11.430808 10.364252 9.128769 31 C 8.899549 10.035874 10.144042 9.126353 7.864618 32 H 8.766204 9.322818 9.097469 8.272124 7.647444 33 H 8.957871 10.007930 10.220194 9.410078 8.289035 34 H 5.171737 6.047482 5.879177 4.757095 3.587606 35 H 6.790269 8.055139 8.380814 7.520631 6.149029 36 H 2.920028 4.238648 5.259848 5.269689 4.275325 37 H 1.081307 2.128752 3.380930 3.860036 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304936 9.114510 8.760836 7.496313 6.497342 42 H 11.888731 12.904878 12.773579 11.589033 10.452535 43 H 10.959296 12.127315 12.268061 11.252486 9.987171 44 H 6.678119 7.855380 8.218790 7.485600 6.241785 45 H 5.251056 6.310032 6.565199 5.828765 4.665922 46 H 6.391698 7.365627 7.231933 6.067390 4.845286 47 H 6.770588 7.910646 8.043888 7.063532 5.760940 48 H 7.795469 8.883880 8.868128 7.746126 6.474169 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219410 5.217199 5.837712 6.421927 6.417069 33 H 3.299351 4.156636 4.572548 4.310205 3.475508 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703268 3.936447 4.873790 4.939439 4.025439 36 H 7.237581 8.269568 9.538231 9.933409 9.099127 37 H 8.289500 9.135559 10.493394 11.097884 10.419951 38 H 10.022307 10.652031 12.034720 12.820191 12.310162 39 H 8.176296 8.266918 9.568600 10.673198 10.610431 40 H 5.921110 6.188407 7.535821 8.523249 8.337653 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875978 4.168973 5.145559 5.204556 4.236073 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356483 3.618679 4.725466 5.487679 5.321960 47 H 3.999977 4.622964 5.535495 5.919131 5.450319 48 H 2.664986 3.048436 3.806708 4.220469 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842023 0.000000 33 H 2.878345 4.148060 0.000000 34 H 4.418748 5.252815 5.157679 0.000000 35 H 2.790453 7.032585 4.431225 3.528523 0.000000 36 H 7.750780 9.266386 8.091043 5.310263 5.194023 37 H 9.043788 9.166865 9.002294 5.702555 6.803442 38 H 10.955893 10.101518 10.795744 7.067892 8.924628 39 H 9.443338 8.329732 9.800531 5.026523 8.055898 40 H 7.130448 7.186683 7.784770 2.795184 5.600136 41 H 3.357011 5.088611 4.841906 3.145996 4.416491 42 H 3.376704 7.120428 5.082402 6.901674 5.937983 43 H 2.127786 7.110592 3.742442 6.533516 4.513870 44 H 2.948577 5.147011 2.581323 3.520631 2.464787 45 H 4.132132 4.646101 3.732570 2.361638 3.245273 46 H 4.347507 7.416416 6.336812 2.607517 3.053049 47 H 4.501469 8.586353 6.694002 3.903176 2.518046 48 H 3.199106 7.636114 5.733034 3.698601 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297297 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281169 4.940367 4.283844 0.000000 40 H 4.740898 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838695 10.154470 7.450108 5.522673 42 H 10.988246 12.176645 13.891993 11.657945 9.545081 43 H 9.585845 11.034333 13.026398 11.553246 9.242463 44 H 5.546345 6.652816 8.645533 8.045804 5.849800 45 H 4.817963 5.401871 7.141773 6.379187 4.346135 46 H 5.810458 6.836007 8.392485 6.285608 3.953920 47 H 5.427328 6.972961 8.846552 7.466389 5.083465 48 H 6.717025 8.086100 9.876453 7.999752 5.623563 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213781 4.689127 0.000000 45 H 4.473071 7.183199 6.118078 1.769820 0.000000 46 H 3.387632 6.440858 6.184000 4.647814 4.310882 47 H 4.739940 6.824275 6.074691 4.784559 4.893270 48 H 3.332807 5.111113 4.706336 4.428248 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395152 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117251878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719226050 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000003 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000473 -0.000001636 -0.000001696 2 9 0.000000059 -0.000000569 -0.000000649 3 9 0.000002377 0.000001710 0.000001109 4 8 0.000000656 0.000000551 0.000000218 5 7 -0.000000961 0.000000336 0.000000873 6 7 -0.000001167 0.000000969 0.000001324 7 7 -0.000001323 0.000001085 0.000001625 8 7 -0.000000014 -0.000000522 -0.000000374 9 7 -0.000001292 0.000000506 0.000000875 10 6 -0.000001289 0.000001250 0.000001859 11 6 -0.000001243 0.000000507 0.000000849 12 6 -0.000000762 -0.000000120 0.000000148 13 6 0.000000394 0.000000062 0.000000007 14 6 0.000000715 -0.000000573 -0.000000883 15 6 0.000001682 -0.000000429 -0.000000951 16 6 0.000000130 -0.000000842 -0.000000955 17 6 -0.000000686 -0.000001562 -0.000001387 18 6 -0.000000347 -0.000000900 -0.000000917 19 6 -0.000000668 -0.000000046 0.000001064 20 6 -0.000000678 -0.000000591 -0.000000395 21 6 -0.000001343 -0.000000844 -0.000000775 22 6 -0.000001797 -0.000000461 -0.000000122 23 6 -0.000000963 -0.000000027 0.000000195 24 6 -0.000000230 0.000000290 -0.000000039 25 6 -0.000000267 0.000000065 -0.000000046 26 6 0.000000869 0.000000314 0.000000036 27 6 0.000001386 0.000000947 0.000000466 28 6 0.000001884 0.000001051 0.000000754 29 6 0.000001699 0.000000791 0.000000319 30 6 0.000001102 0.000000268 -0.000000144 31 6 0.000000685 -0.000000074 -0.000000187 32 1 -0.000001553 0.000001733 0.000002388 33 1 -0.000001140 0.000000134 0.000000532 34 1 0.000000289 0.000000328 0.000000384 35 1 0.000000377 -0.000000826 -0.000001173 36 1 -0.000001120 -0.000001911 -0.000001724 37 1 -0.000001683 -0.000001393 -0.000000920 38 1 -0.000001951 -0.000000911 -0.000000221 39 1 0.000000167 0.000000686 0.000000799 40 1 0.000000360 0.000000222 0.000000223 41 1 0.000001489 0.000001227 0.000000790 42 1 0.000002039 0.000001039 0.000000416 43 1 0.000000915 -0.000000019 -0.000000379 44 1 -0.000000938 -0.000000540 -0.000000288 45 1 -0.000001004 -0.000000183 0.000000111 46 1 0.000001791 -0.000000037 -0.000000659 47 1 0.000001810 -0.000000846 -0.000001528 48 1 0.000002018 -0.000000207 -0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000592 RMS 0.000000065 Search for a local minimum. Step number 278 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 278 DE= -2.32D-11 DEPred=-2.02D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00010 0.00020 0.00182 0.00218 Eigenvalues --- 0.00339 0.00634 0.00787 0.00961 0.01137 Eigenvalues --- 0.01259 0.01395 0.01532 0.01625 0.01743 Eigenvalues --- 0.01845 0.01944 0.01981 0.02065 0.02092 Eigenvalues --- 0.02148 0.02158 0.02176 0.02226 0.02266 Eigenvalues --- 0.02288 0.02353 0.02392 0.02474 0.02731 Eigenvalues --- 0.02788 0.03281 0.03417 0.03849 0.03974 Eigenvalues --- 0.04077 0.04455 0.04724 0.04892 0.04990 Eigenvalues --- 0.05364 0.05508 0.05596 0.05674 0.06583 Eigenvalues --- 0.06962 0.07405 0.08341 0.08766 0.10022 Eigenvalues --- 0.10631 0.11359 0.12191 0.12506 0.13044 Eigenvalues --- 0.13181 0.13770 0.13937 0.14241 0.14789 Eigenvalues --- 0.14898 0.15072 0.15466 0.15618 0.15935 Eigenvalues --- 0.16301 0.17002 0.17324 0.17814 0.18883 Eigenvalues --- 0.19673 0.19991 0.20338 0.21315 0.21461 Eigenvalues --- 0.21946 0.22035 0.22240 0.22632 0.23138 Eigenvalues --- 0.23166 0.23838 0.24063 0.24658 0.25163 Eigenvalues --- 0.27051 0.27624 0.28845 0.29053 0.29184 Eigenvalues --- 0.29472 0.31345 0.32190 0.32676 0.34349 Eigenvalues --- 0.34918 0.35813 0.36720 0.37188 0.37958 Eigenvalues --- 0.39902 0.40230 0.40729 0.41445 0.41914 Eigenvalues --- 0.42817 0.43179 0.44185 0.44441 0.44964 Eigenvalues --- 0.45179 0.45298 0.46689 0.47536 0.47946 Eigenvalues --- 0.48489 0.49194 0.49738 0.50668 0.51065 Eigenvalues --- 0.51424 0.52199 0.53696 0.53962 0.54406 Eigenvalues --- 0.56672 0.57573 0.58680 0.58917 0.59404 Eigenvalues --- 0.62003 0.62761 0.63104 0.65492 0.69271 Eigenvalues --- 0.73632 0.80747 1.33115 Eigenvalue 1 is 3.60D-07 Eigenvector: D63 D65 D67 D64 D66 1 0.34136 0.33584 0.32965 0.29113 0.28561 D68 D19 D17 D18 D32 1 0.27942 0.22228 0.20471 0.19468 0.14239 Eigenvalue 2 is 9.67D-05 Eigenvector: D7 D6 D5 D58 D55 1 -0.29504 -0.29287 -0.24955 0.17878 0.17546 D59 D56 D57 D54 D34 1 0.17266 0.16934 0.16905 0.16573 -0.15312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 278 277 276 275 274 273 272 271 270 269 RFO step: Lambda=-2.92306683D-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: -0.19895 1.19895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 -0.00000 0.00001 0.00001 3.27789 R2 3.23835 0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00001 -0.00001 2.53121 R5 2.64683 0.00000 -0.00000 0.00000 0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54716 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 -0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 -0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00001 0.00001 2.48333 R13 2.45687 0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03634 R18 2.92365 -0.00000 -0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 -0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 -0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86661 -0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 -0.00000 0.00000 0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58321 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 -0.00000 0.00001 0.00000 2.64154 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R39 2.63946 0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61238 0.00000 -0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 -0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 0.00001 0.00001 2.62574 R45 2.61305 -0.00000 -0.00000 -0.00001 -0.00001 2.61304 R46 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 -0.00000 0.00001 0.00001 2.60775 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04089 A1 1.56068 -0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 -0.00000 0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 0.00000 0.00000 1.91597 A4 2.11967 0.00000 0.00000 0.00001 0.00001 2.11968 A5 2.24492 -0.00000 0.00000 -0.00002 -0.00002 2.24490 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 -0.00000 -0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 0.00000 0.00000 0.00001 0.00001 2.11952 A11 2.14763 -0.00000 -0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 -0.00001 -0.00001 1.92815 A13 2.13674 -0.00000 -0.00000 0.00000 0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00001 0.00001 2.21825 A15 1.97405 0.00000 -0.00000 -0.00001 -0.00001 1.97404 A16 1.88671 0.00000 0.00000 0.00001 0.00001 1.88672 A17 1.87851 -0.00000 -0.00000 0.00001 0.00001 1.87852 A18 1.92570 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90080 A21 1.92038 0.00000 0.00000 0.00001 0.00001 1.92039 A22 1.92719 0.00000 0.00000 -0.00001 -0.00001 1.92718 A23 1.86251 -0.00000 -0.00000 0.00000 0.00000 1.86252 A24 1.90328 -0.00000 0.00000 0.00001 0.00001 1.90328 A25 1.93791 -0.00000 0.00000 -0.00001 -0.00001 1.93790 A26 1.91249 0.00000 -0.00000 -0.00000 -0.00000 1.91249 A27 1.93822 0.00000 -0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 -0.00000 0.00000 -0.00000 -0.00000 1.91927 A29 1.87950 0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A32 1.89514 0.00000 -0.00000 0.00000 0.00000 1.89514 A33 1.91373 -0.00000 -0.00000 -0.00000 -0.00000 1.91372 A34 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00001 0.00001 1.90100 A37 1.89441 0.00000 -0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00000 -0.00000 -0.00000 1.98503 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14217 A41 2.15597 0.00000 -0.00000 0.00000 0.00000 2.15597 A42 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A43 2.11098 -0.00000 0.00000 -0.00001 -0.00001 2.11097 A44 2.24270 -0.00000 -0.00000 0.00000 0.00000 2.24270 A45 1.99028 -0.00000 -0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 -0.00000 -0.00000 2.08532 A47 2.20752 -0.00000 -0.00000 0.00000 0.00000 2.20752 A48 2.11673 -0.00000 -0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 0.00000 -0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 -0.00000 0.00001 0.00001 2.09496 A53 2.07946 -0.00000 0.00000 -0.00001 -0.00001 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 0.00000 2.09217 A55 2.10305 0.00000 -0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 -0.00000 0.00000 -0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A62 2.10172 0.00000 -0.00000 0.00000 0.00000 2.10172 A63 2.10710 0.00000 -0.00000 0.00000 0.00000 2.10710 A64 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A65 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A66 2.10060 0.00000 -0.00000 -0.00000 -0.00000 2.10060 A67 2.13658 -0.00000 0.00000 0.00000 0.00000 2.13658 A68 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 A69 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A70 2.08740 -0.00000 -0.00000 -0.00000 -0.00000 2.08740 A71 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A72 2.07184 -0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 0.00000 -0.00000 0.00000 0.00000 2.13702 A75 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 A76 2.09480 0.00000 -0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A82 2.05562 -0.00000 -0.00000 0.00000 0.00000 2.05562 A83 2.15071 -0.00000 0.00000 -0.00001 -0.00001 2.15071 A84 3.14442 0.00000 0.00000 0.00001 0.00001 3.14443 A85 3.14250 0.00000 -0.00000 0.00001 0.00001 3.14251 D1 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D2 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D3 0.00628 -0.00000 -0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 -0.00000 0.00000 -0.00001 -0.00001 -3.10944 D5 1.14841 -0.00000 -0.00000 -0.00005 -0.00005 1.14836 D6 -0.95341 0.00000 -0.00000 -0.00006 -0.00006 -0.95346 D7 -3.03070 -0.00000 -0.00000 -0.00005 -0.00005 -3.03076 D8 0.00644 0.00000 0.00000 -0.00001 -0.00001 0.00643 D9 3.07642 0.00000 0.00000 -0.00000 -0.00000 3.07641 D10 -0.00874 -0.00000 -0.00000 0.00002 0.00002 -0.00872 D11 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D12 -3.07211 -0.00000 -0.00000 0.00001 0.00001 -3.07210 D13 0.07871 -0.00000 -0.00000 -0.00001 -0.00001 0.07870 D14 -1.41113 -0.00000 -0.00000 0.00001 0.00001 -1.41112 D15 2.73448 -0.00000 -0.00000 0.00002 0.00002 2.73449 D16 0.68389 -0.00000 -0.00000 0.00000 0.00000 0.68389 D17 1.64417 -0.00000 -0.00000 0.00002 0.00002 1.64419 D18 -0.49341 -0.00000 0.00000 0.00003 0.00003 -0.49338 D19 -2.54400 -0.00000 -0.00000 0.00001 0.00001 -2.54398 D20 -0.00235 -0.00000 -0.00000 -0.00000 -0.00000 -0.00235 D21 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13088 D22 -0.00265 -0.00000 -0.00000 0.00001 0.00001 -0.00264 D23 -3.13572 0.00000 -0.00000 0.00001 0.00001 -3.13571 D24 0.00668 0.00000 0.00000 -0.00002 -0.00002 0.00666 D25 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0.00000 0.00000 0.00008 D98 -3.13378 0.00000 0.00000 -0.00001 -0.00001 -3.13379 D99 3.13925 -0.00000 0.00000 0.00001 0.00001 3.13926 D100 0.00540 0.00000 -0.00000 0.00000 0.00000 0.00540 D101 3.13457 -0.00000 -0.00000 0.00001 0.00001 3.13457 D102 -0.01706 0.00000 -0.00000 0.00001 0.00001 -0.01706 D103 -0.00496 -0.00000 -0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 0.00000 -0.00000 -0.00001 -0.00001 3.12659 D105 0.03258 0.00000 -0.00000 0.00000 0.00000 0.03259 D106 -3.13462 -0.00000 -0.00000 -0.00002 -0.00002 -3.13464 D107 -3.11112 0.00000 -0.00000 0.00002 0.00002 -3.11111 D108 0.00486 -0.00000 -0.00000 -0.00000 -0.00001 0.00485 D109 -3.13947 0.00000 0.00000 0.00001 0.00001 -3.13946 D110 -0.00047 0.00000 0.00000 0.00001 0.00001 -0.00046 D111 0.01227 0.00000 0.00000 0.00001 0.00001 0.01228 D112 -3.13192 0.00000 0.00000 0.00001 0.00001 -3.13191 D113 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 -0.00000 -0.00000 -0.00002 -0.00002 -0.00495 D115 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 -0.00000 -0.00000 -0.00001 -0.00002 3.13924 D117 -0.00627 -0.00000 -0.00000 -0.00001 -0.00001 -0.00628 D118 3.12993 -0.00000 0.00000 -0.00001 -0.00001 3.12993 D119 -3.13917 -0.00000 0.00000 0.00001 0.00001 -3.13916 D120 -0.00296 0.00000 0.00000 0.00001 0.00001 -0.00295 D121 3.11709 0.00000 0.00000 -0.00001 -0.00001 3.11708 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D123 -0.01925 -0.00000 0.00000 -0.00001 -0.00001 -0.01926 D124 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.580558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904990 8.064288 6.675683 2 9 0 -1.752112 11.004193 3.035875 3 9 0 2.296305 9.258856 -0.100033 4 8 0 1.182297 8.323085 4.443742 5 7 0 1.088886 11.261512 5.002149 6 7 0 2.345398 11.046984 5.440319 7 7 0 2.230196 12.965923 4.247733 8 7 0 -0.469184 7.321252 6.504809 9 7 0 3.560780 4.031919 12.060210 10 6 0 2.985842 12.095711 4.963067 11 6 0 1.043371 12.403311 4.290508 12 6 0 0.041209 10.303123 5.229379 13 6 0 0.060699 9.131429 4.219249 14 6 0 -1.251234 8.299359 4.378391 15 6 0 -1.236338 7.070941 3.468121 16 6 0 -1.416645 7.872518 5.805718 17 6 0 -2.172762 7.350961 8.051051 18 6 0 -0.872594 7.022497 7.785901 19 6 0 2.813057 4.542612 11.337345 20 6 0 0.073893 6.393677 8.712183 21 6 0 -0.174383 6.353298 10.086974 22 6 0 0.717525 5.746428 10.949457 23 6 0 1.888251 5.170126 10.448225 24 6 0 2.150197 5.213605 9.076954 25 6 0 1.249497 5.820108 8.221406 26 6 0 0.169064 9.642187 2.794989 27 6 0 1.207084 9.217032 1.972970 28 6 0 1.289277 9.684070 0.674070 29 6 0 0.369465 10.570428 0.144984 30 6 0 -0.666714 11.007081 0.957927 31 6 0 -0.744694 10.537911 2.253338 32 1 0 4.037263 12.242167 5.144280 33 1 0 0.133756 12.770072 3.844111 34 1 0 1.064447 7.914949 5.314794 35 1 0 -2.087819 8.945174 4.109609 36 1 0 -2.732573 7.191918 8.956083 37 1 0 -1.064094 6.817124 10.490094 38 1 0 0.522136 5.721134 12.011696 39 1 0 3.056763 4.769720 8.691783 40 1 0 1.444445 5.849707 7.159638 41 1 0 1.945716 8.532881 2.358633 42 1 0 0.472460 10.911616 -0.874128 43 1 0 -1.409226 11.707178 0.604487 44 1 0 -0.910990 10.826148 5.183054 45 1 0 0.174132 9.901024 6.231353 46 1 0 -0.369843 6.454955 3.699114 47 1 0 -2.138609 6.477977 3.608750 48 1 0 -1.177966 7.372842 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818752 0.000000 3 F 8.625010 5.410157 0.000000 4 O 4.664167 4.216775 4.771014 0.000000 5 N 5.382751 3.464638 5.612553 2.992474 0.000000 6 N 6.163536 4.751081 5.821968 3.124996 1.347902 7 N 7.502739 4.601713 5.713999 4.763660 2.185577 8 N 2.552343 5.219527 7.417963 2.824722 4.495689 9 N 9.330558 12.580861 13.296288 9.059904 10.401611 10 C 7.340799 5.230076 5.844500 4.213690 2.072645 11 C 6.332909 3.368436 5.543851 4.085465 1.346183 12 C 3.972942 2.918726 5.880355 2.416580 1.437974 13 C 3.996019 2.862500 4.865220 1.400643 2.491457 14 C 2.840373 3.060941 5.793268 2.434525 3.826172 15 C 3.749612 3.990405 5.477067 2.893008 5.031977 16 C 1.734585 4.194277 7.112372 2.968584 4.290536 17 C 1.713660 6.218926 9.489615 5.021367 5.935197 18 C 2.539399 6.260208 8.788127 4.133296 5.437456 19 C 8.174922 11.467659 12.382391 8.029515 9.394205 20 C 3.976432 7.537348 9.529087 4.813601 6.204061 21 C 4.692611 8.592907 10.877576 6.129168 7.179266 22 C 6.063021 9.816720 11.701321 7.012810 8.119393 23 C 6.751548 10.110960 11.320334 6.818602 8.209976 24 C 6.280717 9.233286 10.030080 5.663246 7.369370 25 C 4.968437 7.923013 9.064610 4.532125 6.324421 26 C 5.196091 2.367278 3.612928 2.342020 2.887878 27 C 6.352439 3.616705 2.342113 2.627636 3.656473 28 C 7.498996 4.070737 1.339458 4.009259 4.610937 29 C 7.723524 3.611992 2.343708 4.918391 4.958549 30 C 6.809013 2.344348 3.599313 4.772169 4.416175 31 C 5.508432 1.358188 4.052408 3.662871 3.382540 32 H 8.245892 6.284490 6.279641 4.899060 3.110436 33 H 6.276638 2.707041 5.706270 4.608112 2.128163 34 H 4.198898 4.761292 5.713485 0.969120 3.361224 35 H 2.833454 2.346309 6.086052 3.345489 4.031563 36 H 2.447648 7.109403 10.562911 6.080047 6.840961 37 H 4.415206 8.577313 11.375637 6.623636 7.382781 38 H 6.760813 10.660595 12.741943 8.029937 8.952695 39 H 7.103614 9.694495 9.900841 5.846869 7.722002 40 H 4.904709 7.334312 8.065407 3.682718 5.836850 41 H 6.510442 4.498885 2.587468 2.230360 3.894581 42 H 8.747234 4.499491 2.580165 5.956854 5.918872 43 H 7.236531 2.554096 4.496842 5.736546 5.077264 44 H 3.719120 2.312913 6.376060 3.345708 2.054695 45 H 3.612758 3.890820 6.708386 2.588792 2.049060 46 H 4.228107 4.800638 5.422520 2.540377 5.189295 47 H 3.536920 4.578668 6.415359 3.889738 5.936371 48 H 4.640932 3.727043 4.690194 3.248617 5.187260 6 7 8 9 10 6 N 0.000000 7 N 2.262268 0.000000 8 N 4.789164 6.651568 0.000000 9 N 9.721690 11.942432 7.610703 0.000000 10 C 1.318243 1.356456 6.091768 10.757543 0.000000 11 C 2.203851 1.314121 5.746153 11.695547 2.078496 12 C 2.430455 3.584103 3.283105 9.918449 3.457623 13 C 3.221835 4.405778 2.963326 9.986803 4.230449 14 C 4.648968 5.823594 2.467782 10.018825 5.719000 15 C 5.703273 6.882984 3.142078 10.299126 6.731269 16 C 4.935963 6.455195 1.300117 8.868124 6.158516 17 C 6.394551 8.085732 2.300853 7.743571 7.658949 18 C 5.661602 7.580914 1.375933 6.846026 6.970899 19 C 8.792069 11.025175 6.468953 1.158633 9.884866 20 C 6.125202 8.232579 2.455163 5.380109 7.419468 21 C 7.069045 9.143607 3.722331 4.820156 8.319661 22 C 7.816423 9.966062 4.862432 3.501059 9.016403 23 C 7.734699 9.966819 5.073004 2.586767 8.902550 24 C 6.876885 9.133796 4.233115 3.505131 8.061375 25 C 6.021270 8.234958 2.855521 4.824527 7.281131 26 C 3.702385 4.172044 4.422314 11.350029 4.319095 27 C 4.082523 4.502832 5.190512 11.583509 4.515690 28 C 5.068536 4.942363 6.532428 12.913199 5.204790 29 C 5.672035 5.102280 7.190817 13.960989 5.690856 30 C 5.400579 4.801247 6.662752 13.776258 5.528782 31 C 4.468185 4.326989 5.338334 12.531552 4.866855 32 H 2.092488 2.143154 6.809883 10.745478 1.076927 33 H 3.226186 2.143905 6.093644 12.474137 3.137072 34 H 3.386184 5.292441 2.029935 8.173753 4.614569 35 H 5.083484 5.901758 3.315733 10.920567 6.032935 36 H 7.280654 8.951914 3.338922 7.695940 8.525939 37 H 7.417316 9.360937 4.060857 5.622462 8.649479 38 H 8.652859 10.755629 5.819699 3.476946 9.817752 39 H 7.105076 9.360050 4.870880 3.484923 8.220615 40 H 5.547925 7.728980 2.501244 5.639045 6.798044 41 H 3.997155 4.827162 4.948794 10.816085 4.534170 42 H 6.587751 5.791656 8.259911 14.972143 6.464675 43 H 6.157786 5.301233 7.411736 14.657563 6.202000 44 H 3.273991 3.914142 3.771807 10.651458 4.104325 45 H 2.579410 4.189958 2.672800 8.938196 3.785620 46 H 5.611690 7.032346 2.938071 9.551378 6.684035 47 H 6.658589 7.847816 3.447499 10.483006 7.723543 48 H 5.917104 6.798856 4.142311 11.246141 6.788969 11 12 13 14 15 11 C 0.000000 12 C 2.509302 0.000000 13 C 3.417007 1.547130 0.000000 14 C 4.702697 2.531731 1.561677 0.000000 15 C 5.857265 3.896300 2.547961 1.528994 0.000000 16 C 5.373605 2.892291 2.506848 1.498938 2.477780 17 C 7.071876 4.645295 4.779238 3.903473 4.685995 18 C 6.696406 4.258327 4.247310 3.658533 4.333345 19 C 10.704218 8.841599 8.905055 8.891493 9.204061 20 C 7.523748 5.235910 5.261360 4.916231 5.447529 21 C 8.466676 6.264489 6.496420 6.126555 6.741807 22 C 9.421351 7.344397 7.562100 7.319315 7.844890 23 C 9.536784 7.549541 7.604736 7.516072 7.880228 24 C 8.707870 6.719737 6.581235 6.570244 6.810090 25 C 7.670268 5.523551 5.328729 5.212399 5.507965 26 C 3.259570 2.525755 1.516948 2.515472 3.006587 27 C 3.943369 3.625336 2.523350 3.559706 3.579314 28 C 4.531375 4.763585 3.792507 4.700385 4.584092 29 C 4.582464 5.101987 4.331938 5.070124 5.086084 30 C 3.997493 4.386573 3.831896 4.401478 4.703057 31 C 3.290434 3.087004 2.547873 3.127867 3.706385 32 H 3.117415 4.442474 5.132780 6.640822 7.573767 33 H 1.077583 2.830790 3.658660 4.710725 5.873552 34 H 4.603802 2.599555 1.920300 2.527251 3.068576 35 H 4.668596 2.762367 2.159361 1.090502 2.156217 36 H 7.948834 5.591224 5.831095 4.937211 5.689559 37 H 8.607076 6.406950 6.778249 6.291657 7.028669 38 H 10.224476 8.199130 8.518525 8.249813 8.826487 39 H 9.038621 7.190296 6.928525 7.044327 7.142337 40 H 7.165368 5.052513 4.618478 4.582883 4.722850 41 H 4.418890 3.873253 2.715408 3.788726 3.673377 42 H 5.405975 6.148906 5.411202 6.114244 6.043667 43 H 4.481806 5.046262 4.675646 5.087293 5.452062 44 H 2.665259 1.087375 2.178342 2.673558 4.141066 45 H 3.283884 1.087797 2.157245 2.833808 4.199315 46 H 6.142463 4.161619 2.760329 2.154088 1.087939 47 H 6.760132 4.691460 3.500068 2.167306 1.088796 48 H 5.807248 4.235985 2.801811 2.164205 1.088541 16 17 18 19 20 16 C 0.000000 17 C 2.425954 0.000000 18 C 2.222533 1.366978 0.000000 19 C 7.718650 6.598859 5.687408 0.000000 20 C 3.585555 2.530008 1.466031 4.221486 0.000000 21 C 4.709606 3.022223 2.496049 3.710365 1.397613 22 C 5.960955 4.396481 3.763631 2.447629 2.416318 23 C 6.306990 5.195604 4.259285 1.428137 2.793352 24 C 5.522062 4.930389 3.751823 2.449282 2.415920 25 C 4.142010 3.752917 2.477635 3.712922 1.397100 26 C 3.835452 6.193549 5.732105 10.294086 6.750930 27 C 4.835456 7.200600 6.552191 10.588714 7.394081 28 C 6.077627 8.476377 7.895302 11.935742 8.770125 29 C 6.520186 8.906951 8.515523 12.945063 9.535696 30 C 5.821423 8.120825 7.908257 12.713398 9.053203 31 C 4.491687 6.768272 6.556200 11.450782 7.717605 32 H 7.019719 8.422447 7.637396 9.956700 7.914737 33 H 5.498881 7.237758 7.041667 11.446323 8.022476 34 H 2.529550 4.276062 3.264195 7.120493 3.851976 35 H 2.116093 4.252492 4.323029 9.779637 5.689183 36 H 3.481333 1.075996 2.203985 6.591149 2.927956 37 H 4.814719 2.731860 2.718733 4.574225 2.152971 38 H 6.848466 5.060190 4.636395 2.663077 3.397061 39 H 6.161827 5.866965 4.619034 2.666453 3.396347 40 H 3.756422 4.016537 2.671388 4.586375 2.141195 41 H 4.860447 7.124775 6.299157 9.863661 6.960425 42 H 7.577941 9.966659 9.588041 13.970064 10.605093 43 H 6.462003 8.660885 8.591096 13.577663 9.806511 44 H 3.060610 4.679146 4.609127 9.551264 5.750786 45 H 2.612772 3.914337 3.434847 7.857968 4.297214 46 H 2.746463 4.795070 4.156524 8.492966 5.033042 47 H 2.700490 4.527395 4.398623 9.380609 5.563029 48 H 3.426842 5.714435 5.382091 10.167976 6.486003 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.405173 1.397840 0.000000 24 C 2.778976 2.417171 1.396742 0.000000 25 C 2.406671 2.780411 2.406076 1.382414 0.000000 26 C 8.006734 9.053899 9.029227 7.937274 6.724703 27 C 8.714728 9.636497 9.416548 8.208744 7.112232 28 C 10.091536 11.018870 10.782790 9.556919 8.479037 29 C 10.813099 11.837599 11.731442 10.566298 9.411089 30 C 10.258635 11.376347 11.430820 10.364264 9.128784 31 C 8.899556 10.035880 10.144047 9.126356 7.864624 32 H 8.766240 9.322841 9.097464 8.272100 7.647430 33 H 8.957861 10.007912 10.220164 9.410042 8.289005 34 H 5.171765 6.047501 5.879185 4.757097 3.587618 35 H 6.790283 8.055150 8.380821 7.520632 6.149031 36 H 2.920023 4.238650 5.259861 5.269703 4.275335 37 H 1.081307 2.128748 3.380930 3.860039 3.390233 38 H 2.142271 1.080355 2.148097 3.394241 3.860718 39 H 3.859350 3.394568 2.147286 1.080395 2.142611 40 H 3.382825 3.860286 3.387270 2.139816 1.079923 41 H 8.304978 9.114551 8.760875 7.496349 6.497382 42 H 11.888752 12.904898 12.773600 11.589055 10.452560 43 H 10.959308 12.127325 12.268071 11.252497 9.987185 44 H 6.678129 7.855382 8.218781 7.485584 6.241773 45 H 5.251060 6.310028 6.565181 5.828738 4.665898 46 H 6.391657 7.365585 7.231892 6.067348 4.845247 47 H 6.770606 7.910667 8.043910 7.063551 5.760959 48 H 7.795456 8.883862 8.868101 7.746091 6.474140 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398944 1.382759 0.000000 29 C 2.815017 2.423803 1.382613 0.000000 30 C 2.436444 2.783112 2.378410 1.387519 0.000000 31 C 1.389483 2.373345 2.712963 2.384861 1.379961 32 H 5.219389 5.217141 5.837641 6.421869 6.417039 33 H 3.299328 4.156597 4.572504 4.310165 3.475478 34 H 3.183469 3.589366 4.971585 5.853332 5.616092 35 H 2.703252 3.936435 4.873774 4.939428 4.025432 36 H 7.237568 8.269574 9.538231 9.933400 9.099107 37 H 8.289529 9.135601 10.493429 11.097913 10.419974 38 H 10.022325 10.652064 12.034747 12.820211 12.310175 39 H 8.176302 8.266943 9.568624 10.673217 10.610443 40 H 5.921120 6.188436 7.535848 8.523272 8.337669 41 H 2.139499 1.078135 2.143338 3.396528 3.861144 42 H 3.894345 3.393709 2.137985 1.079633 2.159458 43 H 3.399042 3.862467 3.373385 2.160343 1.079990 44 H 2.875958 4.168948 5.145527 5.204527 4.236049 45 H 3.446102 4.434936 5.672214 6.126185 5.453385 46 H 3.356532 3.618748 4.725543 5.487762 5.322039 47 H 3.999974 4.622971 5.535503 5.919145 5.450333 48 H 2.664979 3.048418 3.806707 4.220500 3.951986 31 32 33 34 35 31 C 0.000000 32 H 5.842016 0.000000 33 H 2.878329 4.148070 0.000000 34 H 4.418759 5.252764 5.157646 0.000000 35 H 2.790437 7.032590 4.431222 3.528542 0.000000 36 H 7.750750 9.266366 8.090977 5.310284 5.194027 37 H 9.043806 9.166933 9.002307 5.702599 6.803469 38 H 10.955900 10.101554 10.795732 7.067915 8.924644 39 H 9.443341 8.329683 9.800487 5.026514 8.055895 40 H 7.130454 7.186649 7.784734 2.795188 5.600132 41 H 3.357013 5.088536 4.841862 3.146008 4.416481 42 H 3.376709 7.120353 5.082358 6.901683 5.937977 43 H 2.127792 7.110568 3.742419 6.533533 4.513872 44 H 2.948554 5.147020 2.581298 3.520623 2.464807 45 H 4.132127 4.646123 3.732558 2.361617 3.245284 46 H 4.347564 7.416394 6.336824 2.607525 3.053054 47 H 4.501467 8.586334 6.693990 3.903209 2.518035 48 H 3.199138 7.636055 5.733033 3.698579 2.478231 36 37 38 39 40 36 H 0.000000 37 H 2.297277 0.000000 38 H 4.700330 2.456133 0.000000 39 H 6.281187 4.940369 4.283847 0.000000 40 H 4.740910 4.280257 4.940612 2.472531 0.000000 41 H 8.198226 8.838746 10.154513 7.450141 5.522712 42 H 10.988242 12.176675 13.892014 11.657966 9.545108 43 H 9.585822 11.034354 13.026408 11.553257 9.242479 44 H 5.546309 6.652848 8.645541 8.045780 5.849780 45 H 4.817919 5.401899 7.141775 6.379151 4.346100 46 H 5.810450 6.835975 8.392445 6.285569 3.953883 47 H 5.427382 6.972983 8.846574 7.466409 5.083484 48 H 6.717051 8.086102 9.876439 7.999710 5.623528 41 42 43 44 45 41 H 0.000000 42 H 4.275466 0.000000 43 H 4.940529 2.521897 0.000000 44 H 4.625710 6.213751 4.689108 0.000000 45 H 4.473062 7.183186 6.118075 1.769823 0.000000 46 H 3.387695 6.440951 6.184083 4.647822 4.310862 47 H 4.739951 6.824298 6.074714 4.784567 4.893268 48 H 3.332768 5.111156 4.706407 4.428257 4.766180 46 47 48 46 H 0.000000 47 H 1.771223 0.000000 48 H 1.766838 1.768462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395176 0.0704341 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3134615288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2736588588 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000043 0.000001 0.000010 Rot= 1.000000 0.000000 -0.000001 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000512 -0.000001497 -0.000003089 2 9 0.000000936 -0.000001367 -0.000002336 3 9 0.000004970 0.000001141 -0.000000894 4 8 0.000000407 0.000001975 0.000002180 5 7 -0.000004485 0.000003175 0.000002044 6 7 -0.000000636 -0.000002876 0.000003086 7 7 -0.000006503 0.000001081 0.000002984 8 7 0.000001216 -0.000001725 0.000000063 9 7 0.000000899 -0.000000598 0.000002377 10 6 -0.000004666 0.000003484 -0.000001042 11 6 0.000007155 0.000002246 -0.000000949 12 6 0.000000341 -0.000002884 0.000000456 13 6 0.000000243 -0.000001437 -0.000001292 14 6 -0.000002451 0.000001346 -0.000000528 15 6 0.000001118 0.000000969 -0.000001187 16 6 -0.000002438 -0.000000850 -0.000001088 17 6 -0.000002102 -0.000001385 -0.000002109 18 6 0.000000798 0.000000378 -0.000002981 19 6 -0.000003970 0.000001226 -0.000000947 20 6 -0.000000802 -0.000001686 0.000000871 21 6 -0.000000794 -0.000000917 0.000001264 22 6 -0.000000110 -0.000001724 -0.000000564 23 6 -0.000001795 0.000001059 -0.000000398 24 6 -0.000000439 0.000000238 0.000002586 25 6 0.000000740 0.000000468 -0.000000386 26 6 -0.000000401 0.000001714 -0.000000485 27 6 -0.000000197 -0.000000267 0.000004785 28 6 0.000000588 0.000002702 -0.000001919 29 6 0.000000320 0.000002562 0.000000672 30 6 0.000000485 -0.000001166 0.000002563 31 6 0.000003685 -0.000000099 -0.000001521 32 1 -0.000001388 0.000001365 0.000002346 33 1 0.000000578 -0.000000202 0.000001078 34 1 0.000000106 0.000000748 -0.000002056 35 1 0.000002311 -0.000002862 -0.000000063 36 1 -0.000001381 -0.000002261 -0.000000893 37 1 -0.000001376 -0.000001019 -0.000001579 38 1 -0.000001894 -0.000000947 -0.000001370 39 1 -0.000000372 0.000000748 0.000000594 40 1 0.000000359 0.000000329 -0.000000586 41 1 0.000002098 0.000000326 0.000001210 42 1 0.000001536 0.000000611 0.000000762 43 1 0.000001588 -0.000000742 0.000000025 44 1 0.000000150 -0.000000253 0.000000167 45 1 -0.000000884 0.000000751 0.000000251 46 1 0.000001539 -0.000000202 -0.000000994 47 1 0.000002382 -0.000000891 -0.000001426 48 1 0.000002024 -0.000000786 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007155 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006528 RMS 0.000001001 Search for a local minimum. Step number 279 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 DE= 5.02D-10 DEPred=-3.58D-12 R=-1.40D+02 Trust test=-1.40D+02 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00062 0.00123 0.00206 0.00340 Eigenvalues --- 0.00469 0.00623 0.00645 0.00787 0.00985 Eigenvalues --- 0.01456 0.01486 0.01558 0.01648 0.01755 Eigenvalues --- 0.01764 0.01900 0.01989 0.02027 0.02053 Eigenvalues --- 0.02123 0.02150 0.02172 0.02211 0.02239 Eigenvalues --- 0.02311 0.02335 0.02368 0.02522 0.02657 Eigenvalues --- 0.02811 0.03054 0.03372 0.03795 0.04145 Eigenvalues --- 0.04201 0.04624 0.04703 0.04991 0.05196 Eigenvalues --- 0.05315 0.05505 0.05521 0.05647 0.06342 Eigenvalues --- 0.07255 0.07655 0.08100 0.08691 0.09746 Eigenvalues --- 0.10993 0.11433 0.12281 0.12409 0.12908 Eigenvalues --- 0.13565 0.13640 0.14047 0.14553 0.14854 Eigenvalues --- 0.14890 0.15091 0.15562 0.15777 0.16290 Eigenvalues --- 0.16399 0.16721 0.16923 0.18116 0.18792 Eigenvalues --- 0.19445 0.20232 0.20633 0.20959 0.21214 Eigenvalues --- 0.21846 0.22028 0.22413 0.22524 0.23084 Eigenvalues --- 0.23301 0.23639 0.24329 0.24791 0.24987 Eigenvalues --- 0.26325 0.26917 0.28819 0.29383 0.29557 Eigenvalues --- 0.30288 0.31156 0.32478 0.32706 0.34447 Eigenvalues --- 0.35205 0.35655 0.36578 0.37159 0.38155 Eigenvalues --- 0.39872 0.40320 0.40764 0.41429 0.42227 Eigenvalues --- 0.42933 0.43121 0.43510 0.43992 0.44760 Eigenvalues --- 0.45416 0.45998 0.46201 0.47031 0.47683 Eigenvalues --- 0.48199 0.48653 0.48953 0.49284 0.50392 Eigenvalues --- 0.50441 0.51431 0.52392 0.52532 0.53641 Eigenvalues --- 0.54516 0.55680 0.56813 0.58678 0.58983 Eigenvalues --- 0.60224 0.61800 0.62803 0.63232 0.65587 Eigenvalues --- 0.69620 0.73554 1.29732 Eigenvalue 1 is 4.12D-06 Eigenvector: D65 D63 D67 D66 D64 1 0.24704 0.24434 0.23286 0.22113 0.21842 D68 D80 D79 D93 D78 1 0.20695 0.18621 0.18456 0.15025 0.13762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 279 278 277 276 275 274 273 272 271 270 RFO step: Lambda=-6.66218726D-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= 1.00000000D-04 Quartic linear search produced a step of -0.99648. Iteration 1 RMS(Cart)= 0.00040046 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00001 0.00001 0.00001 3.27790 R2 3.23835 0.00000 0.00000 -0.00002 -0.00002 3.23833 R3 2.56660 -0.00000 -0.00000 -0.00001 -0.00001 2.56659 R4 2.53121 0.00000 0.00001 -0.00001 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 0.00003 0.00003 2.64686 R6 1.83137 -0.00000 -0.00000 0.00001 0.00001 1.83138 R7 2.54716 -0.00000 0.00000 0.00008 0.00008 2.54724 R8 2.54392 0.00000 0.00000 0.00003 0.00003 2.54395 R9 2.71738 0.00000 0.00000 0.00003 0.00003 2.71741 R10 2.49112 0.00000 0.00000 -0.00001 -0.00001 2.49111 R11 2.56333 -0.00000 -0.00000 0.00001 0.00001 2.56334 R12 2.48333 -0.00001 -0.00001 -0.00003 -0.00004 2.48329 R13 2.45687 0.00000 0.00000 -0.00001 -0.00000 2.45686 R14 2.60014 -0.00000 -0.00000 0.00002 0.00001 2.60015 R15 2.18950 0.00000 0.00000 -0.00001 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 -0.00001 -0.00001 2.03509 R17 2.03634 -0.00000 -0.00000 -0.00001 -0.00002 2.03632 R18 2.92365 0.00000 0.00000 0.00004 0.00005 2.92370 R19 2.05484 -0.00000 -0.00000 0.00001 0.00001 2.05485 R20 2.05564 -0.00000 -0.00000 0.00002 0.00002 2.05566 R21 2.95114 0.00000 0.00000 0.00003 0.00004 2.95118 R22 2.86662 -0.00000 -0.00000 0.00008 0.00007 2.86669 R23 2.88938 -0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00001 -0.00001 2.83257 R25 2.06075 -0.00000 -0.00001 0.00000 -0.00000 2.06075 R26 2.05591 -0.00000 0.00000 -0.00001 -0.00001 2.05590 R27 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 -0.00000 0.00002 0.00001 2.05706 R29 2.58321 0.00000 0.00000 0.00001 0.00001 2.58323 R30 2.03334 0.00000 0.00000 -0.00001 -0.00000 2.03333 R31 2.77040 0.00000 0.00000 0.00004 0.00004 2.77044 R32 2.69879 -0.00000 -0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00003 0.00003 2.64114 R34 2.64014 0.00000 0.00000 0.00002 0.00003 2.64016 R35 2.61006 -0.00000 -0.00000 -0.00002 -0.00002 2.61004 R36 2.04337 -0.00000 -0.00000 0.00001 0.00000 2.04338 R37 2.64154 -0.00000 -0.00000 0.00004 0.00004 2.64157 R38 2.04158 -0.00000 -0.00000 0.00001 0.00001 2.04158 R39 2.63946 -0.00000 -0.00000 0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00003 -0.00003 2.61235 R41 2.04165 -0.00000 -0.00000 -0.00001 -0.00002 2.04164 R42 2.04076 0.00000 0.00000 -0.00001 -0.00001 2.04075 R43 2.62798 -0.00000 -0.00000 -0.00002 -0.00002 2.62796 R44 2.62574 -0.00000 -0.00001 0.00002 0.00001 2.62575 R45 2.61304 0.00000 0.00001 -0.00004 -0.00003 2.61300 R46 2.03738 0.00000 0.00000 -0.00001 -0.00001 2.03737 R47 2.61276 0.00000 0.00000 0.00001 0.00001 2.61277 R48 2.62203 -0.00000 -0.00000 -0.00001 -0.00002 2.62201 R49 2.04021 -0.00000 -0.00000 0.00000 0.00000 2.04021 R50 2.60775 -0.00000 -0.00001 -0.00003 -0.00004 2.60771 R51 2.04089 -0.00000 -0.00000 0.00001 0.00000 2.04089 A1 1.56068 -0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00010 -0.00010 1.86464 A3 1.91597 -0.00000 -0.00000 -0.00004 -0.00005 1.91592 A4 2.11968 -0.00000 -0.00001 0.00003 0.00002 2.11970 A5 2.24490 0.00000 0.00002 0.00001 0.00002 2.24493 A6 1.78092 -0.00000 -0.00000 -0.00000 -0.00000 1.78092 A7 1.78369 -0.00000 -0.00000 -0.00000 -0.00001 1.78368 A8 1.95957 -0.00000 -0.00000 0.00000 -0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00001 0.00002 2.01603 A10 2.11952 -0.00000 -0.00001 -0.00001 -0.00001 2.11950 A11 2.14763 -0.00000 0.00000 -0.00001 -0.00001 2.14762 A12 1.92815 0.00000 0.00001 0.00003 0.00004 1.92819 A13 2.13674 -0.00000 -0.00000 -0.00007 -0.00007 2.13667 A14 2.21825 -0.00000 -0.00001 0.00003 0.00003 2.21828 A15 1.97404 0.00000 0.00001 0.00003 0.00005 1.97408 A16 1.88672 -0.00000 -0.00001 -0.00004 -0.00005 1.88667 A17 1.87852 -0.00000 -0.00001 0.00001 -0.00000 1.87852 A18 1.92569 -0.00000 0.00000 -0.00001 -0.00000 1.92569 A19 1.89643 0.00000 0.00000 0.00001 0.00002 1.89645 A20 1.90080 0.00000 -0.00000 -0.00001 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0.00000 0.00001 0.00001 0.00002 3.12994 D119 -3.13916 -0.00000 -0.00001 0.00004 0.00003 -3.13912 D120 -0.00295 -0.00000 -0.00001 0.00008 0.00007 -0.00288 D121 3.11708 0.00000 0.00001 0.00010 0.00011 3.11719 D122 0.00083 -0.00000 -0.00001 0.00001 0.00000 0.00083 D123 -0.01926 0.00000 0.00001 0.00006 0.00007 -0.01919 D124 -3.13551 -0.00000 -0.00001 -0.00003 -0.00004 -3.13555 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002269 0.000006 NO RMS Displacement 0.000400 0.000004 NO Predicted change in Energy=-6.497581D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904759 8.064732 6.675868 2 9 0 -1.752148 11.004010 3.035669 3 9 0 2.296394 9.258618 -0.100040 4 8 0 1.182479 8.323280 4.443883 5 7 0 1.088624 11.261869 5.002180 6 7 0 2.345172 11.047596 5.440504 7 7 0 2.229782 12.966339 4.247600 8 7 0 -0.469057 7.321383 6.504855 9 7 0 3.560195 4.030718 12.060096 10 6 0 2.985485 12.096347 4.963147 11 6 0 1.043057 12.403569 4.290356 12 6 0 0.041080 10.303295 5.229346 13 6 0 0.060812 9.131523 4.219274 14 6 0 -1.251098 8.299384 4.378427 15 6 0 -1.236102 7.070873 3.468284 16 6 0 -1.416508 7.872698 5.805794 17 6 0 -2.172529 7.351400 8.051220 18 6 0 -0.872425 7.022722 7.785991 19 6 0 2.812682 4.541659 11.337193 20 6 0 0.074019 6.393716 8.712221 21 6 0 -0.174098 6.353562 10.087066 22 6 0 0.717659 5.746355 10.949451 23 6 0 1.888141 5.169610 10.448102 24 6 0 2.150011 5.213044 9.076816 25 6 0 1.249432 5.819804 8.221349 26 6 0 0.169200 9.642208 2.794947 27 6 0 1.207231 9.217017 1.972982 28 6 0 1.289375 9.683896 0.674040 29 6 0 0.369463 10.570099 0.144856 30 6 0 -0.666726 11.006790 0.957751 31 6 0 -0.744647 10.537797 2.253209 32 1 0 4.036862 12.242988 5.144435 33 1 0 0.133428 12.770080 3.843803 34 1 0 1.064550 7.915266 5.314987 35 1 0 -2.087718 8.945118 4.109570 36 1 0 -2.732288 7.192443 8.956297 37 1 0 -1.063539 6.817824 10.490285 38 1 0 0.522363 5.721141 12.011712 39 1 0 3.056404 4.768878 8.691583 40 1 0 1.444260 5.849359 7.159562 41 1 0 1.945909 8.532981 2.358745 42 1 0 0.472412 10.911194 -0.874294 43 1 0 -1.409307 11.706760 0.604201 44 1 0 -0.911184 10.826203 5.182895 45 1 0 0.173950 9.901286 6.231373 46 1 0 -0.369593 6.454959 3.699392 47 1 0 -2.138372 6.477909 3.608929 48 1 0 -1.177695 7.372706 2.424050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818601 0.000000 3 F 8.624980 5.410153 0.000000 4 O 4.664131 4.216802 4.771048 0.000000 5 N 5.382381 3.464628 5.612876 2.992626 0.000000 6 N 6.163228 4.751122 5.822410 3.125222 1.347944 7 N 7.502383 4.601660 5.714333 4.763756 2.185601 8 N 2.552344 5.219513 7.417900 2.824708 4.495757 9 N 9.330531 12.581259 13.296505 9.060150 10.402518 10 C 7.340457 5.230061 5.844947 4.213846 2.072669 11 C 6.332568 3.368409 5.544108 4.085556 1.346198 12 C 3.972600 2.918713 5.880489 2.416652 1.437991 13 C 3.995936 2.862508 4.865228 1.400658 2.491529 14 C 2.840403 3.060891 5.793229 2.434575 3.826185 15 C 3.749769 3.990366 5.477015 2.893070 5.032061 16 C 1.734588 4.194205 7.112333 2.968596 4.290450 17 C 1.713650 6.218845 9.489562 5.021306 5.934942 18 C 2.539397 6.260201 8.788068 4.133252 5.437434 19 C 8.174908 11.467996 12.382510 8.029690 9.394997 20 C 3.976449 7.537436 9.529038 4.813586 6.204251 21 C 4.692642 8.592968 10.877491 6.129078 7.179276 22 C 6.063027 9.816865 11.701267 7.012775 8.119639 23 C 6.751546 10.111186 11.320334 6.818668 8.210536 24 C 6.280714 9.233503 10.030094 5.663369 7.370039 25 C 4.968452 7.923178 9.064606 4.532231 6.324948 26 C 5.196075 2.367283 3.612900 2.342071 2.887996 27 C 6.352429 3.616707 2.342099 2.627686 3.656711 28 C 7.498959 4.070732 1.339458 4.009292 4.611193 29 C 7.723438 3.611968 2.343719 4.918417 4.958764 30 C 6.808917 2.344332 3.599320 4.772202 4.416303 31 C 5.508361 1.358181 4.052408 3.662916 3.382604 32 H 8.245557 6.284473 6.280144 4.899223 3.110456 33 H 6.276262 2.706933 5.706373 4.608106 2.128131 34 H 4.198779 4.761241 5.713541 0.969126 3.361277 35 H 2.833465 2.346253 6.086011 3.345540 4.031531 36 H 2.447650 7.109328 10.562858 6.079973 6.840661 37 H 4.415275 8.577275 11.375483 6.623441 7.382455 38 H 6.760829 10.660743 12.741878 8.029876 8.952868 39 H 7.103606 9.694762 9.900910 5.847078 7.722874 40 H 4.904671 7.334435 8.065420 3.682896 5.837468 41 H 6.510436 4.498870 2.587473 2.230381 3.894806 42 H 8.747146 4.499455 2.580191 5.956887 5.919092 43 H 7.236428 2.554102 4.496840 5.736590 5.077383 44 H 3.718741 2.312880 6.376149 3.345772 2.054677 45 H 3.612334 3.890807 6.708545 2.588890 2.049080 46 H 4.228220 4.800609 5.422515 2.540436 5.189416 47 H 3.537155 4.578579 6.415290 3.889806 5.936407 48 H 4.641078 3.726989 4.690095 3.248651 5.187345 6 7 8 9 10 6 N 0.000000 7 N 2.262280 0.000000 8 N 4.789300 6.651651 0.000000 9 N 9.722750 11.943635 7.610785 0.000000 10 C 1.318237 1.356459 6.091881 10.758780 0.000000 11 C 2.203861 1.314098 5.746226 11.696558 2.078475 12 C 2.430517 3.584138 3.283133 9.919100 3.457661 13 C 3.221963 4.405797 2.963318 9.987111 4.230513 14 C 4.649069 5.823583 2.467746 10.018887 5.719044 15 C 5.703464 6.883037 3.141955 10.298847 6.731404 16 C 4.935955 6.455120 1.300115 8.868184 6.158475 17 C 6.394320 8.085506 2.300862 7.743523 7.658710 18 C 5.661612 7.580929 1.375941 6.846035 6.970911 19 C 8.792992 11.026211 6.469015 1.158631 9.885931 20 C 6.125428 8.232832 2.455190 5.380098 7.419716 21 C 7.069032 9.143677 3.722353 4.820103 8.319681 22 C 7.816678 9.966419 4.862452 3.500993 9.016722 23 C 7.735349 9.967543 5.073036 2.586768 8.903290 24 C 6.877707 9.134620 4.233153 3.505207 8.062267 25 C 6.021923 8.235577 2.855572 4.824566 7.281809 26 C 3.702559 4.172054 4.422332 11.350359 4.319183 27 C 4.082848 4.502989 5.190496 11.583782 4.515951 28 C 5.068883 4.942583 6.532378 12.913455 5.205108 29 C 5.672329 5.102476 7.190748 13.961276 5.691127 30 C 5.400766 4.801322 6.662707 13.776593 5.528922 31 C 4.468302 4.326966 5.338330 12.531910 4.866901 32 H 2.092471 2.143149 6.810011 10.746858 1.076922 33 H 3.226177 2.143891 6.093644 12.475041 3.137049 34 H 3.386332 5.292487 2.029885 8.174011 4.614675 35 H 5.083533 5.901701 3.315716 10.920674 6.032929 36 H 7.280358 8.951639 3.338923 7.695806 8.525635 37 H 7.416911 9.360626 4.060866 5.622382 8.649085 38 H 8.653007 10.755911 5.819721 3.476823 9.817968 39 H 7.106171 9.361125 4.870927 3.485049 8.221805 40 H 5.548736 7.729681 2.501254 5.639138 6.798858 41 H 3.997492 4.827320 4.948763 10.816307 4.534446 42 H 6.588059 5.791871 8.259840 14.972435 6.464970 43 H 6.157958 5.301308 7.411703 14.657937 6.202128 44 H 3.274024 3.914157 3.771846 10.652124 4.104338 45 H 2.579477 4.190030 2.672855 8.938917 3.785686 46 H 5.611928 7.032449 2.937892 9.550998 6.684226 47 H 6.658744 7.847827 3.447383 10.482587 7.723643 48 H 5.917297 6.798894 4.142194 11.245882 6.789099 11 12 13 14 15 11 C 0.000000 12 C 2.509345 0.000000 13 C 3.417037 1.547154 0.000000 14 C 4.702684 2.531689 1.561696 0.000000 15 C 5.857304 3.896291 2.547989 1.528995 0.000000 16 C 5.373528 2.892171 2.506823 1.498932 2.477786 17 C 7.071669 4.645075 4.779170 3.903475 4.686032 18 C 6.696421 4.258296 4.247287 3.658517 4.333264 19 C 10.705097 8.842173 8.905302 8.891525 9.203766 20 C 7.523979 5.236058 5.261401 4.916226 5.447370 21 C 8.466752 6.264514 6.496402 6.126558 6.741711 22 C 9.421674 7.344594 7.562149 7.319311 7.844705 23 C 9.537408 7.549951 7.604879 7.516066 7.879946 24 C 8.708570 6.720213 6.581409 6.570228 6.809767 25 C 7.670805 5.523938 5.328875 5.212391 5.507693 26 C 3.259598 2.525816 1.516988 2.515519 3.006663 27 C 3.943512 3.625440 2.523373 3.559719 3.579349 28 C 4.531559 4.763687 3.792515 4.700358 4.584073 29 C 4.582631 5.102064 4.331933 5.070058 5.086019 30 C 3.997575 4.386619 3.831902 4.401428 4.703021 31 C 3.290434 3.087029 2.547897 3.127865 3.706413 32 H 3.117387 4.442510 5.132846 6.640881 7.573929 33 H 1.077574 2.830775 3.658600 4.710612 5.873465 34 H 4.603824 2.599521 1.920250 2.527235 3.068601 35 H 4.668545 2.762304 2.159389 1.090500 2.156221 36 H 7.948589 5.590987 5.831023 4.937219 5.689608 37 H 8.606824 6.406729 6.778123 6.291662 7.028678 38 H 10.224740 8.199284 8.518558 8.249820 8.826332 39 H 9.039517 7.190899 6.928765 7.044314 7.141964 40 H 7.165959 5.052939 4.618638 4.582825 4.722496 41 H 4.419016 3.873336 2.715402 3.788738 3.673422 42 H 5.406147 6.148985 5.411199 6.114174 6.043597 43 H 4.481894 5.046316 4.675666 5.087242 5.452011 44 H 2.665289 1.087381 2.178367 2.673486 4.141010 45 H 3.283948 1.087807 2.157285 2.833771 4.199303 46 H 6.142538 4.161622 2.760347 2.154076 1.087933 47 H 6.760124 4.691411 3.500085 2.167291 1.088797 48 H 5.807273 4.235971 2.801814 2.164188 1.088548 16 17 18 19 20 16 C 0.000000 17 C 2.425955 0.000000 18 C 2.222536 1.366984 0.000000 19 C 7.718694 6.598832 5.687418 0.000000 20 C 3.585579 2.530031 1.466052 4.221477 0.000000 21 C 4.709634 3.022263 2.496073 3.710345 1.397631 22 C 5.960975 4.396487 3.763637 2.447602 2.416309 23 C 6.307013 5.195603 4.259294 1.428139 2.793341 24 C 5.522083 4.930392 3.751837 2.449325 2.415917 25 C 4.142043 3.752938 2.477666 3.712935 1.397114 26 C 3.835470 6.193537 5.732121 10.294346 6.750992 27 C 4.835457 7.200575 6.552173 10.588904 7.394088 28 C 6.077594 8.476327 7.895257 11.935908 8.770105 29 C 6.520113 8.906870 8.515463 12.945262 9.535680 30 C 5.821360 8.120753 7.908222 12.713655 9.053230 31 C 4.491660 6.768228 6.556200 11.451070 7.717672 32 H 7.019692 8.422207 7.637414 9.957878 7.914998 33 H 5.498733 7.237534 7.041641 11.447104 8.022658 34 H 2.529496 4.275932 3.264103 7.120684 3.851943 35 H 2.116077 4.252498 4.323033 9.779719 5.689214 36 H 3.481335 1.075993 2.203976 6.591056 2.927951 37 H 4.814749 2.731959 2.718771 4.574196 2.153002 38 H 6.848491 5.060205 4.636406 2.663028 3.397059 39 H 6.161852 5.866960 4.619048 2.666510 3.396343 40 H 3.756405 4.016509 2.671371 4.586421 2.141176 41 H 4.860449 7.124741 6.299118 9.863796 6.960394 42 H 7.577866 9.966577 9.587979 13.970263 10.605074 43 H 6.461939 8.660818 8.591075 13.577960 9.806564 44 H 3.060482 4.678946 4.609130 9.551861 5.750974 45 H 2.612631 3.914043 3.434803 7.858620 4.297399 46 H 2.746442 4.795060 4.156379 8.492561 5.032793 47 H 2.700507 4.527483 4.398555 9.380195 5.562854 48 H 3.426837 5.714472 5.382015 10.167696 6.485854 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.405186 1.397861 0.000000 24 C 2.779004 2.417191 1.396741 0.000000 25 C 2.406706 2.780417 2.406061 1.382398 0.000000 26 C 8.006750 9.053972 9.029378 7.937442 6.724843 27 C 8.714689 9.636502 9.416623 8.208842 7.112308 28 C 10.091479 11.018856 10.782838 9.556980 8.479073 29 C 10.813056 11.837610 11.731519 10.566376 9.411131 30 C 10.258636 11.376413 11.430957 10.364397 9.128874 31 C 8.899588 10.035979 10.144223 9.126535 7.864763 32 H 8.766249 9.323174 9.098272 8.273085 7.648167 33 H 8.957935 10.008211 10.220710 9.410623 8.289434 34 H 5.171644 6.047454 5.879268 4.757267 3.587768 35 H 6.790329 8.055197 8.380865 7.520655 6.149056 36 H 2.920051 4.238629 5.259820 5.269667 4.275323 37 H 1.081310 2.128743 3.380947 3.860066 3.390273 38 H 2.142259 1.080358 2.148118 3.394261 3.860727 39 H 3.859370 3.394577 2.147273 1.080387 2.142595 40 H 3.382836 3.860288 3.387268 2.139824 1.079918 41 H 8.304892 9.114500 8.760895 7.496407 6.497425 42 H 11.888709 12.904909 12.773673 11.589126 10.452595 43 H 10.959343 12.127433 12.268247 11.252658 9.987297 44 H 6.678226 7.855645 8.219225 7.486060 6.242155 45 H 5.251081 6.310257 6.565669 5.829320 4.666386 46 H 6.391470 7.365297 7.231499 6.066915 4.844870 47 H 6.770531 7.910458 8.043552 7.063136 5.760619 48 H 7.795362 8.883684 8.867828 7.745776 6.473880 26 27 28 29 30 26 C 0.000000 27 C 1.390656 0.000000 28 C 2.398912 1.382742 0.000000 29 C 2.814972 2.423784 1.382617 0.000000 30 C 2.436421 2.783110 2.378418 1.387510 0.000000 31 C 1.389488 2.373356 2.712963 2.384835 1.379942 32 H 5.219478 5.217416 5.837985 6.422162 6.417184 33 H 3.299236 4.156596 4.572543 4.310202 3.475448 34 H 3.183486 3.589417 4.971619 5.853336 5.616080 35 H 2.703303 3.936448 4.873748 4.939357 4.025378 36 H 7.237556 8.269546 9.538181 9.933323 9.099040 37 H 8.289452 9.135479 10.493296 11.097791 10.419890 38 H 10.022387 10.652056 12.034722 12.820219 12.310243 39 H 8.176528 8.267102 9.568741 10.673348 10.610627 40 H 5.921262 6.188531 7.535891 8.523301 8.337734 41 H 2.139474 1.078129 2.143333 3.396518 3.861137 42 H 3.894303 3.393697 2.137996 1.079635 2.159436 43 H 3.399034 3.862468 3.373387 2.160329 1.079992 44 H 2.875998 4.169017 5.145590 5.204563 4.236061 45 H 3.446181 4.435063 5.672335 6.126273 5.453436 46 H 3.356616 3.618815 4.725565 5.487740 5.322034 47 H 4.000031 4.622996 5.535466 5.919042 5.450253 48 H 2.665020 3.048412 3.806649 4.220396 3.951923 31 32 33 34 35 31 C 0.000000 32 H 5.842062 0.000000 33 H 2.878210 4.148043 0.000000 34 H 4.418750 5.252895 5.157577 0.000000 35 H 2.790437 7.032593 4.431078 3.528515 0.000000 36 H 7.750709 9.266050 8.090733 5.310140 5.194045 37 H 9.043745 9.166494 9.002100 5.702355 6.803518 38 H 10.955996 10.101766 10.795997 7.067833 8.924707 39 H 9.443573 8.331019 9.801224 5.026792 8.055918 40 H 7.130572 7.187545 7.785173 2.795461 5.600093 41 H 3.357010 5.088841 4.841848 3.146066 4.416490 42 H 3.376675 7.120680 5.082402 6.901697 5.937896 43 H 2.127787 7.110698 3.742420 6.533522 4.513815 44 H 2.948554 5.147030 2.581286 3.520586 2.464699 45 H 4.132161 4.646191 3.732574 2.361611 3.245219 46 H 4.347605 7.416621 6.336769 2.607568 3.053046 47 H 4.501460 8.586467 6.693853 3.903246 2.518001 48 H 3.199144 7.636213 5.732922 3.698587 2.478225 36 37 38 39 40 36 H 0.000000 37 H 2.297430 0.000000 38 H 4.700324 2.456122 0.000000 39 H 6.281138 4.940388 4.283856 0.000000 40 H 4.740853 4.280268 4.940617 2.472557 0.000000 41 H 8.198186 8.838579 10.154442 7.450269 5.522800 42 H 10.988163 12.176555 13.892022 11.658090 9.545130 43 H 9.585763 11.034307 13.026523 11.553465 9.242551 44 H 5.546097 6.652722 8.645777 8.046355 5.850154 45 H 4.817599 5.401616 7.141941 6.379873 4.346646 46 H 5.810444 6.835896 8.392183 6.285086 3.953428 47 H 5.427489 6.973081 8.846409 7.465912 5.083042 48 H 6.717105 8.086103 9.876290 7.999342 5.623193 41 42 43 44 45 41 H 0.000000 42 H 4.275469 0.000000 43 H 4.940524 2.521852 0.000000 44 H 4.625761 6.213783 4.689131 0.000000 45 H 4.473180 7.183279 6.118129 1.769829 0.000000 46 H 3.387780 6.440931 6.184062 4.647782 4.310862 47 H 4.740003 6.824185 6.074605 4.784456 4.893215 48 H 3.332777 5.111050 4.706329 4.428193 4.766169 46 47 48 46 H 0.000000 47 H 1.771239 0.000000 48 H 1.766856 1.768474 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395217 0.0704289 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.2950710955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2552686751 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000430 0.000151 -0.000181 Rot= 1.000000 -0.000006 -0.000003 0.000011 Ang= -0.00 deg. B after Tr= -0.000396 0.000148 -0.000188 Rot= 1.000000 -0.000006 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872178 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001225 0.000000241 -0.000009167 2 9 -0.000000222 0.000003527 0.000000783 3 9 0.000005884 0.000004303 -0.000001257 4 8 -0.000021662 0.000016197 0.000010859 5 7 0.000028718 0.000002457 0.000001830 6 7 -0.000028966 -0.000003842 -0.000005082 7 7 0.000006190 0.000006065 0.000005992 8 7 -0.000001061 -0.000011883 0.000010476 9 7 0.000002416 -0.000006615 0.000003494 10 6 -0.000003402 0.000000636 0.000001187 11 6 -0.000018658 -0.000022558 0.000003337 12 6 0.000012417 0.000006117 -0.000001953 13 6 -0.000000155 0.000015630 -0.000016657 14 6 0.000003607 0.000002851 -0.000000601 15 6 -0.000002342 0.000011589 -0.000003611 16 6 -0.000002549 -0.000003820 0.000000322 17 6 0.000008187 -0.000007654 -0.000000165 18 6 0.000009408 0.000001760 0.000000135 19 6 -0.000000243 0.000013746 -0.000006323 20 6 -0.000001367 0.000012032 0.000005453 21 6 -0.000001759 -0.000002035 -0.000019173 22 6 0.000016069 -0.000006818 -0.000000169 23 6 -0.000020427 0.000001148 0.000010999 24 6 0.000005277 -0.000008025 0.000015465 25 6 -0.000026961 0.000013139 -0.000002780 26 6 -0.000016015 -0.000003919 0.000029264 27 6 0.000003457 -0.000000881 0.000016326 28 6 -0.000003740 0.000003982 -0.000018204 29 6 0.000011993 0.000005580 -0.000006293 30 6 -0.000003601 0.000006225 -0.000008611 31 6 0.000004694 -0.000015558 0.000008528 32 1 0.000002719 0.000002334 0.000003015 33 1 -0.000003230 0.000007656 -0.000001989 34 1 0.000008887 -0.000006016 -0.000005930 35 1 0.000003998 -0.000001015 -0.000002748 36 1 -0.000003170 -0.000001943 0.000000255 37 1 -0.000003397 -0.000005821 -0.000005108 38 1 0.000000433 -0.000001077 -0.000002816 39 1 0.000004478 -0.000001972 -0.000002169 40 1 0.000003735 -0.000002396 -0.000004048 41 1 0.000005071 -0.000003714 0.000000746 42 1 0.000002185 -0.000002615 0.000000626 43 1 0.000001986 -0.000000900 0.000001437 44 1 0.000001861 -0.000006757 0.000000183 45 1 0.000000300 0.000002513 -0.000005993 46 1 0.000003407 -0.000003675 -0.000001868 47 1 0.000004247 -0.000003143 -0.000002490 48 1 0.000002526 -0.000005078 0.000004491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029264 RMS 0.000008802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025361 RMS 0.000005240 Search for a local minimum. Step number 280 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 DE= 1.80D-08 DEPred=-6.50D-10 R=-2.77D+01 Trust test=-2.77D+01 RLast= 1.05D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00002 0.00071 0.00150 0.00195 0.00361 Eigenvalues --- 0.00468 0.00628 0.00704 0.00713 0.01097 Eigenvalues --- 0.01387 0.01512 0.01584 0.01639 0.01712 Eigenvalues --- 0.01762 0.01937 0.02007 0.02029 0.02071 Eigenvalues --- 0.02110 0.02153 0.02171 0.02196 0.02227 Eigenvalues --- 0.02311 0.02328 0.02380 0.02453 0.02681 Eigenvalues --- 0.02891 0.03043 0.03428 0.03787 0.03952 Eigenvalues --- 0.04248 0.04566 0.04687 0.04786 0.05043 Eigenvalues --- 0.05376 0.05476 0.05522 0.05951 0.06393 Eigenvalues --- 0.07060 0.07760 0.08142 0.08646 0.10243 Eigenvalues --- 0.11412 0.11716 0.12220 0.12771 0.13079 Eigenvalues --- 0.13519 0.13931 0.14062 0.14576 0.14824 Eigenvalues --- 0.14879 0.15081 0.15474 0.15655 0.15804 Eigenvalues --- 0.16371 0.16721 0.17651 0.18009 0.18765 Eigenvalues --- 0.19032 0.20117 0.20639 0.21024 0.21146 Eigenvalues --- 0.21623 0.22080 0.22110 0.22594 0.22757 Eigenvalues --- 0.23333 0.23715 0.24076 0.24840 0.25496 Eigenvalues --- 0.25969 0.26355 0.28193 0.28873 0.29523 Eigenvalues --- 0.29806 0.31319 0.32247 0.32933 0.34415 Eigenvalues --- 0.35388 0.35468 0.36121 0.37037 0.37222 Eigenvalues --- 0.39897 0.40018 0.40900 0.42046 0.42266 Eigenvalues --- 0.43103 0.43171 0.43695 0.44197 0.44769 Eigenvalues --- 0.45323 0.45801 0.46501 0.47362 0.47746 Eigenvalues --- 0.48086 0.48377 0.48666 0.49275 0.50272 Eigenvalues --- 0.50531 0.51284 0.51733 0.52747 0.53846 Eigenvalues --- 0.54547 0.55535 0.56823 0.58707 0.58938 Eigenvalues --- 0.60334 0.61973 0.62847 0.63255 0.65597 Eigenvalues --- 0.69632 0.73550 1.29656 Eigenvalue 1 is 2.38D-05 Eigenvector: D35 D32 D14 D38 D34 1 0.27556 0.24642 0.22750 0.22412 0.22364 D33 D16 D63 D13 D15 1 0.22302 0.20619 0.20380 0.20364 0.20154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 280 279 278 277 276 275 274 273 272 271 RFO step: Lambda=-3.82193005D-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=T Rises=F RFO-DIIS coefs: 0.02762 0.10117 0.87121 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037775 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00001 -0.00000 -0.00001 3.27788 R2 3.23833 0.00000 0.00002 0.00000 0.00002 3.23835 R3 2.56659 0.00000 0.00001 0.00000 0.00001 2.56660 R4 2.53121 0.00000 0.00001 0.00000 0.00001 2.53121 R5 2.64686 -0.00002 -0.00003 -0.00000 -0.00003 2.64683 R6 1.83138 -0.00000 -0.00001 -0.00000 -0.00001 1.83137 R7 2.54724 -0.00003 -0.00007 -0.00000 -0.00008 2.54717 R8 2.54395 -0.00001 -0.00003 -0.00000 -0.00003 2.54392 R9 2.71741 -0.00001 -0.00003 -0.00000 -0.00003 2.71738 R10 2.49111 0.00000 0.00001 0.00000 0.00001 2.49112 R11 2.56334 -0.00000 -0.00001 -0.00000 -0.00001 2.56333 R12 2.48329 0.00001 0.00003 -0.00000 0.00003 2.48332 R13 2.45686 0.00001 0.00001 0.00000 0.00001 2.45687 R14 2.60015 -0.00001 -0.00002 -0.00000 -0.00002 2.60013 R15 2.18950 0.00001 0.00000 0.00000 0.00001 2.18950 R16 2.03509 0.00000 0.00001 -0.00000 0.00001 2.03510 R17 2.03632 0.00001 0.00001 -0.00000 0.00001 2.03633 R18 2.92370 -0.00001 -0.00004 -0.00000 -0.00004 2.92365 R19 2.05485 -0.00001 -0.00001 -0.00000 -0.00001 2.05484 R20 2.05566 -0.00001 -0.00002 -0.00000 -0.00002 2.05564 R21 2.95118 -0.00000 -0.00003 0.00000 -0.00003 2.95115 R22 2.86669 -0.00002 -0.00007 -0.00000 -0.00008 2.86662 R23 2.88938 -0.00000 -0.00000 0.00000 -0.00000 2.88938 R24 2.83257 0.00000 0.00001 0.00000 0.00001 2.83258 R25 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R26 2.05590 0.00000 0.00001 0.00000 0.00001 2.05591 R27 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R28 2.05706 -0.00001 -0.00002 -0.00000 -0.00002 2.05704 R29 2.58323 -0.00000 -0.00001 -0.00000 -0.00001 2.58322 R30 2.03333 0.00000 0.00001 -0.00000 0.00001 2.03334 R31 2.77044 -0.00002 -0.00003 -0.00000 -0.00004 2.77040 R32 2.69879 -0.00000 -0.00000 0.00000 -0.00000 2.69879 R33 2.64114 -0.00002 -0.00003 -0.00000 -0.00003 2.64111 R34 2.64016 -0.00001 -0.00002 -0.00000 -0.00002 2.64014 R35 2.61004 0.00001 0.00002 0.00000 0.00002 2.61006 R36 2.04338 -0.00000 -0.00001 -0.00000 -0.00001 2.04337 R37 2.64157 -0.00002 -0.00004 -0.00000 -0.00004 2.64153 R38 2.04158 -0.00000 -0.00001 -0.00000 -0.00001 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 0.00000 2.63946 R40 2.61235 0.00001 0.00003 0.00000 0.00003 2.61238 R41 2.04164 0.00001 0.00001 0.00000 0.00002 2.04165 R42 2.04075 0.00000 0.00001 0.00000 0.00001 2.04076 R43 2.62796 0.00001 0.00002 -0.00000 0.00002 2.62798 R44 2.62575 -0.00001 -0.00002 -0.00000 -0.00002 2.62573 R45 2.61300 0.00002 0.00004 0.00000 0.00004 2.61305 R46 2.03737 0.00001 0.00001 0.00000 0.00001 2.03738 R47 2.61277 -0.00000 -0.00001 -0.00000 -0.00001 2.61276 R48 2.62201 0.00001 0.00001 -0.00000 0.00001 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60771 0.00001 0.00003 0.00000 0.00003 2.60774 R51 2.04089 -0.00000 -0.00000 -0.00000 -0.00001 2.04088 A1 1.56068 -0.00000 -0.00000 -0.00000 -0.00000 1.56068 A2 1.86464 0.00002 0.00010 0.00000 0.00010 1.86474 A3 1.91592 0.00001 0.00004 0.00000 0.00004 1.91596 A4 2.11970 -0.00001 -0.00003 -0.00000 -0.00003 2.11967 A5 2.24493 -0.00000 -0.00001 0.00000 -0.00001 2.24492 A6 1.78092 0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 -0.00000 0.00000 -0.00000 0.00000 1.78368 A8 1.95957 -0.00000 -0.00000 -0.00000 -0.00000 1.95956 A9 2.01603 -0.00000 -0.00001 0.00000 -0.00001 2.01601 A10 2.11950 0.00000 0.00001 -0.00000 0.00001 2.11951 A11 2.14762 0.00000 0.00001 0.00000 0.00001 2.14763 A12 1.92819 -0.00001 -0.00003 0.00000 -0.00003 1.92816 A13 2.13667 0.00001 0.00006 0.00000 0.00007 2.13674 A14 2.21828 -0.00000 -0.00003 -0.00000 -0.00004 2.21824 A15 1.97408 -0.00001 -0.00003 -0.00000 -0.00004 1.97405 A16 1.88667 0.00001 0.00004 0.00000 0.00004 1.88671 A17 1.87852 -0.00000 -0.00001 -0.00000 -0.00001 1.87851 A18 1.92569 0.00000 0.00001 0.00000 0.00001 1.92570 A19 1.89645 0.00000 -0.00001 0.00000 -0.00001 1.89643 A20 1.90079 -0.00000 0.00001 -0.00000 0.00001 1.90079 A21 1.92044 -0.00001 -0.00005 -0.00000 -0.00005 1.92038 A22 1.92721 -0.00000 -0.00002 -0.00000 -0.00002 1.92719 A23 1.86252 0.00000 -0.00001 -0.00000 -0.00001 1.86251 A24 1.90320 0.00001 0.00008 0.00000 0.00008 1.90328 A25 1.93791 0.00000 -0.00000 0.00000 -0.00000 1.93791 A26 1.91249 -0.00000 0.00000 -0.00000 0.00000 1.91249 A27 1.93823 -0.00000 -0.00001 0.00000 -0.00001 1.93822 A28 1.91923 0.00001 0.00004 0.00000 0.00004 1.91927 A29 1.87951 -0.00000 -0.00002 0.00000 -0.00001 1.87950 A30 1.91686 -0.00000 -0.00002 0.00000 -0.00002 1.91685 A31 1.91404 0.00000 -0.00001 -0.00000 -0.00001 1.91403 A32 1.89513 -0.00000 0.00001 -0.00000 0.00001 1.89513 A33 1.91371 0.00000 0.00001 0.00000 0.00001 1.91373 A34 1.93110 0.00000 0.00002 0.00000 0.00002 1.93112 A35 1.92705 0.00000 0.00004 0.00000 0.00004 1.92708 A36 1.90103 -0.00000 -0.00004 -0.00000 -0.00004 1.90099 A37 1.89444 -0.00000 -0.00003 -0.00000 -0.00003 1.89441 A38 1.89588 -0.00000 -0.00001 -0.00000 -0.00001 1.89587 A39 1.98503 -0.00000 0.00000 -0.00000 0.00000 1.98503 A40 2.14221 -0.00001 -0.00004 -0.00000 -0.00004 2.14216 A41 2.15593 0.00001 0.00004 0.00000 0.00004 2.15597 A42 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A43 2.11099 -0.00000 -0.00001 0.00000 -0.00001 2.11098 A44 2.24268 0.00000 0.00002 0.00000 0.00002 2.24270 A45 1.99027 0.00000 0.00000 0.00000 0.00001 1.99028 A46 2.08533 -0.00000 -0.00000 0.00000 -0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 -0.00000 -0.00000 2.20752 A48 2.11672 0.00000 0.00001 -0.00000 0.00001 2.11673 A49 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A50 2.07507 -0.00000 -0.00001 0.00000 -0.00001 2.07506 A51 2.10856 0.00000 0.00002 0.00000 0.00002 2.10858 A52 2.09498 -0.00001 -0.00002 -0.00000 -0.00003 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09218 -0.00000 -0.00001 -0.00000 -0.00001 2.09217 A55 2.10305 0.00000 0.00001 0.00000 0.00001 2.10305 A56 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A57 2.09463 0.00001 0.00006 0.00000 0.00006 2.09470 A58 2.09845 -0.00001 -0.00006 -0.00000 -0.00006 2.09839 A59 2.09010 -0.00000 -0.00000 0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 0.00000 2.09331 A61 2.08815 0.00000 0.00001 -0.00000 0.00001 2.08816 A62 2.10173 -0.00000 -0.00001 0.00000 -0.00001 2.10172 A63 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A64 2.07829 0.00000 0.00004 0.00000 0.00004 2.07833 A65 2.09777 -0.00000 -0.00004 -0.00000 -0.00004 2.09773 A66 2.10060 -0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13656 0.00001 0.00002 -0.00000 0.00002 2.13658 A68 2.04603 -0.00000 -0.00002 -0.00000 -0.00002 2.04600 A69 2.09019 0.00000 0.00001 -0.00000 0.00001 2.09019 A70 2.08738 0.00000 0.00002 0.00000 0.00002 2.08740 A71 2.10557 -0.00000 -0.00002 -0.00000 -0.00002 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 0.00000 2.07184 A73 2.07434 -0.00000 -0.00001 -0.00000 -0.00001 2.07432 A74 2.13701 0.00000 0.00001 0.00000 0.00001 2.13702 A75 2.06505 -0.00000 -0.00002 -0.00000 -0.00002 2.06503 A76 2.09481 -0.00000 -0.00001 0.00000 -0.00001 2.09480 A77 2.12330 0.00000 0.00003 0.00000 0.00003 2.12333 A78 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A79 2.12431 -0.00000 0.00001 0.00000 0.00001 2.12432 A80 2.08148 -0.00000 -0.00002 -0.00000 -0.00002 2.08146 A81 2.07659 0.00000 -0.00001 0.00000 -0.00001 2.07659 A82 2.05563 -0.00000 -0.00001 -0.00000 -0.00001 2.05562 A83 2.15069 0.00000 0.00002 0.00000 0.00002 2.15071 A84 3.14438 0.00001 0.00004 -0.00000 0.00004 3.14442 A85 3.14264 -0.00001 -0.00013 -0.00000 -0.00013 3.14250 D1 -0.00068 0.00000 0.00003 0.00000 0.00003 -0.00064 D2 3.13544 0.00000 0.00001 0.00000 0.00001 3.13545 D3 0.00627 0.00000 0.00001 0.00000 0.00002 0.00628 D4 -3.10939 -0.00000 -0.00005 0.00000 -0.00004 -3.10943 D5 1.14828 0.00001 0.00012 0.00001 0.00013 1.14842 D6 -0.95348 -0.00000 0.00007 0.00001 0.00008 -0.95341 D7 -3.03079 0.00000 0.00008 0.00001 0.00009 -3.03070 D8 0.00644 0.00000 0.00000 -0.00000 0.00000 0.00644 D9 3.07631 0.00000 0.00011 0.00001 0.00011 3.07642 D10 -0.00872 -0.00000 -0.00001 0.00000 -0.00001 -0.00873 D11 -3.14114 0.00000 0.00004 0.00000 0.00004 -3.14110 D12 -3.07198 -0.00000 -0.00013 -0.00001 -0.00013 -3.07211 D13 0.07879 0.00000 -0.00008 -0.00001 -0.00008 0.07871 D14 -1.41114 0.00000 0.00001 -0.00001 0.00001 -1.41113 D15 2.73448 0.00000 -0.00000 -0.00001 -0.00001 2.73447 D16 0.68392 -0.00000 -0.00003 -0.00001 -0.00003 0.68389 D17 1.64403 0.00000 0.00014 0.00000 0.00014 1.64417 D18 -0.49354 0.00000 0.00013 0.00000 0.00013 -0.49341 D19 -2.54410 -0.00000 0.00010 0.00000 0.00010 -2.54400 D20 -0.00236 0.00000 0.00001 0.00000 0.00001 -0.00235 D21 3.13087 -0.00000 0.00001 0.00000 0.00001 3.13088 D22 -0.00263 -0.00000 -0.00002 -0.00000 -0.00002 -0.00265 D23 -3.13570 -0.00000 -0.00002 -0.00000 -0.00002 -3.13572 D24 0.00665 0.00000 0.00002 0.00000 0.00002 0.00667 D25 3.13854 -0.00000 -0.00003 -0.00000 -0.00004 3.13850 D26 -0.00514 -0.00000 -0.00007 -0.00001 -0.00007 -0.00521 D27 -3.14121 -0.00000 -0.00005 -0.00000 -0.00005 -3.14126 D28 0.01024 0.00000 0.00008 0.00001 0.00009 0.01033 D29 3.14069 0.00000 0.00012 0.00001 0.00012 3.14081 D30 1.20658 -0.00000 -0.00003 -0.00000 -0.00003 1.20655 D31 -2.96041 -0.00000 -0.00003 -0.00000 -0.00004 -2.96045 D32 -0.85147 -0.00000 0.00002 -0.00000 0.00002 -0.85145 D33 -2.96094 -0.00000 0.00001 -0.00000 0.00000 -2.96094 D34 -0.84475 -0.00000 0.00000 -0.00000 -0.00000 -0.84475 D35 1.26420 0.00000 0.00005 -0.00000 0.00005 1.26425 D36 -0.87820 0.00000 0.00001 -0.00000 0.00001 -0.87819 D37 1.23800 0.00000 0.00001 -0.00000 0.00000 1.23800 D38 -2.93624 0.00000 0.00006 -0.00000 0.00006 -2.93619 D39 -0.96031 0.00000 -0.00004 -0.00000 -0.00004 -0.96035 D40 1.16499 -0.00000 -0.00004 -0.00000 -0.00004 1.16495 D41 -3.05616 0.00000 -0.00001 -0.00000 -0.00001 -3.05618 D42 -3.07238 0.00000 -0.00001 -0.00000 -0.00002 -3.07239 D43 -0.94707 0.00000 -0.00001 0.00000 -0.00001 -0.94709 D44 1.11496 0.00000 0.00001 -0.00000 0.00001 1.11497 D45 1.08638 -0.00000 -0.00006 -0.00000 -0.00006 1.08632 D46 -3.07151 -0.00000 -0.00006 -0.00000 -0.00006 -3.07157 D47 -1.00947 -0.00000 -0.00003 -0.00000 -0.00004 -1.00951 D48 0.06416 0.00000 -0.00006 -0.00000 -0.00006 0.06410 D49 -3.07970 0.00000 0.00003 -0.00000 0.00003 -3.07967 D50 2.15704 -0.00001 -0.00013 -0.00000 -0.00013 2.15691 D51 -0.98683 -0.00001 -0.00004 -0.00000 -0.00004 -0.98686 D52 -2.02269 0.00000 -0.00003 -0.00000 -0.00003 -2.02273 D53 1.11663 0.00001 0.00006 -0.00000 0.00006 1.11669 D54 1.01121 0.00000 -0.00004 -0.00000 -0.00004 1.01117 D55 3.10844 0.00000 -0.00006 -0.00000 -0.00006 3.10837 D56 -1.07530 0.00000 -0.00003 -0.00000 -0.00004 -1.07534 D57 -1.11547 -0.00000 -0.00007 -0.00001 -0.00008 -1.11554 D58 0.98175 -0.00000 -0.00009 -0.00001 -0.00010 0.98165 D59 3.08120 -0.00000 -0.00007 -0.00001 -0.00007 3.08113 D60 3.08643 -0.00000 -0.00007 -0.00000 -0.00007 3.08636 D61 -1.09954 -0.00000 -0.00009 -0.00000 -0.00010 -1.09963 D62 0.99991 -0.00000 -0.00006 -0.00000 -0.00007 0.99984 D63 2.30251 0.00000 0.00024 0.00000 0.00025 2.30276 D64 -0.84509 0.00000 0.00022 0.00000 0.00022 -0.84487 D65 -1.84269 -0.00000 0.00024 0.00001 0.00025 -1.84244 D66 1.29289 0.00000 0.00022 0.00000 0.00023 1.29312 D67 0.25015 0.00000 0.00023 0.00000 0.00023 0.25039 D68 -2.89745 0.00000 0.00021 0.00000 0.00021 -2.89724 D69 -0.01056 -0.00000 -0.00006 -0.00001 -0.00006 -0.01062 D70 -3.14008 -0.00000 -0.00009 -0.00000 -0.00010 -3.14018 D71 3.10261 -0.00000 0.00001 -0.00001 0.00001 3.10262 D72 -0.02691 -0.00000 -0.00003 -0.00000 -0.00003 -0.02694 D73 2.88001 0.00000 0.00011 -0.00003 0.00008 2.88008 D74 -0.26214 -0.00000 0.00006 -0.00003 0.00003 -0.26212 D75 -0.27425 0.00000 0.00015 -0.00004 0.00011 -0.27413 D76 2.86679 -0.00000 0.00010 -0.00004 0.00006 2.86685 D77 3.12991 0.00000 0.00014 0.00000 0.00015 3.13005 D78 -0.03231 0.00000 0.00015 -0.00000 0.00015 -0.03216 D79 -0.01114 0.00000 0.00020 0.00000 0.00020 -0.01094 D80 3.10983 0.00000 0.00020 -0.00000 0.00020 3.11003 D81 -3.13313 -0.00000 -0.00007 0.00000 -0.00007 -3.13320 D82 0.00080 -0.00000 -0.00006 -0.00000 -0.00006 0.00074 D83 0.00792 -0.00000 -0.00012 0.00000 -0.00012 0.00780 D84 -3.14133 -0.00000 -0.00011 0.00000 -0.00011 -3.14145 D85 0.00627 -0.00000 -0.00011 -0.00000 -0.00012 0.00616 D86 3.13803 -0.00000 -0.00010 -0.00000 -0.00010 3.13793 D87 -3.11488 -0.00000 -0.00012 0.00000 -0.00012 -3.11500 D88 0.01688 -0.00000 -0.00010 -0.00000 -0.00010 0.01678 D89 3.14096 -0.00000 -0.00009 0.00000 -0.00009 3.14087 D90 0.00192 -0.00000 -0.00004 0.00000 -0.00004 0.00188 D91 0.00911 -0.00000 -0.00011 0.00000 -0.00010 0.00901 D92 -3.12993 -0.00000 -0.00006 0.00000 -0.00006 -3.12998 D93 3.13907 0.00000 0.00016 0.00000 0.00016 3.13923 D94 -0.00009 0.00000 0.00011 0.00000 0.00012 0.00003 D95 -0.00509 0.00000 0.00011 0.00000 0.00011 -0.00497 D96 3.13894 0.00000 0.00007 0.00000 0.00007 3.13901 D97 0.00010 -0.00000 -0.00003 -0.00000 -0.00003 0.00007 D98 -3.13374 -0.00000 -0.00004 -0.00000 -0.00004 -3.13378 D99 3.13924 0.00000 0.00002 -0.00000 0.00001 3.13925 D100 0.00539 0.00000 0.00001 -0.00000 0.00001 0.00540 D101 3.13449 0.00000 0.00008 0.00000 0.00008 3.13457 D102 -0.01717 0.00000 0.00010 0.00000 0.00011 -0.01706 D103 -0.00495 0.00000 -0.00001 0.00000 -0.00001 -0.00496 D104 3.12658 0.00000 0.00001 0.00000 0.00002 3.12660 D105 0.03259 0.00000 -0.00000 0.00000 -0.00000 0.03258 D106 -3.13453 -0.00000 -0.00009 -0.00000 -0.00009 -3.13462 D107 -3.11121 0.00000 0.00009 0.00000 0.00009 -3.11112 D108 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13942 -0.00000 -0.00005 -0.00000 -0.00005 -3.13947 D110 -0.00050 0.00000 0.00003 -0.00000 0.00003 -0.00047 D111 0.01234 -0.00000 -0.00007 -0.00000 -0.00007 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 0.00000 -3.13192 D113 -3.13802 0.00000 0.00004 0.00000 0.00004 -3.13798 D114 -0.00504 0.00000 0.00010 0.00001 0.00011 -0.00493 D115 0.00625 -0.00000 -0.00004 -0.00000 -0.00004 0.00621 D116 3.13922 0.00000 0.00003 0.00000 0.00003 3.13926 D117 -0.00630 0.00000 0.00003 0.00000 0.00003 -0.00627 D118 3.12994 -0.00000 -0.00001 0.00000 -0.00001 3.12994 D119 -3.13912 -0.00000 -0.00004 -0.00000 -0.00004 -3.13917 D120 -0.00288 -0.00000 -0.00008 -0.00000 -0.00008 -0.00296 D121 3.11719 -0.00000 -0.00010 -0.00000 -0.00010 3.11709 D122 0.00083 0.00000 -0.00001 -0.00000 -0.00001 0.00082 D123 -0.01919 -0.00000 -0.00006 -0.00000 -0.00006 -0.01925 D124 -3.13555 0.00000 0.00003 -0.00000 0.00003 -3.13552 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002170 0.000006 NO RMS Displacement 0.000378 0.000004 NO Predicted change in Energy=-1.856392D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904994 8.064250 6.675673 2 9 0 -1.752096 11.004191 3.035852 3 9 0 2.296320 9.258817 -0.100033 4 8 0 1.182302 8.323109 4.443763 5 7 0 1.088867 11.261546 5.002163 6 7 0 2.345374 11.047026 5.440360 7 7 0 2.230178 12.965971 4.247774 8 7 0 -0.469173 7.321259 6.504804 9 7 0 3.560766 4.031867 12.060191 10 6 0 2.985815 12.095763 4.963121 11 6 0 1.043367 12.403342 4.290515 12 6 0 0.041202 10.303141 5.229382 13 6 0 0.060702 9.131443 4.219255 14 6 0 -1.251237 8.299376 4.378397 15 6 0 -1.236355 7.070968 3.468115 16 6 0 -1.416644 7.872518 5.805717 17 6 0 -2.172761 7.350922 8.051037 18 6 0 -0.872583 7.022492 7.785891 19 6 0 2.813044 4.542576 11.337335 20 6 0 0.073908 6.393681 8.712177 21 6 0 -0.174338 6.353360 10.086975 22 6 0 0.717561 5.746478 10.949457 23 6 0 1.888251 5.170114 10.448217 24 6 0 2.150177 5.213549 9.076942 25 6 0 1.249486 5.820063 8.221393 26 6 0 0.169079 9.642186 2.794991 27 6 0 1.207095 9.217012 1.972977 28 6 0 1.289289 9.684037 0.674067 29 6 0 0.369473 10.570387 0.144971 30 6 0 -0.666703 11.007047 0.957911 31 6 0 -0.744673 10.537903 2.253327 32 1 0 4.037231 12.242225 5.144356 33 1 0 0.133762 12.770096 3.844095 34 1 0 1.064423 7.914940 5.314793 35 1 0 -2.087819 8.945193 4.109629 36 1 0 -2.732572 7.191848 8.956065 37 1 0 -1.064017 6.817246 10.490093 38 1 0 0.522193 5.721221 12.011699 39 1 0 3.056717 4.769615 8.691765 40 1 0 1.444415 5.849626 7.159619 41 1 0 1.945722 8.532859 2.358647 42 1 0 0.472456 10.911552 -0.874150 43 1 0 -1.409220 11.707133 0.604463 44 1 0 -0.910998 10.826161 5.183060 45 1 0 0.174128 9.901050 6.231358 46 1 0 -0.369843 6.454990 3.699070 47 1 0 -2.138610 6.477986 3.608773 48 1 0 -1.178026 7.372874 2.423909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818789 0.000000 3 F 8.625013 5.410155 0.000000 4 O 4.664164 4.216764 4.771024 0.000000 5 N 5.382775 3.464633 5.612599 2.992482 0.000000 6 N 6.163548 4.751079 5.822032 3.125006 1.347904 7 N 7.502770 4.601722 5.714088 4.763677 2.185579 8 N 2.552343 5.219531 7.417949 2.824706 4.495696 9 N 9.330553 12.580878 13.296273 9.059902 10.401650 10 C 7.340815 5.230076 5.844587 4.213705 2.072644 11 C 6.332950 3.368444 5.543901 4.085472 1.346184 12 C 3.972966 2.918726 5.880377 2.416574 1.437975 13 C 3.996029 2.862492 4.865230 1.400641 2.491467 14 C 2.840366 3.060932 5.793274 2.434532 3.826176 15 C 3.749586 3.990373 5.477057 2.893035 5.031988 16 C 1.734581 4.194288 7.112370 2.968581 4.290548 17 C 1.713660 6.218956 9.489610 5.021357 5.935220 18 C 2.539398 6.260219 8.788111 4.133277 5.437463 19 C 8.174916 11.467676 12.382380 8.029514 9.394241 20 C 3.976431 7.537357 9.529069 4.813584 6.204068 21 C 4.692612 8.592897 10.877544 6.129129 7.179226 22 C 6.063020 9.816715 11.701292 7.012779 8.119369 23 C 6.751542 10.110971 11.320318 6.818593 8.209998 24 C 6.280713 9.233311 10.030076 5.663259 7.369429 25 C 4.968433 7.923036 9.064602 4.532134 6.324474 26 C 5.196105 2.367273 3.612934 2.342015 2.887896 27 C 6.352439 3.616700 2.342121 2.627633 3.656509 28 C 7.499000 4.070731 1.339461 4.009262 4.610977 29 C 7.723531 3.611985 2.343711 4.918390 4.958582 30 C 6.809024 2.344339 3.599314 4.772160 4.416194 31 C 5.508456 1.358186 4.052407 3.662861 3.382547 32 H 8.245902 6.284491 6.279738 4.899073 3.110434 33 H 6.276692 2.707054 5.706302 4.608115 2.128161 34 H 4.198877 4.761283 5.713486 0.969119 3.361265 35 H 2.833446 2.346312 6.086074 3.345493 4.031556 36 H 2.447652 7.109445 10.562908 6.080038 6.840993 37 H 4.415203 8.577276 11.375584 6.623570 7.382689 38 H 6.760811 10.660581 12.741906 8.029895 8.952648 39 H 7.103608 9.694533 9.900851 5.846903 7.722096 40 H 4.904704 7.334349 8.065412 3.682757 5.836944 41 H 6.510434 4.498882 2.587478 2.230361 3.894625 42 H 8.747235 4.499481 2.580169 5.956854 5.918911 43 H 7.236541 2.554084 4.496843 5.736534 5.077278 44 H 3.719149 2.312929 6.376091 3.345704 2.054689 45 H 3.612789 3.890824 6.708403 2.588784 2.049053 46 H 4.228105 4.800594 5.422458 2.540392 5.189303 47 H 3.536871 4.578664 6.415362 3.889749 5.936379 48 H 4.640896 3.726994 4.690218 3.248677 5.187289 6 7 8 9 10 6 N 0.000000 7 N 2.262273 0.000000 8 N 4.789161 6.651575 0.000000 9 N 9.721718 11.942468 7.610706 0.000000 10 C 1.318245 1.356455 6.091766 10.757574 0.000000 11 C 2.203850 1.314115 5.746166 11.695587 2.078487 12 C 2.430450 3.584109 3.283109 9.918476 3.457620 13 C 3.221845 4.405797 2.963321 9.986812 4.230463 14 C 4.648974 5.823609 2.467782 10.018831 5.719009 15 C 5.703295 6.883007 3.142084 10.299140 6.731295 16 C 4.935967 6.455212 1.300120 8.868127 6.158524 17 C 6.394558 8.085757 2.300853 7.743563 7.658959 18 C 5.661593 7.580919 1.375931 6.846025 6.970892 19 C 8.792094 11.025207 6.468956 1.158634 9.884892 20 C 6.125191 8.232581 2.455164 5.380107 7.419458 21 C 7.068980 9.143554 3.722325 4.820158 8.319593 22 C 7.816376 9.966024 4.862429 3.501062 9.016353 23 C 7.734707 9.966835 5.073005 2.586769 8.902558 24 C 6.876940 9.133856 4.233124 3.505126 8.061432 25 C 6.021317 8.235011 2.855531 4.824524 7.281180 26 C 3.702406 4.172080 4.422305 11.350029 4.319123 27 C 4.082569 4.502898 5.190492 11.583496 4.515751 28 C 5.068590 4.942443 6.532412 12.913189 5.204864 29 C 5.672082 5.102356 7.190802 13.960983 5.690921 30 C 5.400607 4.801303 6.662738 13.776258 5.528825 31 C 4.468196 4.327017 5.338329 12.531556 4.866873 32 H 2.092486 2.143154 6.809875 10.745500 1.076927 33 H 3.226183 2.143894 6.093663 12.474183 3.137061 34 H 3.386231 5.292487 2.029902 8.173762 4.614618 35 H 5.083478 5.901765 3.315726 10.920564 6.032935 36 H 7.280667 8.951949 3.338922 7.695920 8.525957 37 H 7.417196 9.360827 4.060836 5.622470 8.649353 38 H 8.652785 10.755563 5.819692 3.476952 9.817671 39 H 7.105177 9.360153 4.870892 3.484915 8.220721 40 H 5.548022 7.729077 2.501261 5.639042 6.798143 41 H 3.997213 4.827235 4.948768 10.816064 4.534243 42 H 6.587808 5.791747 8.259893 14.972138 6.464755 43 H 6.157809 5.301284 7.411720 14.657564 6.202037 44 H 3.273980 3.914145 3.771811 10.651481 4.104317 45 H 2.579389 4.189950 2.672813 8.938228 3.785601 46 H 5.611710 7.032358 2.938100 9.551417 6.684054 47 H 6.658600 7.847840 3.447481 10.482979 7.723562 48 H 5.917154 6.798902 4.142323 11.246173 6.789024 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702708 2.531728 1.561680 0.000000 15 C 5.857276 3.896300 2.547965 1.528993 0.000000 16 C 5.373626 2.892301 2.506852 1.498937 2.477775 17 C 7.071913 4.645317 4.779244 3.903468 4.685980 18 C 6.696422 4.258333 4.247304 3.658529 4.333344 19 C 10.704255 8.841623 8.905064 8.891499 9.204077 20 C 7.523760 5.235915 5.261356 4.916232 5.447540 21 C 8.466642 6.264457 6.496393 6.126545 6.741820 22 C 9.421332 7.344379 7.562082 7.319310 7.844905 23 C 9.536808 7.549556 7.604738 7.516076 7.880243 24 C 8.707930 6.719780 6.581256 6.570257 6.810107 25 C 7.670322 5.523591 5.328748 5.212411 5.507978 26 C 3.259593 2.525762 1.516948 2.515474 3.006577 27 C 3.943410 3.625349 2.523351 3.559704 3.579300 28 C 4.531422 4.763602 3.792511 4.700385 4.584072 29 C 4.582509 5.102001 4.331938 5.070116 5.086050 30 C 3.997528 4.386580 3.831889 4.401464 4.703015 31 C 3.290454 3.087008 2.547868 3.127863 3.706359 32 H 3.117407 4.442468 5.132792 6.640831 7.573796 33 H 1.077581 2.830805 3.658672 4.710736 5.873555 34 H 4.603839 2.599572 1.920297 2.527234 3.068565 35 H 4.668601 2.762354 2.159363 1.090497 2.156212 36 H 7.948883 5.591255 5.831105 4.937208 5.689540 37 H 8.606991 6.406875 6.778194 6.291629 7.028673 38 H 10.224433 8.199095 8.518496 8.249802 8.826502 39 H 9.038715 7.190364 6.928564 7.044347 7.142354 40 H 7.165458 5.052585 4.618520 4.582904 4.722860 41 H 4.418936 3.873269 2.715412 3.788726 3.673371 42 H 5.406028 6.148922 5.411201 6.114231 6.043624 43 H 4.481838 5.046265 4.675635 5.087272 5.452009 44 H 2.665273 1.087374 2.178346 2.673553 4.141059 45 H 3.283887 1.087797 2.157248 2.833812 4.199325 46 H 6.142463 4.161619 2.760319 2.154089 1.087939 47 H 6.760148 4.691457 3.500071 2.167306 1.088796 48 H 5.807272 4.235995 2.801835 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718652 6.598849 5.687406 0.000000 20 C 3.585556 2.530007 1.466033 4.221483 0.000000 21 C 4.709600 3.022228 2.496050 3.710363 1.397613 22 C 5.960952 4.396480 3.763631 2.447627 2.416316 23 C 6.306991 5.195596 4.259283 1.428137 2.793348 24 C 5.522069 4.930379 3.751822 2.449280 2.415918 25 C 4.142018 3.752908 2.477635 3.712921 1.397101 26 C 3.835455 6.193555 5.732097 10.294086 6.750920 27 C 4.835449 7.200592 6.552171 10.588703 7.394060 28 C 6.077623 8.476374 7.895287 11.935734 8.770108 29 C 6.520180 8.906952 8.515511 12.945059 9.535682 30 C 5.821418 8.120832 7.908248 12.713398 9.053193 31 C 4.491692 6.768289 6.556199 11.450786 7.717603 32 H 7.019722 8.422449 7.637381 9.956717 7.914717 33 H 5.498908 7.237808 7.041693 11.446366 8.022498 34 H 2.529526 4.276039 3.264166 7.120500 3.851956 35 H 2.116086 4.252483 4.323017 9.779633 5.689175 36 H 3.481332 1.075996 2.203984 6.591126 2.927948 37 H 4.814699 2.731870 2.718727 4.574227 2.152967 38 H 6.848458 5.060192 4.636394 2.663075 3.397059 39 H 6.161838 5.866951 4.619033 2.666451 3.396345 40 H 3.756435 4.016525 2.671388 4.586375 2.141196 41 H 4.860437 7.124758 6.299129 9.863642 6.960395 42 H 7.577932 9.966656 9.588025 13.970060 10.605077 43 H 6.461994 8.660891 8.591085 13.577663 9.806501 44 H 3.060619 4.679170 4.609133 9.551285 5.750790 45 H 2.612789 3.914368 3.434861 7.857998 4.297225 46 H 2.746477 4.795083 4.156551 8.493009 5.033082 47 H 2.700466 4.527350 4.398594 9.380584 5.563009 48 H 3.426836 5.714416 5.382092 10.168008 6.486021 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417170 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006705 9.053877 9.029222 7.937285 6.724711 27 C 8.714689 9.636464 9.416531 8.208742 7.112226 28 C 10.091503 11.018842 10.782777 9.556920 8.479033 29 C 10.813070 11.837575 11.731433 10.566302 9.411088 30 C 10.258608 11.376325 11.430814 10.364271 9.128787 31 C 8.899534 10.035864 10.144046 9.126370 7.864635 32 H 8.766157 9.322775 9.097462 8.272152 7.647473 33 H 8.957844 10.007907 10.220195 9.410103 8.289061 34 H 5.171728 6.047477 5.879184 4.757115 3.587629 35 H 6.790262 8.055134 8.380815 7.520637 6.149036 36 H 2.920031 4.238647 5.259842 5.269679 4.275315 37 H 1.081306 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394239 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142610 40 H 3.382827 3.860289 3.387271 2.139819 1.079924 41 H 8.304933 9.114511 8.760850 7.496340 6.497368 42 H 11.888722 12.904873 12.773589 11.589056 10.452556 43 H 10.959281 12.127304 12.268065 11.252504 9.987188 44 H 6.678098 7.855363 8.218793 7.485622 6.241809 45 H 5.251029 6.310012 6.565202 5.828790 4.665950 46 H 6.391704 7.365633 7.231935 6.067388 4.845283 47 H 6.770598 7.910655 8.043888 7.063524 5.760930 48 H 7.795471 8.883883 8.868130 7.746127 6.474168 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378408 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219417 5.217204 5.837721 6.421942 6.417085 33 H 3.299346 4.156625 4.572535 4.310197 3.475507 34 H 3.183461 3.589356 4.971580 5.853325 5.616080 35 H 2.703269 3.936448 4.873791 4.939439 4.025437 36 H 7.237580 8.269569 9.538232 9.933407 9.099123 37 H 8.289475 9.135539 10.493374 11.097860 10.419923 38 H 10.022293 10.652022 12.034710 12.820178 12.310145 39 H 8.176328 8.266955 9.568638 10.673234 10.610463 40 H 5.921146 6.188446 7.535858 8.523284 8.337685 41 H 2.139501 1.078136 2.143345 3.396534 3.861144 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875976 4.168970 5.145554 5.204552 4.236070 45 H 3.446106 4.434944 5.672227 6.126195 5.453391 46 H 3.356488 3.618687 4.725474 5.487686 5.321964 47 H 3.999980 4.622968 5.535500 5.919135 5.450319 48 H 2.664990 3.048440 3.806713 4.220474 3.951938 31 32 33 34 35 31 C 0.000000 32 H 5.842035 0.000000 33 H 2.878346 4.148059 0.000000 34 H 4.418749 5.252811 5.157676 0.000000 35 H 2.790452 7.032589 4.431232 3.528523 0.000000 36 H 7.750776 9.266373 8.091042 5.310263 5.194022 37 H 9.043759 9.166790 9.002243 5.702536 6.803429 38 H 10.955875 10.101454 10.795706 7.067882 8.924621 39 H 9.443368 8.329791 9.800575 5.026554 8.055909 40 H 7.130480 7.186745 7.784820 2.795228 5.600147 41 H 3.357010 5.088613 4.841893 3.145999 4.416493 42 H 3.376704 7.120444 5.082394 6.901676 5.937982 43 H 2.127786 7.110610 3.742446 6.533517 4.513867 44 H 2.948574 5.147009 2.581324 3.520632 2.464792 45 H 4.132131 4.646099 3.732570 2.361640 3.245273 46 H 4.347510 7.416417 6.336814 2.607515 3.053049 47 H 4.501469 8.586354 6.694005 3.903174 2.518045 48 H 3.199109 7.636119 5.733037 3.698598 2.478218 36 37 38 39 40 36 H 0.000000 37 H 2.297312 0.000000 38 H 4.700334 2.456139 0.000000 39 H 6.281157 4.940367 4.283844 0.000000 40 H 4.740886 4.280255 4.940613 2.472532 0.000000 41 H 8.198211 8.838680 10.154464 7.450147 5.522714 42 H 10.988245 12.176621 13.891980 11.657981 9.545116 43 H 9.585839 11.034302 13.026378 11.553277 9.242493 44 H 5.546344 6.652775 8.645505 8.045839 5.849843 45 H 4.817957 5.401821 7.141741 6.379227 4.346186 46 H 5.810460 6.836015 8.392493 6.285604 3.953909 47 H 5.427331 6.972977 8.846566 7.466376 5.083445 48 H 6.717026 8.086102 9.876458 7.999752 5.623560 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625731 6.213777 4.689124 0.000000 45 H 4.473072 7.183199 6.118077 1.769819 0.000000 46 H 3.387641 6.440865 6.184003 4.647818 4.310883 47 H 4.739946 6.824279 6.074691 4.784563 4.893268 48 H 3.332810 5.111118 4.706339 4.428251 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3113509246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2715483563 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000462 -0.000143 0.000169 Rot= 1.000000 0.000005 0.000003 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000351 -0.000001558 -0.000001922 2 9 0.000000135 -0.000000620 -0.000000666 3 9 0.000002519 0.000001653 0.000001027 4 8 0.000000543 0.000000406 0.000000464 5 7 -0.000001194 0.000000373 0.000001208 6 7 -0.000000783 0.000001433 0.000001079 7 7 -0.000001317 0.000000706 0.000002123 8 7 0.000000069 -0.000000094 -0.000001012 9 7 -0.000001589 0.000000611 0.000000600 10 6 -0.000001204 0.000001068 0.000001838 11 6 -0.000001404 0.000000575 0.000000419 12 6 -0.000000595 0.000000148 -0.000000133 13 6 0.000000042 -0.000000368 -0.000000257 14 6 0.000000605 -0.000000423 -0.000000768 15 6 0.000001663 -0.000000346 -0.000000730 16 6 0.000000062 -0.000001308 -0.000000864 17 6 -0.000001524 -0.000001102 -0.000001575 18 6 0.000000302 -0.000001399 -0.000000769 19 6 -0.000000983 0.000000388 0.000000681 20 6 -0.000000211 -0.000000603 -0.000000585 21 6 -0.000001389 -0.000000903 -0.000000501 22 6 -0.000000822 -0.000001045 -0.000000295 23 6 -0.000000914 -0.000000146 0.000000120 24 6 -0.000000418 0.000000258 0.000000935 25 6 -0.000000040 -0.000000103 0.000000135 26 6 0.000000541 0.000000298 0.000000481 27 6 0.000001618 0.000000804 0.000000595 28 6 0.000002088 0.000000897 0.000000554 29 6 0.000001547 0.000000885 0.000000159 30 6 0.000000996 0.000000307 0.000000093 31 6 0.000000533 0.000000183 -0.000000334 32 1 -0.000001451 0.000001743 0.000002392 33 1 -0.000001271 0.000000118 0.000000488 34 1 0.000000427 0.000000464 0.000000113 35 1 0.000000580 -0.000000814 -0.000001225 36 1 -0.000001247 -0.000001917 -0.000001294 37 1 -0.000001986 -0.000001281 -0.000000891 38 1 -0.000002038 -0.000000889 -0.000000337 39 1 -0.000000045 0.000000838 0.000000777 40 1 0.000000322 0.000000268 0.000000073 41 1 0.000001548 0.000001238 0.000000788 42 1 0.000002072 0.000001013 0.000000481 43 1 0.000000920 -0.000000034 -0.000000362 44 1 -0.000001186 -0.000000504 -0.000000329 45 1 -0.000000931 -0.000000311 0.000000371 46 1 0.000001750 0.000000014 -0.000000653 47 1 0.000001996 -0.000000745 -0.000001553 48 1 0.000002014 -0.000000177 -0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002519 RMS 0.000001017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000995 RMS 0.000000146 Search for a local minimum. Step number 281 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 DE= -1.85D-08 DEPred=-1.86D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.05D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00007 0.00191 0.00239 0.00321 0.00471 Eigenvalues --- 0.00542 0.00694 0.00745 0.01050 0.01166 Eigenvalues --- 0.01478 0.01568 0.01589 0.01700 0.01752 Eigenvalues --- 0.01880 0.01957 0.02039 0.02048 0.02114 Eigenvalues --- 0.02158 0.02174 0.02177 0.02201 0.02281 Eigenvalues --- 0.02335 0.02370 0.02406 0.02492 0.02764 Eigenvalues --- 0.03035 0.03049 0.03413 0.03800 0.04324 Eigenvalues --- 0.04579 0.04660 0.04754 0.04947 0.05116 Eigenvalues --- 0.05410 0.05524 0.05734 0.06014 0.06666 Eigenvalues --- 0.07612 0.07932 0.08453 0.08898 0.10771 Eigenvalues --- 0.11648 0.12079 0.12411 0.12631 0.12902 Eigenvalues --- 0.13388 0.14037 0.14221 0.14322 0.14819 Eigenvalues --- 0.14912 0.15302 0.15391 0.15764 0.15863 Eigenvalues --- 0.16518 0.17152 0.18013 0.18200 0.19634 Eigenvalues --- 0.19928 0.19984 0.20476 0.21180 0.21557 Eigenvalues --- 0.21679 0.22065 0.22394 0.22592 0.23166 Eigenvalues --- 0.23421 0.23891 0.24313 0.25048 0.25494 Eigenvalues --- 0.26923 0.27991 0.28747 0.28929 0.29832 Eigenvalues --- 0.30355 0.32724 0.33769 0.34514 0.35279 Eigenvalues --- 0.35764 0.35983 0.36999 0.37806 0.38949 Eigenvalues --- 0.39755 0.40931 0.41166 0.42327 0.42640 Eigenvalues --- 0.43009 0.43615 0.44683 0.44832 0.45451 Eigenvalues --- 0.46037 0.46278 0.46956 0.47703 0.48188 Eigenvalues --- 0.48433 0.48906 0.49066 0.49398 0.50677 Eigenvalues --- 0.50905 0.51231 0.52316 0.53180 0.53923 Eigenvalues --- 0.56508 0.56652 0.57342 0.58483 0.58841 Eigenvalues --- 0.60960 0.62354 0.62818 0.63386 0.66161 Eigenvalues --- 0.69670 0.73490 1.30759 Eigenvalue 1 is 6.84D-05 Eigenvector: D13 D76 D12 D9 D75 1 -0.30524 0.28300 -0.26875 0.25543 0.24171 D18 D19 D17 D35 D66 1 0.24119 0.22930 0.18274 -0.16089 0.15028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 281 280 279 278 277 276 275 274 273 272 RFO step: Lambda=-1.43074315D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89020 0.10980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011959 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 3.27788 -0.00000 0.00000 0.00001 0.00001 3.27789 R2 3.23835 0.00000 -0.00000 0.00001 0.00001 3.23836 R3 2.56660 -0.00000 -0.00000 0.00002 0.00001 2.56661 R4 2.53121 0.00000 -0.00000 -0.00000 -0.00001 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00004 -0.00003 1.83133 R7 2.54717 0.00000 0.00001 0.00001 0.00002 2.54719 R8 2.54392 0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00001 2.71739 R10 2.49112 -0.00000 -0.00000 0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 0.00000 0.00002 0.00002 2.56334 R12 2.48332 0.00000 -0.00000 -0.00000 -0.00001 2.48331 R13 2.45687 -0.00000 -0.00000 -0.00004 -0.00004 2.45683 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60014 R15 2.18950 -0.00000 -0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 -0.00000 0.00000 -0.00000 2.03510 R17 2.03633 0.00000 -0.00000 -0.00001 -0.00001 2.03632 R18 2.92365 0.00000 0.00000 0.00002 0.00002 2.92367 R19 2.05484 0.00000 0.00000 -0.00001 -0.00001 2.05483 R20 2.05564 0.00000 0.00000 -0.00001 -0.00000 2.05563 R21 2.95115 -0.00000 0.00000 -0.00004 -0.00004 2.95111 R22 2.86662 -0.00000 0.00001 -0.00004 -0.00003 2.86658 R23 2.88938 -0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 -0.00003 -0.00003 2.83255 R25 2.06074 -0.00000 0.00000 -0.00002 -0.00002 2.06073 R26 2.05591 -0.00000 -0.00000 -0.00002 -0.00002 2.05589 R27 2.05753 -0.00000 0.00000 -0.00002 -0.00002 2.05751 R28 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 -0.00000 -0.00000 2.58321 R30 2.03334 0.00000 -0.00000 -0.00000 -0.00000 2.03333 R31 2.77040 0.00000 0.00000 -0.00003 -0.00003 2.77037 R32 2.69879 -0.00000 0.00000 -0.00003 -0.00003 2.69876 R33 2.64111 0.00000 0.00000 -0.00001 -0.00001 2.64110 R34 2.64014 -0.00000 0.00000 -0.00003 -0.00002 2.64011 R35 2.61006 0.00000 -0.00000 0.00001 0.00000 2.61006 R36 2.04337 0.00000 0.00000 -0.00001 -0.00001 2.04336 R37 2.64153 -0.00000 0.00000 0.00001 0.00001 2.64154 R38 2.04157 0.00000 0.00000 -0.00001 -0.00001 2.04157 R39 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63945 R40 2.61238 -0.00000 -0.00000 -0.00001 -0.00001 2.61237 R41 2.04165 -0.00000 -0.00000 -0.00001 -0.00001 2.04164 R42 2.04076 0.00000 -0.00000 -0.00002 -0.00002 2.04074 R43 2.62798 0.00000 -0.00000 -0.00001 -0.00002 2.62796 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 -0.00000 -0.00001 -0.00001 2.61304 R46 2.03738 -0.00000 -0.00000 -0.00001 -0.00001 2.03737 R47 2.61276 0.00000 0.00000 -0.00001 -0.00001 2.61275 R48 2.62203 0.00000 -0.00000 -0.00001 -0.00001 2.62202 R49 2.04021 -0.00000 0.00000 -0.00002 -0.00002 2.04020 R50 2.60774 -0.00000 -0.00000 -0.00001 -0.00001 2.60773 R51 2.04088 0.00000 0.00000 -0.00001 -0.00001 2.04088 A1 1.56068 0.00000 0.00000 -0.00002 -0.00002 1.56066 A2 1.86474 0.00000 -0.00001 0.00001 -0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 -0.00001 -0.00001 1.91595 A4 2.11967 0.00000 0.00000 -0.00002 -0.00001 2.11965 A5 2.24492 -0.00000 0.00000 0.00002 0.00002 2.24493 A6 1.78092 0.00000 0.00000 0.00001 0.00001 1.78093 A7 1.78368 0.00000 -0.00000 0.00001 0.00001 1.78369 A8 1.95956 0.00000 0.00000 0.00002 0.00002 1.95959 A9 2.01601 -0.00000 0.00000 -0.00002 -0.00002 2.01600 A10 2.11951 0.00000 -0.00000 0.00001 0.00001 2.11952 A11 2.14763 0.00000 -0.00000 0.00001 0.00001 2.14764 A12 1.92816 -0.00000 0.00000 0.00000 0.00001 1.92817 A13 2.13674 0.00000 -0.00001 -0.00001 -0.00001 2.13673 A14 2.21824 0.00000 0.00000 0.00000 0.00001 2.21825 A15 1.97405 0.00000 0.00000 0.00002 0.00003 1.97407 A16 1.88671 0.00000 -0.00000 0.00001 0.00001 1.88672 A17 1.87851 -0.00000 0.00000 0.00001 0.00001 1.87852 A18 1.92570 -0.00000 -0.00000 0.00001 0.00001 1.92571 A19 1.89643 0.00000 0.00000 -0.00005 -0.00004 1.89639 A20 1.90079 0.00000 -0.00000 -0.00002 -0.00002 1.90078 A21 1.92038 0.00000 0.00001 -0.00001 -0.00001 1.92038 A22 1.92719 0.00000 0.00000 -0.00001 -0.00001 1.92718 A23 1.86251 -0.00000 0.00000 -0.00006 -0.00006 1.86246 A24 1.90328 -0.00000 -0.00001 0.00003 0.00003 1.90330 A25 1.93791 -0.00000 0.00000 0.00002 0.00002 1.93794 A26 1.91249 0.00000 -0.00000 0.00002 0.00002 1.91251 A27 1.93822 -0.00000 0.00000 -0.00003 -0.00003 1.93819 A28 1.91927 0.00000 -0.00000 -0.00003 -0.00004 1.91924 A29 1.87950 -0.00000 0.00000 0.00001 0.00001 1.87950 A30 1.91685 -0.00000 0.00000 0.00001 0.00002 1.91686 A31 1.91403 0.00000 0.00000 0.00002 0.00002 1.91405 A32 1.89513 0.00000 -0.00000 0.00003 0.00003 1.89517 A33 1.91373 -0.00000 -0.00000 -0.00000 -0.00000 1.91372 A34 1.93112 0.00000 -0.00000 0.00001 0.00001 1.93113 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00001 1.92708 A36 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A37 1.89441 0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 0.00000 0.00000 -0.00000 0.00000 1.89587 A39 1.98503 0.00000 -0.00000 0.00001 0.00001 1.98504 A40 2.14216 0.00000 0.00000 -0.00002 -0.00002 2.14215 A41 2.15597 -0.00000 -0.00000 0.00002 0.00001 2.15598 A42 1.92917 -0.00000 0.00000 0.00002 0.00002 1.92919 A43 2.11098 0.00000 0.00000 -0.00002 -0.00001 2.11097 A44 2.24270 -0.00000 -0.00000 -0.00000 -0.00001 2.24269 A45 1.99028 -0.00000 -0.00000 -0.00003 -0.00003 1.99025 A46 2.08533 0.00000 0.00000 0.00003 0.00003 2.08536 A47 2.20752 0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 0.00000 -0.00000 -0.00001 -0.00001 2.11672 A49 2.09139 0.00000 0.00000 0.00002 0.00002 2.09141 A50 2.07506 -0.00000 0.00000 -0.00001 -0.00001 2.07506 A51 2.10858 -0.00000 -0.00000 0.00001 0.00000 2.10859 A52 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A53 2.07946 0.00000 -0.00000 -0.00002 -0.00002 2.07945 A54 2.09217 0.00000 0.00000 -0.00001 -0.00001 2.09216 A55 2.10305 -0.00000 -0.00000 0.00001 0.00001 2.10307 A56 2.08792 0.00000 0.00000 -0.00001 -0.00001 2.08791 A57 2.09470 -0.00000 -0.00001 -0.00001 -0.00002 2.09468 A58 2.09839 -0.00000 0.00001 0.00002 0.00002 2.09841 A59 2.09010 0.00000 0.00000 -0.00001 -0.00001 2.09009 A60 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08815 A62 2.10172 -0.00000 0.00000 -0.00000 0.00000 2.10172 A63 2.10710 -0.00000 0.00000 0.00001 0.00001 2.10711 A64 2.07833 -0.00000 -0.00000 0.00001 0.00001 2.07834 A65 2.09773 0.00000 0.00000 -0.00002 -0.00002 2.09771 A66 2.10060 -0.00000 -0.00000 -0.00002 -0.00002 2.10058 A67 2.13658 0.00000 -0.00000 0.00002 0.00002 2.13660 A68 2.04600 0.00000 0.00000 0.00000 0.00001 2.04601 A69 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 -0.00000 0.00001 0.00001 2.08741 A71 2.10555 -0.00000 0.00000 -0.00001 -0.00000 2.10555 A72 2.07184 0.00000 -0.00000 -0.00001 -0.00001 2.07183 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D79 -0.01094 0.00000 -0.00002 -0.00001 -0.00003 -0.01097 D80 3.11003 0.00000 -0.00002 0.00003 0.00001 3.11004 D81 -3.13320 0.00000 0.00001 0.00004 0.00005 -3.13315 D82 0.00074 0.00000 0.00001 0.00005 0.00005 0.00079 D83 0.00780 -0.00000 0.00001 0.00000 0.00002 0.00782 D84 -3.14145 -0.00000 0.00001 0.00001 0.00002 -3.14143 D85 0.00616 0.00000 0.00001 0.00000 0.00002 0.00617 D86 3.13793 0.00000 0.00001 0.00002 0.00003 3.13797 D87 -3.11500 -0.00000 0.00001 -0.00003 -0.00002 -3.11501 D88 0.01678 -0.00000 0.00001 -0.00002 -0.00000 0.01678 D89 3.14087 -0.00000 0.00001 -0.00001 -0.00000 3.14087 D90 0.00188 -0.00000 0.00000 0.00000 0.00001 0.00189 D91 0.00901 -0.00000 0.00001 -0.00003 -0.00001 0.00899 D92 -3.12998 -0.00000 0.00001 -0.00001 -0.00001 -3.12999 D93 3.13923 0.00000 -0.00002 0.00000 -0.00001 3.13921 D94 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 D95 -0.00497 0.00000 -0.00001 -0.00001 -0.00002 -0.00500 D96 3.13901 0.00000 -0.00001 -0.00001 -0.00001 3.13900 D97 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13925 0.00000 -0.00000 0.00000 0.00000 3.13925 D100 0.00540 0.00000 -0.00000 -0.00000 -0.00000 0.00539 D101 3.13457 -0.00000 -0.00001 0.00004 0.00003 3.13460 D102 -0.01706 -0.00000 -0.00001 0.00006 0.00004 -0.01702 D103 -0.00496 -0.00000 0.00000 -0.00002 -0.00002 -0.00498 D104 3.12660 -0.00000 -0.00000 -0.00001 -0.00001 3.12658 D105 0.03258 0.00000 0.00000 -0.00005 -0.00005 0.03254 D106 -3.13462 -0.00000 0.00001 -0.00005 -0.00004 -3.13466 D107 -3.11112 0.00000 -0.00001 0.00002 0.00001 -3.11111 D108 0.00486 0.00000 -0.00000 0.00001 0.00001 0.00487 D109 -3.13947 0.00000 0.00001 0.00002 0.00003 -3.13944 D110 -0.00047 0.00000 -0.00000 0.00002 0.00001 -0.00046 D111 0.01227 0.00000 0.00001 0.00001 0.00002 0.01228 D112 -3.13192 0.00000 -0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 -0.00000 -0.00000 -0.00001 -3.13798 D114 -0.00493 -0.00000 -0.00001 -0.00002 -0.00003 -0.00497 D115 0.00621 -0.00000 0.00000 0.00001 0.00001 0.00622 D116 3.13926 -0.00000 -0.00000 -0.00001 -0.00001 3.13924 D117 -0.00627 -0.00000 -0.00000 -0.00002 -0.00002 -0.00629 D118 3.12994 -0.00000 0.00000 -0.00002 -0.00002 3.12992 D119 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00001 -0.00000 0.00001 -0.00296 D121 3.11709 0.00000 0.00001 -0.00000 0.00001 3.11709 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00082 D123 -0.01925 0.00000 0.00001 0.00000 0.00001 -0.01924 D124 -3.13552 0.00000 -0.00000 0.00001 0.00001 -3.13551 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000552 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-4.549349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064200 6.675683 2 9 0 -1.752154 11.004212 3.035777 3 9 0 2.296436 9.258777 -0.099847 4 8 0 1.182240 8.323171 4.443757 5 7 0 1.088750 11.261644 5.002188 6 7 0 2.345291 11.047137 5.440327 7 7 0 2.230068 12.965956 4.247550 8 7 0 -0.469152 7.321325 6.504800 9 7 0 3.560578 4.031575 12.060187 10 6 0 2.985747 12.095785 4.962914 11 6 0 1.043239 12.403385 4.290455 12 6 0 0.041130 10.303185 5.229419 13 6 0 0.060619 9.131485 4.219277 14 6 0 -1.251276 8.299384 4.378419 15 6 0 -1.236286 7.070957 3.468160 16 6 0 -1.416625 7.872565 5.805738 17 6 0 -2.172698 7.350929 8.051047 18 6 0 -0.872504 7.022563 7.785908 19 6 0 2.812971 4.542419 11.337307 20 6 0 0.073981 6.393738 8.712166 21 6 0 -0.174223 6.353496 10.086970 22 6 0 0.717628 5.746535 10.949450 23 6 0 1.888246 5.170027 10.448191 24 6 0 2.150135 5.213416 9.076910 25 6 0 1.249481 5.819995 8.221378 26 6 0 0.169028 9.642194 2.795022 27 6 0 1.207095 9.217021 1.973087 28 6 0 1.289367 9.684031 0.674181 29 6 0 0.369585 10.570374 0.145025 30 6 0 -0.666630 11.007056 0.957896 31 6 0 -0.744684 10.537917 2.253303 32 1 0 4.037178 12.242240 5.144067 33 1 0 0.133604 12.770150 3.844124 34 1 0 1.064349 7.914939 5.314736 35 1 0 -2.087877 8.945150 4.109624 36 1 0 -2.732506 7.191802 8.956063 37 1 0 -1.063841 6.817468 10.490110 38 1 0 0.522286 5.721310 12.011695 39 1 0 3.056618 4.769389 8.691718 40 1 0 1.444399 5.849507 7.159611 41 1 0 1.945697 8.532874 2.358804 42 1 0 0.472623 10.911544 -0.874080 43 1 0 -1.409113 11.707150 0.604405 44 1 0 -0.911094 10.826162 5.183179 45 1 0 0.174114 9.901049 6.231366 46 1 0 -0.369751 6.455046 3.699156 47 1 0 -2.138498 6.477921 3.608786 48 1 0 -1.177933 7.372854 2.423952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818883 0.000000 3 F 8.624949 5.410153 0.000000 4 O 4.664127 4.216758 4.770862 0.000000 5 N 5.382774 3.464646 5.612552 2.992525 0.000000 6 N 6.163568 4.751079 5.821867 3.125034 1.347915 7 N 7.502796 4.601622 5.713793 4.763601 2.185581 8 N 2.552336 5.219565 7.417786 2.824657 4.495665 9 N 9.330522 12.581047 13.296169 9.060038 10.401884 10 C 7.340854 5.230018 5.844255 4.213643 2.072663 11 C 6.332963 3.368400 5.543808 4.085459 1.346183 12 C 3.972960 2.918795 5.880329 2.416579 1.437979 13 C 3.995988 2.862502 4.865173 1.400642 2.491501 14 C 2.840341 3.060990 5.793234 2.434509 3.826198 15 C 3.749579 3.990435 5.476984 2.892939 5.031987 16 C 1.734585 4.194339 7.112267 2.968524 4.290507 17 C 1.713665 6.219024 9.489473 5.021294 5.935172 18 C 2.539418 6.260275 8.787944 4.133222 5.437409 19 C 8.174892 11.467804 12.382218 8.029596 9.394395 20 C 3.976434 7.537415 9.528868 4.813550 6.204047 21 C 4.692604 8.592924 10.877318 6.129068 7.179138 22 C 6.063010 9.816782 11.701087 7.012771 8.119365 23 C 6.751537 10.111088 11.320141 6.818650 8.210112 24 C 6.280705 9.233443 10.029916 5.663348 7.369597 25 C 4.968434 7.923154 9.064443 4.532200 6.324600 26 C 5.196079 2.367276 3.612912 2.341953 2.887921 27 C 6.352380 3.616700 2.342106 2.627508 3.656492 28 C 7.498972 4.070732 1.339458 4.009129 4.610938 29 C 7.723555 3.611986 2.343715 4.918274 4.958536 30 C 6.809096 2.344347 3.599314 4.772084 4.416160 31 C 5.508510 1.358194 4.052398 3.662816 3.382547 32 H 8.245949 6.284421 6.279320 4.899001 3.110454 33 H 6.276687 2.707036 5.706355 4.608126 2.128147 34 H 4.198831 4.761296 5.713287 0.969100 3.361356 35 H 2.833447 2.346399 6.086067 3.345470 4.031597 36 H 2.447645 7.109525 10.562772 6.079979 6.840961 37 H 4.415207 8.577276 11.375352 6.623474 7.382522 38 H 6.760802 10.660639 12.741692 8.029876 8.952618 39 H 7.103595 9.694688 9.900712 5.847037 7.722339 40 H 4.904724 7.334503 8.065285 3.682880 5.837138 41 H 6.510327 4.498878 2.587453 2.230218 3.894614 42 H 8.747264 4.499467 2.580188 5.956729 5.918843 43 H 7.236654 2.554089 4.496843 5.736466 5.077232 44 H 3.719094 2.313097 6.376152 3.345707 2.054696 45 H 3.612806 3.890920 6.708280 2.588738 2.049062 46 H 4.228070 4.800627 5.422350 2.540275 5.189268 47 H 3.536900 4.578745 6.415275 3.889655 5.936387 48 H 4.640898 3.727039 4.690150 3.248557 5.187276 6 7 8 9 10 6 N 0.000000 7 N 2.262268 0.000000 8 N 4.789140 6.651527 0.000000 9 N 9.722015 11.942810 7.610749 0.000000 10 C 1.318245 1.356463 6.091732 10.757936 0.000000 11 C 2.203850 1.314112 5.746127 11.695851 2.078498 12 C 2.430454 3.584113 3.283058 9.918619 3.457631 13 C 3.221865 4.405732 2.963267 9.986925 4.230419 14 C 4.648989 5.823554 2.467755 10.018867 5.718974 15 C 5.703258 6.882883 3.142031 10.299062 6.731178 16 C 4.935935 6.455150 1.300099 8.868138 6.158476 17 C 6.394532 8.085757 2.300831 7.743498 7.658967 18 C 5.661550 7.580887 1.375932 6.845998 6.970866 19 C 8.792296 11.025444 6.468986 1.158634 9.885144 20 C 6.125186 8.232591 2.455174 5.380095 7.419475 21 C 7.068912 9.143526 3.722314 4.820129 8.319570 22 C 7.816400 9.966091 4.862441 3.501027 9.016427 23 C 7.734857 9.967010 5.073041 2.586754 8.902746 24 C 6.877145 9.134056 4.233167 3.505144 8.061651 25 C 6.021467 8.235146 2.855580 4.824527 7.281329 26 C 3.702381 4.171944 4.422234 11.350107 4.319001 27 C 4.082470 4.502684 5.190365 11.583493 4.515523 28 C 5.068449 4.942156 6.532295 12.913163 5.204565 29 C 5.671943 5.102050 7.190725 13.960995 5.690627 30 C 5.400506 4.801039 6.662713 13.776338 5.528595 31 C 4.468151 4.326840 5.338315 12.531669 4.866730 32 H 2.092491 2.143164 6.809845 10.745924 1.076927 33 H 3.226174 2.143888 6.093620 12.474396 3.137065 34 H 3.386333 5.292500 2.029840 8.173909 4.614653 35 H 5.083513 5.901742 3.315712 10.920610 6.032932 36 H 7.280662 8.951989 3.338899 7.695812 8.526002 37 H 7.417047 9.360732 4.060816 5.622419 8.649259 38 H 8.652783 10.755620 5.819699 3.476891 9.817733 39 H 7.105467 9.360423 4.870939 3.484957 8.221015 40 H 5.548234 7.729244 2.501340 5.639037 6.798325 41 H 3.997121 4.827053 4.948599 10.816024 4.534030 42 H 6.587640 5.791399 8.259811 14.972131 6.464419 43 H 6.157703 5.301013 7.411723 14.657667 6.201809 44 H 3.273988 3.914207 3.771720 10.651549 4.104367 45 H 2.579394 4.190004 2.672738 8.938345 3.785646 46 H 5.611634 7.032193 2.938019 9.551311 6.683891 47 H 6.658576 7.847737 3.447455 10.482855 7.723467 48 H 5.917092 6.798732 4.142263 11.246095 6.788861 11 12 13 14 15 11 C 0.000000 12 C 2.509326 0.000000 13 C 3.417007 1.547142 0.000000 14 C 4.702698 2.531745 1.561662 0.000000 15 C 5.857234 3.896296 2.547924 1.528996 0.000000 16 C 5.373579 2.892250 2.506789 1.498919 2.477776 17 C 7.071889 4.645259 4.779178 3.903432 4.685948 18 C 6.696380 4.258268 4.247249 3.658514 4.333316 19 C 10.704432 8.841710 8.905129 8.891514 9.203992 20 C 7.523752 5.235875 5.261320 4.916214 5.447479 21 C 8.466579 6.264362 6.496322 6.126507 6.741764 22 C 9.421353 7.344350 7.562062 7.319295 7.844844 23 C 9.536939 7.549618 7.604784 7.516090 7.880170 24 C 8.708101 6.719885 6.581334 6.570283 6.810022 25 C 7.670445 5.523670 5.328807 5.212437 5.507907 26 C 3.259562 2.525778 1.516930 2.515462 3.006540 27 C 3.943343 3.625317 2.523310 3.559673 3.579239 28 C 4.531324 4.763574 3.792470 4.700371 4.584037 29 C 4.582393 5.101993 4.331903 5.070129 5.086056 30 C 3.997417 4.386601 3.831875 4.401508 4.703064 31 C 3.290384 3.087048 2.547865 3.127904 3.706395 32 H 3.117417 4.442479 5.132743 6.640789 7.573655 33 H 1.077573 2.830814 3.658681 4.710745 5.873564 34 H 4.603884 2.599611 1.920284 2.527173 3.068398 35 H 4.668616 2.762403 2.159347 1.090489 2.156220 36 H 7.948884 5.591211 5.831043 4.937166 5.689496 37 H 8.606856 6.406720 6.778085 6.291580 7.028640 38 H 10.224435 8.199046 8.518463 8.249781 8.826444 39 H 9.038955 7.190521 6.928682 7.044386 7.142255 40 H 7.165633 5.052728 4.618635 4.582967 4.722798 41 H 4.418887 3.873217 2.715367 3.788668 3.673267 42 H 5.405887 6.148901 5.411159 6.114242 6.043635 43 H 4.481712 5.046293 4.675623 5.087333 5.452086 44 H 2.665334 1.087369 2.178362 2.673570 4.141088 45 H 3.283931 1.087795 2.157223 2.833811 4.199281 46 H 6.142387 4.161575 2.760267 2.154081 1.087928 47 H 6.760121 4.691468 3.500031 2.167307 1.088785 48 H 5.807209 4.235988 2.801782 2.164203 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425935 0.000000 18 C 2.222530 1.366978 0.000000 19 C 7.718653 6.598797 5.687378 0.000000 20 C 3.585548 2.529992 1.466018 4.221471 0.000000 21 C 4.709573 3.022211 2.496024 3.710346 1.397609 22 C 5.960940 4.396454 3.763611 2.447608 2.416318 23 C 6.307000 5.195565 4.259270 1.428123 2.793351 24 C 5.522084 4.930339 3.751806 2.449282 2.415909 25 C 4.142038 3.752876 2.477625 3.712911 1.397088 26 C 3.835401 6.193494 5.732032 10.294114 6.750858 27 C 4.835358 7.200479 6.552043 10.588643 7.393921 28 C 6.077556 8.476284 7.895172 11.935652 8.769971 29 C 6.520153 8.906919 8.515446 12.945020 9.535594 30 C 5.821435 8.120855 7.908243 12.713431 9.053171 31 C 4.491704 6.768304 6.556200 11.450853 7.717599 32 H 7.019675 8.422470 7.637363 9.957015 7.914747 33 H 5.498863 7.237761 7.041638 11.446500 8.022470 34 H 2.529448 4.275976 3.264111 7.120600 3.851936 35 H 2.116087 4.252476 4.323024 9.779661 5.689176 36 H 3.481311 1.075994 2.203977 6.591044 2.927928 37 H 4.814667 2.731881 2.718710 4.574195 2.152968 38 H 6.848443 5.060171 4.636375 2.663046 3.397062 39 H 6.161857 5.866903 4.619013 2.666462 3.396330 40 H 3.756486 4.016505 2.671393 4.586351 2.141182 41 H 4.860307 7.124591 6.298949 9.863540 6.960204 42 H 7.577904 9.966624 9.587957 13.970002 10.604980 43 H 6.462040 8.660957 8.591116 13.577722 9.806513 44 H 3.060536 4.679054 4.609018 9.551302 5.750695 45 H 2.612730 3.914316 3.434776 7.858060 4.297164 46 H 2.746451 4.795016 4.156486 8.492892 5.032984 47 H 2.700506 4.527361 4.398605 9.380472 5.562970 48 H 3.426830 5.714388 5.382059 10.167919 6.485953 21 22 23 24 25 21 C 0.000000 22 C 1.381185 0.000000 23 C 2.405173 1.397844 0.000000 24 C 2.778965 2.417167 1.396739 0.000000 25 C 2.406655 2.780403 2.406070 1.382408 0.000000 26 C 8.006614 9.053829 9.029229 7.937316 6.724725 27 C 8.714524 9.636335 9.416449 8.208684 7.112154 28 C 10.091341 11.018707 10.782678 9.556839 8.478947 29 C 10.812958 11.837489 11.731381 10.566263 9.411046 30 C 10.258562 11.376309 11.430836 10.364306 9.128815 31 C 8.899503 10.035869 10.144099 9.126440 7.864694 32 H 8.766156 9.322878 9.097682 8.272397 7.647635 33 H 8.957753 10.007893 10.220291 9.410244 8.289162 34 H 5.171691 6.047495 5.879261 4.757217 3.587706 35 H 6.790244 8.055137 8.380844 7.520673 6.149072 36 H 2.920021 4.238610 5.259788 5.269611 4.275259 37 H 1.081301 2.128738 3.380923 3.860021 3.390215 38 H 2.142276 1.080351 2.148093 3.394231 3.860706 39 H 3.859334 3.394561 2.147278 1.080391 2.142600 40 H 3.382806 3.860269 3.387248 2.139793 1.079914 41 H 8.304716 9.114332 8.760721 7.496236 6.497247 42 H 11.888601 12.904775 12.773520 11.589000 10.452500 43 H 10.959270 12.127321 12.268116 11.252563 9.987242 44 H 6.677940 7.855267 8.218790 7.485665 6.241831 45 H 5.250919 6.309969 6.565244 5.828866 4.666001 46 H 6.391613 7.365538 7.231826 6.067266 4.845173 47 H 6.770579 7.910609 8.043800 7.063408 5.760840 48 H 7.795407 8.883815 8.868050 7.746035 6.474091 26 27 28 29 30 26 C 0.000000 27 C 1.390659 0.000000 28 C 2.398932 1.382759 0.000000 29 C 2.815000 2.423798 1.382609 0.000000 30 C 2.436433 2.783107 2.378406 1.387513 0.000000 31 C 1.389478 2.373338 2.712953 2.384845 1.379951 32 H 5.219275 5.216936 5.837360 6.421587 6.416815 33 H 3.299391 4.156668 4.572577 4.310225 3.475513 34 H 3.183389 3.589208 4.971425 5.853199 5.616007 35 H 2.703270 3.936439 4.873806 4.939485 4.025517 36 H 7.237524 8.269458 9.538147 9.933384 9.099159 37 H 8.289356 9.135354 10.493199 11.097738 10.419862 38 H 10.022234 10.651883 12.034566 12.820085 12.310122 39 H 8.176395 8.266933 9.568583 10.673215 10.610517 40 H 5.921206 6.188416 7.535808 8.523275 8.337747 41 H 2.139493 1.078132 2.143335 3.396520 3.861137 42 H 3.894320 3.393702 2.137983 1.079625 2.159434 43 H 3.399026 3.862457 3.373378 2.160338 1.079985 44 H 2.876063 4.169023 5.145635 5.204668 4.236214 45 H 3.446084 4.434849 5.672141 6.126153 5.453402 46 H 3.356435 3.618600 4.725409 5.487657 5.321977 47 H 3.999938 4.622897 5.535458 5.919145 5.450383 48 H 2.664939 3.048375 3.806679 4.220480 3.951984 31 32 33 34 35 31 C 0.000000 32 H 5.841869 0.000000 33 H 2.878362 4.148063 0.000000 34 H 4.418708 5.252844 5.157719 0.000000 35 H 2.790520 7.032579 4.431264 3.528478 0.000000 36 H 7.750801 9.266437 8.091013 5.310207 5.194011 37 H 9.043704 9.166718 9.002079 5.702467 6.803402 38 H 10.955872 10.101549 10.795668 7.067892 8.924619 39 H 9.443464 8.330116 9.800784 5.026692 8.055955 40 H 7.130577 7.186929 7.784982 2.795355 5.600214 41 H 3.357005 5.088357 4.841939 3.145815 4.416454 42 H 3.376679 7.120034 5.082401 6.901538 5.938027 43 H 2.127777 7.110340 3.742422 6.533459 4.513969 44 H 2.948720 5.147057 2.581386 3.520639 2.464863 45 H 4.132163 4.646144 3.732601 2.361644 3.245325 46 H 4.347517 7.416226 6.336792 2.607303 3.053041 47 H 4.501513 8.586234 6.694026 3.903013 2.518059 48 H 3.199133 7.635923 5.733047 3.698420 2.478226 36 37 38 39 40 36 H 0.000000 37 H 2.297361 0.000000 38 H 4.700309 2.456132 0.000000 39 H 6.281077 4.940347 4.283834 0.000000 40 H 4.740836 4.280238 4.940591 2.472501 0.000000 41 H 8.198042 8.838443 10.154275 7.450085 5.522636 42 H 10.988223 12.176493 13.891875 11.657941 9.545091 43 H 9.585923 11.034281 13.026390 11.553351 9.242577 44 H 5.546239 6.652554 8.645387 8.045936 5.849933 45 H 4.817929 5.401657 7.141683 6.379349 4.346292 46 H 5.810378 6.835947 8.392401 6.285470 3.953804 47 H 5.427324 6.973005 8.846531 7.466225 5.083346 48 H 6.716990 8.086060 9.876393 7.999646 5.623493 41 42 43 44 45 41 H 0.000000 42 H 4.275460 0.000000 43 H 4.940516 2.521872 0.000000 44 H 4.625746 6.213884 4.689279 0.000000 45 H 4.472935 7.183145 6.118112 1.769804 0.000000 46 H 3.387509 6.440843 6.184040 4.647799 4.310779 47 H 4.739825 6.824298 6.074795 4.784604 4.893251 48 H 3.332710 5.111133 4.706412 4.428304 4.766151 46 47 48 46 H 0.000000 47 H 1.771201 0.000000 48 H 1.766826 1.768451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395214 0.0704337 0.0655757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3233419126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2835389762 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000031 0.000019 -0.000036 Rot= 1.000000 -0.000001 0.000001 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004778 -0.000000301 0.000003715 2 9 0.000005438 -0.000003557 -0.000001528 3 9 0.000004669 0.000002734 -0.000002281 4 8 0.000003070 0.000005312 -0.000005247 5 7 0.000008208 -0.000004014 0.000007259 6 7 -0.000002010 -0.000005968 -0.000007078 7 7 0.000003275 0.000002817 0.000005836 8 7 0.000023148 -0.000004141 0.000010584 9 7 0.000000722 0.000003456 0.000000375 10 6 -0.000015958 0.000005117 0.000003817 11 6 0.000001085 -0.000003485 -0.000001185 12 6 -0.000000036 -0.000001883 0.000002073 13 6 0.000012647 0.000004732 -0.000003463 14 6 0.000008655 -0.000001525 -0.000005859 15 6 -0.000000919 0.000006751 -0.000002886 16 6 -0.000025470 -0.000005498 -0.000006908 17 6 -0.000006008 -0.000001089 0.000001177 18 6 -0.000013064 -0.000000692 -0.000012965 19 6 0.000002174 -0.000009854 0.000005845 20 6 -0.000002987 0.000001133 0.000007205 21 6 0.000000314 -0.000006213 0.000007193 22 6 0.000002587 -0.000002424 -0.000006787 23 6 -0.000009936 0.000009814 -0.000001141 24 6 0.000002701 -0.000002253 0.000005996 25 6 0.000004844 -0.000000372 -0.000003842 26 6 -0.000003136 0.000011024 -0.000000688 27 6 0.000002962 -0.000000134 -0.000004344 28 6 0.000001336 -0.000000987 -0.000000813 29 6 0.000003043 0.000002910 -0.000000418 30 6 -0.000001105 0.000000163 0.000001702 31 6 -0.000004179 -0.000000362 0.000006524 32 1 -0.000001336 0.000001221 0.000001797 33 1 -0.000004626 0.000001667 -0.000004648 34 1 0.000000425 -0.000006500 0.000017954 35 1 -0.000004053 0.000002122 -0.000001671 36 1 -0.000001573 -0.000001527 0.000001278 37 1 -0.000005219 0.000001644 -0.000001378 38 1 -0.000002965 0.000000322 0.000001238 39 1 0.000002372 -0.000000403 -0.000000644 40 1 0.000000306 0.000000784 -0.000007865 41 1 0.000002935 0.000000246 0.000001169 42 1 0.000003596 0.000001571 -0.000005426 43 1 -0.000000814 0.000001515 -0.000002004 44 1 -0.000005153 0.000002037 -0.000003740 45 1 0.000000882 0.000002309 0.000002340 46 1 0.000007256 -0.000003783 0.000000604 47 1 -0.000004758 -0.000004095 -0.000000051 48 1 0.000001875 -0.000000336 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025470 RMS 0.000005642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018770 RMS 0.000003994 Search for a local minimum. Step number 282 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 DE= 9.18D-09 DEPred=-4.55D-11 R=-2.02D+02 Trust test=-2.02D+02 RLast= 7.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00217 0.00230 0.00295 0.00454 Eigenvalues --- 0.00666 0.00710 0.01015 0.01071 0.01291 Eigenvalues --- 0.01362 0.01546 0.01559 0.01701 0.01763 Eigenvalues --- 0.01876 0.01990 0.02036 0.02096 0.02150 Eigenvalues --- 0.02167 0.02178 0.02188 0.02249 0.02293 Eigenvalues --- 0.02334 0.02347 0.02466 0.02544 0.02710 Eigenvalues --- 0.02912 0.03124 0.03655 0.04149 0.04288 Eigenvalues --- 0.04450 0.04590 0.04918 0.05046 0.05257 Eigenvalues --- 0.05423 0.05536 0.05713 0.05950 0.06700 Eigenvalues --- 0.07697 0.08145 0.08527 0.08874 0.10715 Eigenvalues --- 0.11539 0.12047 0.12598 0.12622 0.13234 Eigenvalues --- 0.13526 0.13824 0.14311 0.14350 0.14832 Eigenvalues --- 0.14967 0.15302 0.15520 0.15861 0.16404 Eigenvalues --- 0.16616 0.17206 0.18145 0.18535 0.19285 Eigenvalues --- 0.19693 0.20062 0.20629 0.21597 0.21638 Eigenvalues --- 0.21966 0.22206 0.22618 0.23099 0.23315 Eigenvalues --- 0.23562 0.24148 0.24462 0.24990 0.26523 Eigenvalues --- 0.27009 0.28096 0.29022 0.29649 0.30157 Eigenvalues --- 0.30691 0.32526 0.34323 0.35099 0.35390 Eigenvalues --- 0.35567 0.36159 0.37115 0.37813 0.39015 Eigenvalues --- 0.40301 0.41007 0.41231 0.42142 0.42547 Eigenvalues --- 0.42779 0.43651 0.43816 0.45004 0.45043 Eigenvalues --- 0.45298 0.46063 0.46603 0.47667 0.47933 Eigenvalues --- 0.48501 0.48656 0.49167 0.49549 0.50249 Eigenvalues --- 0.50602 0.51488 0.52278 0.53759 0.53849 Eigenvalues --- 0.55786 0.56176 0.57029 0.58531 0.58888 Eigenvalues --- 0.60866 0.62072 0.62862 0.63369 0.66217 Eigenvalues --- 0.69713 0.73431 1.30382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 282 281 280 279 278 277 276 275 274 273 RFO step: Lambda=-1.24626036D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.01141 1.01141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012185 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 3.27789 0.00000 -0.00001 -0.00000 -0.00001 3.27788 R2 3.23836 -0.00000 -0.00001 0.00000 -0.00001 3.23835 R3 2.56661 -0.00001 -0.00001 0.00000 -0.00001 2.56660 R4 2.53121 0.00000 0.00001 0.00000 0.00001 2.53121 R5 2.64683 0.00001 -0.00000 0.00000 -0.00000 2.64683 R6 1.83133 0.00002 0.00004 -0.00000 0.00003 1.83137 R7 2.54719 -0.00001 -0.00002 0.00000 -0.00002 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71739 -0.00001 -0.00001 0.00000 -0.00001 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56334 -0.00001 -0.00002 -0.00000 -0.00002 2.56333 R12 2.48331 -0.00000 0.00001 0.00000 0.00001 2.48332 R13 2.45683 0.00002 0.00004 -0.00000 0.00004 2.45687 R14 2.60014 0.00000 -0.00000 0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 -0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03632 0.00001 0.00001 0.00000 0.00001 2.03633 R18 2.92367 -0.00001 -0.00002 0.00000 -0.00002 2.92365 R19 2.05483 0.00001 0.00001 0.00000 0.00001 2.05484 R20 2.05563 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95111 0.00001 0.00004 -0.00000 0.00003 2.95115 R22 2.86658 0.00001 0.00003 -0.00000 0.00003 2.86661 R23 2.88938 -0.00000 -0.00000 -0.00000 -0.00001 2.88938 R24 2.83255 0.00001 0.00003 -0.00000 0.00003 2.83258 R25 2.06073 0.00001 0.00002 -0.00000 0.00002 2.06074 R26 2.05589 0.00001 0.00002 -0.00000 0.00002 2.05591 R27 2.05751 0.00001 0.00002 -0.00000 0.00002 2.05753 R28 2.05704 -0.00000 -0.00000 0.00000 0.00000 2.05704 R29 2.58321 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03333 0.00000 0.00000 0.00000 0.00001 2.03334 R31 2.77037 0.00001 0.00003 0.00000 0.00003 2.77040 R32 2.69876 0.00001 0.00003 -0.00000 0.00003 2.69879 R33 2.64110 0.00000 0.00001 0.00000 0.00001 2.64111 R34 2.64011 0.00001 0.00002 -0.00000 0.00002 2.64014 R35 2.61006 -0.00000 -0.00000 0.00000 -0.00000 2.61006 R36 2.04336 0.00000 0.00001 0.00000 0.00001 2.04337 R37 2.64154 -0.00000 -0.00001 -0.00000 -0.00001 2.64153 R38 2.04157 0.00000 0.00001 -0.00000 0.00001 2.04157 R39 2.63945 0.00000 0.00000 -0.00000 0.00000 2.63946 R40 2.61237 0.00001 0.00001 -0.00000 0.00001 2.61238 R41 2.04164 0.00000 0.00001 -0.00000 0.00001 2.04165 R42 2.04074 0.00001 0.00002 -0.00000 0.00002 2.04076 R43 2.62796 0.00001 0.00002 0.00000 0.00002 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61304 0.00001 0.00001 -0.00000 0.00001 2.61305 R46 2.03737 0.00000 0.00001 -0.00000 0.00001 2.03738 R47 2.61275 0.00000 0.00001 0.00000 0.00001 2.61276 R48 2.62202 0.00001 0.00001 0.00000 0.00001 2.62203 R49 2.04020 0.00001 0.00002 -0.00000 0.00002 2.04021 R50 2.60773 0.00000 0.00001 -0.00000 0.00001 2.60774 R51 2.04088 0.00000 0.00001 -0.00000 0.00001 2.04088 A1 1.56066 0.00001 0.00002 -0.00000 0.00002 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91595 0.00000 0.00001 -0.00000 0.00001 1.91596 A4 2.11965 -0.00000 0.00001 0.00000 0.00001 2.11967 A5 2.24493 -0.00000 -0.00002 -0.00000 -0.00002 2.24492 A6 1.78093 -0.00000 -0.00001 0.00000 -0.00001 1.78092 A7 1.78369 -0.00000 -0.00001 0.00000 -0.00001 1.78368 A8 1.95959 -0.00001 -0.00002 0.00000 -0.00002 1.95957 A9 2.01600 0.00001 0.00002 -0.00000 0.00002 2.01601 A10 2.11952 -0.00000 -0.00001 0.00000 -0.00001 2.11951 A11 2.14764 -0.00000 -0.00001 0.00000 -0.00000 2.14763 A12 1.92817 -0.00000 -0.00001 -0.00000 -0.00001 1.92816 A13 2.13673 0.00000 0.00001 -0.00000 0.00001 2.13674 A14 2.21825 -0.00000 -0.00001 0.00000 -0.00000 2.21824 A15 1.97407 -0.00001 -0.00003 0.00000 -0.00002 1.97405 A16 1.88672 0.00000 -0.00001 0.00000 -0.00001 1.88671 A17 1.87852 -0.00000 -0.00001 -0.00000 -0.00001 1.87851 A18 1.92571 -0.00000 -0.00001 -0.00000 -0.00001 1.92570 A19 1.89639 0.00000 0.00004 -0.00000 0.00004 1.89643 A20 1.90078 0.00000 0.00002 -0.00000 0.00002 1.90079 A21 1.92038 -0.00000 0.00001 -0.00000 0.00001 1.92038 A22 1.92718 0.00000 0.00001 0.00000 0.00001 1.92719 A23 1.86246 0.00001 0.00006 -0.00000 0.00005 1.86251 A24 1.90330 0.00000 -0.00003 -0.00000 -0.00003 1.90328 A25 1.93794 -0.00000 -0.00003 0.00000 -0.00002 1.93791 A26 1.91251 -0.00000 -0.00002 -0.00000 -0.00002 1.91249 A27 1.93819 0.00000 0.00003 -0.00000 0.00003 1.93822 A28 1.91924 0.00001 0.00004 -0.00000 0.00004 1.91927 A29 1.87950 -0.00000 -0.00001 -0.00000 -0.00001 1.87950 A30 1.91686 -0.00001 -0.00002 -0.00000 -0.00002 1.91685 A31 1.91405 0.00000 -0.00002 0.00000 -0.00002 1.91403 A32 1.89517 -0.00000 -0.00003 0.00000 -0.00003 1.89514 A33 1.91372 0.00000 0.00000 -0.00000 0.00000 1.91373 A34 1.93113 -0.00000 -0.00001 0.00000 -0.00001 1.93112 A35 1.92708 0.00000 0.00001 -0.00000 0.00001 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 -0.00000 0.00000 0.00000 0.00000 1.89441 A38 1.89587 0.00000 -0.00000 0.00000 -0.00000 1.89587 A39 1.98504 -0.00000 -0.00001 0.00000 -0.00001 1.98504 A40 2.14215 0.00000 0.00002 0.00000 0.00002 2.14216 A41 2.15598 -0.00000 -0.00001 -0.00000 -0.00001 2.15597 A42 1.92919 -0.00000 -0.00002 0.00000 -0.00002 1.92917 A43 2.11097 0.00000 0.00001 -0.00000 0.00001 2.11098 A44 2.24269 0.00000 0.00001 -0.00000 0.00001 2.24270 A45 1.99025 0.00001 0.00003 -0.00000 0.00003 1.99028 A46 2.08536 -0.00001 -0.00003 -0.00000 -0.00003 2.08533 A47 2.20752 0.00000 0.00000 0.00000 0.00000 2.20752 A48 2.11672 0.00000 0.00001 0.00000 0.00001 2.11673 A49 2.09141 -0.00000 -0.00002 0.00000 -0.00002 2.09139 A50 2.07506 0.00000 0.00001 -0.00000 0.00001 2.07506 A51 2.10859 -0.00000 -0.00000 -0.00000 -0.00001 2.10858 A52 2.09497 -0.00000 -0.00001 0.00000 -0.00001 2.09496 A53 2.07945 0.00000 0.00002 -0.00000 0.00002 2.07946 A54 2.09216 0.00000 0.00001 0.00000 0.00001 2.09217 A55 2.10307 -0.00000 -0.00001 -0.00000 -0.00001 2.10305 A56 2.08791 -0.00000 0.00001 0.00000 0.00001 2.08792 A57 2.09468 0.00000 0.00002 -0.00000 0.00002 2.09470 A58 2.09841 -0.00000 -0.00002 0.00000 -0.00002 2.09839 A59 2.09009 0.00000 0.00001 -0.00000 0.00001 2.09010 A60 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A61 2.08815 0.00000 0.00000 0.00000 0.00000 2.08816 A62 2.10172 -0.00000 -0.00000 -0.00000 -0.00000 2.10172 A63 2.10711 -0.00000 -0.00001 0.00000 -0.00001 2.10710 A64 2.07834 0.00000 -0.00001 -0.00000 -0.00001 2.07833 A65 2.09771 0.00000 0.00002 0.00000 0.00002 2.09773 A66 2.10058 0.00002 0.00003 -0.00000 0.00002 2.10060 A67 2.13660 -0.00001 -0.00002 0.00000 -0.00002 2.13658 A68 2.04601 -0.00000 -0.00001 0.00000 -0.00001 2.04600 A69 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A70 2.08741 0.00000 -0.00001 0.00000 -0.00001 2.08740 A71 2.10555 -0.00000 0.00000 -0.00000 0.00000 2.10555 A72 2.07183 0.00000 0.00001 -0.00000 0.00001 2.07184 A73 2.07434 -0.00000 -0.00001 0.00000 -0.00001 2.07433 A74 2.13701 0.00000 0.00000 -0.00000 0.00000 2.13702 A75 2.06503 -0.00000 -0.00001 0.00000 -0.00001 2.06503 A76 2.09481 -0.00000 -0.00001 -0.00000 -0.00001 2.09480 A77 2.12331 0.00000 0.00002 -0.00000 0.00002 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 0.00000 2.07739 A79 2.12433 -0.00000 -0.00001 0.00000 -0.00001 2.12432 A80 2.08146 0.00000 0.00000 -0.00000 0.00000 2.08146 A81 2.07658 -0.00001 0.00000 -0.00000 0.00000 2.07659 A82 2.05563 0.00000 -0.00001 0.00000 -0.00001 2.05562 A83 2.15071 0.00000 0.00000 -0.00000 0.00000 2.15071 A84 3.14451 -0.00001 -0.00009 0.00000 -0.00008 3.14442 A85 3.14249 0.00000 0.00002 -0.00000 0.00002 3.14250 D1 -0.00059 -0.00000 -0.00006 -0.00000 -0.00006 -0.00065 D2 3.13542 -0.00000 0.00004 0.00000 0.00004 3.13546 D3 0.00626 0.00000 0.00002 -0.00000 0.00002 0.00628 D4 -3.10941 -0.00000 -0.00002 -0.00000 -0.00003 -3.10944 D5 1.14851 -0.00000 -0.00009 0.00000 -0.00009 1.14842 D6 -0.95333 -0.00000 -0.00007 0.00000 -0.00007 -0.95341 D7 -3.03061 -0.00000 -0.00009 0.00000 -0.00009 -3.03070 D8 0.00639 0.00000 0.00005 0.00000 0.00005 0.00644 D9 3.07623 0.00000 0.00019 -0.00001 0.00018 3.07642 D10 -0.00869 -0.00000 -0.00005 -0.00000 -0.00005 -0.00874 D11 -3.14102 -0.00000 -0.00008 0.00000 -0.00008 -3.14110 D12 -3.07192 -0.00000 -0.00020 0.00001 -0.00019 -3.07211 D13 0.07893 -0.00000 -0.00022 0.00001 -0.00022 0.07871 D14 -1.41110 -0.00000 -0.00003 0.00000 -0.00003 -1.41113 D15 2.73446 0.00000 0.00001 0.00000 0.00001 2.73447 D16 0.68388 0.00000 0.00001 0.00000 0.00001 0.68389 D17 1.64404 -0.00000 0.00014 -0.00001 0.00013 1.64417 D18 -0.49358 0.00000 0.00018 -0.00001 0.00017 -0.49341 D19 -2.54416 0.00000 0.00017 -0.00001 0.00016 -2.54400 D20 -0.00230 -0.00000 -0.00004 -0.00000 -0.00004 -0.00235 D21 3.13086 -0.00000 0.00001 -0.00000 0.00001 3.13088 D22 -0.00266 0.00000 0.00002 -0.00000 0.00002 -0.00265 D23 -3.13568 -0.00000 -0.00004 0.00000 -0.00004 -3.13572 D24 0.00665 0.00000 0.00002 0.00000 0.00002 0.00668 D25 3.13845 0.00000 0.00005 -0.00000 0.00005 3.13850 D26 -0.00529 0.00000 0.00008 0.00000 0.00008 -0.00521 D27 -3.14124 0.00000 -0.00002 -0.00000 -0.00002 -3.14126 D28 0.01039 -0.00000 -0.00006 -0.00000 -0.00006 0.01033 D29 3.14078 0.00000 0.00003 -0.00000 0.00003 3.14081 D30 1.20657 0.00000 -0.00002 0.00000 -0.00002 1.20655 D31 -2.96043 0.00000 -0.00002 0.00000 -0.00002 -2.96045 D32 -0.85137 -0.00000 -0.00008 0.00000 -0.00008 -0.85145 D33 -2.96087 0.00000 -0.00006 0.00000 -0.00006 -2.96093 D34 -0.84469 0.00000 -0.00006 0.00000 -0.00006 -0.84474 D35 1.26437 -0.00001 -0.00012 0.00000 -0.00011 1.26425 D36 -0.87817 0.00000 -0.00002 0.00000 -0.00002 -0.87819 D37 1.23802 0.00000 -0.00002 0.00000 -0.00002 1.23800 D38 -2.93611 -0.00000 -0.00008 0.00000 -0.00008 -2.93619 D39 -0.96029 -0.00000 -0.00006 0.00000 -0.00006 -0.96035 D40 1.16498 -0.00000 -0.00004 -0.00000 -0.00004 1.16495 D41 -3.05612 -0.00000 -0.00006 0.00000 -0.00006 -3.05618 D42 -3.07233 -0.00000 -0.00006 0.00000 -0.00006 -3.07239 D43 -0.94706 -0.00000 -0.00003 -0.00000 -0.00003 -0.94709 D44 1.11502 -0.00000 -0.00005 0.00000 -0.00005 1.11497 D45 1.08632 0.00001 -0.00000 -0.00000 -0.00000 1.08632 D46 -3.07159 0.00000 0.00003 -0.00000 0.00003 -3.07157 D47 -1.00951 0.00001 0.00001 -0.00000 0.00001 -1.00951 D48 0.06406 0.00000 0.00004 0.00000 0.00004 0.06410 D49 -3.07965 0.00000 -0.00002 0.00000 -0.00002 -3.07967 D50 2.15684 0.00000 0.00007 0.00000 0.00007 2.15691 D51 -0.98687 0.00000 0.00001 0.00000 0.00001 -0.98686 D52 -2.02273 -0.00000 0.00000 0.00000 0.00001 -2.02273 D53 1.11674 -0.00000 -0.00006 0.00000 -0.00005 1.11669 D54 1.01117 0.00000 0.00000 0.00000 0.00000 1.01117 D55 3.10837 0.00000 -0.00000 0.00000 -0.00000 3.10837 D56 -1.07534 0.00000 -0.00001 0.00000 -0.00000 -1.07534 D57 -1.11549 -0.00000 -0.00006 0.00000 -0.00005 -1.11554 D58 0.98171 -0.00000 -0.00006 0.00000 -0.00006 0.98166 D59 3.08119 -0.00000 -0.00006 0.00000 -0.00006 3.08113 D60 3.08635 0.00000 0.00000 -0.00000 0.00000 3.08636 D61 -1.09963 0.00000 -0.00000 -0.00000 -0.00000 -1.09963 D62 0.99985 0.00000 -0.00001 -0.00000 -0.00001 0.99984 D63 2.30281 -0.00000 -0.00005 -0.00000 -0.00006 2.30275 D64 -0.84492 -0.00000 0.00005 -0.00000 0.00005 -0.84487 D65 -1.84244 0.00000 0.00000 -0.00001 -0.00001 -1.84245 D66 1.29301 0.00000 0.00011 -0.00000 0.00010 1.29311 D67 0.25043 -0.00000 -0.00005 -0.00001 -0.00005 0.25038 D68 -2.89730 -0.00000 0.00006 -0.00000 0.00006 -2.89724 D69 -0.01064 0.00000 0.00002 0.00000 0.00002 -0.01062 D70 -3.14010 -0.00000 -0.00008 0.00000 -0.00008 -3.14018 D71 3.10255 0.00000 0.00007 0.00000 0.00007 3.10262 D72 -0.02691 -0.00000 -0.00003 0.00001 -0.00002 -0.02694 D73 2.88003 -0.00000 0.00005 0.00003 0.00008 2.88011 D74 -0.26220 -0.00000 0.00008 0.00002 0.00011 -0.26209 D75 -0.27428 0.00000 0.00015 0.00002 0.00018 -0.27411 D76 2.86667 0.00000 0.00019 0.00002 0.00021 2.86688 D77 3.12999 0.00000 0.00006 -0.00000 0.00006 3.13005 D78 -0.03219 0.00000 0.00003 0.00000 0.00003 -0.03216 D79 -0.01097 0.00000 0.00003 0.00000 0.00003 -0.01094 D80 3.11004 -0.00000 -0.00001 0.00000 -0.00000 3.11004 D81 -3.13315 -0.00000 -0.00005 0.00000 -0.00005 -3.13320 D82 0.00079 -0.00000 -0.00005 0.00000 -0.00005 0.00074 D83 0.00782 -0.00000 -0.00002 -0.00000 -0.00002 0.00780 D84 -3.14143 -0.00000 -0.00002 -0.00000 -0.00002 -3.14145 D85 0.00617 -0.00000 -0.00002 0.00000 -0.00002 0.00616 D86 3.13797 -0.00000 -0.00003 0.00000 -0.00003 3.13793 D87 -3.11501 0.00000 0.00002 -0.00000 0.00002 -3.11500 D88 0.01678 0.00000 0.00000 -0.00000 0.00000 0.01678 D89 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D90 0.00189 -0.00000 -0.00001 -0.00000 -0.00001 0.00188 D91 0.00899 0.00000 0.00001 -0.00000 0.00001 0.00900 D92 -3.12999 0.00000 0.00001 -0.00000 0.00000 -3.12998 D93 3.13921 0.00000 0.00001 0.00000 0.00001 3.13923 D94 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00003 D95 -0.00500 0.00000 0.00002 0.00000 0.00002 -0.00497 D96 3.13900 0.00000 0.00001 0.00000 0.00002 3.13901 D97 0.00008 -0.00000 -0.00001 0.00000 -0.00001 0.00007 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00540 D101 3.13460 -0.00000 -0.00003 -0.00000 -0.00003 3.13457 D102 -0.01702 -0.00000 -0.00004 -0.00000 -0.00005 -0.01706 D103 -0.00498 0.00000 0.00002 -0.00000 0.00002 -0.00496 D104 3.12658 0.00000 0.00001 -0.00000 0.00001 3.12660 D105 0.03254 0.00000 0.00005 -0.00000 0.00004 0.03258 D106 -3.13466 0.00000 0.00004 -0.00000 0.00004 -3.13462 D107 -3.11111 -0.00000 -0.00001 -0.00000 -0.00001 -3.11112 D108 0.00487 -0.00000 -0.00001 -0.00000 -0.00001 0.00486 D109 -3.13944 -0.00000 -0.00003 0.00000 -0.00003 -3.13947 D110 -0.00046 -0.00000 -0.00001 0.00000 -0.00001 -0.00047 D111 0.01228 -0.00000 -0.00002 0.00000 -0.00002 0.01227 D112 -3.13192 0.00000 -0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 0.00000 0.00001 0.00000 0.00001 -3.13798 D114 -0.00497 0.00000 0.00003 -0.00000 0.00003 -0.00493 D115 0.00622 -0.00000 -0.00001 -0.00000 -0.00001 0.00621 D116 3.13924 0.00000 0.00001 -0.00000 0.00001 3.13925 D117 -0.00629 0.00000 0.00002 -0.00000 0.00002 -0.00627 D118 3.12992 0.00000 0.00002 -0.00000 0.00002 3.12993 D119 -3.13916 0.00000 -0.00000 0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 -0.00001 0.00000 -0.00001 -0.00296 D121 3.11709 -0.00000 -0.00001 0.00000 -0.00001 3.11709 D122 0.00082 -0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.01924 -0.00000 -0.00001 0.00000 -0.00001 -0.01925 D124 -3.13551 -0.00000 -0.00001 0.00000 -0.00001 -3.13552 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000533 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-9.198153D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904992 8.064266 6.675681 2 9 0 -1.752093 11.004192 3.035847 3 9 0 2.296321 9.258797 -0.100029 4 8 0 1.182301 8.323113 4.443769 5 7 0 1.088864 11.261553 5.002161 6 7 0 2.345371 11.047037 5.440358 7 7 0 2.230174 12.965975 4.247764 8 7 0 -0.469175 7.321265 6.504808 9 7 0 3.560766 4.031847 12.060178 10 6 0 2.985812 12.095771 4.963115 11 6 0 1.043363 12.403345 4.290506 12 6 0 0.041200 10.303147 5.229382 13 6 0 0.060701 9.131446 4.219257 14 6 0 -1.251238 8.299381 4.378400 15 6 0 -1.236355 7.070971 3.468122 16 6 0 -1.416646 7.872525 5.805721 17 6 0 -2.172759 7.350937 8.051045 18 6 0 -0.872582 7.022500 7.785897 19 6 0 2.813045 4.542562 11.337326 20 6 0 0.073909 6.393684 8.712179 21 6 0 -0.174347 6.353338 10.086975 22 6 0 0.717553 5.746448 10.949453 23 6 0 1.888252 5.170105 10.448212 24 6 0 2.150186 5.213564 9.076940 25 6 0 1.249495 5.820084 8.221394 26 6 0 0.169079 9.642184 2.794993 27 6 0 1.207095 9.217005 1.972981 28 6 0 1.289290 9.684024 0.674069 29 6 0 0.369477 10.570374 0.144969 30 6 0 -0.666698 11.007040 0.957907 31 6 0 -0.744671 10.537901 2.253325 32 1 0 4.037228 12.242234 5.144349 33 1 0 0.133758 12.770097 3.844084 34 1 0 1.064422 7.914947 5.314800 35 1 0 -2.087819 8.945198 4.109631 36 1 0 -2.732568 7.191870 8.956075 37 1 0 -1.064035 6.817206 10.490095 38 1 0 0.522177 5.721171 12.011692 39 1 0 3.056733 4.769646 8.691761 40 1 0 1.444430 5.849665 7.159621 41 1 0 1.945721 8.532852 2.358655 42 1 0 0.472461 10.911535 -0.874153 43 1 0 -1.409214 11.707126 0.604456 44 1 0 -0.911002 10.826165 5.183058 45 1 0 0.174127 9.901058 6.231358 46 1 0 -0.369843 6.454994 3.699080 47 1 0 -2.138610 6.477989 3.608780 48 1 0 -1.178024 7.372875 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818789 0.000000 3 F 8.625011 5.410156 0.000000 4 O 4.664161 4.216764 4.771022 0.000000 5 N 5.382769 3.464630 5.612604 2.992484 0.000000 6 N 6.163543 4.751076 5.822036 3.125009 1.347904 7 N 7.502764 4.601716 5.714092 4.763677 2.185579 8 N 2.552343 5.219533 7.417942 2.824704 4.495699 9 N 9.330554 12.580883 13.296258 9.059898 10.401662 10 C 7.340810 5.230072 5.844591 4.213706 2.072644 11 C 6.332944 3.368438 5.543905 4.085473 1.346184 12 C 3.972961 2.918726 5.880379 2.416575 1.437975 13 C 3.996026 2.862492 4.865229 1.400641 2.491468 14 C 2.840366 3.060933 5.793271 2.434533 3.826176 15 C 3.749589 3.990373 5.477051 2.893033 5.031988 16 C 1.734580 4.194290 7.112367 2.968580 4.290548 17 C 1.713660 6.218958 9.489606 5.021354 5.935217 18 C 2.539399 6.260222 8.788106 4.133274 5.437465 19 C 8.174918 11.467681 12.382365 8.029509 9.394251 20 C 3.976433 7.537361 9.529061 4.813580 6.204073 21 C 4.692614 8.592912 10.877543 6.129134 7.179249 22 C 6.063022 9.816729 11.701289 7.012782 8.119393 23 C 6.751544 10.110976 11.320305 6.818589 8.210009 24 C 6.280714 9.233307 10.030056 5.663247 7.369424 25 C 4.968435 7.923030 9.064584 4.532121 6.324465 26 C 5.196102 2.367273 3.612935 2.342014 2.887897 27 C 6.352437 3.616700 2.342121 2.627632 3.656513 28 C 7.498998 4.070732 1.339461 4.009260 4.610982 29 C 7.723530 3.611985 2.343712 4.918388 4.958584 30 C 6.809025 2.344339 3.599315 4.772159 4.416194 31 C 5.508456 1.358186 4.052408 3.662861 3.382547 32 H 8.245897 6.284486 6.279742 4.899075 3.110434 33 H 6.276686 2.707047 5.706307 4.608115 2.128161 34 H 4.198874 4.761284 5.713483 0.969119 3.361267 35 H 2.833448 2.346312 6.086071 3.345493 4.031554 36 H 2.447653 7.109447 10.562904 6.080034 6.840987 37 H 4.415205 8.577301 11.375592 6.623582 7.382724 38 H 6.760814 10.660601 12.741907 8.029902 8.952681 39 H 7.103609 9.694521 9.900822 5.846885 7.722080 40 H 4.904705 7.334332 8.065385 3.682732 5.836917 41 H 6.510430 4.498882 2.587478 2.230359 3.894630 42 H 8.747235 4.499481 2.580169 5.956853 5.918913 43 H 7.236543 2.554084 4.496844 5.736533 5.077276 44 H 3.719141 2.312930 6.376094 3.345704 2.054690 45 H 3.612783 3.890825 6.708404 2.588784 2.049053 46 H 4.228107 4.800594 5.422451 2.540390 5.189302 47 H 3.536877 4.578664 6.415354 3.889748 5.936379 48 H 4.640899 3.726994 4.690210 3.248676 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789164 6.651577 0.000000 9 N 9.721733 11.942484 7.610705 0.000000 10 C 1.318245 1.356455 6.091770 10.757591 0.000000 11 C 2.203851 1.314115 5.746168 11.695602 2.078488 12 C 2.430450 3.584108 3.283110 9.918484 3.457620 13 C 3.221846 4.405796 2.963320 9.986812 4.230463 14 C 4.648975 5.823607 2.467781 10.018829 5.719009 15 C 5.703295 6.883003 3.142081 10.299129 6.731293 16 C 4.935969 6.455212 1.300119 8.868126 6.158525 17 C 6.394555 8.085753 2.300854 7.743566 7.658956 18 C 5.661596 7.580921 1.375931 6.846025 6.970895 19 C 8.792106 11.025221 6.468955 1.158634 9.884907 20 C 6.125197 8.232587 2.455165 5.380107 7.419465 21 C 7.069005 9.143581 3.722328 4.820157 8.319620 22 C 7.816403 9.966053 4.862431 3.501061 9.016382 23 C 7.734719 9.966848 5.073006 2.586768 8.902572 24 C 6.876934 9.133849 4.233121 3.505125 8.061427 25 C 6.021307 8.235000 2.855527 4.824524 7.281169 26 C 3.702407 4.172078 4.422303 11.350026 4.319123 27 C 4.082572 4.502899 5.190487 11.583487 4.515753 28 C 5.068592 4.942445 6.532407 12.913179 5.204865 29 C 5.672082 5.102355 7.190799 13.960976 5.690920 30 C 5.400605 4.801297 6.662737 13.776255 5.528821 31 C 4.468194 4.327012 5.338329 12.531556 4.866870 32 H 2.092486 2.143154 6.809879 10.745519 1.076927 33 H 3.226183 2.143895 6.093664 12.474197 3.137061 34 H 3.386235 5.292488 2.029900 8.173758 4.614620 35 H 5.083477 5.901762 3.315726 10.920565 6.032933 36 H 7.280662 8.951943 3.338923 7.695924 8.525951 37 H 7.417234 9.360869 4.060843 5.622470 8.649394 38 H 8.652821 10.755604 5.819696 3.476951 9.817712 39 H 7.105159 9.360134 4.870888 3.484915 8.220702 40 H 5.547994 7.729047 2.501254 5.639042 6.798113 41 H 3.997217 4.827238 4.948762 10.816052 4.534247 42 H 6.587807 5.791745 8.259890 14.972129 6.464753 43 H 6.157806 5.301277 7.411720 14.657564 6.202032 44 H 3.273981 3.914147 3.771811 10.651491 4.104319 45 H 2.579390 4.189951 2.672816 8.938238 3.785602 46 H 5.611710 7.032355 2.938094 9.551402 6.684053 47 H 6.658601 7.847837 3.447478 10.482968 7.723561 48 H 5.917153 6.798897 4.142320 11.246162 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417020 1.547131 0.000000 14 C 4.702706 2.531728 1.561680 0.000000 15 C 5.857273 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892301 2.506851 1.498936 2.477774 17 C 7.071911 4.645314 4.779241 3.903468 4.685981 18 C 6.696424 4.258334 4.247303 3.658529 4.333342 19 C 10.704268 8.841631 8.905063 8.891497 9.204067 20 C 7.523766 5.235919 5.261355 4.916231 5.447535 21 C 8.466667 6.264476 6.496402 6.126549 6.741815 22 C 9.421359 7.344397 7.562089 7.319312 7.844898 23 C 9.536820 7.549564 7.604738 7.516074 7.880235 24 C 8.707925 6.719775 6.581248 6.570253 6.810099 25 C 7.670313 5.523583 5.328738 5.212406 5.507972 26 C 3.259592 2.525762 1.516947 2.515473 3.006574 27 C 3.943411 3.625350 2.523350 3.559702 3.579295 28 C 4.531424 4.763604 3.792511 4.700383 4.584066 29 C 4.582508 5.102002 4.331937 5.070115 5.086046 30 C 3.997524 4.386580 3.831889 4.401464 4.703013 31 C 3.290449 3.087008 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132793 6.640832 7.573795 33 H 1.077581 2.830805 3.658671 4.710734 5.873550 34 H 4.603840 2.599573 1.920297 2.527235 3.068564 35 H 4.668598 2.762352 2.159362 1.090497 2.156212 36 H 7.948878 5.591250 5.831102 4.937208 5.689543 37 H 8.607031 6.406905 6.778211 6.291637 7.028669 38 H 10.224471 8.199121 8.518508 8.249807 8.826493 39 H 9.038698 7.190350 6.928549 7.044339 7.142346 40 H 7.165431 5.052562 4.618499 4.582895 4.722856 41 H 4.418938 3.873270 2.715411 3.788724 3.673366 42 H 5.406027 6.148923 5.411201 6.114230 6.043620 43 H 4.481832 5.046265 4.675635 5.087272 5.452009 44 H 2.665275 1.087374 2.178346 2.673551 4.141056 45 H 3.283888 1.087797 2.157248 2.833812 4.199325 46 H 6.142460 4.161617 2.760316 2.154088 1.087939 47 H 6.760145 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235993 2.801832 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221483 0.000000 21 C 4.709604 3.022229 2.496051 3.710363 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416317 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142015 3.752912 2.477635 3.712921 1.397101 26 C 3.835454 6.193553 5.732096 10.294083 6.750919 27 C 4.835446 7.200589 6.552167 10.588694 7.394054 28 C 6.077621 8.476370 7.895283 11.935724 8.770103 29 C 6.520179 8.906950 8.515509 12.945052 9.535679 30 C 5.821419 8.120832 7.908248 12.713396 9.053192 31 C 4.491693 6.768289 6.556200 11.450786 7.717603 32 H 7.019723 8.422446 7.637384 9.956734 7.914724 33 H 5.498908 7.237805 7.041695 11.446378 8.022504 34 H 2.529525 4.276035 3.264163 7.120497 3.851952 35 H 2.116087 4.252485 4.323020 9.779634 5.689177 36 H 3.481332 1.075997 2.203985 6.591131 2.927951 37 H 4.814705 2.731868 2.718729 4.574227 2.152968 38 H 6.848462 5.060192 4.636395 2.663075 3.397059 39 H 6.161834 5.866955 4.619032 2.666451 3.396344 40 H 3.756430 4.016530 2.671387 4.586375 2.141196 41 H 4.860433 7.124753 6.299123 9.863630 6.960387 42 H 7.577930 9.966655 9.588023 13.970052 10.605073 43 H 6.461995 8.660893 8.591087 13.577663 9.806502 44 H 3.060617 4.679166 4.609134 9.551293 5.750794 45 H 2.612790 3.914364 3.434863 7.858007 4.297230 46 H 2.746475 4.795082 4.156547 8.492995 5.033074 47 H 2.700466 4.527353 4.398593 9.380575 5.563005 48 H 3.426835 5.714417 5.382091 10.167998 6.486016 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006713 9.053883 9.029220 7.937274 6.724699 27 C 8.714692 9.636465 9.416523 8.208726 7.112210 28 C 10.091506 11.018843 10.782768 9.556903 8.479017 29 C 10.813076 11.837579 11.731427 10.566287 9.411074 30 C 10.258618 11.376334 11.430813 10.364261 9.128776 31 C 8.899546 10.035873 10.144047 9.126362 7.864626 32 H 8.766186 9.322806 9.097476 8.272146 7.647462 33 H 8.957868 10.007932 10.220207 9.410098 8.289052 34 H 5.171732 6.047480 5.879181 4.757105 3.587616 35 H 6.790269 8.055140 8.380816 7.520634 6.149032 36 H 2.920029 4.238647 5.259846 5.269686 4.275322 37 H 1.081307 2.128752 3.380931 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304932 9.114508 8.760839 7.496321 6.497349 42 H 11.888727 12.904877 12.773583 11.589041 10.452542 43 H 10.959293 12.127315 12.268066 11.252495 9.987179 44 H 6.678117 7.855382 8.218801 7.485618 6.241801 45 H 5.251050 6.310032 6.565211 5.828786 4.665941 46 H 6.391694 7.365621 7.231923 6.067377 4.845275 47 H 6.770589 7.910644 8.043880 7.063520 5.760929 48 H 7.795467 8.883876 8.868121 7.746117 6.474161 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219416 5.217206 5.837723 6.421940 6.417081 33 H 3.299345 4.156626 4.572538 4.310197 3.475503 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936446 4.873789 4.939437 4.025437 36 H 7.237578 8.269566 9.538229 9.933406 9.099123 37 H 8.289491 9.135551 10.493386 11.097876 10.419942 38 H 10.022304 10.652027 12.034715 12.820187 12.310159 39 H 8.176310 8.266932 9.568613 10.673211 10.610444 40 H 5.921124 6.188420 7.535832 8.523260 8.337665 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145557 5.204555 4.236072 45 H 3.446106 4.434944 5.672227 6.126196 5.453391 46 H 3.356485 3.618681 4.725468 5.487681 5.321962 47 H 3.999977 4.622963 5.535494 5.919130 5.450318 48 H 2.664986 3.048434 3.806706 4.220468 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842031 0.000000 33 H 2.878342 4.148060 0.000000 34 H 4.418748 5.252814 5.157676 0.000000 35 H 2.790452 7.032588 4.431227 3.528523 0.000000 36 H 7.750776 9.266368 8.091038 5.310259 5.194024 37 H 9.043779 9.166832 9.002282 5.702546 6.803441 38 H 10.955890 10.101498 10.795742 7.067888 8.924629 39 H 9.443352 8.329770 9.800559 5.026538 8.055902 40 H 7.130461 7.186715 7.784795 2.795203 5.600139 41 H 3.357011 5.088616 4.841896 3.145996 4.416491 42 H 3.376704 7.120441 5.082395 6.901674 5.937981 43 H 2.127786 7.110604 3.742440 6.533517 4.513868 44 H 2.948576 5.147011 2.581326 3.520632 2.464789 45 H 4.132131 4.646100 3.732572 2.361640 3.245273 46 H 4.347509 7.416416 6.336810 2.607514 3.053049 47 H 4.501468 8.586354 6.694001 3.903174 2.518045 48 H 3.199107 7.636116 5.733032 3.698597 2.478217 36 37 38 39 40 36 H 0.000000 37 H 2.297301 0.000000 38 H 4.700331 2.456139 0.000000 39 H 6.281165 4.940367 4.283844 0.000000 40 H 4.740894 4.280255 4.940613 2.472531 0.000000 41 H 8.198206 8.838687 10.154465 7.450121 5.522686 42 H 10.988244 12.176636 13.891989 11.657957 9.545092 43 H 9.585841 11.034324 13.026395 11.553259 9.242474 44 H 5.546338 6.652805 8.645531 8.045827 5.849822 45 H 4.817951 5.401854 7.141768 6.379215 4.346163 46 H 5.810461 6.836006 8.392480 6.285593 3.953904 47 H 5.427337 6.972967 8.846553 7.466372 5.083448 48 H 6.717029 8.086100 9.876450 7.999741 5.623553 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213780 4.689126 0.000000 45 H 4.473071 7.183200 6.118078 1.769820 0.000000 46 H 3.387635 6.440861 6.184002 4.647815 4.310881 47 H 4.739940 6.824274 6.074690 4.784560 4.893268 48 H 3.332804 5.111113 4.706338 4.428248 4.766198 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3115432504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2717406682 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000058 -0.000020 0.000040 Rot= 1.000000 0.000001 -0.000002 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000316 -0.000001716 -0.000001719 2 9 0.000000161 -0.000000596 -0.000000709 3 9 0.000002462 0.000001706 0.000001030 4 8 0.000000555 0.000000487 0.000000404 5 7 -0.000001147 0.000000444 0.000000753 6 7 -0.000001098 0.000000882 0.000001429 7 7 -0.000001568 0.000001004 0.000001730 8 7 0.000000015 -0.000000468 -0.000000639 9 7 -0.000001188 0.000000443 0.000000949 10 6 -0.000001349 0.000001285 0.000001719 11 6 -0.000001092 0.000000486 0.000000837 12 6 -0.000000726 -0.000000104 0.000000173 13 6 0.000000376 0.000000135 -0.000000049 14 6 0.000000595 -0.000000548 -0.000000711 15 6 0.000001600 -0.000000406 -0.000001009 16 6 0.000000077 -0.000000834 -0.000000840 17 6 -0.000000775 -0.000001447 -0.000001422 18 6 -0.000000483 -0.000000939 -0.000000855 19 6 -0.000001175 0.000000288 0.000000544 20 6 -0.000000639 -0.000000616 -0.000000408 21 6 -0.000001223 -0.000001006 -0.000000474 22 6 -0.000001477 -0.000000644 -0.000000314 23 6 -0.000001029 -0.000000005 0.000000359 24 6 -0.000000292 0.000000293 0.000000403 25 6 -0.000000109 0.000000003 0.000000045 26 6 0.000000793 0.000000353 0.000000087 27 6 0.000001450 0.000000908 0.000000541 28 6 0.000001843 0.000001113 0.000000645 29 6 0.000001682 0.000000844 0.000000283 30 6 0.000001067 0.000000225 -0.000000055 31 6 0.000000538 0.000000021 -0.000000190 32 1 -0.000001497 0.000001713 0.000002385 33 1 -0.000001068 0.000000121 0.000000565 34 1 0.000000360 0.000000380 0.000000207 35 1 0.000000543 -0.000000908 -0.000001116 36 1 -0.000001135 -0.000001900 -0.000001701 37 1 -0.000001681 -0.000001391 -0.000000953 38 1 -0.000001954 -0.000000889 -0.000000371 39 1 0.000000113 0.000000737 0.000000766 40 1 0.000000372 0.000000240 0.000000109 41 1 0.000001543 0.000001181 0.000000806 42 1 0.000002058 0.000001009 0.000000429 43 1 0.000000966 -0.000000065 -0.000000380 44 1 -0.000000860 -0.000000514 -0.000000298 45 1 -0.000000990 -0.000000178 0.000000136 46 1 0.000001822 -0.000000058 -0.000000665 47 1 0.000001865 -0.000000833 -0.000001530 48 1 0.000002014 -0.000000239 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000030 Search for a local minimum. Step number 283 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 185 186 187 188 189 190 191 193 194 196 198 199 200 202 204 205 206 207 208 209 210 211 213 215 216 217 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 249 250 251 253 254 255 256 257 258 259 261 262 263 264 266 268 269 270 271 273 274 275 276 278 279 280 281 282 283 DE= -9.20D-09 DEPred=-9.20D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00158 0.00251 0.00327 0.00451 Eigenvalues --- 0.00548 0.00613 0.00742 0.01096 0.01351 Eigenvalues --- 0.01519 0.01566 0.01643 0.01772 0.01793 Eigenvalues --- 0.01868 0.01983 0.02020 0.02067 0.02132 Eigenvalues --- 0.02164 0.02181 0.02199 0.02226 0.02284 Eigenvalues --- 0.02314 0.02369 0.02445 0.02472 0.02694 Eigenvalues --- 0.02952 0.03052 0.03616 0.04041 0.04282 Eigenvalues --- 0.04463 0.04620 0.04816 0.05123 0.05307 Eigenvalues --- 0.05464 0.05560 0.05729 0.05880 0.06533 Eigenvalues --- 0.07844 0.07978 0.08249 0.08947 0.10117 Eigenvalues --- 0.11146 0.11999 0.12553 0.12720 0.12987 Eigenvalues --- 0.13480 0.14019 0.14274 0.14365 0.14767 Eigenvalues --- 0.14971 0.15282 0.15608 0.15871 0.16293 Eigenvalues --- 0.16360 0.17474 0.17750 0.18048 0.19178 Eigenvalues --- 0.19751 0.20210 0.20698 0.21428 0.21827 Eigenvalues --- 0.21986 0.22222 0.22563 0.23056 0.23424 Eigenvalues --- 0.23736 0.24209 0.24620 0.25266 0.26232 Eigenvalues --- 0.27049 0.27783 0.28772 0.29561 0.30251 Eigenvalues --- 0.32464 0.32810 0.33118 0.33550 0.35317 Eigenvalues --- 0.35958 0.36567 0.36916 0.37656 0.38773 Eigenvalues --- 0.40066 0.40423 0.41017 0.42003 0.42704 Eigenvalues --- 0.43141 0.43412 0.44199 0.44989 0.45251 Eigenvalues --- 0.45596 0.46355 0.46864 0.47509 0.47777 Eigenvalues --- 0.48490 0.48583 0.48992 0.49641 0.50537 Eigenvalues --- 0.51184 0.51552 0.52933 0.53149 0.54064 Eigenvalues --- 0.55510 0.56080 0.56961 0.58496 0.58652 Eigenvalues --- 0.60898 0.62474 0.62768 0.63640 0.66520 Eigenvalues --- 0.69673 0.73545 1.30968 Eigenvalue 1 is 2.17D-06 Eigenvector: D52 D16 D74 D31 D15 1 0.21522 -0.21444 0.20794 -0.20701 -0.20265 D19 D18 D30 D48 D34 1 -0.20259 -0.19080 -0.18393 0.17972 -0.16917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 283 282 281 280 279 278 277 276 275 274 RFO step: Lambda=-1.05218340D-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: 1.00854 -0.00854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020813 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 3.27788 -0.00000 -0.00000 -0.00001 -0.00001 3.27788 R2 3.23835 -0.00000 -0.00000 -0.00001 -0.00001 3.23833 R3 2.56660 -0.00000 -0.00000 -0.00001 -0.00001 2.56659 R4 2.53121 0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00001 -0.00001 2.64682 R6 1.83137 -0.00000 0.00000 -0.00001 -0.00000 1.83136 R7 2.54717 0.00000 -0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00001 -0.00001 2.54391 R9 2.71738 -0.00000 -0.00000 -0.00003 -0.00003 2.71734 R10 2.49112 0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 -0.00000 -0.00000 0.00002 0.00002 2.56334 R12 2.48332 -0.00000 0.00000 -0.00002 -0.00002 2.48330 R13 2.45687 -0.00000 0.00000 -0.00003 -0.00003 2.45684 R14 2.60013 0.00000 -0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 -0.00000 0.00001 0.00001 2.18951 R16 2.03510 0.00000 0.00000 0.00002 0.00002 2.03512 R17 2.03633 -0.00000 0.00000 -0.00001 -0.00001 2.03633 R18 2.92365 -0.00000 -0.00000 0.00002 0.00002 2.92368 R19 2.05484 -0.00000 0.00000 0.00002 0.00002 2.05486 R20 2.05564 0.00000 0.00000 0.00001 0.00001 2.05565 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R24 2.83258 -0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00001 -0.00001 2.06073 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00002 -0.00002 2.05751 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00001 0.00001 2.77041 R32 2.69879 -0.00000 0.00000 -0.00003 -0.00003 2.69876 R33 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64110 R34 2.64014 0.00000 0.00000 -0.00001 -0.00001 2.64013 R35 2.61006 -0.00000 -0.00000 -0.00002 -0.00002 2.61004 R36 2.04337 -0.00000 0.00000 -0.00001 -0.00001 2.04337 R37 2.64153 -0.00000 -0.00000 -0.00001 -0.00001 2.64152 R38 2.04157 -0.00000 0.00000 -0.00001 -0.00001 2.04156 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00001 -0.00001 2.61238 R41 2.04165 0.00000 0.00000 0.00001 0.00001 2.04166 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00002 0.00002 2.62800 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00001 0.00001 2.61305 R46 2.03738 0.00000 0.00000 0.00001 0.00001 2.03739 R47 2.61276 0.00000 0.00000 -0.00001 -0.00001 2.61276 R48 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 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2.09217 A55 2.10305 -0.00000 -0.00000 0.00000 0.00000 2.10306 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00002 0.00002 2.09472 A58 2.09839 -0.00000 -0.00000 -0.00002 -0.00002 2.09836 A59 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 -0.00000 -0.00000 0.00000 0.00000 2.09331 A61 2.08816 0.00000 0.00000 0.00001 0.00001 2.08816 A62 2.10172 -0.00000 -0.00000 -0.00001 -0.00001 2.10171 A63 2.10710 -0.00000 -0.00000 -0.00001 -0.00001 2.10709 A64 2.07833 0.00000 -0.00000 0.00002 0.00002 2.07835 A65 2.09773 0.00000 0.00000 -0.00001 -0.00001 2.09772 A66 2.10060 -0.00000 0.00000 0.00000 0.00000 2.10061 A67 2.13658 0.00000 -0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 0.00000 -0.00000 0.00000 0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 -0.00000 0.00001 0.00001 2.08741 A71 2.10555 0.00000 0.00000 -0.00001 -0.00001 2.10554 A72 2.07184 0.00000 0.00000 0.00000 0.00000 2.07185 A73 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A74 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 A76 2.09480 -0.00000 -0.00000 0.00000 0.00000 2.09480 A77 2.12333 0.00000 0.00000 -0.00001 -0.00001 2.12332 A78 2.07739 0.00000 0.00000 0.00001 0.00001 2.07740 A79 2.12432 -0.00000 -0.00000 -0.00001 -0.00001 2.12431 A80 2.08146 -0.00000 0.00000 0.00001 0.00001 2.08146 A81 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07658 A82 2.05562 0.00000 -0.00000 0.00001 0.00001 2.05563 A83 2.15071 -0.00000 0.00000 -0.00001 -0.00001 2.15071 A84 3.14442 -0.00000 -0.00000 -0.00002 -0.00002 3.14440 A85 3.14250 -0.00000 0.00000 0.00005 0.00005 3.14256 D1 -0.00065 0.00000 -0.00000 0.00002 0.00002 -0.00063 D2 3.13546 -0.00000 0.00000 0.00001 0.00001 3.13547 D3 0.00628 -0.00000 0.00000 -0.00002 -0.00002 0.00626 D4 -3.10944 -0.00000 -0.00000 -0.00005 -0.00005 -3.10948 D5 1.14842 -0.00000 -0.00000 0.00005 0.00005 1.14846 D6 -0.95341 0.00000 -0.00000 0.00006 0.00006 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0.00000 0.00000 0.00004 0.00004 -0.01090 D80 3.11004 -0.00000 -0.00000 0.00002 0.00002 3.11005 D81 -3.13320 -0.00000 -0.00000 0.00000 0.00000 -3.13320 D82 0.00074 -0.00000 -0.00000 -0.00001 -0.00001 0.00072 D83 0.00780 -0.00000 -0.00000 -0.00003 -0.00003 0.00777 D84 -3.14145 -0.00000 -0.00000 -0.00005 -0.00005 -3.14150 D85 0.00616 0.00000 -0.00000 -0.00003 -0.00003 0.00612 D86 3.13793 -0.00000 -0.00000 -0.00001 -0.00001 3.13792 D87 -3.11500 0.00000 0.00000 -0.00001 -0.00001 -3.11500 D88 0.01678 0.00000 0.00000 0.00001 0.00001 0.01679 D89 3.14087 -0.00000 -0.00000 0.00001 0.00001 3.14088 D90 0.00188 -0.00000 -0.00000 0.00001 0.00001 0.00189 D91 0.00900 0.00000 0.00000 -0.00001 -0.00001 0.00900 D92 -3.12998 0.00000 0.00000 -0.00001 -0.00001 -3.13000 D93 3.13923 -0.00000 0.00000 0.00000 0.00000 3.13923 D94 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D95 -0.00497 0.00000 0.00000 0.00001 0.00001 -0.00497 D96 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D97 0.00007 0.00000 -0.00000 0.00000 0.00000 0.00008 D98 -3.13378 0.00000 -0.00000 0.00002 0.00002 -3.13376 D99 3.13925 -0.00000 -0.00000 0.00001 0.00001 3.13926 D100 0.00540 0.00000 0.00000 0.00002 0.00002 0.00542 D101 3.13457 -0.00000 -0.00000 0.00010 0.00010 3.13467 D102 -0.01706 -0.00000 -0.00000 0.00009 0.00009 -0.01698 D103 -0.00496 -0.00000 0.00000 -0.00002 -0.00002 -0.00498 D104 3.12660 -0.00000 0.00000 -0.00003 -0.00003 3.12656 D105 0.03258 0.00000 0.00000 -0.00006 -0.00006 0.03253 D106 -3.13462 -0.00000 0.00000 -0.00010 -0.00010 -3.13472 D107 -3.11112 0.00000 -0.00000 0.00007 0.00007 -3.11106 D108 0.00486 -0.00000 -0.00000 0.00002 0.00002 0.00488 D109 -3.13947 -0.00000 -0.00000 0.00002 0.00002 -3.13945 D110 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 -0.00000 -0.00000 0.00004 0.00004 0.01230 D112 -3.13192 0.00000 0.00000 0.00001 0.00001 -3.13190 D113 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 -0.00004 -0.00004 -0.00497 D115 0.00621 -0.00000 -0.00000 0.00002 0.00002 0.00623 D116 3.13925 -0.00000 0.00000 -0.00001 -0.00001 3.13924 D117 -0.00627 -0.00000 0.00000 -0.00001 -0.00001 -0.00628 D118 3.12993 -0.00000 0.00000 -0.00004 -0.00004 3.12989 D119 -3.13917 0.00000 -0.00000 0.00002 0.00002 -3.13915 D120 -0.00296 -0.00000 -0.00000 -0.00001 -0.00001 -0.00297 D121 3.11709 -0.00000 -0.00000 -0.00005 -0.00005 3.11704 D122 0.00082 0.00000 -0.00000 -0.00001 -0.00001 0.00081 D123 -0.01925 -0.00000 -0.00000 -0.00002 -0.00002 -0.01927 D124 -3.13552 0.00000 -0.00000 0.00002 0.00002 -3.13550 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000966 0.000006 NO RMS Displacement 0.000208 0.000004 NO Predicted change in Energy=-4.509636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904892 8.064429 6.675735 2 9 0 -1.752049 11.004063 3.035891 3 9 0 2.296492 9.258998 -0.100013 4 8 0 1.182382 8.323002 4.443721 5 7 0 1.088809 11.261588 5.002084 6 7 0 2.345411 11.047197 5.440070 7 7 0 2.229767 12.966222 4.247664 8 7 0 -0.469149 7.321205 6.504827 9 7 0 3.560653 4.031679 12.060202 10 6 0 2.985646 12.096048 4.962811 11 6 0 1.043050 12.403423 4.290527 12 6 0 0.041286 10.303067 5.229358 13 6 0 0.060788 9.131347 4.219237 14 6 0 -1.251172 8.299324 4.378420 15 6 0 -1.236357 7.070905 3.468149 16 6 0 -1.416579 7.872525 5.805759 17 6 0 -2.172690 7.351099 8.051107 18 6 0 -0.872555 7.022515 7.785933 19 6 0 2.812936 4.542393 11.337339 20 6 0 0.073906 6.393653 8.712221 21 6 0 -0.174268 6.353478 10.087036 22 6 0 0.717600 5.746563 10.949514 23 6 0 1.888168 5.169982 10.448256 24 6 0 2.150008 5.213242 9.076957 25 6 0 1.249355 5.819807 8.221407 26 6 0 0.169129 9.642092 2.794972 27 6 0 1.207203 9.217016 1.972965 28 6 0 1.289429 9.684137 0.674088 29 6 0 0.369594 10.570482 0.145024 30 6 0 -0.666621 11.007057 0.957960 31 6 0 -0.744628 10.537824 2.253342 32 1 0 4.037074 12.242658 5.143913 33 1 0 0.133331 12.770095 3.844280 34 1 0 1.064496 7.914801 5.314732 35 1 0 -2.087702 8.945192 4.109647 36 1 0 -2.732478 7.192155 8.956172 37 1 0 -1.063857 6.817527 10.490159 38 1 0 0.522298 5.721428 12.011765 39 1 0 3.056456 4.769135 8.691754 40 1 0 1.444217 5.849212 7.159613 41 1 0 1.945858 8.532876 2.358615 42 1 0 0.472605 10.911739 -0.874066 43 1 0 -1.409127 11.707165 0.604534 44 1 0 -0.910977 10.825998 5.183073 45 1 0 0.174290 9.900992 6.231337 46 1 0 -0.369819 6.454950 3.699070 47 1 0 -2.138589 6.477915 3.608858 48 1 0 -1.178088 7.372811 2.423937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818605 0.000000 3 F 8.625088 5.410160 0.000000 4 O 4.664177 4.216747 4.771043 0.000000 5 N 5.382618 3.464492 5.612509 2.992626 0.000000 6 N 6.163558 4.750907 5.821733 3.125154 1.347904 7 N 7.502521 4.601447 5.714040 4.763921 2.185569 8 N 2.552339 5.219463 7.418068 2.824767 4.495786 9 N 9.330532 12.580824 13.296383 9.059935 10.401858 10 C 7.340742 5.229839 5.844311 4.213917 2.072645 11 C 6.332640 3.368219 5.543949 4.085672 1.346177 12 C 3.972841 2.918689 5.880326 2.416606 1.437957 13 C 3.995992 2.862473 4.865243 1.400638 2.491506 14 C 2.840356 3.060862 5.793381 2.434544 3.826157 15 C 3.749628 3.990303 5.477276 2.893058 5.032015 16 C 1.734578 4.194191 7.112478 2.968615 4.290526 17 C 1.713653 6.218800 9.489701 5.021388 5.935136 18 C 2.539393 6.260123 8.788223 4.133330 5.437510 19 C 8.174891 11.467620 12.382492 8.029551 9.394449 20 C 3.976431 7.537288 9.529195 4.813647 6.204187 21 C 4.692615 8.592786 10.877622 6.129154 7.179251 22 C 6.063014 9.816614 11.701374 7.012803 8.119435 23 C 6.751530 10.110926 11.320457 6.818659 8.210203 24 C 6.280696 9.233317 10.030273 5.663372 7.369751 25 C 4.968420 7.923037 9.064798 4.532260 6.324777 26 C 5.196051 2.367263 3.612945 2.342018 2.887892 27 C 6.352466 3.616700 2.342126 2.627643 3.656480 28 C 7.499037 4.070738 1.339459 4.009274 4.610873 29 C 7.723519 3.611991 2.343708 4.918392 4.958420 30 C 6.808955 2.344346 3.599313 4.772158 4.416023 31 C 5.508356 1.358183 4.052417 3.662862 3.382440 32 H 8.245906 6.284252 6.279380 4.899310 3.110447 33 H 6.276243 2.706847 5.706533 4.608304 2.128154 34 H 4.198899 4.761259 5.713506 0.969116 3.361447 35 H 2.833434 2.346181 6.086121 3.345471 4.031421 36 H 2.447648 7.109262 10.562995 6.080062 6.840858 37 H 4.415202 8.577110 11.375609 6.623553 7.382590 38 H 6.760807 10.660451 12.741952 8.029894 8.952651 39 H 7.103588 9.694578 9.901090 5.847044 7.722516 40 H 4.904699 7.334418 8.065680 3.682970 5.837385 41 H 6.510510 4.498887 2.587479 2.230383 3.894654 42 H 8.747236 4.499486 2.580169 5.956861 5.918719 43 H 7.236457 2.554104 4.496834 5.736534 5.077072 44 H 3.718870 2.312898 6.376075 3.345710 2.054663 45 H 3.612729 3.890813 6.708345 2.588797 2.049056 46 H 4.228185 4.800500 5.422632 2.540365 5.189337 47 H 3.536946 4.578616 6.415613 3.889754 5.936388 48 H 4.640902 3.726917 4.690494 3.248724 5.187316 6 7 8 9 10 6 N 0.000000 7 N 2.262269 0.000000 8 N 4.789413 6.651703 0.000000 9 N 9.722163 11.942909 7.610682 0.000000 10 C 1.318243 1.356463 6.092007 10.758143 0.000000 11 C 2.203848 1.314107 5.746200 11.695823 2.078491 12 C 2.430457 3.584071 3.283119 9.918503 3.457613 13 C 3.221865 4.405853 2.963338 9.986812 4.230502 14 C 4.649012 5.823570 2.467769 10.018794 5.719026 15 C 5.703371 6.883053 3.142081 10.299106 6.731374 16 C 4.936076 6.455172 1.300106 8.868089 6.158595 17 C 6.394677 8.085630 2.300854 7.743554 7.659017 18 C 5.661842 7.580990 1.375931 6.846007 6.971118 19 C 8.792544 11.025628 6.468929 1.158637 9.885451 20 C 6.125535 8.232780 2.455167 5.380085 7.419812 21 C 7.069234 9.143633 3.722320 4.820143 8.319847 22 C 7.816678 9.966189 4.862418 3.501058 9.016685 23 C 7.735157 9.967216 5.073000 2.586757 8.903087 24 C 6.877511 9.134393 4.233124 3.505105 8.062103 25 C 6.021859 8.235478 2.855538 4.824505 7.281783 26 C 3.702306 4.172096 4.422323 11.350051 4.319051 27 C 4.082389 4.502936 5.190571 11.583557 4.515624 28 C 5.068296 4.942343 6.532501 12.913262 5.204577 29 C 5.671739 5.102103 7.190855 13.961027 5.690532 30 C 5.400302 4.800994 6.662750 13.776267 5.528453 31 C 4.468002 4.326830 5.338320 12.531555 4.866645 32 H 2.092501 2.143168 6.810201 10.746265 1.076937 33 H 3.226178 2.143881 6.093595 12.474287 3.137061 34 H 3.386497 5.292764 2.029962 8.173788 4.614921 35 H 5.083399 5.901548 3.315711 10.920525 6.032798 36 H 7.280747 8.951747 3.338923 7.695915 8.525963 37 H 7.417319 9.360724 4.060818 5.622462 8.649442 38 H 8.653019 10.755639 5.819675 3.476953 9.817924 39 H 7.105850 9.360854 4.870893 3.484895 8.221538 40 H 5.548696 7.729707 2.501294 5.639016 6.798890 41 H 3.997101 4.827386 4.948887 10.816151 4.534224 42 H 6.587417 5.791427 8.259957 14.972193 6.464294 43 H 6.157477 5.300864 7.411725 14.657562 6.201600 44 H 3.273995 3.914054 3.771713 10.651439 4.104293 45 H 2.579468 4.189938 2.672847 8.938230 3.785651 46 H 5.611800 7.032458 2.938118 9.551408 6.684174 47 H 6.658674 7.847849 3.447435 10.482874 7.723626 48 H 5.917197 6.798948 4.142333 11.246174 6.789075 11 12 13 14 15 11 C 0.000000 12 C 2.509269 0.000000 13 C 3.417075 1.547144 0.000000 14 C 4.702639 2.531705 1.561679 0.000000 15 C 5.857282 3.896293 2.547968 1.528995 0.000000 16 C 5.373522 2.892256 2.506851 1.498937 2.477800 17 C 7.071699 4.645220 4.779219 3.903454 4.686014 18 C 6.696386 4.258311 4.247308 3.658516 4.333354 19 C 10.704478 8.841654 8.905066 8.891460 9.204038 20 C 7.523826 5.235926 5.261373 4.916222 5.447545 21 C 8.466594 6.264403 6.496374 6.126527 6.741839 22 C 9.421349 7.344339 7.562063 7.319284 7.844913 23 C 9.537008 7.549598 7.604762 7.516058 7.880232 24 C 8.708270 6.719899 6.581325 6.570249 6.810074 25 C 7.670618 5.523714 5.328823 5.212407 5.507947 26 C 3.259659 2.525761 1.516947 2.515470 3.006586 27 C 3.943505 3.625322 2.523359 3.559772 3.579435 28 C 4.531430 4.763552 3.792521 4.700472 4.584251 29 C 4.582403 5.101936 4.331937 5.070176 5.086185 30 C 3.997352 4.386522 3.831884 4.401484 4.703077 31 C 3.290346 3.086980 2.547865 3.127847 3.706357 32 H 3.117418 4.442481 5.132848 6.640889 7.573922 33 H 1.077577 2.830749 3.658735 4.710621 5.873524 34 H 4.604040 2.599628 1.920293 2.527223 3.068543 35 H 4.668371 2.762276 2.159323 1.090490 2.156214 36 H 7.948596 5.591126 5.831068 4.937196 5.689594 37 H 8.606784 6.406744 6.778131 6.291595 7.028697 38 H 10.224371 8.199015 8.518453 8.249770 8.826514 39 H 9.039190 7.190539 6.928660 7.044341 7.142300 40 H 7.165911 5.052814 4.618668 4.582925 4.722809 41 H 4.419104 3.873260 2.715432 3.788820 3.673543 42 H 5.405881 6.148846 5.411203 6.114305 6.043789 43 H 4.481572 5.046205 4.675635 5.087293 5.452068 44 H 2.665170 1.087383 2.178336 2.673439 4.140961 45 H 3.283847 1.087804 2.157263 2.833828 4.199348 46 H 6.142505 4.161586 2.760272 2.154070 1.087940 47 H 6.760115 4.691446 3.500075 2.167318 1.088788 48 H 5.807295 4.235996 2.801850 2.164202 1.088540 16 17 18 19 20 16 C 0.000000 17 C 2.425938 0.000000 18 C 2.222515 1.366980 0.000000 19 C 7.718612 6.598835 5.687384 0.000000 20 C 3.585545 2.530013 1.466037 4.221457 0.000000 21 C 4.709583 3.022242 2.496054 3.710348 1.397612 22 C 5.960927 4.396485 3.763627 2.447625 2.416309 23 C 6.306970 5.195590 4.259275 1.428123 2.793337 24 C 5.522053 4.930367 3.751812 2.449253 2.415906 25 C 4.142006 3.752899 2.477630 3.712897 1.397097 26 C 3.835450 6.193522 5.732101 10.294109 6.750945 27 C 4.835514 7.200634 6.552238 10.588767 7.394140 28 C 6.077702 8.476423 7.895363 11.935809 8.770198 29 C 6.520223 8.906951 8.515545 12.945103 9.535732 30 C 5.821416 8.120776 7.908237 12.713407 9.053200 31 C 4.491659 6.768209 6.556168 11.450784 7.717595 32 H 7.019860 8.422606 7.637711 9.957465 7.915199 33 H 5.498710 7.237447 7.041528 11.446454 8.022430 34 H 2.529551 4.276082 3.264227 7.120532 3.852024 35 H 2.116085 4.252465 4.323003 9.779593 5.689164 36 H 3.481321 1.075997 2.203985 6.591116 2.927953 37 H 4.814669 2.731883 2.718723 4.574218 2.152960 38 H 6.848429 5.060198 4.636389 2.663081 3.397048 39 H 6.161822 5.866936 4.619022 2.666427 3.396334 40 H 3.756444 4.016521 2.671394 4.586345 2.141205 41 H 4.860540 7.124851 6.299241 9.863735 6.960516 42 H 7.577987 9.966667 9.588071 13.970116 10.605138 43 H 6.461985 8.660819 8.591062 13.577661 9.806497 44 H 3.060453 4.678938 4.608996 9.551242 5.750701 45 H 2.612787 3.914311 3.434863 7.858008 4.297241 46 H 2.746519 4.795170 4.156601 8.492995 5.033124 47 H 2.700483 4.527382 4.398567 9.380473 5.562962 48 H 3.426851 5.714432 5.382105 10.168003 6.486043 21 22 23 24 25 21 C 0.000000 22 C 1.381175 0.000000 23 C 2.405158 1.397831 0.000000 24 C 2.778967 2.417166 1.396743 0.000000 25 C 2.406674 2.780413 2.406078 1.382412 0.000000 26 C 8.006691 9.053868 9.029264 7.937375 6.724801 27 C 8.714726 9.636502 9.416621 8.208885 7.112372 28 C 10.091546 11.018887 10.782877 9.557077 8.479191 29 C 10.813071 11.837580 11.731498 10.566424 9.411209 30 C 10.258569 11.376292 11.430840 10.364352 9.128866 31 C 8.899484 10.035821 10.144060 9.126435 7.864697 32 H 8.766544 9.323259 9.098164 8.273001 7.648226 33 H 8.957655 10.007783 10.220257 9.410309 8.289225 34 H 5.171764 6.047508 5.879246 4.757215 3.587747 35 H 6.790242 8.055106 8.380794 7.520625 6.149029 36 H 2.920046 4.238654 5.259835 5.269663 4.275303 37 H 1.081304 2.128746 3.380918 3.860025 3.390226 38 H 2.142260 1.080349 2.148082 3.394229 3.860714 39 H 3.859344 3.394568 2.147295 1.080399 2.142604 40 H 3.382836 3.860292 3.387272 2.139815 1.079926 41 H 8.305011 9.114587 8.760974 7.496517 6.497553 42 H 11.888731 12.904887 12.773666 11.589193 10.452690 43 H 10.959228 12.127257 12.268079 11.252574 9.987255 44 H 6.677951 7.855238 8.218751 7.485652 6.241831 45 H 5.250977 6.309965 6.565229 5.828894 4.666070 46 H 6.391764 7.365679 7.231954 6.067375 4.845272 47 H 6.770586 7.910621 8.043806 7.063396 5.760805 48 H 7.795497 8.883905 8.868149 7.746137 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390676 0.000000 28 C 2.398956 1.382768 0.000000 29 C 2.815017 2.423804 1.382611 0.000000 30 C 2.436436 2.783109 2.378410 1.387518 0.000000 31 C 1.389479 2.373349 2.712971 2.384861 1.379956 32 H 5.219336 5.217048 5.837373 6.421485 6.416671 33 H 3.299506 4.156848 4.572726 4.310292 3.475496 34 H 3.183458 3.589364 4.971592 5.853325 5.616073 35 H 2.703207 3.936457 4.873820 4.939444 4.025406 36 H 7.237534 8.269602 9.538272 9.933392 9.099046 37 H 8.289411 9.135527 10.493363 11.097805 10.419826 38 H 10.022256 10.652030 12.034720 12.820148 12.310078 39 H 8.176454 8.267134 9.568835 10.673399 10.610587 40 H 5.921307 6.188667 7.536090 8.523477 8.337836 41 H 2.139517 1.078140 2.143346 3.396532 3.861146 42 H 3.894347 3.393715 2.137987 1.079635 2.159454 43 H 3.399035 3.862463 3.373378 2.160335 1.079989 44 H 2.875985 4.168968 5.145540 5.204525 4.236044 45 H 3.446109 4.434914 5.672176 6.126138 5.453350 46 H 3.356446 3.618763 4.725598 5.487767 5.321978 47 H 3.999998 4.623110 5.535706 5.919310 5.450420 48 H 2.665013 3.048619 3.806947 4.220648 3.952016 31 32 33 34 35 31 C 0.000000 32 H 5.841792 0.000000 33 H 2.878355 4.148065 0.000000 34 H 4.418743 5.253166 5.157827 0.000000 35 H 2.790376 7.032487 4.430947 3.528497 0.000000 36 H 7.750676 9.266484 8.090594 5.310302 5.194004 37 H 9.043654 9.167000 9.001891 5.702538 6.803393 38 H 10.955802 10.101856 10.795500 7.067894 8.924586 39 H 9.443472 8.330806 9.800920 5.026669 8.055900 40 H 7.130612 7.187635 7.785144 2.795430 5.600164 41 H 3.357024 5.088571 4.842157 3.146021 4.416529 42 H 3.376706 7.119892 5.082459 6.901680 5.938002 43 H 2.127789 7.110121 3.742319 6.533514 4.513843 44 H 2.948565 5.147006 2.581174 3.520638 2.464620 45 H 4.132120 4.646180 3.732489 2.361691 3.245263 46 H 4.347468 7.416593 6.336822 2.607449 3.053032 47 H 4.501490 8.586470 6.693921 3.903127 2.518102 48 H 3.199109 7.636203 5.733050 3.698598 2.478184 36 37 38 39 40 36 H 0.000000 37 H 2.297337 0.000000 38 H 4.700346 2.456136 0.000000 39 H 6.281139 4.940359 4.283841 0.000000 40 H 4.740875 4.280257 4.940612 2.472517 0.000000 41 H 8.198300 8.838712 10.154510 7.450358 5.522978 42 H 10.988241 12.176572 13.891956 11.658164 9.545324 43 H 9.585741 11.034190 13.026296 11.553390 9.242632 44 H 5.546076 6.652547 8.645343 8.045928 5.849961 45 H 4.817865 5.401697 7.141653 6.379380 4.346415 46 H 5.810572 6.836084 8.392547 6.285558 3.953860 47 H 5.427394 6.972997 8.846550 7.466208 5.083269 48 H 6.717057 8.086119 9.876478 7.999752 5.623563 41 42 43 44 45 41 H 0.000000 42 H 4.275475 0.000000 43 H 4.940529 2.521879 0.000000 44 H 4.625740 6.213741 4.689096 0.000000 45 H 4.473049 7.183130 6.118038 1.769831 0.000000 46 H 3.387766 6.440980 6.184018 4.647707 4.310875 47 H 4.740114 6.824495 6.074795 4.784455 4.893287 48 H 3.333026 5.111323 4.706403 4.428168 4.766227 46 47 48 46 H 0.000000 47 H 1.771217 0.000000 48 H 1.766842 1.768456 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395220 0.0704321 0.0655752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3121786142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2723759790 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000129 0.000036 -0.000044 Rot= 1.000000 -0.000001 0.000003 -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. SCF Done: E(RPW6B95D3) = -1797.53872179 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002672 0.000001116 -0.000002448 2 9 -0.000004803 0.000001519 -0.000002306 3 9 0.000004215 0.000002014 0.000001236 4 8 0.000000489 0.000000936 0.000000687 5 7 0.000004396 -0.000000432 -0.000002219 6 7 -0.000000676 -0.000003214 0.000001387 7 7 0.000011476 0.000000962 -0.000000388 8 7 0.000009362 -0.000007759 0.000005859 9 7 -0.000006267 0.000002085 -0.000004925 10 6 -0.000003212 0.000009324 0.000002984 11 6 -0.000002619 0.000005094 0.000001576 12 6 -0.000011598 -0.000008319 0.000006113 13 6 -0.000002149 0.000002939 -0.000000540 14 6 0.000002356 -0.000000913 -0.000001926 15 6 0.000009503 0.000004829 0.000000812 16 6 -0.000008616 0.000002681 -0.000015400 17 6 0.000001249 -0.000003668 0.000001898 18 6 0.000001699 0.000001653 0.000004383 19 6 0.000009113 -0.000003448 0.000015700 20 6 -0.000006852 -0.000001494 -0.000004318 21 6 -0.000003125 0.000004576 -0.000006033 22 6 -0.000000828 -0.000004255 0.000003846 23 6 0.000000839 -0.000000399 -0.000012127 24 6 0.000002537 -0.000001189 -0.000000099 25 6 0.000001692 -0.000000466 -0.000001330 26 6 0.000012590 0.000002755 -0.000001158 27 6 -0.000001549 0.000001147 0.000001987 28 6 -0.000001439 -0.000003409 0.000004261 29 6 0.000000906 0.000004110 -0.000001146 30 6 -0.000000195 0.000001603 -0.000000526 31 6 0.000006297 -0.000001896 -0.000001533 32 1 -0.000008082 -0.000000484 0.000000636 33 1 -0.000002967 0.000001036 -0.000000291 34 1 0.000000404 -0.000000062 0.000002615 35 1 -0.000005258 -0.000001439 -0.000001037 36 1 -0.000001361 -0.000003475 -0.000002054 37 1 -0.000003389 -0.000000471 0.000000180 38 1 -0.000002876 -0.000000680 0.000003243 39 1 -0.000002022 0.000001207 0.000002943 40 1 -0.000000552 0.000002237 0.000001558 41 1 -0.000001133 0.000002741 0.000000729 42 1 0.000001713 -0.000000077 0.000001541 43 1 0.000000003 -0.000000393 -0.000000101 44 1 0.000004070 -0.000003571 0.000002003 45 1 -0.000001402 0.000000510 -0.000004090 46 1 0.000000893 -0.000001685 -0.000002538 47 1 -0.000002838 -0.000002767 0.000000077 48 1 0.000002677 -0.000001109 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015700 RMS 0.000004252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013861 RMS 0.000002633 Search for a local minimum. Step number 284 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 DE= 4.58D-09 DEPred=-4.51D-11 R=-1.02D+02 Trust test=-1.02D+02 RLast= 6.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00078 0.00197 0.00236 0.00280 0.00498 Eigenvalues --- 0.00580 0.00721 0.00829 0.01278 0.01362 Eigenvalues --- 0.01512 0.01562 0.01612 0.01760 0.01830 Eigenvalues --- 0.01894 0.02017 0.02068 0.02096 0.02122 Eigenvalues --- 0.02158 0.02176 0.02216 0.02261 0.02298 Eigenvalues --- 0.02330 0.02370 0.02435 0.02490 0.02820 Eigenvalues --- 0.03008 0.03604 0.03708 0.04111 0.04293 Eigenvalues --- 0.04533 0.04573 0.04948 0.05067 0.05358 Eigenvalues --- 0.05472 0.05539 0.05657 0.06198 0.06888 Eigenvalues --- 0.07802 0.08116 0.08638 0.08774 0.10271 Eigenvalues --- 0.11252 0.12257 0.12601 0.12868 0.13179 Eigenvalues --- 0.13689 0.13774 0.14315 0.14636 0.14790 Eigenvalues --- 0.14988 0.15312 0.15660 0.15912 0.16192 Eigenvalues --- 0.16805 0.17420 0.17429 0.18051 0.19086 Eigenvalues --- 0.19478 0.20089 0.20328 0.21115 0.21725 Eigenvalues --- 0.22013 0.22202 0.22373 0.22836 0.23372 Eigenvalues --- 0.23783 0.24185 0.24671 0.25493 0.26289 Eigenvalues --- 0.27321 0.27613 0.29049 0.29354 0.30620 Eigenvalues --- 0.31577 0.32773 0.33265 0.34537 0.35649 Eigenvalues --- 0.35775 0.36196 0.36769 0.37295 0.39079 Eigenvalues --- 0.39652 0.40844 0.41239 0.42448 0.42633 Eigenvalues --- 0.43168 0.43384 0.44091 0.44737 0.45207 Eigenvalues --- 0.45562 0.46229 0.46757 0.47345 0.47909 Eigenvalues --- 0.48322 0.48792 0.49042 0.49321 0.50355 Eigenvalues --- 0.50946 0.51653 0.52645 0.53178 0.53999 Eigenvalues --- 0.55112 0.56482 0.56824 0.58467 0.58934 Eigenvalues --- 0.60701 0.62553 0.62763 0.63517 0.66418 Eigenvalues --- 0.69712 0.73532 1.31500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 284 283 282 281 280 279 278 277 276 275 RFO step: Lambda=-6.05732273D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.02992 1.02992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022164 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 3.27788 0.00000 0.00001 0.00000 0.00001 3.27788 R2 3.23833 0.00001 0.00001 -0.00000 0.00001 3.23835 R3 2.56659 0.00000 0.00001 -0.00000 0.00001 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53122 R5 2.64682 0.00000 0.00001 0.00000 0.00001 2.64683 R6 1.83136 0.00000 0.00001 -0.00000 0.00000 1.83137 R7 2.54717 -0.00000 -0.00000 0.00000 -0.00000 2.54717 R8 2.54391 0.00001 0.00001 -0.00000 0.00001 2.54392 R9 2.71734 0.00001 0.00004 -0.00000 0.00003 2.71738 R10 2.49112 0.00000 0.00000 -0.00000 0.00000 2.49112 R11 2.56334 -0.00001 -0.00002 0.00000 -0.00002 2.56333 R12 2.48330 0.00001 0.00002 -0.00000 0.00002 2.48332 R13 2.45684 0.00001 0.00003 -0.00000 0.00002 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18951 -0.00001 -0.00001 0.00000 -0.00001 2.18950 R16 2.03512 -0.00001 -0.00002 0.00000 -0.00002 2.03510 R17 2.03633 0.00000 0.00001 -0.00000 0.00001 2.03633 R18 2.92368 -0.00000 -0.00002 0.00000 -0.00002 2.92366 R19 2.05486 -0.00001 -0.00002 0.00000 -0.00002 2.05484 R20 2.05565 -0.00000 -0.00001 -0.00000 -0.00001 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95114 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86662 R23 2.88938 -0.00000 -0.00000 0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 -0.00000 0.00000 -0.00000 2.83258 R25 2.06073 0.00000 0.00001 -0.00000 0.00001 2.06074 R26 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R27 2.05751 0.00001 0.00002 -0.00000 0.00002 2.05753 R28 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 -0.00000 0.00000 -0.00000 2.58322 R30 2.03334 0.00000 -0.00000 0.00000 0.00000 2.03334 R31 2.77041 -0.00000 -0.00001 -0.00000 -0.00001 2.77040 R32 2.69876 0.00001 0.00003 -0.00000 0.00003 2.69879 R33 2.64110 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64013 0.00000 0.00001 -0.00000 0.00001 2.64014 R35 2.61004 0.00001 0.00002 -0.00000 0.00001 2.61006 R36 2.04337 0.00000 0.00001 0.00000 0.00001 2.04337 R37 2.64152 0.00001 0.00001 -0.00000 0.00001 2.64153 R38 2.04156 0.00000 0.00001 -0.00000 0.00001 2.04157 R39 2.63946 -0.00000 -0.00000 0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00001 -0.00000 0.00001 2.61238 R41 2.04166 -0.00000 -0.00001 0.00000 -0.00001 2.04165 R42 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R43 2.62800 -0.00001 -0.00002 0.00000 -0.00001 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62574 R45 2.61305 -0.00000 -0.00001 0.00000 -0.00001 2.61305 R46 2.03739 -0.00000 -0.00001 0.00000 -0.00001 2.03738 R47 2.61276 0.00000 0.00001 0.00000 0.00001 2.61276 R48 2.62203 -0.00000 -0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 -0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 -0.00000 0.00000 2.04088 A1 1.56067 0.00000 0.00001 -0.00000 0.00000 1.56068 A2 1.86474 0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A4 2.11970 -0.00001 -0.00003 0.00000 -0.00003 2.11967 A5 2.24488 0.00001 0.00004 -0.00000 0.00004 2.24492 A6 1.78092 0.00000 -0.00000 0.00000 -0.00000 1.78092 A7 1.78369 -0.00000 -0.00000 0.00000 -0.00000 1.78368 A8 1.95956 0.00000 0.00001 -0.00000 0.00001 1.95956 A9 2.01600 0.00000 0.00001 -0.00000 0.00001 2.01601 A10 2.11952 -0.00000 -0.00001 0.00000 -0.00001 2.11951 A11 2.14763 -0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 -0.00000 -0.00000 0.00000 -0.00000 1.92816 A13 2.13674 0.00000 -0.00000 0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00001 -0.00000 0.00000 2.21824 A15 1.97410 -0.00001 -0.00005 0.00000 -0.00005 1.97405 A16 1.88669 0.00000 0.00003 -0.00000 0.00003 1.88671 A17 1.87853 0.00000 -0.00002 -0.00000 -0.00002 1.87851 A18 1.92566 0.00000 0.00004 -0.00000 0.00004 1.92570 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92041 -0.00000 -0.00003 0.00000 -0.00003 1.92038 A22 1.92721 -0.00000 -0.00002 0.00000 -0.00002 1.92719 A23 1.86252 0.00000 -0.00001 -0.00000 -0.00001 1.86251 A24 1.90324 0.00000 0.00004 -0.00000 0.00004 1.90328 A25 1.93790 -0.00000 0.00001 0.00000 0.00001 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 -0.00000 -0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 -0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87945 0.00000 0.00005 -0.00000 0.00004 1.87949 A30 1.91688 -0.00000 -0.00003 0.00000 -0.00003 1.91685 A31 1.91404 -0.00000 -0.00001 -0.00000 -0.00001 1.91403 A32 1.89514 0.00000 -0.00000 0.00000 -0.00000 1.89514 A33 1.91370 0.00000 0.00003 -0.00000 0.00003 1.91373 A34 1.93114 -0.00000 -0.00002 0.00000 -0.00002 1.93112 A35 1.92707 0.00000 0.00001 0.00000 0.00001 1.92708 A36 1.90100 -0.00000 -0.00001 0.00000 -0.00001 1.90100 A37 1.89442 -0.00000 -0.00001 0.00000 -0.00001 1.89441 A38 1.89587 0.00000 -0.00000 -0.00000 -0.00000 1.89587 A39 1.98505 -0.00000 -0.00001 0.00000 -0.00001 1.98504 A40 2.14215 0.00000 0.00001 -0.00000 0.00001 2.14216 A41 2.15597 -0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 -0.00000 -0.00000 -0.00000 -0.00000 2.11098 A44 2.24269 -0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 -0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 -0.00000 -0.00000 0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 -0.00000 0.00000 0.00000 2.11673 A49 2.09138 0.00000 0.00001 -0.00000 0.00001 2.09139 A50 2.07507 -0.00000 -0.00001 -0.00000 -0.00001 2.07506 A51 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09495 0.00000 0.00001 0.00000 0.00001 2.09496 A53 2.07947 -0.00000 -0.00001 -0.00000 -0.00001 2.07946 A54 2.09217 -0.00000 -0.00000 0.00000 -0.00000 2.09217 A55 2.10306 -0.00000 -0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09472 -0.00000 -0.00002 0.00000 -0.00002 2.09470 A58 2.09836 0.00000 0.00002 -0.00000 0.00002 2.09839 A59 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A60 2.09331 0.00000 -0.00000 0.00000 -0.00000 2.09331 A61 2.08816 -0.00000 -0.00001 0.00000 -0.00001 2.08816 A62 2.10171 0.00000 0.00001 -0.00000 0.00001 2.10172 A63 2.10709 0.00000 0.00001 -0.00000 0.00001 2.10710 A64 2.07835 -0.00000 -0.00002 0.00000 -0.00002 2.07833 A65 2.09772 0.00000 0.00001 0.00000 0.00001 2.09773 A66 2.10061 -0.00000 -0.00000 0.00000 -0.00000 2.10060 A67 2.13658 0.00001 0.00000 -0.00000 0.00000 2.13658 A68 2.04600 -0.00000 -0.00000 0.00000 -0.00000 2.04600 A69 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A70 2.08741 -0.00000 -0.00001 0.00000 -0.00001 2.08740 A71 2.10554 0.00000 0.00001 -0.00000 0.00001 2.10555 A72 2.07185 -0.00000 -0.00000 0.00000 -0.00000 2.07184 A73 2.07433 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Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001073 0.000006 NO RMS Displacement 0.000222 0.000004 NO Predicted change in Energy=-4.602786D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905000 8.064248 6.675675 2 9 0 -1.752087 11.004203 3.035854 3 9 0 2.296304 9.258781 -0.100040 4 8 0 1.182300 8.323111 4.443765 5 7 0 1.088874 11.261549 5.002161 6 7 0 2.345382 11.047028 5.440358 7 7 0 2.230190 12.965967 4.247765 8 7 0 -0.469174 7.321273 6.504812 9 7 0 3.560773 4.031866 12.060180 10 6 0 2.985826 12.095760 4.963114 11 6 0 1.043378 12.403341 4.290507 12 6 0 0.041207 10.303148 5.229384 13 6 0 0.060701 9.131447 4.219258 14 6 0 -1.251238 8.299387 4.378404 15 6 0 -1.236361 7.070979 3.468122 16 6 0 -1.416646 7.872527 5.805724 17 6 0 -2.172768 7.350920 8.051040 18 6 0 -0.872587 7.022497 7.785897 19 6 0 2.813049 4.542577 11.337328 20 6 0 0.073905 6.393684 8.712180 21 6 0 -0.174362 6.353314 10.086973 22 6 0 0.717538 5.746429 10.949451 23 6 0 1.888253 5.170114 10.448214 24 6 0 2.150200 5.213598 9.076945 25 6 0 1.249506 5.820112 8.221398 26 6 0 0.169078 9.642185 2.794993 27 6 0 1.207088 9.216999 1.972977 28 6 0 1.289280 9.684014 0.674063 29 6 0 0.369469 10.570369 0.144967 30 6 0 -0.666701 11.007042 0.957908 31 6 0 -0.744671 10.537905 2.253327 32 1 0 4.037243 12.242219 5.144346 33 1 0 0.133773 12.770097 3.844087 34 1 0 1.064425 7.914952 5.314800 35 1 0 -2.087817 8.945207 4.109636 36 1 0 -2.732583 7.191842 8.956065 37 1 0 -1.064062 6.817162 10.490091 38 1 0 0.522151 5.721133 12.011688 39 1 0 3.056759 4.769703 8.691769 40 1 0 1.444451 5.849710 7.159628 41 1 0 1.945712 8.532843 2.358648 42 1 0 0.472452 10.911528 -0.874156 43 1 0 -1.409214 11.707132 0.604459 44 1 0 -0.910993 10.826170 5.183063 45 1 0 0.174136 9.901057 6.231359 46 1 0 -0.369849 6.455000 3.699077 47 1 0 -2.138617 6.477998 3.608782 48 1 0 -1.178033 7.372884 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818801 0.000000 3 F 8.625009 5.410157 0.000000 4 O 4.664168 4.216764 4.771021 0.000000 5 N 5.382789 3.464629 5.612613 2.992483 0.000000 6 N 6.163562 4.751076 5.822048 3.125009 1.347904 7 N 7.502785 4.601715 5.714106 4.763675 2.185579 8 N 2.552343 5.219532 7.417943 2.824706 4.495693 9 N 9.330554 12.580876 13.296258 9.059895 10.401646 10 C 7.340830 5.230072 5.844606 4.213705 2.072645 11 C 6.332965 3.368436 5.543914 4.085470 1.346184 12 C 3.972980 2.918725 5.880384 2.416575 1.437975 13 C 3.996034 2.862492 4.865230 1.400641 2.491468 14 C 2.840365 3.060935 5.793268 2.434532 3.826174 15 C 3.749578 3.990374 5.477041 2.893032 5.031986 16 C 1.734581 4.194294 7.112366 2.968582 4.290551 17 C 1.713660 6.218966 9.489607 5.021361 5.935234 18 C 2.539398 6.260225 8.788108 4.133280 5.437470 19 C 8.174917 11.467674 12.382366 8.029507 9.394238 20 C 3.976432 7.537361 9.529063 4.813584 6.204072 21 C 4.692615 8.592919 10.877553 6.129146 7.179265 22 C 6.063022 9.816734 11.701297 7.012791 8.119403 23 C 6.751543 10.110972 11.320307 6.818590 8.209999 24 C 6.280713 9.233295 10.030050 5.663238 7.369396 25 C 4.968434 7.923019 9.064577 4.532111 6.324439 26 C 5.196108 2.367273 3.612935 2.342013 2.887898 27 C 6.352439 3.616701 2.342122 2.627631 3.656517 28 C 7.498998 4.070733 1.339461 4.009259 4.610988 29 C 7.723532 3.611985 2.343712 4.918387 4.958590 30 C 6.809029 2.344340 3.599316 4.772158 4.416198 31 C 5.508463 1.358186 4.052409 3.662861 3.382549 32 H 8.245917 6.284486 6.279758 4.899074 3.110435 33 H 6.276707 2.707045 5.706314 4.608113 2.128161 34 H 4.198882 4.761283 5.713484 0.969119 3.361258 35 H 2.833449 2.346314 6.086067 3.345491 4.031552 36 H 2.447652 7.109457 10.562906 6.080044 6.841010 37 H 4.415207 8.577316 11.375607 6.623601 7.382757 38 H 6.760813 10.660609 12.741920 8.029916 8.952701 39 H 7.103608 9.694502 9.900809 5.846866 7.722037 40 H 4.904704 7.334315 8.065370 3.682709 5.836875 41 H 6.510432 4.498883 2.587479 2.230358 3.894634 42 H 8.747236 4.499482 2.580168 5.956851 5.918919 43 H 7.236549 2.554085 4.496844 5.736533 5.077280 44 H 3.719163 2.312930 6.376099 3.345705 2.054689 45 H 3.612806 3.890825 6.708407 2.588784 2.049052 46 H 4.228098 4.800593 5.422439 2.540387 5.189298 47 H 3.536858 4.578666 6.415344 3.889746 5.936377 48 H 4.640889 3.726994 4.690200 3.248676 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262271 0.000000 8 N 4.789159 6.651571 0.000000 9 N 9.721714 11.942464 7.610702 0.000000 10 C 1.318245 1.356455 6.091764 10.757570 0.000000 11 C 2.203850 1.314115 5.746162 11.695585 2.078488 12 C 2.430451 3.584108 3.283106 9.918473 3.457621 13 C 3.221848 4.405796 2.963319 9.986806 4.230465 14 C 4.648974 5.823606 2.467781 10.018826 5.719008 15 C 5.703294 6.883001 3.142087 10.299134 6.731292 16 C 4.935971 6.455214 1.300119 8.868123 6.158527 17 C 6.394573 8.085771 2.300854 7.743566 7.658975 18 C 5.661601 7.580926 1.375931 6.846024 6.970901 19 C 8.792091 11.025204 6.468953 1.158634 9.884889 20 C 6.125197 8.232586 2.455163 5.380106 7.419464 21 C 7.069024 9.143599 3.722329 4.820156 8.319640 22 C 7.816415 9.966064 4.862431 3.501061 9.016395 23 C 7.734708 9.966835 5.073003 2.586768 8.902559 24 C 6.876902 9.133817 4.233118 3.505124 8.061392 25 C 6.021278 8.234971 2.855524 4.824523 7.281139 26 C 3.702410 4.172080 4.422303 11.350021 4.319126 27 C 4.082579 4.502906 5.190488 11.583484 4.515761 28 C 5.068602 4.942456 6.532407 12.913176 5.204877 29 C 5.672090 5.102365 7.190799 13.960973 5.690931 30 C 5.400611 4.801305 6.662737 13.776250 5.528828 31 C 4.468198 4.327016 5.338328 12.531551 4.866874 32 H 2.092486 2.143154 6.809873 10.745496 1.076928 33 H 3.226183 2.143895 6.093659 12.474181 3.137062 34 H 3.386224 5.292478 2.029904 8.173754 4.614610 35 H 5.083475 5.901760 3.315725 10.920560 6.032931 36 H 7.280686 8.951968 3.338923 7.695928 8.525976 37 H 7.417270 9.360905 4.060846 5.622469 8.649432 38 H 8.652844 10.755627 5.819695 3.476953 9.817737 39 H 7.105107 9.360082 4.870883 3.484914 8.220646 40 H 5.547944 7.729001 2.501249 5.639041 6.798063 41 H 3.997224 4.827244 4.948763 10.816050 4.534254 42 H 6.587816 5.791756 8.259889 14.972126 6.464764 43 H 6.157811 5.301283 7.411720 14.657558 6.202038 44 H 3.273981 3.914146 3.771807 10.651479 4.104318 45 H 2.579388 4.189949 2.672809 8.938225 3.785600 46 H 5.611708 7.032350 2.938103 9.551410 6.684050 47 H 6.658600 7.847835 3.447483 10.482973 7.723560 48 H 5.917154 6.798896 4.142325 11.246167 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417019 1.547132 0.000000 14 C 4.702704 2.531727 1.561678 0.000000 15 C 5.857270 3.896298 2.547961 1.528993 0.000000 16 C 5.373628 2.892304 2.506853 1.498937 2.477774 17 C 7.071928 4.645329 4.779249 3.903468 4.685975 18 C 6.696429 4.258339 4.247307 3.658529 4.333343 19 C 10.704253 8.841621 8.905059 8.891494 9.204071 20 C 7.523765 5.235919 5.261356 4.916230 5.447537 21 C 8.466684 6.264489 6.496411 6.126550 6.741815 22 C 9.421369 7.344405 7.562095 7.319312 7.844898 23 C 9.536810 7.549556 7.604735 7.516072 7.880240 24 C 8.707896 6.719755 6.581237 6.570249 6.810107 25 C 7.670287 5.523563 5.328727 5.212402 5.507979 26 C 3.259592 2.525764 1.516948 2.515472 3.006571 27 C 3.943415 3.625353 2.523351 3.559699 3.579288 28 C 4.531431 4.763608 3.792511 4.700379 4.584058 29 C 4.582515 5.102006 4.331937 5.070113 5.086038 30 C 3.997528 4.386583 3.831889 4.401463 4.703008 31 C 3.290451 3.087010 2.547868 3.127863 3.706355 32 H 3.117408 4.442469 5.132794 6.640831 7.573794 33 H 1.077581 2.830805 3.658670 4.710733 5.873548 34 H 4.603831 2.599567 1.920296 2.527237 3.068571 35 H 4.668595 2.762350 2.159359 1.090497 2.156211 36 H 7.948902 5.591269 5.831111 4.937208 5.689535 37 H 8.607064 6.406931 6.778227 6.291641 7.028667 38 H 10.224491 8.199135 8.518518 8.249808 8.826492 39 H 9.038653 7.190319 6.928531 7.044333 7.142355 40 H 7.165389 5.052529 4.618478 4.582888 4.722866 41 H 4.418941 3.873273 2.715412 3.788721 3.673360 42 H 5.406034 6.148927 5.411201 6.114228 6.043612 43 H 4.481836 5.046268 4.675636 5.087273 5.452005 44 H 2.665274 1.087374 2.178347 2.673552 4.141057 45 H 3.283887 1.087797 2.157248 2.833811 4.199324 46 H 6.142455 4.161616 2.760313 2.154087 1.087939 47 H 6.760143 4.691455 3.500068 2.167306 1.088796 48 H 5.807265 4.235993 2.801831 2.164206 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222529 1.366980 0.000000 19 C 7.718648 6.598852 5.687405 0.000000 20 C 3.585555 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022229 2.496051 3.710362 1.397613 22 C 5.960953 4.396481 3.763631 2.447626 2.416317 23 C 6.306989 5.195599 4.259283 1.428137 2.793349 24 C 5.522063 4.930383 3.751821 2.449279 2.415918 25 C 4.142011 3.752913 2.477634 3.712920 1.397100 26 C 3.835455 6.193559 5.732099 10.294080 6.750920 27 C 4.835446 7.200592 6.552169 10.588692 7.394056 28 C 6.077620 8.476372 7.895285 11.935722 8.770104 29 C 6.520179 8.906953 8.515510 12.945050 9.535680 30 C 5.821420 8.120837 7.908250 12.713392 9.053193 31 C 4.491694 6.768295 6.556202 11.450782 7.717604 32 H 7.019725 8.422465 7.637390 9.956715 7.914724 33 H 5.498911 7.237822 7.041700 11.446365 8.022503 34 H 2.529530 4.276045 3.264171 7.120494 3.851957 35 H 2.116088 4.252485 4.323019 9.779630 5.689175 36 H 3.481332 1.075997 2.203986 6.591134 2.927953 37 H 4.814708 2.731867 2.718730 4.574225 2.152968 38 H 6.848461 5.060190 4.636394 2.663075 3.397058 39 H 6.161829 5.866956 4.619031 2.666451 3.396344 40 H 3.756424 4.016531 2.671387 4.586375 2.141196 41 H 4.860433 7.124756 6.299126 9.863629 6.960390 42 H 7.577930 9.966657 9.588025 13.970049 10.605074 43 H 6.461997 8.660898 8.591090 13.577659 9.806503 44 H 3.060622 4.679181 4.609138 9.551283 5.750793 45 H 2.612794 3.914383 3.434869 7.857995 4.297230 46 H 2.746475 4.795078 4.156549 8.493002 5.033078 47 H 2.700464 4.527340 4.398591 9.380579 5.563005 48 H 3.426836 5.714412 5.382091 10.168003 6.486019 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405169 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006722 9.053889 9.029218 7.937264 6.724689 27 C 8.714701 9.636472 9.416523 8.208717 7.112201 28 C 10.091515 11.018850 10.782768 9.556895 8.479009 29 C 10.813084 11.837585 11.731426 10.566279 9.411066 30 C 10.258626 11.376340 11.430810 10.364251 9.128767 31 C 8.899554 10.035879 10.144044 9.126352 7.864616 32 H 8.766207 9.322820 9.097464 8.272109 7.647431 33 H 8.957883 10.007941 10.220197 9.410073 8.289029 34 H 5.171744 6.047488 5.879180 4.757095 3.587607 35 H 6.790270 8.055139 8.380813 7.520629 6.149027 36 H 2.920029 4.238648 5.259849 5.269689 4.275326 37 H 1.081307 2.128751 3.380929 3.860036 3.390232 38 H 2.142268 1.080354 2.148094 3.394238 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304942 9.114516 8.760840 7.496314 6.497342 42 H 11.888736 12.904883 12.773582 11.589033 10.452533 43 H 10.959301 12.127321 12.268064 11.252485 9.987169 44 H 6.678128 7.855388 8.218793 7.485599 6.241783 45 H 5.251065 6.310041 6.565202 5.828762 4.665918 46 H 6.391696 7.365624 7.231930 6.067388 4.845285 47 H 6.770583 7.910640 8.043884 7.063530 5.760939 48 H 7.795468 8.883878 8.868126 7.746125 6.474168 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378410 1.387518 0.000000 31 C 1.389479 2.373342 2.712961 2.384857 1.379956 32 H 5.219419 5.217214 5.837735 6.421951 6.417088 33 H 3.299345 4.156629 4.572544 4.310203 3.475507 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703265 3.936443 4.873785 4.939434 4.025435 36 H 7.237585 8.269570 9.538232 9.933410 9.099129 37 H 8.289508 9.135567 10.493402 11.097891 10.419958 38 H 10.022314 10.652039 12.034727 12.820198 12.310169 39 H 8.176293 8.266915 9.568597 10.673195 10.610428 40 H 5.921105 6.188402 7.535816 8.523244 8.337648 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393713 2.137985 1.079633 2.159457 43 H 3.399036 3.862466 3.373383 2.160341 1.079989 44 H 2.875979 4.168975 5.145561 5.204559 4.236075 45 H 3.446107 4.434946 5.672230 6.126199 5.453393 46 H 3.356480 3.618672 4.725457 5.487672 5.321956 47 H 3.999974 4.622956 5.535485 5.919122 5.450313 48 H 2.664983 3.048427 3.806697 4.220460 3.951929 31 32 33 34 35 31 C 0.000000 32 H 5.842035 0.000000 33 H 2.878344 4.148060 0.000000 34 H 4.418748 5.252803 5.157668 0.000000 35 H 2.790450 7.032586 4.431226 3.528523 0.000000 36 H 7.750783 9.266394 8.091060 5.310270 5.194024 37 H 9.043795 9.166873 9.002312 5.702564 6.803445 38 H 10.955900 10.101526 10.795760 7.067900 8.924629 39 H 9.443334 8.329710 9.800519 5.026520 8.055895 40 H 7.130443 7.186662 7.784757 2.795181 5.600131 41 H 3.357012 5.088623 4.841898 3.145996 4.416487 42 H 3.376704 7.120452 5.082401 6.901673 5.937978 43 H 2.127786 7.110610 3.742445 6.533516 4.513867 44 H 2.948578 5.147012 2.581326 3.520628 2.464789 45 H 4.132133 4.646099 3.732571 2.361633 3.245272 46 H 4.347504 7.416412 6.336806 2.607521 3.053048 47 H 4.501465 8.586352 6.694000 3.903180 2.518046 48 H 3.199103 7.636116 5.733030 3.698604 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297299 0.000000 38 H 4.700330 2.456136 0.000000 39 H 6.281169 4.940366 4.283844 0.000000 40 H 4.740898 4.280256 4.940613 2.472531 0.000000 41 H 8.198210 8.838703 10.154478 7.450105 5.522669 42 H 10.988247 12.176651 13.892000 11.657941 9.545076 43 H 9.585847 11.034340 13.026405 11.553243 9.242458 44 H 5.546358 6.652829 8.645544 8.045799 5.849794 45 H 4.817975 5.401884 7.141784 6.379180 4.346125 46 H 5.810454 6.836006 8.392481 6.285607 3.953919 47 H 5.427320 6.972956 8.846545 7.466389 5.083466 48 H 6.717021 8.086099 9.876451 7.999750 5.623562 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625736 6.213784 4.689129 0.000000 45 H 4.473074 7.183202 6.118080 1.769820 0.000000 46 H 3.387625 6.440852 6.183997 4.647815 4.310880 47 H 4.739933 6.824266 6.074687 4.784561 4.893268 48 H 3.332799 5.111104 4.706333 4.428249 4.766198 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3112585041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2714559322 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000138 -0.000043 0.000052 Rot= 1.000000 0.000001 -0.000003 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000345 -0.000001618 -0.000001831 2 9 0.000000166 -0.000000664 -0.000000783 3 9 0.000002263 0.000001778 0.000001230 4 8 0.000000413 0.000000686 0.000000584 5 7 -0.000000593 0.000000568 0.000000792 6 7 -0.000001421 0.000000549 0.000001435 7 7 -0.000001500 0.000001129 0.000001423 8 7 0.000000418 -0.000000839 -0.000000303 9 7 -0.000001418 0.000000630 0.000000725 10 6 -0.000001507 0.000001289 0.000001673 11 6 -0.000001008 0.000000834 0.000001049 12 6 -0.000000342 -0.000000318 -0.000000230 13 6 0.000000993 0.000000491 0.000000162 14 6 0.000000437 -0.000000976 -0.000001023 15 6 0.000001727 -0.000000547 -0.000000724 16 6 -0.000000497 -0.000000226 -0.000001803 17 6 -0.000000780 -0.000001638 -0.000001390 18 6 -0.000000647 -0.000000828 -0.000000665 19 6 -0.000000790 -0.000000019 0.000000966 20 6 -0.000000586 -0.000000572 0.000000083 21 6 -0.000001770 -0.000000643 -0.000000903 22 6 -0.000001283 -0.000000666 0.000000048 23 6 -0.000000825 -0.000000140 0.000000009 24 6 -0.000000287 0.000000292 0.000000421 25 6 -0.000000022 -0.000000139 0.000000038 26 6 0.000000449 0.000000357 0.000000019 27 6 0.000001271 0.000001020 0.000000594 28 6 0.000001905 0.000001286 0.000000514 29 6 0.000001588 0.000000792 0.000000651 30 6 0.000001437 0.000000015 -0.000000318 31 6 0.000000961 -0.000000036 -0.000000171 32 1 -0.000001615 0.000001744 0.000002459 33 1 -0.000001107 0.000000108 0.000000490 34 1 0.000000440 0.000000158 0.000000312 35 1 0.000000092 -0.000000708 -0.000001077 36 1 -0.000000943 -0.000001863 -0.000001745 37 1 -0.000001657 -0.000001505 -0.000001103 38 1 -0.000001902 -0.000000893 -0.000000255 39 1 0.000000145 0.000000670 0.000000795 40 1 0.000000420 0.000000252 0.000000162 41 1 0.000001535 0.000001128 0.000000855 42 1 0.000001919 0.000001042 0.000000383 43 1 0.000000857 0.000000033 -0.000000371 44 1 -0.000000982 -0.000000582 -0.000000281 45 1 -0.000001143 -0.000000302 0.000000313 46 1 0.000001721 -0.000000086 -0.000000733 47 1 0.000001797 -0.000000901 -0.000001509 48 1 0.000002016 -0.000000143 -0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002459 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000862 RMS 0.000000136 Search for a local minimum. Step number 285 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 DE= -4.54D-09 DEPred=-4.60D-09 R= 9.87D-01 Trust test= 9.87D-01 RLast= 6.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00193 0.00251 0.00339 0.00473 0.00609 Eigenvalues --- 0.00698 0.00779 0.01019 0.01423 0.01444 Eigenvalues --- 0.01586 0.01664 0.01766 0.01844 0.01872 Eigenvalues --- 0.01971 0.02027 0.02054 0.02103 0.02170 Eigenvalues --- 0.02181 0.02196 0.02243 0.02277 0.02322 Eigenvalues --- 0.02364 0.02411 0.02471 0.02652 0.02856 Eigenvalues --- 0.03117 0.03584 0.03841 0.04249 0.04514 Eigenvalues --- 0.04571 0.04613 0.05076 0.05219 0.05431 Eigenvalues --- 0.05518 0.05609 0.05726 0.06319 0.06808 Eigenvalues --- 0.07567 0.08169 0.08802 0.09064 0.11095 Eigenvalues --- 0.11955 0.12445 0.12971 0.13071 0.13614 Eigenvalues --- 0.13944 0.14131 0.14408 0.14721 0.14963 Eigenvalues --- 0.15234 0.15434 0.15700 0.15925 0.16539 Eigenvalues --- 0.17203 0.17623 0.18217 0.18825 0.19475 Eigenvalues --- 0.20137 0.20231 0.20879 0.21559 0.21733 Eigenvalues --- 0.22111 0.22359 0.22600 0.22973 0.23549 Eigenvalues --- 0.24077 0.24411 0.24927 0.25593 0.26721 Eigenvalues --- 0.27521 0.28002 0.29041 0.30055 0.30600 Eigenvalues --- 0.32929 0.33229 0.34249 0.35536 0.35996 Eigenvalues --- 0.36296 0.37039 0.37279 0.37832 0.40057 Eigenvalues --- 0.40859 0.41473 0.41790 0.43095 0.43206 Eigenvalues --- 0.43349 0.43672 0.44479 0.44921 0.45331 Eigenvalues --- 0.45646 0.46979 0.47800 0.48010 0.48246 Eigenvalues --- 0.48428 0.48980 0.49294 0.50063 0.50830 Eigenvalues --- 0.51333 0.51690 0.53540 0.54372 0.54467 Eigenvalues --- 0.55528 0.56772 0.58343 0.58791 0.59597 Eigenvalues --- 0.60857 0.62630 0.62880 0.63655 0.66826 Eigenvalues --- 0.69736 0.73542 1.32017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 285 284 283 282 281 280 279 278 277 276 RFO step: Lambda=-1.35030894D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95416 0.04584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 -0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 0.00000 -0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 -0.00000 0.00000 -0.00000 2.56660 R4 2.53122 -0.00000 -0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 -0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 -0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 -0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 -0.00000 0.00000 0.00000 2.71738 R10 2.49112 0.00000 -0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 -0.00000 0.00000 2.56333 R12 2.48332 -0.00000 -0.00000 0.00000 -0.00000 2.48332 R13 2.45687 0.00000 -0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 -0.00000 0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 -0.00000 0.00000 0.00000 2.03633 R18 2.92366 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 0.00000 0.00000 -0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 -0.00000 0.00000 2.05564 R21 2.95114 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86662 -0.00000 -0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 -0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 0.00000 -0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 -0.00000 0.00000 -0.00000 -0.00627 D118 3.12994 -0.00000 -0.00000 0.00000 -0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 -0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 -0.00000 0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 0.00000 -0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.264457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904994 8.064262 6.675680 2 9 0 -1.752091 11.004194 3.035849 3 9 0 2.296322 9.258796 -0.100029 4 8 0 1.182301 8.323111 4.443769 5 7 0 1.088865 11.261553 5.002159 6 7 0 2.345375 11.047036 5.440350 7 7 0 2.230171 12.965976 4.247760 8 7 0 -0.469175 7.321266 6.504809 9 7 0 3.560767 4.031850 12.060179 10 6 0 2.985813 12.095771 4.963105 11 6 0 1.043361 12.403346 4.290506 12 6 0 0.041202 10.303146 5.229383 13 6 0 0.060702 9.131445 4.219258 14 6 0 -1.251238 8.299382 4.378402 15 6 0 -1.236358 7.070973 3.468122 16 6 0 -1.416646 7.872525 5.805722 17 6 0 -2.172761 7.350934 8.051044 18 6 0 -0.872583 7.022499 7.785897 19 6 0 2.813045 4.542564 11.337327 20 6 0 0.073908 6.393683 8.712179 21 6 0 -0.174349 6.353334 10.086975 22 6 0 0.717550 5.746445 10.949453 23 6 0 1.888251 5.170105 10.448213 24 6 0 2.150187 5.213568 9.076941 25 6 0 1.249496 5.820087 8.221395 26 6 0 0.169080 9.642184 2.794994 27 6 0 1.207096 9.217004 1.972982 28 6 0 1.289292 9.684023 0.674070 29 6 0 0.369479 10.570375 0.144971 30 6 0 -0.666696 11.007042 0.957909 31 6 0 -0.744669 10.537901 2.253326 32 1 0 4.037229 12.242235 5.144334 33 1 0 0.133753 12.770098 3.844090 34 1 0 1.064422 7.914945 5.314800 35 1 0 -2.087818 8.945201 4.109633 36 1 0 -2.732571 7.191865 8.956074 37 1 0 -1.064039 6.817199 10.490094 38 1 0 0.522173 5.721166 12.011692 39 1 0 3.056736 4.769653 8.691763 40 1 0 1.444433 5.849669 7.159623 41 1 0 1.945721 8.532850 2.358655 42 1 0 0.472464 10.911537 -0.874151 43 1 0 -1.409210 11.707129 0.604459 44 1 0 -0.911000 10.826164 5.183060 45 1 0 0.174131 9.901057 6.231359 46 1 0 -0.369845 6.454996 3.699077 47 1 0 -2.138612 6.477990 3.608782 48 1 0 -1.178030 7.372878 2.423916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818792 0.000000 3 F 8.625012 5.410156 0.000000 4 O 4.664162 4.216764 4.771022 0.000000 5 N 5.382774 3.464627 5.612603 2.992487 0.000000 6 N 6.163550 4.751072 5.822028 3.125010 1.347904 7 N 7.502767 4.601709 5.714091 4.763681 2.185579 8 N 2.552343 5.219532 7.417943 2.824704 4.495699 9 N 9.330554 12.580881 13.296257 9.059897 10.401661 10 C 7.340816 5.230065 5.844583 4.213708 2.072644 11 C 6.332946 3.368433 5.543907 4.085476 1.346184 12 C 3.972965 2.918725 5.880379 2.416575 1.437975 13 C 3.996028 2.862492 4.865229 1.400641 2.491468 14 C 2.840365 3.060933 5.793272 2.434532 3.826175 15 C 3.749586 3.990372 5.477052 2.893034 5.031987 16 C 1.734580 4.194290 7.112368 2.968580 4.290549 17 C 1.713660 6.218960 9.489607 5.021355 5.935221 18 C 2.539399 6.260222 8.788106 4.133275 5.437468 19 C 8.174917 11.467679 12.382364 8.029508 9.394252 20 C 3.976433 7.537361 9.529061 4.813580 6.204075 21 C 4.692614 8.592912 10.877544 6.129135 7.179254 22 C 6.063022 9.816729 11.701289 7.012783 8.119396 23 C 6.751544 10.110975 11.320305 6.818589 8.210010 24 C 6.280714 9.233305 10.030055 5.663245 7.369422 25 C 4.968435 7.923028 9.064583 4.532119 6.324464 26 C 5.196104 2.367273 3.612935 2.342014 2.887896 27 C 6.352438 3.616700 2.342122 2.627631 3.656511 28 C 7.498999 4.070732 1.339461 4.009259 4.610979 29 C 7.723531 3.611985 2.343712 4.918388 4.958581 30 C 6.809026 2.344339 3.599315 4.772158 4.416190 31 C 5.508458 1.358186 4.052408 3.662861 3.382544 32 H 8.245905 6.284480 6.279730 4.899076 3.110434 33 H 6.276686 2.707043 5.706314 4.608120 2.128161 34 H 4.198875 4.761284 5.713483 0.969119 3.361269 35 H 2.833448 2.346312 6.086072 3.345492 4.031552 36 H 2.447653 7.109448 10.562905 6.080036 6.840992 37 H 4.415206 8.577302 11.375594 6.623584 7.382731 38 H 6.760814 10.660601 12.741908 8.029904 8.952686 39 H 7.103609 9.694518 9.900820 5.846882 7.722077 40 H 4.904705 7.334330 8.065383 3.682728 5.836914 41 H 6.510431 4.498882 2.587479 2.230359 3.894629 42 H 8.747236 4.499481 2.580169 5.956852 5.918909 43 H 7.236545 2.554084 4.496844 5.736533 5.077272 44 H 3.719144 2.312930 6.376095 3.345704 2.054689 45 H 3.612790 3.890826 6.708403 2.588784 2.049053 46 H 4.228106 4.800591 5.422449 2.540389 5.189302 47 H 3.536872 4.578664 6.415356 3.889747 5.936378 48 H 4.640896 3.726991 4.690213 3.248678 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789167 6.651578 0.000000 9 N 9.721736 11.942487 7.610705 0.000000 10 C 1.318245 1.356455 6.091772 10.757596 0.000000 11 C 2.203851 1.314115 5.746167 11.695602 2.078488 12 C 2.430450 3.584108 3.283109 9.918481 3.457620 13 C 3.221845 4.405796 2.963319 9.986810 4.230462 14 C 4.648974 5.823606 2.467781 10.018829 5.719008 15 C 5.703294 6.883002 3.142083 10.299132 6.731292 16 C 4.935972 6.455213 1.300119 8.868126 6.158527 17 C 6.394564 8.085758 2.300854 7.743566 7.658964 18 C 5.661602 7.580925 1.375931 6.846025 6.970901 19 C 8.792111 11.025224 6.468955 1.158634 9.884912 20 C 6.125204 8.232591 2.455164 5.380106 7.419472 21 C 7.069015 9.143587 3.722328 4.820157 8.319631 22 C 7.816412 9.966059 4.862431 3.501061 9.016392 23 C 7.734725 9.966851 5.073005 2.586768 8.902578 24 C 6.876936 9.133851 4.233121 3.505125 8.061429 25 C 6.021309 8.235001 2.855527 4.824524 7.281172 26 C 3.702401 4.172076 4.422302 11.350024 4.319118 27 C 4.082565 4.502899 5.190488 11.583485 4.515747 28 C 5.068584 4.942442 6.532408 12.913177 5.204857 29 C 5.672073 5.102349 7.190799 13.960975 5.690909 30 C 5.400597 4.801290 6.662737 13.776253 5.528811 31 C 4.468188 4.327007 5.338328 12.531554 4.866863 32 H 2.092486 2.143154 6.809883 10.745527 1.076928 33 H 3.226183 2.143895 6.093662 12.474195 3.137061 34 H 3.386237 5.292491 2.029900 8.173757 4.614623 35 H 5.083475 5.901758 3.315726 10.920564 6.032930 36 H 7.280672 8.951949 3.338923 7.695925 8.525961 37 H 7.417246 9.360877 4.060843 5.622469 8.649407 38 H 8.652832 10.755611 5.819695 3.476952 9.817724 39 H 7.105157 9.360133 4.870887 3.484914 8.220702 40 H 5.547992 7.729046 2.501254 5.639042 6.798112 41 H 3.997211 4.827239 4.948762 10.816050 4.534243 42 H 6.587798 5.791738 8.259890 14.972128 6.464742 43 H 6.157798 5.301267 7.411720 14.657562 6.202021 44 H 3.273982 3.914145 3.771809 10.651487 4.104318 45 H 2.579391 4.189951 2.672815 8.938235 3.785603 46 H 5.611709 7.032354 2.938098 9.551407 6.684052 47 H 6.658600 7.847835 3.447479 10.482969 7.723560 48 H 5.917152 6.798896 4.142322 11.246165 6.789019 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417021 1.547131 0.000000 14 C 4.702705 2.531727 1.561679 0.000000 15 C 5.857272 3.896299 2.547963 1.528993 0.000000 16 C 5.373626 2.892302 2.506852 1.498936 2.477774 17 C 7.071913 4.645317 4.779243 3.903468 4.685980 18 C 6.696425 4.258335 4.247304 3.658529 4.333343 19 C 10.704268 8.841629 8.905062 8.891497 9.204069 20 C 7.523768 5.235919 5.261355 4.916231 5.447537 21 C 8.466671 6.264478 6.496403 6.126549 6.741816 22 C 9.421361 7.344398 7.562089 7.319312 7.844899 23 C 9.536821 7.549562 7.604737 7.516074 7.880237 24 C 8.707924 6.719772 6.581246 6.570252 6.810102 25 C 7.670312 5.523580 5.328736 5.212406 5.507975 26 C 3.259592 2.525762 1.516947 2.515473 3.006573 27 C 3.943413 3.625349 2.523350 3.559702 3.579296 28 C 4.531425 4.763603 3.792511 4.700383 4.584067 29 C 4.582506 5.102001 4.331937 5.070116 5.086046 30 C 3.997520 4.386580 3.831889 4.401464 4.703012 31 C 3.290446 3.087008 2.547868 3.127864 3.706357 32 H 3.117407 4.442469 5.132792 6.640831 7.573794 33 H 1.077581 2.830805 3.658673 4.710732 5.873550 34 H 4.603843 2.599573 1.920297 2.527235 3.068566 35 H 4.668594 2.762351 2.159361 1.090497 2.156212 36 H 7.948881 5.591254 5.831103 4.937208 5.689542 37 H 8.607036 6.406909 6.778213 6.291637 7.028669 38 H 10.224475 8.199122 8.518509 8.249807 8.826494 39 H 9.038695 7.190346 6.928546 7.044339 7.142349 40 H 7.165429 5.052558 4.618496 4.582895 4.722859 41 H 4.418942 3.873269 2.715411 3.788724 3.673367 42 H 5.406025 6.148923 5.411201 6.114231 6.043620 43 H 4.481827 5.046265 4.675635 5.087273 5.452008 44 H 2.665273 1.087374 2.178346 2.673550 4.141055 45 H 3.283888 1.087797 2.157248 2.833813 4.199326 46 H 6.142460 4.161617 2.760315 2.154088 1.087939 47 H 6.760144 4.691456 3.500069 2.167306 1.088796 48 H 5.807267 4.235994 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585557 2.530009 1.466033 4.221482 0.000000 21 C 4.709604 3.022229 2.496051 3.710363 1.397613 22 C 5.960954 4.396482 3.763632 2.447626 2.416316 23 C 6.306991 5.195599 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449279 2.415918 25 C 4.142015 3.752912 2.477635 3.712921 1.397101 26 C 3.835454 6.193554 5.732096 10.294082 6.750919 27 C 4.835447 7.200590 6.552167 10.588692 7.394054 28 C 6.077622 8.476371 7.895284 11.935723 8.770103 29 C 6.520180 8.906951 8.515509 12.945051 9.535679 30 C 5.821419 8.120833 7.908249 12.713394 9.053192 31 C 4.491693 6.768290 6.556200 11.450785 7.717603 32 H 7.019726 8.422456 7.637392 9.956742 7.914733 33 H 5.498906 7.237805 7.041694 11.446376 8.022503 34 H 2.529526 4.276037 3.264164 7.120496 3.851953 35 H 2.116087 4.252485 4.323019 9.779633 5.689177 36 H 3.481332 1.075997 2.203986 6.591131 2.927952 37 H 4.814705 2.731868 2.718729 4.574226 2.152968 38 H 6.848462 5.060192 4.636395 2.663075 3.397059 39 H 6.161833 5.866955 4.619032 2.666451 3.396344 40 H 3.756429 4.016530 2.671388 4.586375 2.141196 41 H 4.860433 7.124753 6.299123 9.863629 6.960387 42 H 7.577931 9.966655 9.588024 13.970051 10.605073 43 H 6.461996 8.660894 8.591088 13.577661 9.806502 44 H 3.060616 4.679167 4.609133 9.551290 5.750792 45 H 2.612792 3.914369 3.434865 7.858004 4.297230 46 H 2.746476 4.795084 4.156549 8.492999 5.033078 47 H 2.700465 4.527350 4.398592 9.380575 5.563005 48 H 3.426835 5.714416 5.382091 10.168001 6.486018 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006714 9.053883 9.029219 7.937272 6.724697 27 C 8.714693 9.636465 9.416522 8.208724 7.112208 28 C 10.091507 11.018843 10.782768 9.556901 8.479016 29 C 10.813077 11.837579 11.731426 10.566286 9.411073 30 C 10.258619 11.376334 11.430812 10.364259 9.128775 31 C 8.899546 10.035874 10.144046 9.126360 7.864624 32 H 8.766199 9.322819 9.097486 8.272151 7.647467 33 H 8.957869 10.007932 10.220205 9.410095 8.289050 34 H 5.171734 6.047480 5.879180 4.757103 3.587614 35 H 6.790269 8.055139 8.380815 7.520633 6.149031 36 H 2.920029 4.238648 5.259847 5.269686 4.275323 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860288 3.387271 2.139819 1.079924 41 H 8.304933 9.114508 8.760839 7.496320 6.497348 42 H 11.888728 12.904877 12.773582 11.589040 10.452540 43 H 10.959294 12.127315 12.268065 11.252494 9.987177 44 H 6.678117 7.855381 8.218798 7.485614 6.241797 45 H 5.251053 6.310033 6.565209 5.828782 4.665938 46 H 6.391697 7.365624 7.231927 6.067382 4.845279 47 H 6.770588 7.910643 8.043880 7.063521 5.760930 48 H 7.795468 8.883878 8.868124 7.746121 6.474165 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219410 5.217198 5.837711 6.421927 6.417069 33 H 3.299349 4.156632 4.572544 4.310201 3.475504 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936447 4.873790 4.939438 4.025437 36 H 7.237579 8.269567 9.538230 9.933407 9.099124 37 H 8.289493 9.135553 10.493388 11.097877 10.419944 38 H 10.022305 10.652028 12.034716 12.820188 12.310160 39 H 8.176307 8.266929 9.568610 10.673208 10.610442 40 H 5.921121 6.188417 7.535830 8.523258 8.337662 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862465 3.373383 2.160341 1.079989 44 H 2.875977 4.168972 5.145558 5.204556 4.236072 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356482 3.618678 4.725465 5.487678 5.321959 47 H 3.999977 4.622964 5.535495 5.919131 5.450319 48 H 2.664986 3.048436 3.806708 4.220469 3.951934 31 32 33 34 35 31 C 0.000000 32 H 5.842023 0.000000 33 H 2.878343 4.148060 0.000000 34 H 4.418748 5.252817 5.157679 0.000000 35 H 2.790452 7.032585 4.431223 3.528523 0.000000 36 H 7.750777 9.266379 8.091037 5.310261 5.194024 37 H 9.043781 9.166848 9.002283 5.702549 6.803441 38 H 10.955891 10.101513 10.795742 7.067890 8.924629 39 H 9.443349 8.329772 9.800556 5.026535 8.055902 40 H 7.130458 7.186715 7.784791 2.795199 5.600138 41 H 3.357011 5.088610 4.841902 3.145996 4.416491 42 H 3.376704 7.120426 5.082399 6.901673 5.937982 43 H 2.127786 7.110591 3.742439 6.533516 4.513868 44 H 2.948577 5.147012 2.581323 3.520631 2.464786 45 H 4.132132 4.646102 3.732570 2.361639 3.245273 46 H 4.347506 7.416415 6.336810 2.607515 3.053049 47 H 4.501468 8.586353 6.694000 3.903174 2.518047 48 H 3.199105 7.636114 5.733032 3.698600 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297301 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281166 4.940367 4.283844 0.000000 40 H 4.740895 4.280255 4.940613 2.472531 0.000000 41 H 8.198207 8.838689 10.154466 7.450118 5.522684 42 H 10.988245 12.176638 13.891990 11.657955 9.545090 43 H 9.585842 11.034326 13.026395 11.553257 9.242472 44 H 5.546340 6.652807 8.645531 8.045822 5.849817 45 H 4.817957 5.401859 7.141770 6.379209 4.346157 46 H 5.810462 6.836008 8.392483 6.285599 3.953909 47 H 5.427333 6.972965 8.846551 7.466375 5.083451 48 H 6.717028 8.086100 9.876452 7.999746 5.623557 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625733 6.213781 4.689126 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387633 6.440858 6.183999 4.647813 4.310882 47 H 4.739941 6.824276 6.074691 4.784559 4.893269 48 H 3.332808 5.111113 4.706336 4.428247 4.766199 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395155 0.0704340 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3116200340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2718174484 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000012 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000418 -0.000001647 -0.000001615 2 9 0.000000010 -0.000000540 -0.000000637 3 9 0.000002387 0.000001734 0.000001097 4 8 0.000000581 0.000000552 0.000000415 5 7 -0.000000857 0.000000371 0.000000814 6 7 -0.000001191 0.000000913 0.000001327 7 7 -0.000001313 0.000001137 0.000001554 8 7 0.000000093 -0.000000590 -0.000000512 9 7 -0.000001201 0.000000474 0.000000917 10 6 -0.000001394 0.000001213 0.000001904 11 6 -0.000001238 0.000000484 0.000000959 12 6 -0.000000702 -0.000000131 0.000000143 13 6 0.000000356 0.000000016 -0.000000040 14 6 0.000000651 -0.000000572 -0.000000874 15 6 0.000001671 -0.000000390 -0.000000980 16 6 0.000000105 -0.000000793 -0.000001053 17 6 -0.000000717 -0.000001554 -0.000001384 18 6 -0.000000540 -0.000000835 -0.000000798 19 6 -0.000001152 0.000000258 0.000000611 20 6 -0.000000675 -0.000000625 -0.000000432 21 6 -0.000001290 -0.000000930 -0.000000562 22 6 -0.000001427 -0.000000676 -0.000000236 23 6 -0.000000954 -0.000000038 0.000000251 24 6 -0.000000266 0.000000277 0.000000443 25 6 -0.000000115 0.000000017 0.000000020 26 6 0.000000904 0.000000315 0.000000077 27 6 0.000001405 0.000000918 0.000000521 28 6 0.000001851 0.000001103 0.000000695 29 6 0.000001729 0.000000808 0.000000299 30 6 0.000001075 0.000000257 -0.000000180 31 6 0.000000713 -0.000000042 -0.000000215 32 1 -0.000001559 0.000001724 0.000002368 33 1 -0.000001155 0.000000175 0.000000510 34 1 0.000000348 0.000000360 0.000000266 35 1 0.000000426 -0.000000882 -0.000001127 36 1 -0.000001095 -0.000001911 -0.000001769 37 1 -0.000001699 -0.000001405 -0.000000960 38 1 -0.000001969 -0.000000907 -0.000000354 39 1 0.000000089 0.000000762 0.000000787 40 1 0.000000366 0.000000259 0.000000170 41 1 0.000001476 0.000001230 0.000000780 42 1 0.000002037 0.000001010 0.000000424 43 1 0.000000941 -0.000000052 -0.000000383 44 1 -0.000000900 -0.000000528 -0.000000261 45 1 -0.000001013 -0.000000181 0.000000112 46 1 0.000001788 -0.000000050 -0.000000668 47 1 0.000001823 -0.000000848 -0.000001519 48 1 0.000002017 -0.000000235 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000027 Search for a local minimum. Step number 286 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 188 189 190 191 193 194 196 198 199 200 202 203 204 205 206 207 208 209 210 211 213 215 216 217 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 249 250 251 253 254 255 256 257 258 259 261 262 263 264 266 268 269 270 271 273 274 275 276 278 279 280 281 282 284 285 286 DE= -6.18D-11 DEPred=-1.26D-11 R= 4.89D+00 Trust test= 4.89D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00176 0.00214 0.00315 0.00399 0.00533 Eigenvalues --- 0.00678 0.00721 0.01059 0.01378 0.01441 Eigenvalues --- 0.01535 0.01606 0.01715 0.01782 0.01914 Eigenvalues --- 0.01960 0.02012 0.02055 0.02096 0.02154 Eigenvalues --- 0.02179 0.02195 0.02227 0.02286 0.02325 Eigenvalues --- 0.02335 0.02383 0.02516 0.02605 0.02864 Eigenvalues --- 0.03144 0.03496 0.03849 0.03929 0.04426 Eigenvalues --- 0.04567 0.04655 0.04994 0.05216 0.05415 Eigenvalues --- 0.05532 0.05590 0.05738 0.06192 0.06803 Eigenvalues --- 0.07646 0.08263 0.08843 0.09045 0.11021 Eigenvalues --- 0.11436 0.12733 0.12868 0.13054 0.13743 Eigenvalues --- 0.13937 0.13997 0.14283 0.14757 0.15041 Eigenvalues --- 0.15235 0.15493 0.15668 0.16102 0.16431 Eigenvalues --- 0.16767 0.17557 0.18398 0.19199 0.19540 Eigenvalues --- 0.19933 0.20246 0.20696 0.21172 0.21916 Eigenvalues --- 0.21992 0.22392 0.22639 0.23078 0.23329 Eigenvalues --- 0.23911 0.24415 0.24880 0.25559 0.26810 Eigenvalues --- 0.27743 0.27927 0.28678 0.29274 0.30296 Eigenvalues --- 0.30643 0.33156 0.34116 0.34283 0.35372 Eigenvalues --- 0.36200 0.36436 0.37842 0.38035 0.40312 Eigenvalues --- 0.40756 0.41280 0.41617 0.42362 0.42723 Eigenvalues --- 0.43125 0.43967 0.44549 0.45356 0.45503 Eigenvalues --- 0.45796 0.46245 0.47088 0.48147 0.48393 Eigenvalues --- 0.48533 0.49071 0.49451 0.49876 0.50895 Eigenvalues --- 0.51482 0.51961 0.53695 0.54098 0.54300 Eigenvalues --- 0.56525 0.57122 0.57605 0.58677 0.59343 Eigenvalues --- 0.60721 0.62590 0.62996 0.63835 0.67377 Eigenvalues --- 0.69593 0.73592 1.32131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 286 285 284 283 282 281 280 279 278 277 RFO step: Lambda=-1.23107044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75958081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 -0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 -0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 -0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 0.00000 0.00000 2.60013 R15 2.18950 0.00000 0.00000 -0.00000 -0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 -0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 -0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R35 2.61006 -0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 -0.00000 -0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00000 0.00000 0.00000 0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 0.00000 0.00000 1.56068 A2 1.86474 -0.00000 0.00000 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-0.01706 D103 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 0.00000 0.00000 -0.00000 -0.00000 0.03258 D106 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 0.00000 0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 0.00000 0.00000 3.11709 D122 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.901691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904999 8.064259 6.675679 2 9 0 -1.752084 11.004202 3.035852 3 9 0 2.296314 9.258782 -0.100032 4 8 0 1.182297 8.323104 4.443767 5 7 0 1.088871 11.261548 5.002160 6 7 0 2.345381 11.047026 5.440346 7 7 0 2.230179 12.965972 4.247766 8 7 0 -0.469179 7.321267 6.504809 9 7 0 3.560779 4.031870 12.060177 10 6 0 2.985820 12.095762 4.963104 11 6 0 1.043367 12.403344 4.290513 12 6 0 0.041206 10.303143 5.229383 13 6 0 0.060700 9.131442 4.219258 14 6 0 -1.251243 8.299384 4.378402 15 6 0 -1.236368 7.070976 3.468121 16 6 0 -1.416650 7.872525 5.805721 17 6 0 -2.172766 7.350928 8.051042 18 6 0 -0.872587 7.022497 7.785896 19 6 0 2.813053 4.542580 11.337325 20 6 0 0.073905 6.393683 8.712178 21 6 0 -0.174362 6.353314 10.086971 22 6 0 0.717542 5.746430 10.949449 23 6 0 1.888256 5.170115 10.448212 24 6 0 2.150201 5.213597 9.076943 25 6 0 1.249506 5.820110 8.221397 26 6 0 0.169080 9.642182 2.794994 27 6 0 1.207091 9.216996 1.972981 28 6 0 1.289288 9.684015 0.674068 29 6 0 0.369480 10.570373 0.144972 30 6 0 -0.666691 11.007046 0.957911 31 6 0 -0.744665 10.537905 2.253328 32 1 0 4.037238 12.242222 5.144331 33 1 0 0.133759 12.770100 3.844100 34 1 0 1.064418 7.914940 5.314800 35 1 0 -2.087820 8.945207 4.109635 36 1 0 -2.732576 7.191859 8.956072 37 1 0 -1.064063 6.817158 10.490090 38 1 0 0.522156 5.721135 12.011687 39 1 0 3.056759 4.769701 8.691766 40 1 0 1.444451 5.849708 7.159627 41 1 0 1.945713 8.532837 2.358653 42 1 0 0.472465 10.911535 -0.874150 43 1 0 -1.409201 11.707138 0.604462 44 1 0 -0.910995 10.826163 5.183063 45 1 0 0.174135 9.901052 6.231360 46 1 0 -0.369858 6.454996 3.699075 47 1 0 -2.138625 6.477997 3.608781 48 1 0 -1.178040 7.372882 2.423915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818798 0.000000 3 F 8.625010 5.410156 0.000000 4 O 4.664163 4.216765 4.771021 0.000000 5 N 5.382780 3.464624 5.612606 2.992488 0.000000 6 N 6.163557 4.751068 5.822027 3.125009 1.347904 7 N 7.502773 4.601705 5.714103 4.763685 2.185579 8 N 2.552343 5.219532 7.417940 2.824701 4.495696 9 N 9.330556 12.580873 13.296246 9.059887 10.401643 10 C 7.340823 5.230061 5.844589 4.213710 2.072644 11 C 6.332951 3.368430 5.543918 4.085481 1.346184 12 C 3.972971 2.918725 5.880380 2.416575 1.437975 13 C 3.996030 2.862493 4.865228 1.400641 2.491469 14 C 2.840365 3.060935 5.793269 2.434533 3.826176 15 C 3.749582 3.990374 5.477048 2.893034 5.031988 16 C 1.734580 4.194293 7.112365 2.968580 4.290550 17 C 1.713660 6.218964 9.489604 5.021355 5.935226 18 C 2.539399 6.260224 8.788103 4.133273 5.437468 19 C 8.174919 11.467672 12.382355 8.029500 9.394235 20 C 3.976434 7.537360 9.529057 4.813577 6.204071 21 C 4.692615 8.592919 10.877546 6.129139 7.179264 22 C 6.063023 9.816733 11.701289 7.012784 8.119400 23 C 6.751546 10.110970 11.320298 6.818583 8.209997 24 C 6.280716 9.233294 10.030042 5.663231 7.369396 25 C 4.968437 7.923019 9.064570 4.532105 6.324439 26 C 5.196105 2.367273 3.612935 2.342014 2.887896 27 C 6.352437 3.616700 2.342122 2.627631 3.656514 28 C 7.498999 4.070732 1.339461 4.009259 4.610982 29 C 7.723533 3.611985 2.343712 4.918387 4.958581 30 C 6.809030 2.344339 3.599315 4.772158 4.416188 31 C 5.508462 1.358186 4.052408 3.662861 3.382542 32 H 8.245912 6.284475 6.279735 4.899078 3.110434 33 H 6.276690 2.707041 5.706328 4.608124 2.128162 34 H 4.198876 4.761284 5.713483 0.969119 3.361268 35 H 2.833449 2.346314 6.086071 3.345493 4.031551 36 H 2.447653 7.109453 10.562903 6.080036 6.840997 37 H 4.415205 8.577317 11.375602 6.623595 7.382757 38 H 6.760814 10.660608 12.741911 8.029909 8.952698 39 H 7.103611 9.694501 9.900800 5.846860 7.722037 40 H 4.904708 7.334314 8.065364 3.682703 5.836875 41 H 6.510429 4.498882 2.587478 2.230358 3.894633 42 H 8.747238 4.499481 2.580170 5.956852 5.918909 43 H 7.236549 2.554084 4.496844 5.736533 5.077269 44 H 3.719149 2.312930 6.376097 3.345704 2.054689 45 H 3.612796 3.890826 6.708403 2.588783 2.049054 46 H 4.228101 4.800593 5.422444 2.540390 5.189303 47 H 3.536866 4.578667 6.415352 3.889748 5.936379 48 H 4.640893 3.726993 4.690209 3.248679 5.187287 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789165 6.651576 0.000000 9 N 9.721716 11.942464 7.610704 0.000000 10 C 1.318245 1.356455 6.091771 10.757573 0.000000 11 C 2.203850 1.314115 5.746165 11.695581 2.078488 12 C 2.430450 3.584109 3.283106 9.918467 3.457621 13 C 3.221844 4.405799 2.963317 9.986801 4.230464 14 C 4.648974 5.823608 2.467781 10.018827 5.719009 15 C 5.703294 6.883006 3.142085 10.299136 6.731294 16 C 4.935973 6.455214 1.300120 8.868125 6.158529 17 C 6.394570 8.085762 2.300854 7.743568 7.658970 18 C 5.661604 7.580925 1.375931 6.846025 6.970902 19 C 8.792093 11.025205 6.468954 1.158634 9.884893 20 C 6.125201 8.232586 2.455165 5.380106 7.419468 21 C 7.069029 9.143598 3.722330 4.820157 8.319644 22 C 7.816419 9.966064 4.862432 3.501061 9.016398 23 C 7.734712 9.966836 5.073005 2.586767 8.902563 24 C 6.876905 9.133820 4.233119 3.505124 8.061397 25 C 6.021281 8.234974 2.855525 4.824523 7.281144 26 C 3.702399 4.172081 4.422300 11.350015 4.319119 27 C 4.082564 4.502908 5.190485 11.583475 4.515751 28 C 5.068582 4.942452 6.532405 12.913167 5.204860 29 C 5.672069 5.102354 7.190797 13.960964 5.690909 30 C 5.400592 4.801290 6.662736 13.776244 5.528807 31 C 4.468184 4.327006 5.338327 12.531545 4.866860 32 H 2.092486 2.143154 6.809882 10.745502 1.076927 33 H 3.226183 2.143895 6.093660 12.474175 3.137061 34 H 3.386235 5.292493 2.029898 8.173748 4.614623 35 H 5.083474 5.901758 3.315726 10.920562 6.032929 36 H 7.280679 8.951953 3.338923 7.695929 8.525967 37 H 7.417277 9.360905 4.060847 5.622469 8.649438 38 H 8.652849 10.755626 5.819697 3.476952 9.817741 39 H 7.105111 9.360087 4.870884 3.484913 8.220652 40 H 5.547947 7.729005 2.501250 5.639040 6.798067 41 H 3.997213 4.827251 4.948759 10.816040 4.534250 42 H 6.587794 5.791744 8.259888 14.972117 6.464742 43 H 6.157792 5.301265 7.411720 14.657552 6.202016 44 H 3.273982 3.914145 3.771804 10.651473 4.104318 45 H 2.579393 4.189952 2.672811 8.938220 3.785604 46 H 5.611710 7.032358 2.938100 9.551412 6.684055 47 H 6.658600 7.847838 3.447482 10.482978 7.723562 48 H 5.917151 6.798900 4.142323 11.246169 6.789021 11 12 13 14 15 11 C 0.000000 12 C 2.509313 0.000000 13 C 3.417024 1.547131 0.000000 14 C 4.702707 2.531727 1.561680 0.000000 15 C 5.857275 3.896298 2.547963 1.528993 0.000000 16 C 5.373627 2.892302 2.506851 1.498936 2.477773 17 C 7.071916 4.645320 4.779244 3.903468 4.685977 18 C 6.696425 4.258334 4.247303 3.658529 4.333343 19 C 10.704250 8.841616 8.905054 8.891496 9.204074 20 C 7.523763 5.235915 5.261353 4.916232 5.447539 21 C 8.466680 6.264486 6.496408 6.126551 6.741815 22 C 9.421365 7.344400 7.562091 7.319314 7.844900 23 C 9.536808 7.549552 7.604731 7.516074 7.880242 24 C 8.707897 6.719751 6.581233 6.570251 6.810109 25 C 7.670288 5.523560 5.328723 5.212404 5.507982 26 C 3.259597 2.525762 1.516947 2.515472 3.006573 27 C 3.943422 3.625350 2.523350 3.559701 3.579293 28 C 4.531434 4.763604 3.792510 4.700382 4.584064 29 C 4.582512 5.102002 4.331937 5.070115 5.086045 30 C 3.997522 4.386579 3.831889 4.401465 4.703013 31 C 3.290447 3.087007 2.547868 3.127864 3.706358 32 H 3.117407 4.442469 5.132793 6.640832 7.573796 33 H 1.077581 2.830805 3.658676 4.710734 5.873553 34 H 4.603844 2.599571 1.920297 2.527236 3.068569 35 H 4.668594 2.762351 2.159362 1.090498 2.156213 36 H 7.948885 5.591257 5.831105 4.937208 5.689539 37 H 8.607060 6.406929 6.778225 6.291642 7.028667 38 H 10.224486 8.199131 8.518514 8.249809 8.826494 39 H 9.038655 7.190315 6.928527 7.044335 7.142358 40 H 7.165391 5.052525 4.618475 4.582891 4.722870 41 H 4.418952 3.873270 2.715410 3.788722 3.673363 42 H 5.406031 6.148923 5.411200 6.114230 6.043618 43 H 4.481826 5.046264 4.675635 5.087274 5.452010 44 H 2.665272 1.087374 2.178346 2.673549 4.141054 45 H 3.283887 1.087797 2.157248 2.833813 4.199326 46 H 6.142463 4.161617 2.760315 2.154088 1.087939 47 H 6.760146 4.691456 3.500069 2.167306 1.088796 48 H 5.807270 4.235993 2.801833 2.164205 1.088538 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222531 1.366980 0.000000 19 C 7.718651 6.598854 5.687406 0.000000 20 C 3.585557 2.530010 1.466033 4.221482 0.000000 21 C 4.709606 3.022228 2.496052 3.710362 1.397613 22 C 5.960956 4.396482 3.763632 2.447626 2.416317 23 C 6.306992 5.195601 4.259284 1.428136 2.793349 24 C 5.522067 4.930385 3.751822 2.449278 2.415918 25 C 4.142015 3.752915 2.477635 3.712920 1.397101 26 C 3.835453 6.193555 5.732095 10.294074 6.750916 27 C 4.835444 7.200588 6.552165 10.588684 7.394051 28 C 6.077620 8.476370 7.895282 11.935714 8.770100 29 C 6.520179 8.906952 8.515508 12.945042 9.535677 30 C 5.821420 8.120836 7.908249 12.713386 9.053191 31 C 4.491694 6.768292 6.556200 11.450777 7.717602 32 H 7.019728 8.422463 7.637394 9.956721 7.914730 33 H 5.498906 7.237807 7.041693 11.446359 8.022497 34 H 2.529526 4.276036 3.264163 7.120488 3.851950 35 H 2.116087 4.252486 4.323020 9.779632 5.689178 36 H 3.481332 1.075997 2.203986 6.591135 2.927953 37 H 4.814709 2.731865 2.718730 4.574226 2.152968 38 H 6.848464 5.060191 4.636395 2.663075 3.397058 39 H 6.161832 5.866958 4.619032 2.666450 3.396344 40 H 3.756428 4.016534 2.671388 4.586374 2.141196 41 H 4.860430 7.124751 6.299120 9.863620 6.960383 42 H 7.577930 9.966656 9.588023 13.970042 10.605071 43 H 6.461997 8.660897 8.591089 13.577653 9.806501 44 H 3.060616 4.679170 4.609131 9.551277 5.750788 45 H 2.612793 3.914374 3.434864 7.857990 4.297225 46 H 2.746475 4.795080 4.156549 8.493005 5.033080 47 H 2.700464 4.527346 4.398593 9.380584 5.563009 48 H 3.426834 5.714414 5.382092 10.168005 6.486020 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417168 1.396740 0.000000 25 C 2.406673 2.780411 2.406076 1.382414 0.000000 26 C 8.006718 9.053885 9.029213 7.937260 6.724686 27 C 8.714696 9.636466 9.416516 8.208711 7.112196 28 C 10.091511 11.018844 10.782761 9.556888 8.479004 29 C 10.813081 11.837581 11.731420 10.566273 9.411062 30 C 10.258624 11.376336 11.430806 10.364247 9.128764 31 C 8.899551 10.035876 10.144041 9.126348 7.864614 32 H 8.766214 9.322827 9.097471 8.272117 7.647438 33 H 8.957875 10.007934 10.220192 9.410071 8.289028 34 H 5.171737 6.047481 5.879174 4.757089 3.587600 35 H 6.790272 8.055141 8.380815 7.520631 6.149030 36 H 2.920027 4.238648 5.259850 5.269691 4.275327 37 H 1.081307 2.128752 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394237 3.860717 39 H 3.859348 3.394565 2.147285 1.080395 2.142608 40 H 3.382827 3.860288 3.387271 2.139819 1.079924 41 H 8.304935 9.114508 8.760832 7.496306 6.497335 42 H 11.888732 12.904878 12.773576 11.589028 10.452530 43 H 10.959299 12.127318 12.268060 11.252482 9.987167 44 H 6.678123 7.855382 8.218788 7.485594 6.241779 45 H 5.251061 6.310036 6.565198 5.828758 4.665915 46 H 6.391696 7.365625 7.231932 6.067391 4.845288 47 H 6.770585 7.910644 8.043888 7.063535 5.760944 48 H 7.795468 8.883879 8.868128 7.746127 6.474170 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712961 2.384857 1.379956 32 H 5.219410 5.217201 5.837713 6.421925 6.417065 33 H 3.299356 4.156643 4.572556 4.310211 3.475510 34 H 3.183460 3.589354 4.971578 5.853323 5.616079 35 H 2.703267 3.936445 4.873789 4.939438 4.025438 36 H 7.237580 8.269566 9.538229 9.933408 9.099127 37 H 8.289505 9.135562 10.493398 11.097889 10.419957 38 H 10.022310 10.652033 12.034721 12.820193 12.310166 39 H 8.176288 8.266909 9.568590 10.673189 10.610423 40 H 5.921102 6.188397 7.535811 8.523240 8.337645 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159455 43 H 3.399036 3.862465 3.373384 2.160341 1.079989 44 H 2.875978 4.168973 5.145560 5.204557 4.236073 45 H 3.446106 4.434943 5.672227 6.126195 5.453391 46 H 3.356482 3.618676 4.725463 5.487677 5.321959 47 H 3.999976 4.622961 5.535492 5.919130 5.450320 48 H 2.664986 3.048433 3.806705 4.220468 3.951935 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878347 4.148060 0.000000 34 H 4.418748 5.252817 5.157680 0.000000 35 H 2.790453 7.032585 4.431223 3.528524 0.000000 36 H 7.750780 9.266386 8.091039 5.310261 5.194024 37 H 9.043794 9.166882 9.002304 5.702558 6.803446 38 H 10.955897 10.101533 10.795751 7.067894 8.924631 39 H 9.443330 8.329718 9.800520 5.026515 8.055897 40 H 7.130441 7.186668 7.784758 2.795173 5.600134 41 H 3.357011 5.088616 4.841914 3.145995 4.416489 42 H 3.376704 7.120425 5.082409 6.901674 5.937981 43 H 2.127786 7.110585 3.742442 6.533517 4.513870 44 H 2.948577 5.147012 2.581322 3.520629 2.464785 45 H 4.132131 4.646103 3.732569 2.361636 3.245273 46 H 4.347507 7.416417 6.336814 2.607519 3.053049 47 H 4.501470 8.586354 6.694003 3.903177 2.518047 48 H 3.199107 7.636115 5.733036 3.698602 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.297292 0.000000 38 H 4.700329 2.456138 0.000000 39 H 6.281172 4.940366 4.283843 0.000000 40 H 4.740901 4.280255 4.940612 2.472530 0.000000 41 H 8.198204 8.838697 10.154470 7.450097 5.522662 42 H 10.988246 12.176649 13.891995 11.657936 9.545073 43 H 9.585846 11.034339 13.026402 11.553238 9.242456 44 H 5.546343 6.652825 8.645538 8.045794 5.849789 45 H 4.817961 5.401881 7.141779 6.379176 4.346122 46 H 5.810458 6.836005 8.392482 6.285610 3.953923 47 H 5.427329 6.972957 8.846549 7.466393 5.083471 48 H 6.717025 8.086099 9.876452 7.999752 5.623565 41 42 43 44 45 41 H 0.000000 42 H 4.275474 0.000000 43 H 4.940528 2.521894 0.000000 44 H 4.625734 6.213782 4.689127 0.000000 45 H 4.473070 7.183199 6.118077 1.769819 0.000000 46 H 3.387628 6.440857 6.184000 4.647812 4.310882 47 H 4.739937 6.824274 6.074694 4.784558 4.893269 48 H 3.332804 5.111112 4.706338 4.428246 4.766199 46 47 48 46 H 0.000000 47 H 1.771219 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395151 0.0704341 0.0655755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3117946616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2719920760 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= -0.000007 -0.000005 0.000008 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. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000332 -0.000001823 -0.000001621 2 9 0.000000075 -0.000000559 -0.000000589 3 9 0.000002477 0.000001727 0.000001020 4 8 0.000000575 0.000000425 0.000000458 5 7 -0.000001336 0.000000487 0.000000571 6 7 -0.000000956 0.000000803 0.000001558 7 7 -0.000001569 0.000000886 0.000001677 8 7 -0.000000093 -0.000000501 -0.000000739 9 7 -0.000001139 0.000000446 0.000000999 10 6 -0.000001363 0.000001403 0.000001729 11 6 -0.000001046 0.000000429 0.000000923 12 6 -0.000000727 -0.000000054 0.000000339 13 6 0.000000217 0.000000222 -0.000000026 14 6 0.000000724 -0.000000432 -0.000000735 15 6 0.000001528 -0.000000409 -0.000001152 16 6 0.000000232 -0.000000851 -0.000000510 17 6 -0.000000598 -0.000001442 -0.000001396 18 6 -0.000000752 -0.000000802 -0.000000857 19 6 -0.000001102 0.000000152 0.000000679 20 6 -0.000000662 -0.000000593 -0.000000499 21 6 -0.000001075 -0.000001103 -0.000000385 22 6 -0.000001723 -0.000000481 -0.000000399 23 6 -0.000001109 0.000000049 0.000000322 24 6 -0.000000327 0.000000323 0.000000179 25 6 -0.000000121 0.000000016 0.000000042 26 6 0.000000948 0.000000419 0.000000070 27 6 0.000001453 0.000000912 0.000000413 28 6 0.000001634 0.000001257 0.000000681 29 6 0.000001751 0.000000775 0.000000321 30 6 0.000001108 0.000000157 -0.000000035 31 6 0.000000624 -0.000000021 -0.000000387 32 1 -0.000001521 0.000001688 0.000002396 33 1 -0.000001107 0.000000141 0.000000566 34 1 0.000000334 0.000000393 0.000000118 35 1 0.000000584 -0.000001016 -0.000001086 36 1 -0.000001121 -0.000001920 -0.000001767 37 1 -0.000001659 -0.000001359 -0.000000908 38 1 -0.000001939 -0.000000874 -0.000000297 39 1 0.000000176 0.000000685 0.000000760 40 1 0.000000358 0.000000215 0.000000103 41 1 0.000001567 0.000001177 0.000000809 42 1 0.000002079 0.000000993 0.000000463 43 1 0.000000970 -0.000000094 -0.000000391 44 1 -0.000000827 -0.000000522 -0.000000310 45 1 -0.000000959 -0.000000123 -0.000000003 46 1 0.000001895 -0.000000098 -0.000000645 47 1 0.000001835 -0.000000837 -0.000001530 48 1 0.000002021 -0.000000267 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000070 Search for a local minimum. Step number 287 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 284 285 286 287 DE= 1.73D-11 DEPred=-3.90D-12 R=-4.43D+00 Trust test=-4.43D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00037 0.00129 0.00223 0.00363 0.00545 Eigenvalues --- 0.00675 0.00736 0.01007 0.01129 0.01257 Eigenvalues --- 0.01480 0.01614 0.01703 0.01784 0.01795 Eigenvalues --- 0.01902 0.01991 0.02014 0.02102 0.02137 Eigenvalues --- 0.02171 0.02176 0.02214 0.02264 0.02310 Eigenvalues --- 0.02343 0.02446 0.02502 0.02651 0.02813 Eigenvalues --- 0.03023 0.03168 0.03620 0.03983 0.04119 Eigenvalues --- 0.04426 0.04605 0.05059 0.05169 0.05318 Eigenvalues --- 0.05507 0.05553 0.05670 0.06304 0.06562 Eigenvalues --- 0.07454 0.08199 0.08534 0.09028 0.10788 Eigenvalues --- 0.11206 0.12466 0.12706 0.13157 0.13485 Eigenvalues --- 0.13794 0.13984 0.14414 0.14761 0.14909 Eigenvalues --- 0.15144 0.15332 0.15609 0.15985 0.16325 Eigenvalues --- 0.16443 0.17334 0.17865 0.18890 0.19567 Eigenvalues --- 0.19626 0.20279 0.20477 0.20876 0.21784 Eigenvalues --- 0.21991 0.22240 0.22350 0.22970 0.23042 Eigenvalues --- 0.24263 0.24543 0.24966 0.25254 0.26690 Eigenvalues --- 0.27128 0.27894 0.28945 0.28983 0.29693 Eigenvalues --- 0.31538 0.31753 0.33179 0.34641 0.35105 Eigenvalues --- 0.36242 0.36691 0.37252 0.37860 0.38007 Eigenvalues --- 0.39871 0.40476 0.41028 0.41973 0.42729 Eigenvalues --- 0.43017 0.43354 0.43658 0.44629 0.45442 Eigenvalues --- 0.45497 0.46321 0.47297 0.47663 0.48290 Eigenvalues --- 0.48461 0.49101 0.49460 0.49845 0.50924 Eigenvalues --- 0.51347 0.52116 0.53688 0.54184 0.54298 Eigenvalues --- 0.55780 0.56475 0.58571 0.58593 0.60082 Eigenvalues --- 0.60314 0.62500 0.62685 0.63678 0.67098 Eigenvalues --- 0.69514 0.73537 1.30193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 287 286 285 284 283 282 281 280 279 278 RFO step: Lambda=-5.80015346D-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= 3.74779273D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00000 0.00000 -0.00000 -0.00000 3.27788 R2 3.23835 -0.00000 0.00000 -0.00000 -0.00000 3.23835 R3 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R4 2.53121 0.00000 0.00000 0.00000 0.00000 2.53121 R5 2.64683 0.00000 0.00000 0.00000 0.00000 2.64683 R6 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R7 2.54717 0.00000 0.00000 0.00000 0.00000 2.54717 R8 2.54392 -0.00000 0.00000 -0.00000 -0.00000 2.54392 R9 2.71738 -0.00000 0.00000 -0.00000 -0.00000 2.71738 R10 2.49112 0.00000 0.00000 0.00000 0.00000 2.49112 R11 2.56333 -0.00000 0.00000 -0.00000 -0.00000 2.56333 R12 2.48332 -0.00000 0.00000 -0.00000 -0.00000 2.48332 R13 2.45687 -0.00000 0.00000 -0.00000 -0.00000 2.45687 R14 2.60013 -0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 -0.00000 0.00000 -0.00000 -0.00000 2.92365 R19 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R20 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 R21 2.95115 0.00000 0.00000 -0.00000 -0.00000 2.95115 R22 2.86661 0.00000 0.00000 0.00000 0.00000 2.86661 R23 2.88938 0.00000 0.00000 0.00000 0.00000 2.88938 R24 2.83258 0.00000 0.00000 0.00000 0.00000 2.83258 R25 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R26 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R27 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R28 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R29 2.58322 -0.00000 0.00000 -0.00000 -0.00000 2.58322 R30 2.03334 -0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 0.00000 0.00000 0.00000 0.00000 2.69879 R33 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 -0.00000 0.00000 -0.00000 -0.00000 2.61006 R36 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R40 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R41 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R44 2.62573 -0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 -0.00000 0.00000 -0.00000 -0.00000 2.61305 R46 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 R47 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 -0.00000 0.00000 -0.00000 -0.00000 2.60774 R51 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 -0.00000 0.00000 -0.00000 -0.00000 1.86474 A3 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A4 2.11967 -0.00000 0.00000 0.00000 0.00000 2.11967 A5 2.24492 -0.00000 0.00000 -0.00000 -0.00000 2.24492 A6 1.78092 -0.00000 0.00000 -0.00000 -0.00000 1.78092 A7 1.78368 0.00000 0.00000 0.00000 0.00000 1.78369 A8 1.95957 -0.00000 0.00000 -0.00000 -0.00000 1.95956 A9 2.01601 -0.00000 0.00000 -0.00000 -0.00000 2.01601 A10 2.11951 -0.00000 0.00000 -0.00000 -0.00000 2.11951 A11 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A15 1.97405 -0.00000 0.00000 -0.00000 -0.00000 1.97405 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88671 A17 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92569 A19 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A20 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A21 1.92038 0.00000 0.00000 0.00000 0.00000 1.92039 A22 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 A23 1.86251 -0.00000 0.00000 -0.00000 -0.00000 1.86251 A24 1.90328 -0.00000 0.00000 0.00000 0.00000 1.90328 A25 1.93791 -0.00000 0.00000 -0.00000 -0.00000 1.93791 A26 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A27 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A28 1.91927 0.00000 0.00000 0.00000 0.00000 1.91928 A29 1.87950 -0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A32 1.89514 -0.00000 0.00000 -0.00000 -0.00000 1.89514 A33 1.91373 -0.00000 0.00000 -0.00000 -0.00000 1.91373 A34 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A37 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A38 1.89587 -0.00000 0.00000 -0.00000 -0.00000 1.89587 A39 1.98503 0.00000 0.00000 0.00000 0.00000 1.98504 A40 2.14216 -0.00000 0.00000 -0.00000 -0.00000 2.14216 A41 2.15597 0.00000 0.00000 0.00000 0.00000 2.15597 A42 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A43 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A44 2.24270 0.00000 0.00000 -0.00000 -0.00000 2.24270 A45 1.99028 0.00000 0.00000 0.00000 0.00000 1.99028 A46 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11673 A49 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A50 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A51 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A52 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 A54 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09217 A55 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A56 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A57 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A58 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A61 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 A63 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A64 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A65 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A66 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A67 2.13658 -0.00000 0.00000 -0.00000 -0.00000 2.13658 A68 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04600 A69 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A72 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A73 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13702 0.00000 0.00000 0.00000 0.00000 2.13702 A75 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 A76 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A77 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.07739 0.00000 0.00000 -0.00000 -0.00000 2.07739 A79 2.12432 -0.00000 0.00000 -0.00000 -0.00000 2.12432 A80 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A81 2.07659 -0.00000 0.00000 -0.00000 -0.00000 2.07658 A82 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14442 -0.00000 0.00000 -0.00000 -0.00000 3.14442 A85 3.14250 0.00000 0.00000 0.00000 0.00000 3.14251 D1 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.13545 0.00000 0.00000 -0.00000 -0.00000 3.13545 D3 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D4 -3.10944 0.00000 0.00000 0.00000 0.00000 -3.10944 D5 1.14841 0.00000 0.00000 -0.00000 -0.00000 1.14841 D6 -0.95341 0.00000 0.00000 -0.00000 -0.00000 -0.95341 D7 -3.03070 -0.00000 0.00000 -0.00000 -0.00000 -3.03071 D8 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07641 D10 -0.00874 0.00000 0.00000 -0.00000 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0.01033 D29 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.20655 0.00000 0.00000 -0.00000 -0.00000 1.20655 D31 -2.96044 -0.00000 0.00000 -0.00000 -0.00000 -2.96044 D32 -0.85145 0.00000 0.00000 0.00000 0.00000 -0.85144 D33 -2.96093 -0.00000 0.00000 -0.00000 -0.00000 -2.96093 D34 -0.84474 -0.00000 0.00000 -0.00000 -0.00000 -0.84474 D35 1.26426 -0.00000 0.00000 -0.00000 -0.00000 1.26426 D36 -0.87819 0.00000 0.00000 0.00000 0.00000 -0.87818 D37 1.23800 0.00000 0.00000 -0.00000 -0.00000 1.23800 D38 -2.93618 0.00000 0.00000 0.00000 0.00000 -2.93618 D39 -0.96035 -0.00000 0.00000 -0.00000 -0.00000 -0.96035 D40 1.16495 0.00000 0.00000 0.00000 0.00000 1.16495 D41 -3.05618 0.00000 0.00000 0.00000 0.00000 -3.05618 D42 -3.07239 -0.00000 0.00000 -0.00000 -0.00000 -3.07239 D43 -0.94709 0.00000 0.00000 0.00000 0.00000 -0.94709 D44 1.11497 -0.00000 0.00000 0.00000 0.00000 1.11497 D45 1.08631 -0.00000 0.00000 -0.00000 -0.00000 1.08631 D46 -3.07157 0.00000 0.00000 -0.00000 -0.00000 -3.07157 D47 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3.13456 D102 -0.01706 -0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 -0.00000 -0.00000 -0.00496 D104 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D105 0.03258 0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 0.00000 0.00000 0.00000 0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D109 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D112 -3.13192 0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 -0.00000 -0.00000 -0.00493 D115 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 -0.00000 -0.00000 3.12993 D119 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D120 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D121 3.11709 -0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D123 -0.01925 -0.00000 0.00000 -0.00000 -0.00000 -0.01925 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.334673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064238 6.675673 2 9 0 -1.752087 11.004201 3.035856 3 9 0 2.296313 9.258796 -0.100034 4 8 0 1.182298 8.323105 4.443765 5 7 0 1.088874 11.261548 5.002158 6 7 0 2.345385 11.047025 5.440343 7 7 0 2.230184 12.965967 4.247755 8 7 0 -0.469174 7.321272 6.504812 9 7 0 3.560772 4.031875 12.060191 10 6 0 2.985825 12.095759 4.963096 11 6 0 1.043372 12.403341 4.290505 12 6 0 0.041209 10.303145 5.229384 13 6 0 0.060701 9.131445 4.219258 14 6 0 -1.251241 8.299385 4.378404 15 6 0 -1.236366 7.070979 3.468120 16 6 0 -1.416648 7.872524 5.805723 17 6 0 -2.172769 7.350911 8.051038 18 6 0 -0.872587 7.022493 7.785896 19 6 0 2.813049 4.542581 11.337335 20 6 0 0.073906 6.393682 8.712180 21 6 0 -0.174359 6.353321 10.086974 22 6 0 0.717542 5.746438 10.949453 23 6 0 1.888253 5.170115 10.448217 24 6 0 2.150197 5.213589 9.076947 25 6 0 1.249503 5.820102 8.221399 26 6 0 0.169080 9.642185 2.794994 27 6 0 1.207092 9.217003 1.972980 28 6 0 1.289286 9.684024 0.674068 29 6 0 0.369475 10.570379 0.144972 30 6 0 -0.666697 11.007048 0.957913 31 6 0 -0.744668 10.537906 2.253330 32 1 0 4.037243 12.242218 5.144321 33 1 0 0.133764 12.770097 3.844093 34 1 0 1.064421 7.914943 5.314798 35 1 0 -2.087819 8.945207 4.109638 36 1 0 -2.732583 7.191830 8.956063 37 1 0 -1.064056 6.817174 10.490091 38 1 0 0.522158 5.721150 12.011692 39 1 0 3.056753 4.769686 8.691772 40 1 0 1.444446 5.849693 7.159628 41 1 0 1.945717 8.532847 2.358650 42 1 0 0.472459 10.911542 -0.874149 43 1 0 -1.409210 11.707138 0.604465 44 1 0 -0.910991 10.826166 5.183064 45 1 0 0.174140 9.901055 6.231360 46 1 0 -0.369853 6.455000 3.699069 47 1 0 -2.138621 6.477998 3.608782 48 1 0 -1.178043 7.372887 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818804 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664167 4.216763 4.771022 0.000000 5 N 5.382797 3.464626 5.612600 2.992486 0.000000 6 N 6.163574 4.751071 5.822023 3.125009 1.347904 7 N 7.502791 4.601707 5.714084 4.763680 2.185579 8 N 2.552343 5.219529 7.417945 2.824703 4.495693 9 N 9.330554 12.580876 13.296264 9.059898 10.401649 10 C 7.340841 5.230064 5.844576 4.213707 2.072645 11 C 6.332970 3.368431 5.543903 4.085475 1.346184 12 C 3.972987 2.918725 5.880379 2.416575 1.437975 13 C 3.996037 2.862491 4.865230 1.400641 2.491467 14 C 2.840365 3.060933 5.793273 2.434531 3.826175 15 C 3.749575 3.990370 5.477051 2.893033 5.031986 16 C 1.734580 4.194292 7.112369 2.968581 4.290553 17 C 1.713660 6.218967 9.489610 5.021360 5.935240 18 C 2.539398 6.260224 8.788109 4.133278 5.437473 19 C 8.174917 11.467674 12.382370 8.029509 9.394241 20 C 3.976433 7.537360 9.529065 4.813582 6.204075 21 C 4.692614 8.592914 10.877551 6.129141 7.179262 22 C 6.063021 9.816729 11.701297 7.012788 8.119400 23 C 6.751544 10.110971 11.320310 6.818590 8.210001 24 C 6.280714 9.233298 10.030056 5.663241 7.369405 25 C 4.968435 7.923023 9.064583 4.532115 6.324449 26 C 5.196111 2.367273 3.612935 2.342013 2.887893 27 C 6.352442 3.616700 2.342122 2.627631 3.656509 28 C 7.499003 4.070732 1.339461 4.009259 4.610977 29 C 7.723536 3.611985 2.343712 4.918388 4.958578 30 C 6.809033 2.344339 3.599315 4.772158 4.416188 31 C 5.508467 1.358186 4.052408 3.662860 3.382542 32 H 8.245929 6.284478 6.279722 4.899075 3.110435 33 H 6.276708 2.707040 5.706312 4.608119 2.128161 34 H 4.198880 4.761282 5.713484 0.969119 3.361266 35 H 2.833449 2.346312 6.086074 3.345492 4.031552 36 H 2.447653 7.109459 10.562909 6.080042 6.841017 37 H 4.415205 8.577308 11.375603 6.623594 7.382749 38 H 6.760813 10.660603 12.741917 8.029911 8.952695 39 H 7.103609 9.694509 9.900819 5.846874 7.722051 40 H 4.904705 7.334322 8.065380 3.682717 5.836890 41 H 6.510435 4.498883 2.587479 2.230359 3.894627 42 H 8.747240 4.499481 2.580169 5.956852 5.918907 43 H 7.236552 2.554084 4.496843 5.736533 5.077270 44 H 3.719168 2.312929 6.376094 3.345704 2.054689 45 H 3.612815 3.890826 6.708402 2.588784 2.049053 46 H 4.228097 4.800589 5.422444 2.540386 5.189299 47 H 3.536852 4.578665 6.415356 3.889746 5.936377 48 H 4.640885 3.726988 4.690215 3.248679 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789163 6.651572 0.000000 9 N 9.721723 11.942472 7.610706 0.000000 10 C 1.318245 1.356455 6.091768 10.757581 0.000000 11 C 2.203851 1.314115 5.746162 11.695588 2.078488 12 C 2.430451 3.584108 3.283104 9.918472 3.457621 13 C 3.221844 4.405794 2.963318 9.986809 4.230461 14 C 4.648974 5.823604 2.467782 10.018831 5.719007 15 C 5.703293 6.882999 3.142090 10.299145 6.731290 16 C 4.935976 6.455215 1.300119 8.868127 6.158531 17 C 6.394584 8.085778 2.300854 7.743566 7.658986 18 C 5.661610 7.580931 1.375931 6.846026 6.970909 19 C 8.792100 11.025212 6.468956 1.158634 9.884901 20 C 6.125205 8.232591 2.455164 5.380107 7.419473 21 C 7.069027 9.143598 3.722328 4.820156 8.319644 22 C 7.816418 9.966064 4.862431 3.501060 9.016399 23 C 7.734717 9.966842 5.073005 2.586769 8.902570 24 C 6.876916 9.133830 4.233121 3.505127 8.061409 25 C 6.021292 8.234984 2.855527 4.824525 7.281155 26 C 3.702398 4.172072 4.422302 11.350024 4.319114 27 C 4.082560 4.502893 5.190489 11.583488 4.515741 28 C 5.068579 4.942436 6.532409 12.913181 5.204850 29 C 5.672069 5.102343 7.190799 13.960976 5.690904 30 C 5.400595 4.801286 6.662736 13.776252 5.528807 31 C 4.468186 4.327003 5.338327 12.531552 4.866859 32 H 2.092486 2.143154 6.809879 10.745512 1.076928 33 H 3.226183 2.143895 6.093656 12.474181 3.137062 34 H 3.386233 5.292488 2.029899 8.173758 4.614619 35 H 5.083475 5.901757 3.315725 10.920564 6.032929 36 H 7.280699 8.951976 3.338923 7.695924 8.525990 37 H 7.417270 9.360899 4.060843 5.622468 8.649432 38 H 8.652845 10.755623 5.819695 3.476949 9.817739 39 H 7.105126 9.360102 4.870888 3.484917 8.220669 40 H 5.547964 7.729020 2.501254 5.639044 6.798084 41 H 3.997206 4.827234 4.948765 10.816056 4.534237 42 H 6.587794 5.791733 8.259890 14.972130 6.464736 43 H 6.157796 5.301264 7.411719 14.657559 6.202018 44 H 3.273982 3.914145 3.771803 10.651476 4.104319 45 H 2.579392 4.189951 2.672809 8.938223 3.785604 46 H 5.611707 7.032349 2.938109 9.551425 6.684048 47 H 6.658600 7.847833 3.447485 10.482982 7.723559 48 H 5.917152 6.798893 4.142329 11.246180 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702703 2.531727 1.561679 0.000000 15 C 5.857270 3.896299 2.547963 1.528993 0.000000 16 C 5.373629 2.892305 2.506854 1.498937 2.477774 17 C 7.071932 4.645332 4.779250 3.903468 4.685974 18 C 6.696430 4.258339 4.247306 3.658530 4.333345 19 C 10.704257 8.841620 8.905060 8.891499 9.204080 20 C 7.523767 5.235918 5.261356 4.916232 5.447542 21 C 8.466679 6.264483 6.496407 6.126550 6.741818 22 C 9.421365 7.344399 7.562092 7.319313 7.844904 23 C 9.536812 7.549555 7.604736 7.516075 7.880246 24 C 8.707906 6.719758 6.581241 6.570253 6.810114 25 C 7.670297 5.523568 5.328731 5.212407 5.507985 26 C 3.259589 2.525762 1.516947 2.515473 3.006573 27 C 3.943409 3.625349 2.523351 3.559703 3.579295 28 C 4.531421 4.763603 3.792511 4.700383 4.584065 29 C 4.582503 5.102001 4.331937 5.070116 5.086043 30 C 3.997517 4.386579 3.831889 4.401464 4.703010 31 C 3.290443 3.087008 2.547867 3.127864 3.706355 32 H 3.117408 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830804 3.658671 4.710731 5.873547 34 H 4.603839 2.599570 1.920296 2.527235 3.068569 35 H 4.668593 2.762352 2.159362 1.090497 2.156212 36 H 7.948906 5.591273 5.831112 4.937208 5.689534 37 H 8.607054 6.406921 6.778221 6.291638 7.028669 38 H 10.224483 8.199127 8.518514 8.249808 8.826498 39 H 9.038669 7.190327 6.928539 7.044341 7.142364 40 H 7.165405 5.052539 4.618487 4.582895 4.722873 41 H 4.418938 3.873269 2.715412 3.788726 3.673368 42 H 5.406021 6.148922 5.411201 6.114231 6.043618 43 H 4.481824 5.046265 4.675635 5.087272 5.452006 44 H 2.665273 1.087374 2.178345 2.673549 4.141054 45 H 3.283887 1.087797 2.157249 2.833814 4.199328 46 H 6.142456 4.161617 2.760314 2.154088 1.087939 47 H 6.760142 4.691456 3.500069 2.167306 1.088796 48 H 5.807264 4.235994 2.801834 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585556 2.530009 1.466033 4.221483 0.000000 21 C 4.709603 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396481 3.763631 2.447626 2.416316 23 C 6.306991 5.195598 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449281 2.415918 25 C 4.142015 3.752912 2.477635 3.712922 1.397101 26 C 3.835456 6.193560 5.732099 10.294082 6.750920 27 C 4.835448 7.200594 6.552170 10.588695 7.394057 28 C 6.077623 8.476375 7.895286 11.935726 8.770105 29 C 6.520181 8.906955 8.515511 12.945052 9.535681 30 C 5.821421 8.120839 7.908251 12.713393 9.053193 31 C 4.491695 6.768296 6.556202 11.450783 7.717604 32 H 7.019730 8.422479 7.637400 9.956730 7.914735 33 H 5.498908 7.237821 7.041697 11.446364 8.022501 34 H 2.529527 4.276042 3.264168 7.120497 3.851955 35 H 2.116087 4.252485 4.323019 9.779633 5.689176 36 H 3.481332 1.075997 2.203985 6.591131 2.927951 37 H 4.814705 2.731867 2.718729 4.574226 2.152968 38 H 6.848461 5.060191 4.636395 2.663074 3.397059 39 H 6.161834 5.866956 4.619033 2.666453 3.396345 40 H 3.756430 4.016530 2.671388 4.586376 2.141196 41 H 4.860436 7.124758 6.299127 9.863633 6.960391 42 H 7.577932 9.966659 9.588026 13.970053 10.605075 43 H 6.461997 8.660899 8.591089 13.577659 9.806502 44 H 3.060620 4.679183 4.609136 9.551281 5.750791 45 H 2.612797 3.914389 3.434871 7.857994 4.297230 46 H 2.746479 4.795080 4.156554 8.493015 5.033087 47 H 2.700463 4.527337 4.398591 9.380586 5.563008 48 H 3.426836 5.714411 5.382094 10.168014 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006718 9.053887 9.029218 7.937268 6.724694 27 C 8.714699 9.636470 9.416524 8.208723 7.112206 28 C 10.091513 11.018849 10.782770 9.556900 8.479015 29 C 10.813081 11.837583 11.731427 10.566284 9.411071 30 C 10.258622 11.376336 11.430811 10.364255 9.128772 31 C 8.899550 10.035876 10.144044 9.126355 7.864620 32 H 8.766214 9.322829 9.097478 8.272129 7.647449 33 H 8.957874 10.007933 10.220196 9.410078 8.289036 34 H 5.171740 6.047485 5.879181 4.757099 3.587610 35 H 6.790268 8.055138 8.380814 7.520633 6.149031 36 H 2.920028 4.238647 5.259846 5.269686 4.275323 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860289 3.387271 2.139819 1.079924 41 H 8.304940 9.114515 8.760842 7.496319 6.497347 42 H 11.888733 12.904881 12.773584 11.589038 10.452539 43 H 10.959296 12.127316 12.268063 11.252489 9.987173 44 H 6.678121 7.855380 8.218790 7.485601 6.241786 45 H 5.251059 6.310035 6.565201 5.828766 4.665924 46 H 6.391704 7.365634 7.231941 6.067399 4.845295 47 H 6.770586 7.910645 8.043889 7.063535 5.760942 48 H 7.795472 8.883884 8.868135 7.746134 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384856 1.379956 32 H 5.219406 5.217191 5.837704 6.421921 6.417065 33 H 3.299346 4.156630 4.572542 4.310199 3.475502 34 H 3.183459 3.589355 4.971578 5.853323 5.616078 35 H 2.703269 3.936448 4.873791 4.939439 4.025438 36 H 7.237586 8.269572 9.538234 9.933412 9.099131 37 H 8.289501 9.135561 10.493396 11.097885 10.419950 38 H 10.022310 10.652036 12.034724 12.820194 12.310164 39 H 8.176301 8.266925 9.568607 10.673204 10.610436 40 H 5.921114 6.188412 7.535825 8.523253 8.337656 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373383 2.160342 1.079989 44 H 2.875976 4.168971 5.145557 5.204555 4.236071 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356479 3.618675 4.725460 5.487673 5.321954 47 H 3.999977 4.622965 5.535495 5.919131 5.450318 48 H 2.664987 3.048438 3.806708 4.220467 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878341 4.148060 0.000000 34 H 4.418747 5.252814 5.157675 0.000000 35 H 2.790453 7.032585 4.431222 3.528522 0.000000 36 H 7.750785 9.266410 8.091059 5.310267 5.194024 37 H 9.043788 9.166876 9.002297 5.702558 6.803440 38 H 10.955894 10.101531 10.795747 7.067896 8.924627 39 H 9.443342 8.329736 9.800532 5.026528 8.055902 40 H 7.130451 7.186685 7.784771 2.795188 5.600138 41 H 3.357011 5.088603 4.841900 3.145997 4.416493 42 H 3.376704 7.120420 5.082397 6.901674 5.937983 43 H 2.127786 7.110588 3.742438 6.533516 4.513869 44 H 2.948576 5.147012 2.581322 3.520628 2.464786 45 H 4.132132 4.646102 3.732569 2.361637 3.245275 46 H 4.347502 7.416411 6.336806 2.607519 3.053048 47 H 4.501468 8.586351 6.693999 3.903176 2.518047 48 H 3.199103 7.636112 5.733029 3.698605 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297300 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281166 4.940367 4.283844 0.000000 40 H 4.740895 4.280255 4.940613 2.472532 0.000000 41 H 8.198212 8.838699 10.154475 7.450115 5.522678 42 H 10.988250 12.176645 13.891996 11.657951 9.545086 43 H 9.585849 11.034332 13.026398 11.553250 9.242466 44 H 5.546361 6.652818 8.645534 8.045805 5.849801 45 H 4.817981 5.401874 7.141776 6.379188 4.346136 46 H 5.810456 6.836012 8.392492 6.285618 3.953928 47 H 5.427317 6.972958 8.846551 7.466394 5.083468 48 H 6.717020 8.086100 9.876457 7.999762 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625733 6.213780 4.689126 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387630 6.440853 6.183995 4.647812 4.310884 47 H 4.739942 6.824275 6.074691 4.784559 4.893271 48 H 3.332812 5.111111 4.706332 4.428246 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114172004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716146183 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66886.chk" B after Tr= 0.000017 -0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPW6B95D3) = -1797.53872180 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000465 -0.000001443 -0.000001609 2 9 0.000000129 -0.000000609 -0.000000722 3 9 0.000002337 0.000001729 0.000001167 4 8 0.000000743 0.000000546 0.000000507 5 7 -0.000000554 0.000000459 0.000000853 6 7 -0.000001459 0.000000898 0.000001239 7 7 -0.000001219 0.000001321 0.000001294 8 7 0.000000033 -0.000000628 -0.000000528 9 7 -0.000001248 0.000000453 0.000000831 10 6 -0.000001521 0.000001106 0.000002080 11 6 -0.000001332 0.000000517 0.000001174 12 6 -0.000000577 -0.000000121 -0.000000037 13 6 0.000000403 -0.000000268 -0.000000051 14 6 0.000000437 -0.000000603 -0.000000839 15 6 0.000001745 -0.000000471 -0.000000856 16 6 0.000000248 -0.000000859 -0.000001487 17 6 -0.000000860 -0.000001668 -0.000001333 18 6 -0.000000303 -0.000000877 -0.000000813 19 6 -0.000001298 0.000000419 0.000000400 20 6 -0.000000725 -0.000000570 -0.000000381 21 6 -0.000001583 -0.000000772 -0.000000629 22 6 -0.000001228 -0.000000738 -0.000000013 23 6 -0.000000666 -0.000000182 0.000000303 24 6 -0.000000234 0.000000150 0.000000683 25 6 -0.000000058 -0.000000025 -0.000000005 26 6 0.000000718 0.000000364 -0.000000014 27 6 0.000001330 0.000000861 0.000000696 28 6 0.000002088 0.000001046 0.000000536 29 6 0.000001611 0.000000923 0.000000341 30 6 0.000001095 0.000000263 -0.000000230 31 6 0.000000570 -0.000000038 -0.000000121 32 1 -0.000001549 0.000001741 0.000002342 33 1 -0.000001082 0.000000186 0.000000501 34 1 0.000000398 0.000000323 0.000000300 35 1 0.000000449 -0.000000822 -0.000001145 36 1 -0.000001072 -0.000001863 -0.000001741 37 1 -0.000001673 -0.000001427 -0.000001035 38 1 -0.000001975 -0.000000907 -0.000000458 39 1 0.000000001 0.000000831 0.000000789 40 1 0.000000387 0.000000274 0.000000225 41 1 0.000001449 0.000001244 0.000000780 42 1 0.000002001 0.000001012 0.000000422 43 1 0.000000985 -0.000000076 -0.000000367 44 1 -0.000000969 -0.000000419 -0.000000168 45 1 -0.000001071 -0.000000276 0.000000200 46 1 0.000001663 0.000000011 -0.000000681 47 1 0.000001889 -0.000000809 -0.000001533 48 1 0.000002011 -0.000000203 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000086 Search for a local minimum. Step number 288 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 DE= -1.55D-11 DEPred=-7.33D-12 R= 2.11D+00 Trust test= 2.11D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00164 0.00227 0.00332 0.00496 0.00612 Eigenvalues --- 0.00727 0.00751 0.00816 0.01128 0.01433 Eigenvalues --- 0.01470 0.01579 0.01762 0.01846 0.01894 Eigenvalues --- 0.01920 0.01974 0.02030 0.02069 0.02105 Eigenvalues --- 0.02180 0.02181 0.02206 0.02262 0.02282 Eigenvalues --- 0.02345 0.02410 0.02468 0.02611 0.02843 Eigenvalues --- 0.03179 0.03516 0.03734 0.04001 0.04504 Eigenvalues --- 0.04613 0.04942 0.05049 0.05116 0.05399 Eigenvalues --- 0.05456 0.05608 0.05631 0.06488 0.06748 Eigenvalues --- 0.07725 0.08283 0.08920 0.09196 0.11084 Eigenvalues --- 0.11761 0.11993 0.12716 0.13149 0.13504 Eigenvalues --- 0.13709 0.14133 0.14402 0.14662 0.14974 Eigenvalues --- 0.15174 0.15565 0.15717 0.15846 0.16562 Eigenvalues --- 0.17198 0.17759 0.18613 0.18746 0.19668 Eigenvalues --- 0.19870 0.20211 0.20663 0.21204 0.21673 Eigenvalues --- 0.22066 0.22312 0.22429 0.22733 0.23157 Eigenvalues --- 0.23722 0.24560 0.24947 0.25493 0.25629 Eigenvalues --- 0.27464 0.28445 0.28897 0.29323 0.30194 Eigenvalues --- 0.32843 0.33048 0.33714 0.34370 0.34514 Eigenvalues --- 0.36644 0.36982 0.37068 0.38387 0.39858 Eigenvalues --- 0.40124 0.41077 0.41473 0.42122 0.42853 Eigenvalues --- 0.43530 0.43556 0.44276 0.44418 0.45370 Eigenvalues --- 0.45854 0.46775 0.47501 0.48064 0.48277 Eigenvalues --- 0.48583 0.48964 0.49246 0.49671 0.50985 Eigenvalues --- 0.51526 0.51577 0.53575 0.54055 0.54410 Eigenvalues --- 0.55669 0.56276 0.57413 0.58562 0.59452 Eigenvalues --- 0.60887 0.62558 0.62934 0.63892 0.66596 Eigenvalues --- 0.69530 0.73507 1.31333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 288 287 286 285 284 283 282 281 280 279 RFO step: Lambda=-7.35497313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64176779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00000 0.00000 0.00000 3.27788 R2 3.23835 0.00000 0.00000 0.00000 0.00000 3.23835 R3 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R4 2.53121 -0.00000 0.00000 -0.00000 -0.00000 2.53121 R5 2.64683 0.00000 0.00000 -0.00000 -0.00000 2.64683 R6 1.83137 0.00000 0.00000 0.00000 0.00000 1.83137 R7 2.54717 -0.00000 0.00000 -0.00000 -0.00000 2.54717 R8 2.54392 0.00000 0.00000 0.00000 0.00000 2.54392 R9 2.71738 0.00000 0.00000 0.00000 0.00000 2.71738 R10 2.49112 -0.00000 0.00000 -0.00000 -0.00000 2.49112 R11 2.56333 0.00000 0.00000 0.00000 0.00000 2.56333 R12 2.48332 0.00000 0.00000 0.00000 0.00000 2.48332 R13 2.45687 0.00000 0.00000 0.00000 0.00000 2.45687 R14 2.60013 0.00000 0.00000 -0.00000 -0.00000 2.60013 R15 2.18950 -0.00000 0.00000 0.00000 0.00000 2.18950 R16 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 R17 2.03633 -0.00000 0.00000 -0.00000 -0.00000 2.03633 R18 2.92365 0.00000 0.00000 0.00000 0.00000 2.92365 R19 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R20 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R21 2.95115 -0.00000 0.00000 0.00000 0.00000 2.95115 R22 2.86661 -0.00000 0.00000 -0.00000 -0.00000 2.86661 R23 2.88938 -0.00000 0.00000 -0.00000 -0.00000 2.88938 R24 2.83258 -0.00000 0.00000 -0.00000 -0.00000 2.83258 R25 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R26 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R27 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R28 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58322 R30 2.03334 -0.00000 0.00000 -0.00000 -0.00000 2.03334 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69879 -0.00000 0.00000 -0.00000 -0.00000 2.69879 R33 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R34 2.64014 0.00000 0.00000 -0.00000 -0.00000 2.64014 R35 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R36 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R40 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R41 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R42 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R43 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R44 2.62573 0.00000 0.00000 0.00000 0.00000 2.62573 R45 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R46 2.03738 -0.00000 0.00000 -0.00000 -0.00000 2.03738 R47 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R48 2.62203 -0.00000 0.00000 0.00000 0.00000 2.62203 R49 2.04021 -0.00000 0.00000 -0.00000 -0.00000 2.04021 R50 2.60774 0.00000 0.00000 0.00000 0.00000 2.60774 R51 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.56068 0.00000 0.00000 -0.00000 -0.00000 1.56068 A2 1.86474 0.00000 0.00000 0.00000 0.00000 1.86474 A3 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A4 2.11967 -0.00000 0.00000 -0.00000 -0.00000 2.11967 A5 2.24492 0.00000 0.00000 0.00000 0.00000 2.24492 A6 1.78092 0.00000 0.00000 0.00000 0.00000 1.78092 A7 1.78369 -0.00000 0.00000 -0.00000 -0.00000 1.78368 A8 1.95956 0.00000 0.00000 0.00000 0.00000 1.95957 A9 2.01601 0.00000 0.00000 0.00000 0.00000 2.01601 A10 2.11951 -0.00000 0.00000 0.00000 0.00000 2.11951 A11 2.14763 -0.00000 0.00000 -0.00000 -0.00000 2.14763 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A14 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A15 1.97405 0.00000 0.00000 0.00000 0.00000 1.97405 A16 1.88671 -0.00000 0.00000 -0.00000 -0.00000 1.88671 A17 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A18 1.92569 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A20 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A21 1.92039 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1.98504 A40 2.14216 0.00000 0.00000 0.00000 0.00000 2.14216 A41 2.15597 0.00000 0.00000 -0.00000 -0.00000 2.15597 A42 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A43 2.11098 0.00000 0.00000 -0.00000 -0.00000 2.11098 A44 2.24270 -0.00000 0.00000 0.00000 0.00000 2.24270 A45 1.99028 -0.00000 0.00000 -0.00000 -0.00000 1.99028 A46 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A47 2.20752 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A49 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A50 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A51 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A52 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A53 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 A54 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A55 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A56 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A57 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A58 2.09839 -0.00000 0.00000 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-3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D87 -3.11500 -0.00000 0.00000 -0.00000 -0.00000 -3.11500 D88 0.01678 0.00000 0.00000 0.00000 0.00000 0.01678 D89 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D90 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D91 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D92 -3.12998 -0.00000 0.00000 -0.00000 -0.00000 -3.12998 D93 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D94 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D95 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D96 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D97 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D100 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D101 3.13456 0.00000 0.00000 -0.00000 -0.00000 3.13456 D102 -0.01706 0.00000 0.00000 -0.00000 -0.00000 -0.01706 D103 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00496 D104 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D105 0.03258 -0.00000 0.00000 0.00000 0.00000 0.03258 D106 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D107 -3.11112 -0.00000 0.00000 -0.00000 -0.00000 -3.11112 D108 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D109 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D110 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D111 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D112 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D113 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D114 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D115 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D118 3.12993 0.00000 0.00000 0.00000 0.00000 3.12993 D119 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D120 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D121 3.11709 0.00000 0.00000 -0.00000 -0.00000 3.11709 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.01925 0.00000 0.00000 0.00000 0.00000 -0.01925 D124 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.069056D-11 Optimization stopped. -- Number of steps exceeded, NStep= 288 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7346 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7137 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3582 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3395 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4006 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9691 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3479 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3462 -DE/DX = 0.0 ! ! R9 R(5,12) 1.438 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3182 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3565 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3141 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3001 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3759 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1586 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0769 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0776 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5471 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0874 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5617 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5169 -DE/DX = 0.0 ! ! R23 R(14,15) 1.529 -DE/DX = 0.0 ! ! R24 R(14,16) 1.4989 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0879 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0888 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0885 -DE/DX = 0.0 ! ! R29 R(17,18) 1.367 -DE/DX = 0.0 ! ! R30 R(17,36) 1.076 -DE/DX = 0.0 ! ! R31 R(18,20) 1.466 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4281 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3976 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3971 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3812 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0813 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3978 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0804 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3967 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3824 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0804 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0799 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3907 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3895 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3828 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0781 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3826 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3875 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0796 -DE/DX = 0.0 ! ! R50 R(30,31) 1.38 -DE/DX = 0.0 ! ! R51 R(30,43) 1.08 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.4202 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.8419 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7766 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.4481 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.6243 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.0392 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.1976 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2748 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.509 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.439 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.0501 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4755 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.4261 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.096 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.1047 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.1007 -DE/DX = 0.0 ! ! A17 A(5,12,45) 107.6307 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3343 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6576 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.9074 -DE/DX = 0.0 ! ! A21 A(4,13,12) 110.0299 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4198 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.7141 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.0496 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.0342 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.5778 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0519 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.9662 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6872 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.8273 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.6659 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.5833 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.6485 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.6451 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4137 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.919 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5417 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.6255 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7341 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7369 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5281 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5331 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9502 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.497 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0345 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4804 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4816 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2798 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8279 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8923 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8128 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.0323 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1445 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8725 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.496 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.6291 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0173 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2286 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7539 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9379 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.6426 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4194 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7277 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.0797 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.1911 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3556 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.417 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2273 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.7592 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5993 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.639 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.7078 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8501 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.442 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.3174 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.0231 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6576 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0259 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.7146 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2587 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.9796 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7782 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2267 -DE/DX = 0.0 ! ! A84 L(9,19,23,32,-1) 180.162 -DE/DX = 0.0 ! ! A85 L(9,19,23,32,-2) 180.0521 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0371 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.6484 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3601 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1576 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 65.7994 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -54.626 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -173.6463 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.369 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2658 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.5006 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9717 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0192 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.5097 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -80.8518 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 156.6739 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 39.184 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 94.204 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -28.2703 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -145.7603 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1344 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3861 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1517 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6636 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3825 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8228 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2986 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.9812 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5918 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.955 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 69.1303 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -169.621 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -48.7844 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.6489 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.4002 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 72.4364 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -50.3164 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 70.9323 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -168.2311 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -55.0241 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 66.7466 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -175.106 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.035 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.2643 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.8831 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 62.2413 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -175.9879 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -57.8406 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 3.6728 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -176.452 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 123.5817 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -56.5431 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -115.8936 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 63.9815 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.9359 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.0965 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.6125 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.9159 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.2447 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.5356 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8351 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0043 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2867 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.9376 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.4078 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.5651 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 74.0895 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.3453 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0001 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6084 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.919 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7673 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5433 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 165.0185 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.0162 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -15.7047 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 164.2605 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3388 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8426 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6268 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.1919 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5193 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0421 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4468 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9918 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3528 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7904 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4763 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9614 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9584 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1077 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.5159 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3349 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8646 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0016 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.285 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8521 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0041 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5525 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8659 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3094 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5973 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.9777 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.2842 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.1408 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.8669 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.6005 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.2542 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.2783 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.8783 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0268 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.7028 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.4456 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7929 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.2827 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.3558 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.866 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.3592 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.3321 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8609 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1697 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.5959 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0469 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.103 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.6521 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064238 6.675673 2 9 0 -1.752087 11.004201 3.035856 3 9 0 2.296313 9.258796 -0.100034 4 8 0 1.182298 8.323105 4.443765 5 7 0 1.088874 11.261548 5.002158 6 7 0 2.345385 11.047025 5.440343 7 7 0 2.230184 12.965967 4.247755 8 7 0 -0.469174 7.321272 6.504812 9 7 0 3.560772 4.031875 12.060191 10 6 0 2.985825 12.095759 4.963096 11 6 0 1.043372 12.403341 4.290505 12 6 0 0.041209 10.303145 5.229384 13 6 0 0.060701 9.131445 4.219258 14 6 0 -1.251241 8.299385 4.378404 15 6 0 -1.236366 7.070979 3.468120 16 6 0 -1.416648 7.872524 5.805723 17 6 0 -2.172769 7.350911 8.051038 18 6 0 -0.872587 7.022493 7.785896 19 6 0 2.813049 4.542581 11.337335 20 6 0 0.073906 6.393682 8.712180 21 6 0 -0.174359 6.353321 10.086974 22 6 0 0.717542 5.746438 10.949453 23 6 0 1.888253 5.170115 10.448217 24 6 0 2.150197 5.213589 9.076947 25 6 0 1.249503 5.820102 8.221399 26 6 0 0.169080 9.642185 2.794994 27 6 0 1.207092 9.217003 1.972980 28 6 0 1.289286 9.684024 0.674068 29 6 0 0.369475 10.570379 0.144972 30 6 0 -0.666697 11.007048 0.957913 31 6 0 -0.744668 10.537906 2.253330 32 1 0 4.037243 12.242218 5.144321 33 1 0 0.133764 12.770097 3.844093 34 1 0 1.064421 7.914943 5.314798 35 1 0 -2.087819 8.945207 4.109638 36 1 0 -2.732583 7.191830 8.956063 37 1 0 -1.064056 6.817174 10.490091 38 1 0 0.522158 5.721150 12.011692 39 1 0 3.056753 4.769686 8.691772 40 1 0 1.444446 5.849693 7.159628 41 1 0 1.945717 8.532847 2.358650 42 1 0 0.472459 10.911542 -0.874149 43 1 0 -1.409210 11.707138 0.604465 44 1 0 -0.910991 10.826166 5.183064 45 1 0 0.174140 9.901055 6.231360 46 1 0 -0.369853 6.455000 3.699069 47 1 0 -2.138621 6.477998 3.608782 48 1 0 -1.178043 7.372887 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818804 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664167 4.216763 4.771022 0.000000 5 N 5.382797 3.464626 5.612600 2.992486 0.000000 6 N 6.163574 4.751071 5.822023 3.125009 1.347904 7 N 7.502791 4.601707 5.714084 4.763680 2.185579 8 N 2.552343 5.219529 7.417945 2.824703 4.495693 9 N 9.330554 12.580876 13.296264 9.059898 10.401649 10 C 7.340841 5.230064 5.844576 4.213707 2.072645 11 C 6.332970 3.368431 5.543903 4.085475 1.346184 12 C 3.972987 2.918725 5.880379 2.416575 1.437975 13 C 3.996037 2.862491 4.865230 1.400641 2.491467 14 C 2.840365 3.060933 5.793273 2.434531 3.826175 15 C 3.749575 3.990370 5.477051 2.893033 5.031986 16 C 1.734580 4.194292 7.112369 2.968581 4.290553 17 C 1.713660 6.218967 9.489610 5.021360 5.935240 18 C 2.539398 6.260224 8.788109 4.133278 5.437473 19 C 8.174917 11.467674 12.382370 8.029509 9.394241 20 C 3.976433 7.537360 9.529065 4.813582 6.204075 21 C 4.692614 8.592914 10.877551 6.129141 7.179262 22 C 6.063021 9.816729 11.701297 7.012788 8.119400 23 C 6.751544 10.110971 11.320310 6.818590 8.210001 24 C 6.280714 9.233298 10.030056 5.663241 7.369405 25 C 4.968435 7.923023 9.064583 4.532115 6.324449 26 C 5.196111 2.367273 3.612935 2.342013 2.887893 27 C 6.352442 3.616700 2.342122 2.627631 3.656509 28 C 7.499003 4.070732 1.339461 4.009259 4.610977 29 C 7.723536 3.611985 2.343712 4.918388 4.958578 30 C 6.809033 2.344339 3.599315 4.772158 4.416188 31 C 5.508467 1.358186 4.052408 3.662860 3.382542 32 H 8.245929 6.284478 6.279722 4.899075 3.110435 33 H 6.276708 2.707040 5.706312 4.608119 2.128161 34 H 4.198880 4.761282 5.713484 0.969119 3.361266 35 H 2.833449 2.346312 6.086074 3.345492 4.031552 36 H 2.447653 7.109459 10.562909 6.080042 6.841017 37 H 4.415205 8.577308 11.375603 6.623594 7.382749 38 H 6.760813 10.660603 12.741917 8.029911 8.952695 39 H 7.103609 9.694509 9.900819 5.846874 7.722051 40 H 4.904705 7.334322 8.065380 3.682717 5.836890 41 H 6.510435 4.498883 2.587479 2.230359 3.894627 42 H 8.747240 4.499481 2.580169 5.956852 5.918907 43 H 7.236552 2.554084 4.496843 5.736533 5.077270 44 H 3.719168 2.312929 6.376094 3.345704 2.054689 45 H 3.612815 3.890826 6.708402 2.588784 2.049053 46 H 4.228097 4.800589 5.422444 2.540386 5.189299 47 H 3.536852 4.578665 6.415356 3.889746 5.936377 48 H 4.640885 3.726988 4.690215 3.248679 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789163 6.651572 0.000000 9 N 9.721723 11.942472 7.610706 0.000000 10 C 1.318245 1.356455 6.091768 10.757581 0.000000 11 C 2.203851 1.314115 5.746162 11.695588 2.078488 12 C 2.430451 3.584108 3.283104 9.918472 3.457621 13 C 3.221844 4.405794 2.963318 9.986809 4.230461 14 C 4.648974 5.823604 2.467782 10.018831 5.719007 15 C 5.703293 6.882999 3.142090 10.299145 6.731290 16 C 4.935976 6.455215 1.300119 8.868127 6.158531 17 C 6.394584 8.085778 2.300854 7.743566 7.658986 18 C 5.661610 7.580931 1.375931 6.846026 6.970909 19 C 8.792100 11.025212 6.468956 1.158634 9.884901 20 C 6.125205 8.232591 2.455164 5.380107 7.419473 21 C 7.069027 9.143598 3.722328 4.820156 8.319644 22 C 7.816418 9.966064 4.862431 3.501060 9.016399 23 C 7.734717 9.966842 5.073005 2.586769 8.902570 24 C 6.876916 9.133830 4.233121 3.505127 8.061409 25 C 6.021292 8.234984 2.855527 4.824525 7.281155 26 C 3.702398 4.172072 4.422302 11.350024 4.319114 27 C 4.082560 4.502893 5.190489 11.583488 4.515741 28 C 5.068579 4.942436 6.532409 12.913181 5.204850 29 C 5.672069 5.102343 7.190799 13.960976 5.690904 30 C 5.400595 4.801286 6.662736 13.776252 5.528807 31 C 4.468186 4.327003 5.338327 12.531552 4.866859 32 H 2.092486 2.143154 6.809879 10.745512 1.076928 33 H 3.226183 2.143895 6.093656 12.474181 3.137062 34 H 3.386233 5.292488 2.029899 8.173758 4.614619 35 H 5.083475 5.901757 3.315725 10.920564 6.032929 36 H 7.280699 8.951976 3.338923 7.695924 8.525990 37 H 7.417270 9.360899 4.060843 5.622468 8.649432 38 H 8.652845 10.755623 5.819695 3.476949 9.817739 39 H 7.105126 9.360102 4.870888 3.484917 8.220669 40 H 5.547964 7.729020 2.501254 5.639044 6.798084 41 H 3.997206 4.827234 4.948765 10.816056 4.534237 42 H 6.587794 5.791733 8.259890 14.972130 6.464736 43 H 6.157796 5.301264 7.411719 14.657559 6.202018 44 H 3.273982 3.914145 3.771803 10.651476 4.104319 45 H 2.579392 4.189951 2.672809 8.938223 3.785604 46 H 5.611707 7.032349 2.938109 9.551425 6.684048 47 H 6.658600 7.847833 3.447485 10.482982 7.723559 48 H 5.917152 6.798893 4.142329 11.246180 6.789017 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702703 2.531727 1.561679 0.000000 15 C 5.857270 3.896299 2.547963 1.528993 0.000000 16 C 5.373629 2.892305 2.506854 1.498937 2.477774 17 C 7.071932 4.645332 4.779250 3.903468 4.685974 18 C 6.696430 4.258339 4.247306 3.658530 4.333345 19 C 10.704257 8.841620 8.905060 8.891499 9.204080 20 C 7.523767 5.235918 5.261356 4.916232 5.447542 21 C 8.466679 6.264483 6.496407 6.126550 6.741818 22 C 9.421365 7.344399 7.562092 7.319313 7.844904 23 C 9.536812 7.549555 7.604736 7.516075 7.880246 24 C 8.707906 6.719758 6.581241 6.570253 6.810114 25 C 7.670297 5.523568 5.328731 5.212407 5.507985 26 C 3.259589 2.525762 1.516947 2.515473 3.006573 27 C 3.943409 3.625349 2.523351 3.559703 3.579295 28 C 4.531421 4.763603 3.792511 4.700383 4.584065 29 C 4.582503 5.102001 4.331937 5.070116 5.086043 30 C 3.997517 4.386579 3.831889 4.401464 4.703010 31 C 3.290443 3.087008 2.547867 3.127864 3.706355 32 H 3.117408 4.442469 5.132790 6.640830 7.573792 33 H 1.077581 2.830804 3.658671 4.710731 5.873547 34 H 4.603839 2.599570 1.920296 2.527235 3.068569 35 H 4.668593 2.762352 2.159362 1.090497 2.156212 36 H 7.948906 5.591273 5.831112 4.937208 5.689534 37 H 8.607054 6.406921 6.778221 6.291638 7.028669 38 H 10.224483 8.199127 8.518514 8.249808 8.826498 39 H 9.038669 7.190327 6.928539 7.044341 7.142364 40 H 7.165405 5.052539 4.618487 4.582895 4.722873 41 H 4.418938 3.873269 2.715412 3.788726 3.673368 42 H 5.406021 6.148922 5.411201 6.114231 6.043618 43 H 4.481824 5.046265 4.675635 5.087272 5.452006 44 H 2.665273 1.087374 2.178345 2.673549 4.141054 45 H 3.283887 1.087797 2.157249 2.833814 4.199328 46 H 6.142456 4.161617 2.760314 2.154088 1.087939 47 H 6.760142 4.691456 3.500069 2.167306 1.088796 48 H 5.807264 4.235994 2.801834 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366980 0.000000 19 C 7.718651 6.598852 5.687406 0.000000 20 C 3.585556 2.530009 1.466033 4.221483 0.000000 21 C 4.709603 3.022228 2.496051 3.710362 1.397613 22 C 5.960954 4.396481 3.763631 2.447626 2.416316 23 C 6.306991 5.195598 4.259283 1.428137 2.793349 24 C 5.522067 4.930383 3.751822 2.449281 2.415918 25 C 4.142015 3.752912 2.477635 3.712922 1.397101 26 C 3.835456 6.193560 5.732099 10.294082 6.750920 27 C 4.835448 7.200594 6.552170 10.588695 7.394057 28 C 6.077623 8.476375 7.895286 11.935726 8.770105 29 C 6.520181 8.906955 8.515511 12.945052 9.535681 30 C 5.821421 8.120839 7.908251 12.713393 9.053193 31 C 4.491695 6.768296 6.556202 11.450783 7.717604 32 H 7.019730 8.422479 7.637400 9.956730 7.914735 33 H 5.498908 7.237821 7.041697 11.446364 8.022501 34 H 2.529527 4.276042 3.264168 7.120497 3.851955 35 H 2.116087 4.252485 4.323019 9.779633 5.689176 36 H 3.481332 1.075997 2.203985 6.591131 2.927951 37 H 4.814705 2.731867 2.718729 4.574226 2.152968 38 H 6.848461 5.060191 4.636395 2.663074 3.397059 39 H 6.161834 5.866956 4.619033 2.666453 3.396345 40 H 3.756430 4.016530 2.671388 4.586376 2.141196 41 H 4.860436 7.124758 6.299127 9.863633 6.960391 42 H 7.577932 9.966659 9.588026 13.970053 10.605075 43 H 6.461997 8.660899 8.591089 13.577659 9.806502 44 H 3.060620 4.679183 4.609136 9.551281 5.750791 45 H 2.612797 3.914389 3.434871 7.857994 4.297230 46 H 2.746479 4.795080 4.156554 8.493015 5.033087 47 H 2.700463 4.527337 4.398591 9.380586 5.563008 48 H 3.426836 5.714411 5.382094 10.168014 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381183 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780412 2.406076 1.382414 0.000000 26 C 8.006718 9.053887 9.029218 7.937268 6.724694 27 C 8.714699 9.636470 9.416524 8.208723 7.112206 28 C 10.091513 11.018849 10.782770 9.556900 8.479015 29 C 10.813081 11.837583 11.731427 10.566284 9.411071 30 C 10.258622 11.376336 11.430811 10.364255 9.128772 31 C 8.899550 10.035876 10.144044 9.126355 7.864620 32 H 8.766214 9.322829 9.097478 8.272129 7.647449 33 H 8.957874 10.007933 10.220196 9.410078 8.289036 34 H 5.171740 6.047485 5.879181 4.757099 3.587610 35 H 6.790268 8.055138 8.380814 7.520633 6.149031 36 H 2.920028 4.238647 5.259846 5.269686 4.275323 37 H 1.081307 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080354 2.148094 3.394238 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142609 40 H 3.382828 3.860289 3.387271 2.139819 1.079924 41 H 8.304940 9.114515 8.760842 7.496319 6.497347 42 H 11.888733 12.904881 12.773584 11.589038 10.452539 43 H 10.959296 12.127316 12.268063 11.252489 9.987173 44 H 6.678121 7.855380 8.218790 7.485601 6.241786 45 H 5.251059 6.310035 6.565201 5.828766 4.665924 46 H 6.391704 7.365634 7.231941 6.067399 4.845295 47 H 6.770586 7.910645 8.043889 7.063535 5.760942 48 H 7.795472 8.883884 8.868135 7.746134 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390668 0.000000 28 C 2.398946 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436441 2.783111 2.378409 1.387517 0.000000 31 C 1.389479 2.373341 2.712960 2.384856 1.379956 32 H 5.219406 5.217191 5.837704 6.421921 6.417065 33 H 3.299346 4.156630 4.572542 4.310199 3.475502 34 H 3.183459 3.589355 4.971578 5.853323 5.616078 35 H 2.703269 3.936448 4.873791 4.939439 4.025438 36 H 7.237586 8.269572 9.538234 9.933412 9.099131 37 H 8.289501 9.135561 10.493396 11.097885 10.419950 38 H 10.022310 10.652036 12.034724 12.820194 12.310164 39 H 8.176301 8.266925 9.568607 10.673204 10.610436 40 H 5.921114 6.188412 7.535825 8.523253 8.337656 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894345 3.393714 2.137986 1.079633 2.159456 43 H 3.399036 3.862466 3.373383 2.160342 1.079989 44 H 2.875976 4.168971 5.145557 5.204555 4.236071 45 H 3.446106 4.434943 5.672226 6.126195 5.453391 46 H 3.356479 3.618675 4.725460 5.487673 5.321954 47 H 3.999977 4.622965 5.535495 5.919131 5.450318 48 H 2.664987 3.048438 3.806708 4.220467 3.951932 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878341 4.148060 0.000000 34 H 4.418747 5.252814 5.157675 0.000000 35 H 2.790453 7.032585 4.431222 3.528522 0.000000 36 H 7.750785 9.266410 8.091059 5.310267 5.194024 37 H 9.043788 9.166876 9.002297 5.702558 6.803440 38 H 10.955894 10.101531 10.795747 7.067896 8.924627 39 H 9.443342 8.329736 9.800532 5.026528 8.055902 40 H 7.130451 7.186685 7.784771 2.795188 5.600138 41 H 3.357011 5.088603 4.841900 3.145997 4.416493 42 H 3.376704 7.120420 5.082397 6.901674 5.937983 43 H 2.127786 7.110588 3.742438 6.533516 4.513869 44 H 2.948576 5.147012 2.581322 3.520628 2.464786 45 H 4.132132 4.646102 3.732569 2.361637 3.245275 46 H 4.347502 7.416411 6.336806 2.607519 3.053048 47 H 4.501468 8.586351 6.693999 3.903176 2.518047 48 H 3.199103 7.636112 5.733029 3.698605 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297300 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281166 4.940367 4.283844 0.000000 40 H 4.740895 4.280255 4.940613 2.472532 0.000000 41 H 8.198212 8.838699 10.154475 7.450115 5.522678 42 H 10.988250 12.176645 13.891996 11.657951 9.545086 43 H 9.585849 11.034332 13.026398 11.553250 9.242466 44 H 5.546361 6.652818 8.645534 8.045805 5.849801 45 H 4.817981 5.401874 7.141776 6.379188 4.346136 46 H 5.810456 6.836012 8.392492 6.285618 3.953928 47 H 5.427317 6.972958 8.846551 7.466394 5.083468 48 H 6.717020 8.086100 9.876457 7.999762 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940528 2.521895 0.000000 44 H 4.625733 6.213780 4.689126 0.000000 45 H 4.473070 7.183199 6.118078 1.769820 0.000000 46 H 3.387630 6.440853 6.183995 4.647812 4.310884 47 H 4.739942 6.824275 6.074691 4.784559 4.893271 48 H 3.332812 5.111111 4.706332 4.428246 4.766201 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766835 1.768460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655754 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.32349 -24.92191 -24.90034 -19.32312 -14.56430 Alpha occ. eigenvalues -- -14.51448 -14.49408 -14.48182 -14.46097 -10.40901 Alpha occ. eigenvalues -- -10.40762 -10.40252 -10.40102 -10.37896 -10.36882 Alpha occ. eigenvalues -- -10.36682 -10.36580 -10.36426 -10.35482 -10.35284 Alpha occ. eigenvalues -- -10.34888 -10.34599 -10.34427 -10.34412 -10.34253 Alpha occ. eigenvalues -- -10.34201 -10.33726 -10.33721 -10.33347 -10.32712 Alpha occ. eigenvalues -- -10.31512 -8.11125 -6.04797 -6.04452 -6.04187 Alpha occ. eigenvalues -- -1.27847 -1.26277 -1.10749 -1.07718 -1.02913 Alpha occ. eigenvalues -- -0.93863 -0.92999 -0.91527 -0.91242 -0.87308 Alpha occ. eigenvalues -- -0.86009 -0.85591 -0.83443 -0.81031 -0.80278 Alpha occ. eigenvalues -- -0.78777 -0.77022 -0.76663 -0.70353 -0.69334 Alpha occ. eigenvalues -- -0.68011 -0.66283 -0.65996 -0.64257 -0.63401 Alpha occ. eigenvalues -- -0.62642 -0.61407 -0.59262 -0.59096 -0.57301 Alpha occ. eigenvalues -- -0.56234 -0.56179 -0.55232 -0.54282 -0.52674 Alpha occ. eigenvalues -- -0.51595 -0.51134 -0.50522 -0.49914 -0.48983 Alpha occ. eigenvalues -- -0.48777 -0.48739 -0.47575 -0.46896 -0.46785 Alpha occ. eigenvalues -- -0.46521 -0.46329 -0.45447 -0.45012 -0.44703 Alpha occ. eigenvalues -- -0.43677 -0.43135 -0.42896 -0.42348 -0.41013 Alpha occ. eigenvalues -- -0.40770 -0.40361 -0.40263 -0.39403 -0.39053 Alpha occ. eigenvalues -- -0.38104 -0.37752 -0.37266 -0.36978 -0.36617 Alpha occ. eigenvalues -- -0.34856 -0.33986 -0.33075 -0.32410 -0.31176 Alpha occ. eigenvalues -- -0.30877 -0.29643 -0.29582 -0.28646 -0.28491 Alpha occ. eigenvalues -- -0.26833 -0.26235 -0.25673 Alpha virt. eigenvalues -- -0.06757 -0.03937 -0.02080 -0.01806 0.00011 Alpha virt. eigenvalues -- 0.00144 0.02466 0.03315 0.04772 0.07328 Alpha virt. eigenvalues -- 0.07417 0.08531 0.09521 0.10427 0.10763 Alpha virt. eigenvalues -- 0.11405 0.12264 0.13049 0.13336 0.14242 Alpha virt. eigenvalues -- 0.14769 0.15239 0.15839 0.16033 0.16467 Alpha virt. eigenvalues -- 0.16893 0.17484 0.17819 0.18065 0.18368 Alpha virt. eigenvalues -- 0.18592 0.19096 0.19473 0.20506 0.21331 Alpha virt. eigenvalues -- 0.22312 0.22809 0.23418 0.24089 0.25117 Alpha virt. eigenvalues -- 0.26124 0.26171 0.27167 0.27534 0.28233 Alpha virt. eigenvalues -- 0.28857 0.29307 0.30706 0.31896 0.32416 Alpha virt. eigenvalues -- 0.32704 0.34140 0.34184 0.34709 0.35927 Alpha virt. eigenvalues -- 0.36913 0.38189 0.38719 0.40647 0.41120 Alpha virt. eigenvalues -- 0.43364 0.44124 0.44722 0.46498 0.47621 Alpha virt. eigenvalues -- 0.49017 0.49516 0.49911 0.50924 0.51379 Alpha virt. eigenvalues -- 0.52080 0.52554 0.52804 0.53585 0.53797 Alpha virt. eigenvalues -- 0.54219 0.54575 0.55708 0.55765 0.56120 Alpha virt. eigenvalues -- 0.56733 0.57295 0.57816 0.57935 0.58340 Alpha virt. eigenvalues -- 0.58686 0.58901 0.59684 0.60108 0.60559 Alpha virt. eigenvalues -- 0.60772 0.60977 0.62206 0.62516 0.62826 Alpha virt. eigenvalues -- 0.63457 0.63888 0.65008 0.65902 0.66319 Alpha virt. eigenvalues -- 0.66916 0.67862 0.68430 0.68731 0.69412 Alpha virt. eigenvalues -- 0.69666 0.70746 0.71009 0.71843 0.73113 Alpha virt. eigenvalues -- 0.73477 0.73662 0.74506 0.75334 0.76409 Alpha virt. eigenvalues -- 0.77054 0.77532 0.78431 0.78631 0.78790 Alpha virt. eigenvalues -- 0.79732 0.79980 0.80358 0.80823 0.81289 Alpha virt. eigenvalues -- 0.81732 0.82275 0.82595 0.83101 0.83608 Alpha virt. eigenvalues -- 0.84494 0.84884 0.85138 0.85485 0.86214 Alpha virt. eigenvalues -- 0.86755 0.87390 0.87939 0.88162 0.88601 Alpha virt. eigenvalues -- 0.89065 0.89207 0.89909 0.90773 0.91810 Alpha virt. eigenvalues -- 0.92522 0.93318 0.93570 0.93907 0.95426 Alpha virt. eigenvalues -- 0.95710 0.95909 0.96276 0.97907 0.98626 Alpha virt. eigenvalues -- 0.99846 1.00275 1.01398 1.01991 1.03065 Alpha virt. eigenvalues -- 1.04268 1.04508 1.05953 1.07613 1.09687 Alpha virt. eigenvalues -- 1.10743 1.11581 1.12316 1.13184 1.13646 Alpha virt. eigenvalues -- 1.14544 1.14717 1.16478 1.17732 1.18319 Alpha virt. eigenvalues -- 1.19478 1.19958 1.20311 1.21111 1.21538 Alpha virt. eigenvalues -- 1.23405 1.23719 1.25071 1.25965 1.26909 Alpha virt. eigenvalues -- 1.27731 1.29445 1.30867 1.31011 1.32216 Alpha virt. eigenvalues -- 1.33033 1.33892 1.34794 1.35662 1.36324 Alpha virt. eigenvalues -- 1.36551 1.37018 1.37221 1.37319 1.37957 Alpha virt. eigenvalues -- 1.38762 1.39068 1.40108 1.40849 1.41507 Alpha virt. eigenvalues -- 1.43591 1.43970 1.44503 1.46688 1.46853 Alpha virt. eigenvalues -- 1.47772 1.48395 1.49141 1.49854 1.51294 Alpha virt. eigenvalues -- 1.52396 1.52880 1.52994 1.54884 1.55680 Alpha virt. eigenvalues -- 1.57467 1.58387 1.58941 1.60262 1.62819 Alpha virt. eigenvalues -- 1.63718 1.65346 1.66834 1.67865 1.69283 Alpha virt. eigenvalues -- 1.70204 1.73970 1.74766 1.75040 1.75630 Alpha virt. eigenvalues -- 1.76496 1.76768 1.77141 1.79120 1.79353 Alpha virt. eigenvalues -- 1.79849 1.80704 1.81670 1.82065 1.83199 Alpha virt. eigenvalues -- 1.83439 1.84708 1.85373 1.85801 1.86545 Alpha virt. eigenvalues -- 1.87044 1.87892 1.88502 1.90293 1.90578 Alpha virt. eigenvalues -- 1.91688 1.92254 1.92772 1.93062 1.93426 Alpha virt. eigenvalues -- 1.93858 1.94381 1.94946 1.95618 1.96593 Alpha virt. eigenvalues -- 1.96657 1.97027 1.97382 1.98129 1.99147 Alpha virt. eigenvalues -- 2.00548 2.01250 2.01610 2.02954 2.03738 Alpha virt. eigenvalues -- 2.05034 2.06099 2.06275 2.06936 2.08078 Alpha virt. eigenvalues -- 2.08410 2.09493 2.10177 2.10678 2.11281 Alpha virt. eigenvalues -- 2.12679 2.13087 2.14485 2.16011 2.16731 Alpha virt. eigenvalues -- 2.17994 2.18383 2.19907 2.21899 2.22590 Alpha virt. eigenvalues -- 2.23850 2.24344 2.24897 2.25260 2.26524 Alpha virt. eigenvalues -- 2.26887 2.27606 2.28363 2.28866 2.29454 Alpha virt. eigenvalues -- 2.29959 2.31598 2.32144 2.32618 2.33745 Alpha virt. eigenvalues -- 2.34219 2.34682 2.35911 2.36653 2.37408 Alpha virt. eigenvalues -- 2.38829 2.39261 2.39429 2.40445 2.40672 Alpha virt. eigenvalues -- 2.41339 2.43066 2.43471 2.43559 2.45197 Alpha virt. eigenvalues -- 2.46583 2.47636 2.47816 2.48628 2.49769 Alpha virt. eigenvalues -- 2.50363 2.52139 2.52526 2.52740 2.53696 Alpha virt. eigenvalues -- 2.54516 2.55312 2.56841 2.57679 2.57929 Alpha virt. eigenvalues -- 2.58534 2.59134 2.62432 2.62568 2.63056 Alpha virt. eigenvalues -- 2.63517 2.64046 2.64247 2.64836 2.65394 Alpha virt. eigenvalues -- 2.66305 2.68020 2.68573 2.68872 2.70417 Alpha virt. eigenvalues -- 2.71416 2.72299 2.73514 2.74936 2.75687 Alpha virt. eigenvalues -- 2.76338 2.76988 2.79680 2.81399 2.82147 Alpha virt. eigenvalues -- 2.83094 2.83463 2.84174 2.85313 2.87537 Alpha virt. eigenvalues -- 2.89242 2.90060 2.91185 2.92923 2.95824 Alpha virt. eigenvalues -- 2.96690 2.97336 3.01203 3.02329 3.04448 Alpha virt. eigenvalues -- 3.05280 3.05415 3.07706 3.09111 3.12147 Alpha virt. eigenvalues -- 3.15121 3.16323 3.17983 3.19138 3.21349 Alpha virt. eigenvalues -- 3.22379 3.24205 3.26303 3.28716 3.32427 Alpha virt. eigenvalues -- 3.34906 3.35626 3.37414 3.38405 3.43969 Alpha virt. eigenvalues -- 3.45381 3.47375 3.47880 3.49952 3.50261 Alpha virt. eigenvalues -- 3.51167 3.57340 3.58881 3.78159 3.79988 Alpha virt. eigenvalues -- 3.82262 3.92891 4.05033 4.05286 4.06692 Alpha virt. eigenvalues -- 4.09130 4.10549 4.11696 4.12647 4.13148 Alpha virt. eigenvalues -- 4.17813 4.19139 4.24557 4.25533 4.29655 Alpha virt. eigenvalues -- 4.33067 4.36779 4.39597 4.40253 4.41957 Alpha virt. eigenvalues -- 4.45149 4.46836 4.51325 4.61532 4.62744 Alpha virt. eigenvalues -- 4.68008 4.76262 4.83636 4.89134 5.32372 Alpha virt. eigenvalues -- 5.81663 Condensed to atoms (all 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C -0.011921 -0.000186 -0.000181 -0.012668 -0.000000 -0.000000 19 C -0.000233 -0.006444 -0.006597 -0.000206 -0.000000 0.000000 20 C -0.038460 0.003139 0.003118 -0.038201 -0.000000 -0.000000 21 C 0.367263 -0.031729 0.000576 0.005013 -0.000000 -0.000000 22 C -0.033584 0.375282 0.004515 0.000549 0.000000 -0.000000 23 C 0.003788 -0.038411 -0.039301 0.003739 -0.000000 -0.000000 24 C 0.000566 0.004514 0.376688 -0.035197 0.000000 0.000000 25 C 0.005198 0.000582 -0.031352 0.373895 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.028862 -0.000087 27 C 0.000000 -0.000000 -0.000000 0.000000 0.367374 0.006212 28 C 0.000000 -0.000000 -0.000000 0.000000 -0.034649 -0.030800 29 C -0.000000 0.000000 0.000000 -0.000000 0.005753 0.368026 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000177 -0.034024 31 C 0.000000 -0.000000 0.000000 -0.000000 0.005235 0.003960 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 -0.000001 34 H -0.000000 0.000000 -0.000001 0.001429 -0.000288 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000027 0.000000 36 H 0.002498 -0.000001 0.000000 -0.000008 0.000000 -0.000000 37 H 0.595427 -0.005194 0.000017 -0.000155 0.000000 -0.000000 38 H -0.005194 0.563984 -0.000150 0.000016 -0.000000 0.000000 39 H 0.000017 -0.000150 0.560101 -0.004836 0.000000 -0.000000 40 H -0.000155 0.000016 -0.004836 0.561036 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.524342 -0.000132 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000132 0.562513 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000010 -0.005814 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000023 0.000000 45 H 0.000000 0.000000 0.000000 0.000002 -0.000019 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000099 0.000104 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000004 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000891 -0.000659 0.000117 0.002587 -0.000259 2 F -0.000268 0.009933 0.000190 -0.000004 -0.000001 0.000003 3 F -0.000020 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 4 O 0.000000 0.003709 -0.004147 0.013240 0.000261 -0.000110 5 N 0.000000 -0.034515 -0.030621 -0.000002 0.000001 -0.000000 6 N 0.000000 0.003678 0.003550 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000245 -0.000214 0.000000 0.000000 -0.000000 8 N 0.000000 0.000259 0.003579 0.005087 -0.000349 0.000144 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000319 0.000025 -0.000000 -0.000000 -0.000000 11 C -0.000008 -0.001070 0.003877 -0.000000 0.000000 0.000001 12 C 0.000004 0.362935 0.368986 0.000506 -0.000070 0.000081 13 C -0.000151 -0.032646 -0.033085 -0.007392 0.004798 -0.008582 14 C 0.000002 0.000967 -0.008947 -0.034100 -0.030224 -0.030393 15 C 0.000001 -0.000053 -0.000089 0.386940 0.380747 0.382889 16 C -0.000000 0.000877 0.004489 -0.009676 -0.003607 0.005898 17 C 0.000000 -0.000018 -0.000017 -0.000001 -0.000099 0.000001 18 C -0.000000 -0.000029 0.001018 0.000078 -0.000025 -0.000000 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000058 -0.000007 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000003 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 0.000001 -0.000013 0.000000 0.000000 26 C 0.006161 -0.007149 0.005643 -0.002061 0.000045 0.008898 27 C 0.000239 -0.000420 -0.000055 0.000640 0.000020 0.000978 28 C 0.003186 0.000005 0.000001 0.000005 0.000002 -0.000080 29 C -0.030911 -0.000011 -0.000000 -0.000000 -0.000000 -0.000014 30 C 0.362746 0.000317 0.000001 0.000003 -0.000001 -0.000086 31 C -0.029985 0.002172 0.000087 0.000015 0.000056 0.001187 32 H -0.000000 0.000007 -0.000014 -0.000000 -0.000000 -0.000000 33 H 0.000073 0.001552 -0.000099 0.000000 0.000000 0.000000 34 H -0.000000 0.000094 0.004210 0.000056 -0.000057 -0.000026 35 H 0.000005 0.001670 0.000072 0.005131 -0.003343 -0.003446 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 38 H -0.000000 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 0.000002 0.000099 0.000000 -0.000000 41 H 0.000010 -0.000023 -0.000019 0.000104 0.000004 0.000001 42 H -0.005814 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.564452 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.572743 -0.022431 -0.000018 -0.000007 -0.000009 45 H -0.000000 -0.022431 0.552898 -0.000010 0.000001 -0.000001 46 H 0.000000 -0.000018 -0.000010 0.552187 -0.027036 -0.025094 47 H -0.000000 -0.000007 0.000001 -0.027036 0.582393 -0.027046 48 H -0.000001 -0.000009 -0.000001 -0.025094 -0.027046 0.562132 Mulliken charges: 1 1 S 0.303390 2 F -0.313111 3 F -0.297266 4 O -0.562033 5 N -0.299683 6 N -0.260173 7 N -0.471510 8 N -0.507584 9 N -0.461926 10 C 0.212960 11 C 0.286688 12 C -0.049741 13 C 0.226087 14 C -0.143457 15 C -0.315366 16 C 0.061511 17 C -0.361945 18 C 0.263338 19 C 0.241398 20 C 0.071427 21 C -0.122405 22 C -0.086673 23 C 0.061595 24 C -0.081687 25 C -0.112559 26 C -0.015761 27 C -0.144042 28 C 0.354800 29 C -0.146498 30 C -0.144293 31 C 0.307638 32 H 0.123891 33 H 0.134806 34 H 0.336420 35 H 0.131632 36 H 0.158738 37 H 0.109691 38 H 0.134009 39 H 0.136857 40 H 0.134306 41 H 0.161426 42 H 0.131224 43 H 0.130279 44 H 0.136664 45 H 0.151843 46 H 0.141209 47 H 0.120950 48 H 0.132935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.303390 2 F -0.313111 3 F -0.297266 4 O -0.225613 5 N -0.299683 6 N -0.260173 7 N -0.471510 8 N -0.507584 9 N -0.461926 10 C 0.336851 11 C 0.421493 12 C 0.238767 13 C 0.226087 14 C -0.011826 15 C 0.079727 16 C 0.061511 17 C -0.203207 18 C 0.263338 19 C 0.241398 20 C 0.071427 21 C -0.012714 22 C 0.047336 23 C 0.061595 24 C 0.055170 25 C 0.021747 26 C -0.015761 27 C 0.017384 28 C 0.354800 29 C -0.015273 30 C -0.014014 31 C 0.307638 Electronic spatial extent (au): = 100053.0143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7831 Y= 0.0530 Z= -1.8080 Tot= 7.9906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -191.7123 YY= -203.6916 ZZ= -213.2569 XY= -63.3384 XZ= -60.8907 YZ= 0.7071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1746 YY= -0.8047 ZZ= -10.3700 XY= -63.3384 XZ= -60.8907 YZ= 0.7071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -234.8531 YYY= -5198.9573 ZZZ= -3631.1141 XYY= -683.7849 XXY= -1594.7535 XXZ= -1139.2684 XZZ= -721.6868 YZZ= -1456.4731 YYZ= -1124.3665 XYZ= -368.5636 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3545.3320 YYYY= -95489.6036 ZZZZ= -55214.2273 XXXY= -1659.3791 XXXZ= -2154.9468 YYYX= -8378.9460 YYYZ= -26026.9746 ZZZX= -9269.2221 ZZZY= -22445.1041 XXYY= -15206.4529 XXZZ= -10006.5114 YYZZ= -20898.8335 XXYZ= -7969.1603 YYXZ= -3365.1872 ZZXY= -3810.8926 N-N= 3.133271614618D+03 E-N=-1.047012619984D+04 KE= 1.783989479133D+03 THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Feb 15 05:27:34 2024. Job cpu time: 2 days 8 hours 37 minutes 41.0 seconds. Elapsed time: 0 days 14 hours 10 minutes 38.1 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 24 Scr= 1